diff --git a/Testing/Temporary/CTestCostData.txt b/Testing/Temporary/CTestCostData.txt new file mode 100644 index 0000000000..ed97d539c0 --- /dev/null +++ b/Testing/Temporary/CTestCostData.txt @@ -0,0 +1 @@ +--- diff --git a/blas-test.md b/blas-test.md new file mode 100644 index 0000000000..e69de29bb2 diff --git a/deps/LibComm b/deps/LibComm new file mode 160000 index 0000000000..ec984514b4 --- /dev/null +++ b/deps/LibComm @@ -0,0 +1 @@ +Subproject commit ec984514b44480e98bd1578bcacca7a19c849724 diff --git a/deps/LibRI b/deps/LibRI new file mode 160000 index 0000000000..553c91c0be --- /dev/null +++ b/deps/LibRI @@ -0,0 +1 @@ +Subproject commit 553c91c0be1d60a86e7666f0502ef866c366c600 diff --git a/examples/02_scf/lcao_Cu/scf.output b/examples/02_scf/lcao_Cu/scf.output new file mode 100644 index 0000000000..211eb58495 --- /dev/null +++ b/examples/02_scf/lcao_Cu/scf.output @@ -0,0 +1,65 @@ + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:29:09 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:29:09 2025 + MAKE THE DIR : OUT.ABACUS/ + PROC 0 Please delete the file named by OUT.suffix !!! + CAN NOT MAKE THE OUT DIR....... + +TIME STATISTICS +----------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------- + total 0.01 1 0.01 100.00 +----------------------------------------------------- + + See output information in : OUT.ABACUS/ +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: The lattice vector is left-handed; a right-handed vector is prefered. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : 32 * 32 * 32 + UNIFORM GRID DIM(BIG): 8 * 8 * 8 + DONE(0.0245374 SEC) : SETUP UNITCELL + DONE(0.0512807 SEC) : SYMMETRY + DONE(0.128367 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE + 1 8 1 1 18 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Cu 2s2p2d-7au 18 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.129951 SEC) : INIT PLANEWAVE + DONE(0.232349 SEC) : LOCAL POTENTIAL + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + DONE(0.257431 SEC) : INIT SCF diff --git a/examples/02_scf/pw_Si2/cg-ntry.out b/examples/02_scf/pw_Si2/cg-ntry.out new file mode 100644 index 0000000000..16c37bea3e --- /dev/null +++ b/examples/02_scf/pw_Si2/cg-ntry.out @@ -0,0 +1,129 @@ + + ABACUS v3.9.0.15 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 860ce0f38 (Thu Sep 25 18:15:52 2025 +0800) + + Sun Sep 28 01:11:50 2025 + MAKE THE DIR : OUT.cg_ntry/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz (x2) +WARNING: some of potential function is set to zero cause of less than 1e-30. + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + DONE(0.0437164 SEC) : SETUP UNITCELL + DONE(0.0705068 SEC) : SYMMETRY + DONE(0.14729 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 1 4 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.153786 SEC) : INIT PLANEWAVE + DONE(0.157748 SEC) : LOCAL POTENTIAL + DONE(0.168965 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.62305 + DONE(0.180251 SEC) : INIT BASIS + + ================================================================ + SELF-CONSISTENT: + ================================================================ + START CHARGE : atomic + DONE(0.666637 SEC) : INIT SCF +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.15455418e+02 0.00000000e+00 6.8509e-02 4.62 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 + CG2 -2.15503134e+02 -4.77161657e-02 1.9163e-03 1.67 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 + CG3 -2.15505578e+02 -2.44356181e-03 2.1974e-05 2.23 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 + CG4 -2.15505696e+02 -1.18765650e-04 4.7574e-07 2.48 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 +ntry = 0 + CG5 -2.15505698e+02 -2.05020361e-06 2.2014e-08 2.42 + +TIME STATISTICS +----------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------------------- + total 14.10 17 0.83 100.00 + Driver atomic_world 14.10 1 14.10 100.00 + Relax_Driver relax_driver 13.92 1 13.92 98.71 + ESolver_KS runner 13.92 1 13.92 98.71 + ESolver_KS_PW before_scf 0.49 1 0.49 3.45 + PSIInit initialize_psi 0.46 1 0.46 3.24 + DiagoIterAssist diag_subspace 4.05 20 0.20 28.75 + Operator hPsi 11.64 2339 0.00 82.57 + Operator veff_pw 11.03 2339 0.00 78.25 + PW_Basis_K recip2real 6.80 3531 0.00 48.25 + PW_Basis_K real2recip 5.31 2859 0.00 37.64 + Operator nonlocal_pw 0.55 2339 0.00 3.87 + Nonlocal add_nonlocal_pp 0.43 2339 0.00 3.08 + DiagoAssist diag_subspace 4.05 20 0.20 28.76 + ESolver_KS_PW hamilt2rho_single 13.32 6 2.22 94.45 + HSolverPW solve 13.26 6 2.21 94.07 + HSolverPW solve_psik 11.96 48 0.25 84.84 + DiagoCG diag_once 10.20 48 0.21 72.38 + ElecStatePW psiToRho 1.27 6 0.21 9.03 +----------------------------------------------------------------- + + + START Time : Sun Sep 28 01:11:50 2025 + FINISH Time : Sun Sep 28 01:12:04 2025 + TOTAL Time : 14 + SEE INFORMATION IN : OUT.cg_ntry/ diff --git a/examples/02_scf/pw_Si2/cg.out b/examples/02_scf/pw_Si2/cg.out new file mode 100644 index 0000000000..15f39c6d7f --- /dev/null +++ b/examples/02_scf/pw_Si2/cg.out @@ -0,0 +1,81 @@ + + ABACUS v3.9.0.14 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 002786e9f (Sat Sep 20 14:53:41 2025 +0800) + + Fri Sep 26 11:10:34 2025 + MAKE THE DIR : OUT.cg/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz (x2) +WARNING: some of potential function is set to zero cause of less than 1e-30. + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + DONE(0.0573098 SEC) : SETUP UNITCELL + DONE(0.0856557 SEC) : SYMMETRY + DONE(0.167417 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 8 32 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.169926 SEC) : INIT PLANEWAVE + DONE(0.17137 SEC) : LOCAL POTENTIAL + DONE(0.183837 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 0.466553 + DONE(0.195448 SEC) : INIT BASIS + + ================================================================ + SELF-CONSISTENT: + ================================================================ + START CHARGE : atomic + DONE(0.256495 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.15457234e+02 0.00000000e+00 6.8569e-02 0.56 + CG2 -2.15503372e+02 -4.61371898e-02 1.8978e-03 0.20 + CG3 -2.15505536e+02 -2.16417006e-03 2.1861e-05 0.25 + CG4 -2.15505697e+02 -1.60845184e-04 6.0180e-07 0.27 + CG5 -2.15505698e+02 -1.75455021e-06 1.4861e-08 0.27 + +TIME STATISTICS +--------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +--------------------------------------------------------------- + total 1.80 17 0.11 100.00 + Driver atomic_world 1.80 1 1.80 100.00 + Driver reading 0.02 1 0.02 1.09 + Symmetry analy_sys 0.03 1 0.03 1.57 + Relax_Driver relax_driver 1.60 1 1.60 89.13 + ESolver_KS runner 1.60 1 1.60 89.12 + ESolver_KS_PW before_scf 0.06 1 0.06 3.39 + PSIInit initialize_psi 0.05 1 0.05 2.76 + DiagoAssist diag_subspace 0.23 40 0.01 12.71 + Operator hPsi 1.29 2358 0.00 71.56 + Operator veff_pw 1.23 2358 0.00 68.41 + PW_Basis_K recip2real 0.73 3550 0.00 40.61 + PW_Basis_K real2recip 0.61 2878 0.00 33.63 + Operator nonlocal_pw 0.05 2358 0.00 2.64 + ESolver_KS_PW hamilt2rho_single 1.53 6 0.25 84.82 + HSolverPW solve 1.51 6 0.25 83.98 + HSolverPW solve_psik 1.39 48 0.03 77.01 + DiagoCG diag_once 1.20 48 0.03 66.80 + ElecStatePW psiToRho 0.12 6 0.02 6.78 +--------------------------------------------------------------- + + + START Time : Fri Sep 26 11:10:34 2025 + FINISH Time : Fri Sep 26 11:10:35 2025 + TOTAL Time : 1 + SEE INFORMATION IN : OUT.cg/ diff --git a/examples/02_scf/pw_Si2/cg2.out b/examples/02_scf/pw_Si2/cg2.out new file mode 100644 index 0000000000..55abcfacaa --- /dev/null +++ b/examples/02_scf/pw_Si2/cg2.out @@ -0,0 +1,81 @@ + + ABACUS v3.9.0.15 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 860ce0f38 (Thu Sep 25 18:15:52 2025 +0800) + + Sun Sep 28 00:08:09 2025 + MAKE THE DIR : OUT.cg_new/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz (x2) +WARNING: some of potential function is set to zero cause of less than 1e-30. + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + DONE(0.0437151 SEC) : SETUP UNITCELL + DONE(0.0692912 SEC) : SYMMETRY + DONE(0.14622 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 1 4 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.152698 SEC) : INIT PLANEWAVE + DONE(0.156751 SEC) : LOCAL POTENTIAL + DONE(0.167649 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.62305 + DONE(0.178299 SEC) : INIT BASIS + + ================================================================ + SELF-CONSISTENT: + ================================================================ + START CHARGE : atomic + DONE(0.668712 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.15455418e+02 0.00000000e+00 6.8509e-02 4.59 + CG2 -2.15503134e+02 -4.77161657e-02 1.9163e-03 1.70 + CG3 -2.15505578e+02 -2.44356181e-03 2.1974e-05 2.23 + CG4 -2.15505696e+02 -1.18765650e-04 4.7574e-07 2.42 + CG5 -2.15505698e+02 -2.05020468e-06 2.2014e-08 2.37 + +TIME STATISTICS +----------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------------------- + total 13.99 17 0.82 100.00 + Driver atomic_world 13.99 1 13.99 100.00 + Relax_Driver relax_driver 13.81 1 13.81 98.72 + ESolver_KS runner 13.81 1 13.81 98.72 + ESolver_KS_PW before_scf 0.49 1 0.49 3.51 + PSIInit initialize_psi 0.46 1 0.46 3.30 + DiagoIterAssist diag_subspace 4.02 20 0.20 28.73 + Operator hPsi 11.54 2339 0.00 82.52 + Operator veff_pw 10.88 2339 0.00 77.81 + PW_Basis_K recip2real 6.73 3531 0.00 48.12 + PW_Basis_K real2recip 5.23 2859 0.00 37.40 + Operator nonlocal_pw 0.60 2339 0.00 4.26 + Nonlocal add_nonlocal_pp 0.48 2339 0.00 3.45 + DiagoAssist diag_subspace 4.01 20 0.20 28.70 + ESolver_KS_PW hamilt2rho_single 13.20 6 2.20 94.39 + HSolverPW solve 13.15 6 2.19 94.00 + HSolverPW solve_psik 11.85 48 0.25 84.69 + DiagoCG diag_once 10.11 48 0.21 72.25 + ElecStatePW psiToRho 1.27 6 0.21 9.10 +----------------------------------------------------------------- + + + START Time : Sun Sep 28 00:08:09 2025 + FINISH Time : Sun Sep 28 00:08:23 2025 + TOTAL Time : 14 + SEE INFORMATION IN : OUT.cg_new/ diff --git a/examples/02_scf/pw_Si2/mpi2-i2024-develop.output b/examples/02_scf/pw_Si2/mpi2-i2024-develop.output new file mode 100644 index 0000000000..60d0477684 --- /dev/null +++ b/examples/02_scf/pw_Si2/mpi2-i2024-develop.output @@ -0,0 +1,78 @@ + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 12:07:55 2025 + MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + DONE(0.143232 SEC) : SETUP UNITCELL + DONE(0.330735 SEC) : SYMMETRY + DONE(0.735468 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 2 2 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.744705 SEC) : INIT PLANEWAVE + DONE(0.756605 SEC) : LOCAL POTENTIAL + DONE(0.822382 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 1.81665 + DONE(0.859688 SEC) : INIT BASIS + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + DONE(1.09339 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + DS1 -2.15454411e+02 0.00000000e+00 6.9822e-02 10.93 + DS2 -2.15503977e+02 -4.95659606e-02 1.7860e-03 4.30 + DS3 -2.15505645e+02 -1.66797037e-03 2.6320e-05 5.35 + DS4 -2.15505697e+02 -5.20233180e-05 3.5142e-07 5.01 + DS5 -2.15505698e+02 -1.56707639e-06 2.5637e-08 5.42 + +TIME STATISTICS +------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +------------------------------------------------------------------- + total 32.17 17 1.89 100.00 + Driver atomic_world 32.17 1 32.17 100.00 + Ions opt_ions 31.29 1 31.29 97.28 + ESolver_KS runner 31.29 1 31.29 97.28 + ESolver_KS_PW hamilt2rho_single 30.45 6 5.08 94.68 + HSolverPW solve 30.12 6 5.02 93.64 + HSolverPW solve_psik 25.87 48 0.54 80.44 + Diago_DavSubspace diag_once 25.84 48 0.54 80.32 + Diago_DavSubspace first 7.92 48 0.17 24.63 + Operator hPsi 21.10 198 0.11 65.60 + Operator veff_pw 20.33 198 0.10 63.22 + PW_Basis_K recip2real 12.47 2561 0.00 38.76 + PW_Basis_K real2recip 11.91 1889 0.01 37.03 + Operator nonlocal_pw 0.76 198 0.00 2.37 + Diago_DavSubspace cal_elem 1.32 198 0.01 4.12 + Diago_DavSubspace diag_zhegvx 2.48 198 0.01 7.71 + Diago_DavSubspace cal_grad 14.34 150 0.10 44.60 + ElecStatePW psiToRho 4.16 6 0.69 12.94 +------------------------------------------------------------------- + + + START Time : Fri Jul 11 12:07:55 2025 + FINISH Time : Fri Jul 11 12:08:27 2025 + TOTAL Time : 32 + SEE INFORMATION IN : OUT.ABACUS/ diff --git a/examples/02_scf/pw_Si2/mpi2-i2025-develop.output b/examples/02_scf/pw_Si2/mpi2-i2025-develop.output new file mode 100644 index 0000000000..00239b8feb --- /dev/null +++ b/examples/02_scf/pw_Si2/mpi2-i2025-develop.output @@ -0,0 +1,82 @@ + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 14:43:20 2025 + MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + DONE(0.329398 SEC) : SETUP UNITCELL + DONE(0.644493 SEC) : SYMMETRY + DONE(1.49472 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 2 2 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(1.53458 SEC) : INIT PLANEWAVE + DONE(1.55757 SEC) : LOCAL POTENTIAL + DONE(1.67341 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 1.81665 + DONE(1.75488 SEC) : INIT BASIS + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + DONE(2.00334 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + DS1 -2.15454411e+02 0.00000000e+00 6.9822e-02 7.84 + DS2 -2.15503977e+02 -4.95659606e-02 1.7860e-03 1.98 + DS3 -2.15505645e+02 -1.66797037e-03 2.6320e-05 2.30 + DS4 -2.15505697e+02 -5.20233180e-05 3.5142e-07 2.91 + DS5 -2.15505698e+02 -1.56707530e-06 2.5637e-08 4.44 + +TIME STATISTICS +------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +------------------------------------------------------------------- + total 21.53 17 1.27 100.00 + Driver atomic_world 21.53 1 21.53 100.00 + Driver reading 0.22 1 0.22 1.00 + Symmetry analy_sys 0.30 1 0.30 1.37 + Ions opt_ions 19.76 1 19.76 91.78 + ESolver_KS runner 19.76 1 19.76 91.78 + ESolver_KS_PW before_scf 0.25 1 0.25 1.15 + Potential cal_veff 0.34 6 0.06 1.57 + ESolver_KS_PW hamilt2rho_single 18.96 6 3.16 88.06 + HSolverPW solve 18.82 6 3.14 87.43 + HSolverPW solve_psik 16.70 48 0.35 77.55 + Diago_DavSubspace diag_once 16.67 48 0.35 77.43 + Diago_DavSubspace first 5.08 48 0.11 23.60 + Operator hPsi 12.52 198 0.06 58.17 + Operator veff_pw 12.25 198 0.06 56.89 + PW_Basis_K recip2real 7.72 2561 0.00 35.87 + PW_Basis_K real2recip 6.34 1889 0.00 29.47 + Operator nonlocal_pw 0.25 198 0.00 1.18 + Diago_DavSubspace cal_elem 1.05 198 0.01 4.87 + Diago_DavSubspace diag_zhegvx 0.44 198 0.00 2.06 + Diago_DavSubspace cal_grad 10.43 150 0.07 48.43 + ElecStatePW psiToRho 2.04 6 0.34 9.49 +------------------------------------------------------------------- + + + START Time : Fri Jul 11 14:43:20 2025 + FINISH Time : Fri Jul 11 14:43:42 2025 + TOTAL Time : 22 + SEE INFORMATION IN : OUT.ABACUS/ diff --git a/examples/02_scf/pw_Si2/mpi2.output b/examples/02_scf/pw_Si2/mpi2.output new file mode 100644 index 0000000000..bc31cd8716 --- /dev/null +++ b/examples/02_scf/pw_Si2/mpi2.output @@ -0,0 +1,42 @@ + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 12:07:39 2025 + MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + DONE(0.207487 SEC) : SETUP UNITCELL + DONE(0.420226 SEC) : SYMMETRY + DONE(1.06694 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 2 2 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(1.0862 SEC) : INIT PLANEWAVE + DONE(1.10386 SEC) : LOCAL POTENTIAL + DONE(1.20412 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 1.81665 + DONE(1.30716 SEC) : INIT BASIS + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + DONE(1.54007 SEC) : INIT SCF diff --git a/examples/02_scf/pw_Si2/noblas.out b/examples/02_scf/pw_Si2/noblas.out new file mode 100644 index 0000000000..d5b6009765 --- /dev/null +++ b/examples/02_scf/pw_Si2/noblas.out @@ -0,0 +1,656 @@ + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:17:51 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:17:51 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:17:51 2025 + MAKE THE DIR : OUT.ABACUS/ + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:17:52 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:17:52 2025 + MAKE THE DIR : OUT.ABACUS/ + MAKE THE DIR : OUT.ABACUS/ + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:17:52 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:17:52 2025 + MAKE THE DIR : OUT.ABACUS/ + MAKE THE DIR : OUT.ABACUS/ + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:17:52 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:17:52 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:17:52 2025 + MAKE THE DIR : OUT.ABACUS/ + MAKE THE DIR : OUT.ABACUS/ + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:17:52 2025 + MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:17:52 2025 +Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + MAKE THE DIR : OUT.ABACUS/ + MAKE THE DIR : OUT.ABACUS/ + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:17:52 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:17:52 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:17:52 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:17:52 2025 + MAKE THE DIR : OUT.ABACUS/ + MAKE THE DIR : OUT.ABACUS/ + MAKE THE DIR : OUT.ABACUS/ + UNIFORM GRID DIM : MAKE THE DIR : OUT.ABACUS/ +36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + DONE(0.102828 SEC) : SETUP UNITCELL + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + DONE(0.125493 SEC) : SETUP UNITCELL + MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + DONE(0.159193 SEC) : SETUP UNITCELL + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + DONE(0.194361 SEC) : SYMMETRY + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + DONE( RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz +0.1763 SEC) : SETUP UNITCELL + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + DONE(0.161948 SEC) : SETUP UNITCELL + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + DONE(0.20982 SEC) : SETUP UNITCELL + RUNNING WITH DEVICE : CPU / UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + DONE(0.188593 SEC) : SETUP UNITCELL + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz +Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + DONE(0.170119 SEC) : SETUP UNITCELL + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + DONE(0.222296 SEC) : SYMMETRY + DONE(0.234169 SEC) : SYMMETRY + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + DONE(0.152479 SEC) : SETUP UNITCELL + DONE(0.217857 SEC) : SYMMETRY + DONE(0.25819 SEC) : SYMMETRY + DONE(0.252929 SEC) : SYMMETRY + DONE(0.241427 SEC) : SYMMETRY + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + DONE(0.154589 SEC) : SETUP UNITCELL + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + DONE(0.232704 SEC) : SETUP UNITCELL + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + DONE(0.178891 SEC) : SETUP UNITCELL + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + DONE(0.193279 SEC) : SETUP UNITCELL + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + DONE(0.201956 DONE(0.208598 SEC) : SETUP UNITCELL + DONE(0.273117 SEC) : SETUP UNITCELL + SEC) : SYMMETRY + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + DONE(0.236233 SEC) : SETUP UNITCELL + DONE(0.239718 SEC) : SYMMETRY + DONE(0.214546 SEC) : SYMMETRY + DONE(0.304653 SEC) : SYMMETRY + DONE(0.275731 SEC) : SYMMETRY + DONE(0.214984 SEC) : SYMMETRY + DONE(0.282479 SEC) : SYMMETRY + DONE(0.264449 SEC) : SYMMETRY + DONE(0.334838 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 1 28 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.355206 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 1 28 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.243555 SEC) : SYMMETRY + DONE(0.336973 SEC) : INIT PLANEWAVE + DONE(0.358594 SEC) : INIT PLANEWAVE + DONE(0.342325 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 1 28 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.344597 SEC) : INIT PLANEWAVE + DONE(0.387122 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 1 28 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.389866 SEC) : INIT PLANEWAVE + DONE(0.409476 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 1 28 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.397294 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 1 28 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.416812 SEC) : INIT PLANEWAVE + DONE(0.404039 SEC) : INIT PLANEWAVE + DONE(0.390579 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 1 28 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.393328 SEC) : INIT PLANEWAVE + DONE(0.48987 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 1 28 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.380353 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 1 28 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.390281 SEC) : INIT PLANEWAVE + DONE(0.455986 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 1 28 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE( DONE(0.508629 SEC) : INIT PLANEWAVE +0.462536 SEC) : INIT PLANEWAVE + DONE(0.520908 SEC) : LOCAL POTENTIAL + DONE(0.481108 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 1 28 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.483915 SEC) : INIT PLANEWAVE + DONE(0.55871 SEC) : LOCAL POTENTIAL + DONE(0.520649 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 1 28 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.523419 SEC) : INIT PLANEWAVE + DONE(0.500618 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 1 28 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.518336 SEC) : INIT PLANEWAVE + DONE(0.659011 SEC) : LOCAL POTENTIAL + DONE(0.67626 SEC) : LOCAL POTENTIAL + DONE(0.681053 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 1 28 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.690953 SEC) : INIT PLANEWAVE + DONE(0.637932 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 1 28 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.651792 SEC) : INIT PLANEWAVE + DONE(0.808882 SEC) : LOCAL POTENTIAL + DONE(0.865007 SEC) : LOCAL POTENTIAL + DONE(0.789414 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 1 28 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.810222 SEC) : INIT PLANEWAVE + DONE(0.918387 SEC) : LOCAL POTENTIAL + DONE(0.880269 SEC) : LOCAL POTENTIAL + DONE(0.889376 SEC) : LOCAL POTENTIAL + DONE(0.983693 SEC) : LOCAL POTENTIAL + DONE(1.00875 SEC) : LOCAL POTENTIAL + DONE(0.979753 SEC) : LOCAL POTENTIAL + DONE(1.02745 SEC) : LOCAL POTENTIAL + DONE(1.18597 SEC) : LOCAL POTENTIAL + DONE(1.23362 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.62305 + DONE(1.18481 SEC) : LOCAL POTENTIAL + DONE( DONE(1.28339 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.62305 +1.30763 SEC) : INIT BASIS + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + DONE(1.29356 SEC) : LOCAL POTENTIAL + DONE(1.47013 SEC) : INIT BASIS + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + DONE(1.50096 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.62305 + DONE(1.47344 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.62305 + DONE(1.56777 SEC) : INIT BASIS + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + DONE(1.63946 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.62305 + DONE(1.63719 SEC) : INIT BASIS + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + DONE(1.64798 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.62305 + DONE(1.71129 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.62305 + DONE(1.62486 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.62305 + DONE(1.64303 SEC) : INIT BASIS + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + DONE(1.7462 SEC) : INIT BASIS + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + DONE( DONE(1.73737 SEC) : INIT BASIS + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : DONE(1.6649 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.62305 +1.72185 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.62305 + DONE(1.78403 SEC) : INIT BASIS + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + DONE(1.73575 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.62305 +atomic + DONE(1.75728 SEC) : INIT BASIS + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + DONE(1.69712 SEC) : INIT BASIS + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + DONE(1.73633 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.62305 + DONE( DONE(1.83567 SEC) : INIT BASIS + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : DONE(1.87187 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.62305 +1.80166 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.62305 +atomic + DONE(1.83587 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.62305 + DONE(1.89976 SEC) : INIT BASIS + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + DONE(1.82278 SEC) : INIT BASIS + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + DONE(1.87165 SEC) : INIT BASIS + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + DONE(1.93972 SEC) : INIT BASIS + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + DONE(1.9759 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.62305 + DONE(2.05342 SEC) : INIT BASIS + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic diff --git a/examples/02_scf/pw_Si2/scf.output b/examples/02_scf/pw_Si2/scf.output new file mode 100644 index 0000000000..7aabda6f71 --- /dev/null +++ b/examples/02_scf/pw_Si2/scf.output @@ -0,0 +1,46 @@ + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 12:07:08 2025 + MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + DONE(0.101023 SEC) : SETUP UNITCELL + DONE(0.19945 SEC) : SYMMETRY + DONE(0.627082 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 2 2 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.705954 SEC) : INIT PLANEWAVE + DONE(0.730307 SEC) : LOCAL POTENTIAL + DONE(0.830534 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 1.81665 + DONE(0.929229 SEC) : INIT BASIS + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + DONE(1.0529 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + DS1 -2.15454411e+02 0.00000000e+00 6.9822e-02 11.73 + DS2 -2.15503977e+02 -4.95659606e-02 1.7860e-03 3.93 + DS3 -2.15505645e+02 -1.66797037e-03 2.6320e-05 5.53 diff --git a/examples/02_scf/pw_Si2/time.out b/examples/02_scf/pw_Si2/time.out new file mode 100644 index 0000000000..d47fd467f9 --- /dev/null +++ b/examples/02_scf/pw_Si2/time.out @@ -0,0 +1,348 @@ + + ABACUS v3.9.0.10 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: afd9b089e (Wed Jul 23 22:04:44 2025 +0800) + + Tue Jul 29 21:25:53 2025 + + ABACUS v3.9.0.10 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: afd9b089e (Wed Jul 23 22:04:44 2025 +0800) + + Tue Jul 29 21:25:53 2025 + MAKE THE DIR : OUT.ABACUS/ + + ABACUS v3.9.0.10 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: afd9b089e (Wed Jul 23 22:04:44 2025 +0800) + + Tue Jul 29 21:25:53 2025 + + ABACUS v3.9.0.10 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: afd9b089e (Wed Jul 23 22:04:44 2025 +0800) + + Tue Jul 29 21:25:53 2025 + MAKE THE DIR : OUT.ABACUS/ + MAKE THE DIR : OUT.ABACUS/ + MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz +WARNING: some of potential function is set to zero cause of less than 1e-30. + RUNNING WITH DEVICE : CPU / RUNNING WITH DEVICE : CPU / RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz +Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz +Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz +WARNING: some of potential function is set to zero cause of less than 1e-30. +WARNING: some of potential function is set to zero cause of less than 1e-30. +WARNING: some of potential function is set to zero cause of less than 1e-30. + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + DONE(0.0658004 SEC) : SETUP UNITCELL + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 36 * 36 * 36 + DONE(0.0579897 SEC) : SETUP UNITCELL + DONE(0.054666 SEC) : SETUP UNITCELL + DONE(0.0463286 SEC) : SETUP UNITCELL + DONE(0.100059 SEC) : SYMMETRY + DONE(0.0916337 SEC) : SYMMETRY + DONE(0.0881978 SEC) : SYMMETRY + DONE(0.0802631 SEC) : SYMMETRY + DONE(0.191971 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 1 1 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.18009 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 1 1 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.194187 SEC) : INIT PLANEWAVE + DONE(0.182236 SEC) : INIT PLANEWAVE + DONE(0.187419 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 1 1 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.198085 SEC) : LOCAL POTENTIAL + DONE(0.176183 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 1 1 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.189677 SEC) : INIT PLANEWAVE + DONE(0.186154 SEC) : LOCAL POTENTIAL + DONE(0.178443 SEC) : INIT PLANEWAVE + DONE(0.193644 SEC) : LOCAL POTENTIAL + DONE(0.182335 SEC) : LOCAL POTENTIAL + DONE(0.208256 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.62305 + DONE(0.196144 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.62305 + DONE(0.203733 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.62305 + DONE(0.192504 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.62305 + DONE(0.218353 SEC) : INIT BASIS + + ================================================================ + SELF-CONSISTENT: + ================================================================ + START CHARGE : atomic + DONE(0.206232 SEC) : INIT BASIS + + ================================================================ + SELF-CONSISTENT: + ================================================================ + START CHARGE : atomic + DONE(0.214182 SEC) : INIT BASIS + + ================================================================ + SELF-CONSISTENT: + ================================================================ + START CHARGE : atomic + DONE(0.202941 SEC) : INIT BASIS + + ================================================================ + SELF-CONSISTENT: + ================================================================ + START CHARGE : atomic + DONE(0.242617 SEC) : INIT SCF + DONE(0.230616 SEC) : INIT SCF + DONE(0.23922 SEC) : INIT SCF + DONE(0.227736 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + DS1 -2.15454446e+02 0.00000000e+00 6.9815e-02 0.36 + ITER ETOT/eV EDIFF/eV DRHO TIME/s + DS1 -2.15454446e+02 0.00000000e+00 6.9815e-02 0.36 + ITER ETOT/eV EDIFF/eV DRHO TIME/s + DS1 -2.15454446e+02 0.00000000e+00 6.9815e-02 0.38 + ITER ETOT/eV EDIFF/eV DRHO TIME/s + DS1 -2.15454446e+02 0.00000000e+00 6.9815e-02 0.38 + DS2 -2.15504004e+02 -4.95579087e-02 1.7872e-03 0.12 + DS2 -2.15504004e+02 -4.95579087e-02 1.7872e-03 0.12 + DS2 -2.15504004e+02 -4.95579087e-02 1.7872e-03 0.13 + DS2 -2.15504004e+02 -4.95579087e-02 1.7872e-03 0.13 + DS3 -2.15505638e+02 -1.63393439e-03 2.6188e-05 0.16 + DS3 -2.15505638e+02 -1.63393439e-03 2.6188e-05 0.17 + DS3 -2.15505638e+02 -1.63393439e-03 2.6188e-05 0.17 + DS3 -2.15505638e+02 -1.63393439e-03 2.6188e-05 0.18 + DS4 -2.15505697e+02 -5.92969010e-05 3.2662e-07 0.18 + DS4 -2.15505697e+02 -5.92969010e-05 3.2662e-07 0.18 + DS4 -2.15505697e+02 -5.92969010e-05 3.2662e-07 0.19 + DS4 -2.15505697e+02 -5.92969010e-05 3.2662e-07 0.19 + DS5 -2.15505698e+02 -1.40498709e-06 1.7971e-08 0.20 + DS5 -2.15505698e+02 -1.40498709e-06 1.7971e-08 0.20 + +TIME STATISTICS +------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +------------------------------------------------------------------- + total 1.26 17 0.07 100.00 + Driver atomic_world 1.26 1 1.26 100.00 + Driver reading 0.03 1 0.03 2.61 + Symmetry analy_sys 0.03 1 0.03 2.66 + Relax_Driver relax_driver 1.05 1 1.05 83.49 + ESolver_KS runner 1.05 1 1.05 83.48 + ESolver_KS_PW before_scf 0.02 1 0.02 1.93 + Potential cal_veff 0.02 6 0.00 1.57 + PSIInit initialize_psi 0.01 1 0.01 1.03 + Nonlocal getvnl 0.02 56 0.00 1.46 + pp_cell_vnl getvnl 0.02 56 0.00 1.46 + ESolver_KS_PW hamilt2rho_single 0.99 6 0.17 79.11 + HSolverPW solve 0.98 6 0.16 77.86 + HSolverPW solve_psik 0.84 48 0.02 67.14 + Diago_DavSubspace diag_once 0.83 48 0.02 65.71 + Diago_DavSubspace first 0.25 48 0.01 19.87 + Operator hPsi 0.66 207 0.00 52.29 + Operator veff_pw 0.63 207 0.00 50.16 + PW_Basis_K recip2real 0.40 2564 0.00 31.77 + PW_Basis_K real2recip 0.25 1892 0.00 19.71 + Operator nonlocal_pw 0.02 207 0.00 1.71 + Diago_DavSubspace cal_elem 0.04 207 0.00 3.51 + Diago_DavSubspace diag_zhegvx 0.06 207 0.00 4.71 + Diago_DavSubspace cal_grad 0.47 159 0.00 37.61 + ElecStatePW psiToRho 0.12 6 0.02 9.33 +------------------------------------------------------------------- + + + START Time : Tue Jul 29 21:25:53 2025 + FINISH Time : Tue Jul 29 21:25:55 2025 + TOTAL Time : 2 + SEE INFORMATION IN : OUT.ABACUS/ + +TIME STATISTICS +------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +------------------------------------------------------------------- + total 1.27 17 0.07 100.00 + Driver atomic_world 1.27 1 1.27 100.00 + Driver reading 0.04 1 0.04 3.16 + Symmetry analy_sys 0.03 1 0.03 2.69 + Relax_Driver relax_driver 1.05 1 1.05 82.72 + ESolver_KS runner 1.05 1 1.05 82.72 + ESolver_KS_PW before_scf 0.02 1 0.02 1.90 + Potential cal_veff 0.02 6 0.00 1.53 + PSIInit initialize_psi 0.01 1 0.01 1.02 + Nonlocal getvnl 0.02 56 0.00 1.43 + pp_cell_vnl getvnl 0.02 56 0.00 1.42 + ESolver_KS_PW hamilt2rho_single 1.00 6 0.17 78.46 + HSolverPW solve 0.98 6 0.16 77.22 + HSolverPW solve_psik 0.85 48 0.02 66.60 + Diago_DavSubspace diag_once 0.83 48 0.02 65.23 + Diago_DavSubspace first 0.25 48 0.01 19.69 + Operator hPsi 0.66 207 0.00 52.10 + Operator veff_pw 0.64 207 0.00 50.05 + PW_Basis_K recip2real 0.40 2564 0.00 31.78 + PW_Basis_K real2recip 0.25 1892 0.00 19.75 + Operator nonlocal_pw 0.02 207 0.00 1.66 + Diago_DavSubspace cal_elem 0.04 207 0.00 3.48 + Diago_DavSubspace diag_zhegvx 0.06 207 0.00 4.61 + Diago_DavSubspace cal_grad 0.48 159 0.00 37.43 + ElecStatePW psiToRho 0.12 6 0.02 9.28 +------------------------------------------------------------------- + + + START Time : Tue Jul 29 21:25:53 2025 + FINISH Time : Tue Jul 29 21:25:55 2025 + TOTAL Time : 2 + SEE INFORMATION IN : OUT.ABACUS/ + DS5 -2.15505698e+02 -1.40498709e-06 1.7971e-08 0.21 + +TIME STATISTICS +------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +------------------------------------------------------------------- + total 1.31 17 0.08 100.00 + Driver atomic_world 1.31 1 1.31 100.00 + Driver reading 0.02 1 0.02 1.85 + Symmetry analy_sys 0.03 1 0.03 2.59 + Relax_Driver relax_driver 1.10 1 1.10 84.34 + ESolver_KS runner 1.10 1 1.10 84.34 + ESolver_KS_PW before_scf 0.02 1 0.02 1.90 + Potential cal_veff 0.02 6 0.00 1.56 + PSIInit initialize_psi 0.01 1 0.01 1.04 + Nonlocal getvnl 0.02 56 0.00 1.48 + pp_cell_vnl getvnl 0.02 56 0.00 1.47 + ESolver_KS_PW hamilt2rho_single 1.04 6 0.17 80.01 + HSolverPW solve 1.03 6 0.17 78.74 + HSolverPW solve_psik 0.88 48 0.02 67.71 + Diago_DavSubspace diag_once 0.87 48 0.02 66.32 + Diago_DavSubspace first 0.26 48 0.01 19.90 + Operator hPsi 0.69 207 0.00 52.81 + Operator veff_pw 0.66 207 0.00 50.69 + PW_Basis_K recip2real 0.42 2564 0.00 32.49 + PW_Basis_K real2recip 0.26 1892 0.00 19.88 + Operator nonlocal_pw 0.02 207 0.00 1.70 + Diago_DavSubspace cal_elem 0.05 207 0.00 3.55 + Diago_DavSubspace diag_zhegvx 0.06 207 0.00 4.78 + Diago_DavSubspace cal_grad 0.50 159 0.00 38.06 + ElecStatePW psiToRho 0.13 6 0.02 9.64 +------------------------------------------------------------------- + + + START Time : Tue Jul 29 21:25:53 2025 + FINISH Time : Tue Jul 29 21:25:55 2025 + TOTAL Time : 2 + SEE INFORMATION IN : OUT.ABACUS/ + DS5 -2.15505698e+02 -1.40498709e-06 1.7971e-08 0.21 + +TIME STATISTICS +------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +------------------------------------------------------------------- + total 1.34 17 0.08 100.00 + Driver atomic_world 1.34 1 1.34 100.00 + Driver reading 0.04 1 0.04 2.74 + Symmetry analy_sys 0.03 1 0.03 2.51 + Relax_Driver relax_driver 1.12 1 1.12 83.89 + ESolver_KS runner 1.12 1 1.12 83.89 + ESolver_KS_PW before_scf 0.02 1 0.02 1.87 + Potential cal_veff 0.02 6 0.00 1.52 + PSIInit initialize_psi 0.01 1 0.01 1.00 + Nonlocal getvnl 0.02 56 0.00 1.47 + pp_cell_vnl getvnl 0.02 56 0.00 1.47 + ESolver_KS_PW hamilt2rho_single 1.06 6 0.18 79.60 + HSolverPW solve 1.05 6 0.17 78.31 + HSolverPW solve_psik 0.90 48 0.02 67.19 + Diago_DavSubspace diag_once 0.88 48 0.02 65.81 + Diago_DavSubspace first 0.27 48 0.01 19.93 + Operator hPsi 0.70 207 0.00 52.51 + Operator veff_pw 0.67 207 0.00 50.40 + PW_Basis_K recip2real 0.43 2564 0.00 32.51 + PW_Basis_K real2recip 0.26 1892 0.00 19.77 + Operator nonlocal_pw 0.02 207 0.00 1.70 + Diago_DavSubspace cal_elem 0.05 207 0.00 3.50 + Diago_DavSubspace diag_zhegvx 0.06 207 0.00 4.65 + Diago_DavSubspace cal_grad 0.50 159 0.00 37.70 + ElecStatePW psiToRho 0.13 6 0.02 9.73 +------------------------------------------------------------------- + + + START Time : Tue Jul 29 21:25:53 2025 + FINISH Time : Tue Jul 29 21:25:55 2025 + TOTAL Time : 2 + SEE INFORMATION IN : OUT.ABACUS/ diff --git a/examples/band/lcao_Si2/nscf.output b/examples/band/lcao_Si2/nscf.output new file mode 100644 index 0000000000..3a11bf1f5c --- /dev/null +++ b/examples/band/lcao_Si2/nscf.output @@ -0,0 +1,107 @@ + + ABACUS v3.8.1 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 533b6c957 (Tue Oct 29 13:31:41 2024 +0800) + + Thu Oct 31 10:18:28 2024 + MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG) : 12 * 12 * 12 + DONE(0.0238514 SEC) : SETUP UNITCELL + DONE(0.0249085 SEC) : INIT K-POINTS + --------------------------------------------------------- + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE + 1 101 2 2 26 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Si 2s2p1d-8au 13 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.0336685 SEC) : INIT PLANEWAVE + START CHARGE : file + NON-SELF CONSISTENT CALCULATIONS +TIME STATISTICS +-------------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +-------------------------------------------------------------------------- + total 0.55 7 0.08 100.00 + Driver reading 0.01 1 0.01 1.95 + Input_Conv Convert 0.00 1 0.00 0.09 + Driver driver_line 0.54 1 0.54 98.03 + UnitCell check_tau 0.00 1 0.00 0.00 + ESolver_KS_LCAO before_all_runners 0.09 1 0.09 16.34 + PW_Basis_Sup setuptransform 0.01 1 0.01 0.91 + PW_Basis_Sup distributeg 0.00 1 0.00 0.06 + mymath heapsort 0.00 3 0.00 0.12 + PW_Basis_K setuptransform 0.01 1 0.01 0.93 + PW_Basis_K distributeg 0.00 1 0.00 0.04 + PW_Basis setup_struc_factor 0.00 1 0.00 0.07 + NOrbital_Lm extra_uniform 0.00 5 0.00 0.78 + Mathzone_Add1 SplineD2 0.00 5 0.00 0.01 + Mathzone_Add1 Cubic_Spline_Interpolation 0.00 5 0.00 0.43 + ppcell_vl init_vloc 0.00 1 0.00 0.14 + ESolver_KS_LCAO others 0.45 1 0.45 80.94 + ESolver_KS_LCAO beforesolver 0.02 1 0.02 4.08 + ESolver_KS_LCAO set_matrix_grid 0.02 1 0.02 3.66 + atom_arrange search 0.00 1 0.00 0.15 + Grid_Technique init 0.01 1 0.01 2.62 + Grid_BigCell grid_expansion_index 0.00 2 0.00 0.57 + Record_adj for_2d 0.00 1 0.00 0.56 + Grid_Driver Find_atom 0.00 22 0.00 0.03 + LCAO_domain grid_prepare 0.00 1 0.00 0.00 + Veff initialize_HR 0.00 1 0.00 0.02 + OverlapNew initialize_SR 0.00 1 0.00 0.02 + EkineticNew initialize_HR 0.00 1 0.00 0.03 + NonlocalNew initialize_HR 0.00 1 0.00 0.32 + Charge set_rho_core 0.00 1 0.00 0.00 + ModuleIO read_rhog 0.00 1 0.00 0.29 + PW_Basis_Sup recip2real 0.00 3 0.00 0.34 + PW_Basis_Sup gathers_scatterp 0.00 3 0.00 0.08 + Potential init_pot 0.00 1 0.00 0.54 + Potential update_from_charge 0.00 1 0.00 0.54 + Potential cal_fixed_v 0.00 1 0.00 0.12 + PotLocal cal_fixed_v 0.00 1 0.00 0.11 + Potential cal_v_eff 0.00 1 0.00 0.42 + H_Hartree_pw v_hartree 0.00 1 0.00 0.21 + PW_Basis_Sup real2recip 0.00 1 0.00 0.08 + PW_Basis_Sup gatherp_scatters 0.00 1 0.00 0.01 + PotXC cal_v_eff 0.00 1 0.00 0.20 + XC_Functional v_xc 0.00 1 0.00 0.20 + Potential interpolate_vrs 0.00 1 0.00 0.00 + HSolverLCAO solve 0.41 1 0.41 75.37 + HamiltLCAO updateHk 0.33 101 0.00 60.42 + OperatorLCAO init 0.29 303 0.00 53.05 + Veff contributeHR 0.17 1 0.17 30.31 + Gint_interface cal_gint 0.17 1 0.17 30.19 + Gint_interface cal_gint_vlocal 0.17 1 0.17 30.19 + Gint_Tools cal_psir_ylm 0.02 864 0.00 4.07 + Gint_k transfer_pvpR 0.00 1 0.00 0.11 + OverlapNew calculate_SR 0.02 1 0.02 4.24 + OverlapNew contributeHk 0.02 101 0.00 3.10 + EkineticNew contributeHR 0.02 1 0.02 4.29 + EkineticNew calculate_HR 0.02 1 0.02 4.27 + NonlocalNew contributeHR 0.03 1 0.03 5.31 + NonlocalNew calculate_HR 0.03 1 0.03 5.28 + OperatorLCAO contributeHk 0.07 101 0.00 13.11 + HSolverLCAO hamiltSolvePsiK 0.08 101 0.00 14.93 + DiagoElpa elpa_solve 0.06 101 0.00 10.87 + ESolver_KS_LCAO after_all_runners 0.00 1 0.00 0.30 + ModuleIO nscf_band 0.00 1 0.00 0.29 +-------------------------------------------------------------------------- + + + START Time : Thu Oct 31 10:18:28 2024 + FINISH Time : Thu Oct 31 10:18:28 2024 + TOTAL Time : 0 + SEE INFORMATION IN : OUT.ABACUS/ diff --git a/examples/band/lcao_Si2/scf.output b/examples/band/lcao_Si2/scf.output new file mode 100644 index 0000000000..ca2a74b986 --- /dev/null +++ b/examples/band/lcao_Si2/scf.output @@ -0,0 +1,138 @@ + + ABACUS v3.8.1 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 533b6c957 (Tue Oct 29 13:31:41 2024 +0800) + + Thu Oct 31 10:18:25 2024 + MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG) : 12 * 12 * 12 + DONE(0.0294833 SEC) : SETUP UNITCELL + DONE(0.0302722 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE + 1 36 2 2 26 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Si 2s2p1d-8au 13 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.034115 SEC) : INIT PLANEWAVE + ------------------------------------------- + SELF-CONSISTENT : + ------------------------------------------- + START CHARGE : atomic + DONE(0.127968 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.13624915e+02 0.00000000e+00 1.7044e-01 0.41 + GE2 -2.13662196e+02 -3.72813650e-02 3.4611e-02 0.34 + GE3 -2.13664572e+02 -2.37639553e-03 2.9635e-03 0.33 + GE4 -2.13664573e+02 -9.65571851e-07 1.3697e-04 0.31 + GE5 -2.13664573e+02 -5.32733874e-08 1.9619e-05 0.31 + GE6 -2.13664573e+02 -1.11917419e-09 1.5538e-06 0.34 + GE7 -2.13664573e+02 -6.72853120e-11 5.0174e-08 0.31 + >> Leave SCF iteration. + * * * * * * +TIME STATISTICS +-------------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +-------------------------------------------------------------------------- + total 2.51 9 0.28 100.00 + Driver reading 0.02 1 0.02 0.63 + Input_Conv Convert 0.00 1 0.00 0.02 + Driver driver_line 2.50 1 2.50 99.37 + UnitCell check_tau 0.00 1 0.00 0.00 + ESolver_KS_LCAO before_all_runners 0.08 1 0.08 3.31 + PW_Basis_Sup setuptransform 0.01 1 0.01 0.23 + PW_Basis_Sup distributeg 0.00 1 0.00 0.02 + mymath heapsort 0.00 3 0.00 0.03 + PW_Basis_K setuptransform 0.00 1 0.00 0.09 + PW_Basis_K distributeg 0.00 1 0.00 0.01 + PW_Basis setup_struc_factor 0.00 1 0.00 0.02 + NOrbital_Lm extra_uniform 0.00 5 0.00 0.16 + Mathzone_Add1 SplineD2 0.00 5 0.00 0.00 + Mathzone_Add1 Cubic_Spline_Interpolation 0.00 5 0.00 0.09 + ppcell_vl init_vloc 0.00 1 0.00 0.03 + Ions opt_ions 2.41 1 2.41 95.92 + ESolver_KS_LCAO runner 2.41 1 2.41 95.92 + ESolver_KS_LCAO before_scf 0.03 1 0.03 1.10 + ESolver_KS_LCAO beforesolver 0.02 1 0.02 0.88 + ESolver_KS_LCAO set_matrix_grid 0.02 1 0.02 0.79 + atom_arrange search 0.00 1 0.00 0.03 + Grid_Technique init 0.01 1 0.01 0.56 + Grid_BigCell grid_expansion_index 0.00 2 0.00 0.12 + Record_adj for_2d 0.00 1 0.00 0.12 + Grid_Driver Find_atom 0.00 34 0.00 0.02 + LCAO_domain grid_prepare 0.00 1 0.00 0.00 + Veff initialize_HR 0.00 1 0.00 0.00 + OverlapNew initialize_SR 0.00 1 0.00 0.00 + EkineticNew initialize_HR 0.00 1 0.00 0.01 + NonlocalNew initialize_HR 0.00 1 0.00 0.07 + Charge set_rho_core 0.00 1 0.00 0.00 + Charge atomic_rho 0.00 2 0.00 0.14 + PW_Basis_Sup recip2real 0.01 17 0.00 0.32 + PW_Basis_Sup gathers_scatterp 0.00 17 0.00 0.06 + Potential init_pot 0.00 1 0.00 0.12 + Potential update_from_charge 0.02 8 0.00 0.75 + Potential cal_fixed_v 0.00 1 0.00 0.02 + PotLocal cal_fixed_v 0.00 1 0.00 0.02 + Potential cal_v_eff 0.02 8 0.00 0.72 + H_Hartree_pw v_hartree 0.01 8 0.00 0.34 + PW_Basis_Sup real2recip 0.01 16 0.00 0.32 + PW_Basis_Sup gatherp_scatters 0.00 16 0.00 0.04 + PotXC cal_v_eff 0.01 8 0.00 0.36 + XC_Functional v_xc 0.01 8 0.00 0.36 + Potential interpolate_vrs 0.00 8 0.00 0.01 + H_Ewald_pw compute_ewald 0.00 1 0.00 0.02 + Charge_Mixing init_mixing 0.00 1 0.00 0.00 + HSolverLCAO solve 2.33 7 0.33 92.62 + HamiltLCAO updateHk 1.37 252 0.01 54.66 + OperatorLCAO init 1.31 756 0.00 52.25 + Veff contributeHR 1.10 7 0.16 43.86 + Gint_interface cal_gint 1.73 14 0.12 69.03 + Gint_interface cal_gint_vlocal 1.10 7 0.16 43.70 + Gint_Tools cal_psir_ylm 0.30 12096 0.00 11.75 + Gint_k transfer_pvpR 0.00 7 0.00 0.16 + OverlapNew calculate_SR 0.02 1 0.02 0.92 + OverlapNew contributeHk 0.04 252 0.00 1.46 + EkineticNew contributeHR 0.02 7 0.00 0.94 + EkineticNew calculate_HR 0.02 1 0.02 0.94 + NonlocalNew contributeHR 0.03 7 0.00 1.19 + NonlocalNew calculate_HR 0.03 1 0.03 1.12 + OperatorLCAO contributeHk 0.16 252 0.00 6.23 + HSolverLCAO hamiltSolvePsiK 0.19 252 0.00 7.41 + DiagoElpa elpa_solve 0.14 252 0.00 5.39 + ElecStateLCAO psiToRho 0.77 7 0.11 30.54 + elecstate cal_dm 0.00 7 0.00 0.12 + psiMulPsiMpi pdgemm 0.00 252 0.00 0.10 + DensityMatrix cal_DMR 0.12 7 0.02 4.92 + Gint transfer_DMR 0.00 7 0.00 0.11 + Gint_interface cal_gint_rho 0.64 7 0.09 25.33 + Charge_Mixing get_drho 0.00 7 0.00 0.01 + Charge mix_rho 0.01 6 0.00 0.42 + Charge Broyden_mixing 0.00 6 0.00 0.08 + ESolver_KS_LCAO after_scf 0.02 1 0.02 0.98 + ModuleIO write_rhog 0.00 1 0.00 0.08 + ESolver_KS_LCAO after_all_runners 0.00 1 0.00 0.04 + ModuleIO write_istate_info 0.00 1 0.00 0.04 +-------------------------------------------------------------------------- + + + START Time : Thu Oct 31 10:18:25 2024 + FINISH Time : Thu Oct 31 10:18:27 2024 + TOTAL Time : 2 + SEE INFORMATION IN : OUT.ABACUS/ diff --git a/examples/band/pw_Al/dsp_cmp.output b/examples/band/pw_Al/dsp_cmp.output new file mode 100644 index 0000000000..c34cad5ed3 --- /dev/null +++ b/examples/band/pw_Al/dsp_cmp.output @@ -0,0 +1,33 @@ + + ABACUS v3.8.1 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 5dece2d32 (Tue Oct 22 20:06:12 2024 +0800) + + Thu Oct 24 10:33:27 2024 + Can't find the INPUT file. + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + NOTICE + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + Error during readin parameters. + CHECK IN FILE : warning.log + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + NOTICE + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +TIME STATISTICS +----------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------- + total 0.00 1 0.00 100.00 + Driver reading 0.00 1 0.00 0.00 +----------------------------------------------------- + + See output information in : diff --git a/examples/band/pw_Al/nscf.output b/examples/band/pw_Al/nscf.output new file mode 100644 index 0000000000..5088c47cdd --- /dev/null +++ b/examples/band/pw_Al/nscf.output @@ -0,0 +1,107 @@ + + ABACUS v3.8.1 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 5dece2d32 (Tue Oct 22 20:06:12 2024 +0800) + + Thu Oct 24 10:30:55 2024 + MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : 27 * 27 * 27 + UNIFORM GRID DIM(BIG) : 27 * 27 * 27 + DONE(0.0524215 SEC) : SETUP UNITCELL + DONE(0.0533994 SEC) : INIT K-POINTS + --------------------------------------------------------- + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS + 1 122 2 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Al 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.0615887 SEC) : INIT PLANEWAVE + DONE(0.0662585 SEC) : LOCAL POTENTIAL + DONE(0.08086 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 16.6983 + DONE(0.117933 SEC) : INIT BASIS + START CHARGE : file + + * * * * * * + << Start writing band energies. + >> Finish writing band energies. + * * * * * * +TIME STATISTICS +-------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +-------------------------------------------------------------------- + total 8.85 13 0.68 100.00 + Driver reading 0.02 1 0.02 0.24 + Input_Conv Convert 0.00 1 0.00 0.01 + Driver driver_line 8.83 1 8.83 99.76 + UnitCell check_tau 0.00 1 0.00 0.00 + PW_Basis_Sup setuptransform 0.00 1 0.00 0.04 + PW_Basis_Sup distributeg 0.00 1 0.00 0.00 + mymath heapsort 0.00 3 0.00 0.01 + PW_Basis_K setuptransform 0.00 1 0.00 0.05 + PW_Basis_K distributeg 0.00 1 0.00 0.00 + PW_Basis setup_struc_factor 0.00 1 0.00 0.00 + ppcell_vnl init 0.00 1 0.00 0.02 + ppcell_vl init_vloc 0.00 1 0.00 0.03 + ppcell_vnl init_vnl 0.01 1 0.01 0.16 + WF_atomic init_at_1 0.04 1 0.04 0.42 + wavefunc wfcinit 0.00 1 0.00 0.00 + ESolver_KS_PW nscf 8.72 1 8.72 98.53 + H_Ewald_pw compute_ewald 0.00 1 0.00 0.00 + Charge set_rho_core 0.00 1 0.00 0.03 + PW_Basis_Sup recip2real 0.00 8 0.00 0.02 + PW_Basis_Sup gathers_scatterp 0.00 8 0.00 0.01 + ModuleIO read_rhog 0.00 1 0.00 0.02 + Potential init_pot 0.01 1 0.01 0.06 + Potential update_from_charge 0.01 1 0.01 0.06 + Potential cal_fixed_v 0.00 1 0.00 0.00 + PotLocal cal_fixed_v 0.00 1 0.00 0.00 + Potential cal_v_eff 0.00 1 0.00 0.06 + H_Hartree_pw v_hartree 0.00 1 0.00 0.00 + PW_Basis_Sup real2recip 0.00 6 0.00 0.01 + PW_Basis_Sup gatherp_scatters 0.00 6 0.00 0.00 + PotXC cal_v_eff 0.00 1 0.00 0.05 + XC_Functional v_xc 0.00 1 0.00 0.05 + Potential interpolate_vrs 0.00 1 0.00 0.00 + HSolverPW solve 8.70 1 8.70 98.32 + Nonlocal getvnl 0.04 122 0.00 0.46 + pp_cell_vnl getvnl 0.04 122 0.00 0.46 + Structure_Factor get_sk 0.01 366 0.00 0.08 + WF_atomic atomic_wfc 0.02 122 0.00 0.24 + DiagoIterAssist diagH_subspace_init 0.22 122 0.00 2.49 + Operator hPsi 7.01 48111 0.00 79.23 + Operator EkineticPW 0.15 48111 0.00 1.64 + Operator VeffPW 5.38 48111 0.00 60.80 + PW_Basis_K recip2real 2.72 51303 0.00 30.78 + PW_Basis_K gathers_scatterp 1.23 51303 0.00 13.86 + PW_Basis_K real2recip 2.16 51303 0.00 24.42 + PW_Basis_K gatherp_scatters 0.78 51303 0.00 8.81 + Operator NonlocalPW 1.45 48111 0.00 16.40 + Nonlocal add_nonlocal_pp 0.64 48111 0.00 7.18 + DiagoIterAssist diagH_LAPACK 0.01 266 0.00 0.17 + DiagoCG diag_once 8.16 266 0.03 92.14 + DiagoCG_New spsi_func 0.07 95690 0.00 0.76 + DiagoCG_New hpsi_func 6.66 47845 0.00 75.24 + DiagoIterAssist diagH_subspace 0.23 144 0.00 2.65 + ModuleIO write_istate_info 0.01 1 0.01 0.08 + ModuleIO nscf_band 0.00 1 0.00 0.04 +-------------------------------------------------------------------- + + + START Time : Thu Oct 24 10:30:55 2024 + FINISH Time : Thu Oct 24 10:31:03 2024 + TOTAL Time : 8 + SEE INFORMATION IN : OUT.ABACUS/ diff --git a/examples/band/pw_Al/scf.output b/examples/band/pw_Al/scf.output new file mode 100644 index 0000000000..4c843aee87 --- /dev/null +++ b/examples/band/pw_Al/scf.output @@ -0,0 +1,128 @@ + + ABACUS v3.8.1 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 5dece2d32 (Tue Oct 22 20:06:12 2024 +0800) + + Thu Oct 24 10:30:51 2024 + MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : 27 * 27 * 27 + UNIFORM GRID DIM(BIG) : 27 * 27 * 27 + DONE(0.0527788 SEC) : SETUP UNITCELL + DONE(0.0536258 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS + 1 36 2 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Al 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.0566356 SEC) : INIT PLANEWAVE + DONE(0.0613835 SEC) : LOCAL POTENTIAL + DONE(0.0772123 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 4.9845 + DONE(0.115275 SEC) : INIT BASIS + ------------------------------------------- + SELF-CONSISTENT : + ------------------------------------------- + START CHARGE : atomic + DONE(0.127956 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -1.25884109e+02 0.00000000e+00 1.0104e-02 1.07 + CG2 -1.25883530e+02 5.79170034e-04 6.4025e-04 0.25 + CG3 -1.25884351e+02 -8.20708588e-04 1.9701e-06 0.34 + CG4 -1.25884423e+02 -7.23224010e-05 7.4764e-08 0.51 + CG5 -1.25884423e+02 -1.21761473e-07 5.3141e-10 0.35 + >> Leave SCF iteration. + * * * * * * +TIME STATISTICS +---------------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +---------------------------------------------------------------------------- + total 2.66 15 0.18 100.00 + Driver reading 0.02 1 0.02 0.82 + Input_Conv Convert 0.00 1 0.00 0.03 + Driver driver_line 2.64 1 2.64 99.17 + UnitCell check_tau 0.00 1 0.00 0.00 + PW_Basis_Sup setuptransform 0.00 1 0.00 0.12 + PW_Basis_Sup distributeg 0.00 1 0.00 0.01 + mymath heapsort 0.00 3 0.00 0.02 + PW_Basis_K setuptransform 0.00 1 0.00 0.06 + PW_Basis_K distributeg 0.00 1 0.00 0.01 + PW_Basis setup_struc_factor 0.00 1 0.00 0.01 + ppcell_vnl init 0.00 1 0.00 0.05 + ppcell_vl init_vloc 0.00 1 0.00 0.09 + ppcell_vnl init_vnl 0.02 1 0.02 0.59 + WF_atomic init_at_1 0.04 1 0.04 1.43 + wavefunc wfcinit 0.00 1 0.00 0.00 + Ions opt_ions 2.55 1 2.55 95.57 + ESolver_KS_PW runner 2.55 1 2.55 95.57 + ESolver_KS_PW before_scf 0.01 1 0.01 0.47 + H_Ewald_pw compute_ewald 0.00 1 0.00 0.01 + Charge set_rho_core 0.00 1 0.00 0.12 + PW_Basis_Sup recip2real 0.01 38 0.00 0.20 + PW_Basis_Sup gathers_scatterp 0.00 38 0.00 0.08 + Charge atomic_rho 0.01 2 0.00 0.22 + Potential init_pot 0.01 1 0.01 0.23 + Potential update_from_charge 0.03 6 0.00 1.08 + Potential cal_fixed_v 0.00 1 0.00 0.01 + PotLocal cal_fixed_v 0.00 1 0.00 0.01 + Potential cal_v_eff 0.03 6 0.00 1.07 + H_Hartree_pw v_hartree 0.00 6 0.00 0.09 + PW_Basis_Sup real2recip 0.01 50 0.00 0.23 + PW_Basis_Sup gatherp_scatters 0.00 50 0.00 0.08 + PotXC cal_v_eff 0.03 6 0.00 0.98 + XC_Functional v_xc 0.03 6 0.00 0.98 + Potential interpolate_vrs 0.00 6 0.00 0.00 + Charge_Mixing init_mixing 0.00 1 0.00 0.00 + ESolver_KS_PW hamilt2density 2.49 6 0.42 93.59 + HSolverPW solve 2.49 6 0.42 93.58 + Nonlocal getvnl 0.07 216 0.00 2.63 + pp_cell_vnl getvnl 0.07 216 0.00 2.63 + Structure_Factor get_sk 0.01 288 0.00 0.23 + WF_atomic atomic_wfc 0.01 36 0.00 0.24 + DiagoIterAssist diagH_subspace_init 0.08 36 0.00 2.82 + Operator hPsi 1.90 11700 0.00 71.25 + Operator EkineticPW 0.04 11700 0.00 1.50 + Operator VeffPW 1.48 11700 0.00 55.69 + PW_Basis_K recip2real 0.89 16668 0.00 33.24 + PW_Basis_K gathers_scatterp 0.40 16668 0.00 15.13 + PW_Basis_K real2recip 0.59 13860 0.00 22.34 + PW_Basis_K gatherp_scatters 0.22 13860 0.00 8.18 + Operator NonlocalPW 0.37 11700 0.00 13.75 + Nonlocal add_nonlocal_pp 0.16 11700 0.00 6.16 + DiagoIterAssist diagH_LAPACK 0.01 180 0.00 0.38 + DiagoCG diag_once 1.95 216 0.01 73.28 + DiagoCG_New spsi_func 0.02 23040 0.00 0.66 + DiagoCG_New hpsi_func 1.64 11520 0.00 61.40 + ElecStatePW psiToRho 0.14 6 0.02 5.30 + Charge_Mixing get_drho 0.00 6 0.00 0.06 + Charge_Mixing inner_product_recip_rho 0.00 6 0.00 0.00 + Charge mix_rho 0.00 4 0.00 0.07 + Charge Broyden_mixing 0.00 4 0.00 0.02 + DiagoIterAssist diagH_subspace 0.23 144 0.00 8.66 + Charge_Mixing inner_product_recip_hartree 0.00 12 0.00 0.01 + ESolver_KS_PW after_scf 0.01 1 0.01 0.48 + ModuleIO write_rhog 0.00 1 0.00 0.05 + ModuleIO write_istate_info 0.00 1 0.00 0.08 +---------------------------------------------------------------------------- + + + START Time : Thu Oct 24 10:30:51 2024 + FINISH Time : Thu Oct 24 10:30:53 2024 + TOTAL Time : 2 + SEE INFORMATION IN : OUT.ABACUS/ diff --git a/examples/force/pw_Si2/scf.output b/examples/force/pw_Si2/scf.output new file mode 100644 index 0000000000..c9ffa417fd --- /dev/null +++ b/examples/force/pw_Si2/scf.output @@ -0,0 +1,276 @@ + + ABACUS v3.8.1 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 5dece2d32 (Tue Oct 22 20:06:12 2024 +0800) + + Wed Oct 23 05:09:26 2024 + + ABACUS v3.8.1 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 5dece2d32 (Tue Oct 22 20:06:12 2024 +0800) + + Wed Oct 23 05:09:26 2024 + MAKE THE DIR : OUT.ABACUS/ + MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG) : 36 * 36 * 36 + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG) : 36 * 36 * 36 + DONE(0.0219723 SEC) : SETUP UNITCELL + DONE(0.0227361 SEC) : SETUP UNITCELL + DONE(0.0733401 SEC) : SYMMETRY + DONE(0.0728351 SEC) : SYMMETRY + DONE(0.150294 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS + 1 10 1 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.150332 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS + 1 10 1 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.153137 SEC) : INIT PLANEWAVE + DONE(0.153251 SEC) : INIT PLANEWAVE + DONE(0.159605 SEC) : LOCAL POTENTIAL + DONE(0.159719 SEC) : LOCAL POTENTIAL + DONE(0.183312 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.33252 + DONE(0.18339 SEC) : INIT BASIS + ------------------------------------------- + SELF-CONSISTENT : + ------------------------------------------- + START CHARGE : atomic + DONE(0.183809 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.33252 + DONE(0.183871 SEC) : INIT BASIS + ------------------------------------------- + SELF-CONSISTENT : + ------------------------------------------- + START CHARGE : atomic + DONE(0.212963 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. + DONE(0.21407 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.11839512e+02 0.00000000e+00 9.1876e-03 0.63 + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.11839512e+02 0.00000000e+00 9.1876e-03 0.64 + CG2 -2.11843435e+02 -3.92350758e-03 4.0551e-04 0.16 + CG2 -2.11843435e+02 -3.92350758e-03 4.0551e-04 0.17 + CG3 -2.11844401e+02 -9.66100843e-04 5.6413e-06 0.21 + CG3 -2.11844401e+02 -9.66100843e-04 5.6413e-06 0.21 + CG4 -2.11844432e+02 -3.04953473e-05 8.5303e-07 0.24 + CG4 -2.11844432e+02 -3.04953473e-05 8.5303e-07 0.24 + CG5 -2.11844435e+02 -2.98175230e-06 4.2435e-08 0.19 + CG5 -2.11844435e+02 -2.98175230e-06 4.2435e-08 0.19 + CG6 -2.11844435e+02 -1.46908633e-07 8.1534e-10 0.22 + >> Leave SCF iteration. + * * * * * * +TIME STATISTICS +----------------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------------------------------- + total 1.89 17 0.11 100.00 + Driver reading 0.01 1 0.01 0.50 + Input_Conv Convert 0.00 1 0.00 0.02 + Driver driver_line 1.88 1 1.88 99.50 + UnitCell check_tau 0.00 1 0.00 0.00 + PW_Basis_Sup setuptransform 0.00 1 0.00 0.17 + PW_Basis_Sup distributeg 0.00 1 0.00 0.02 + mymath heapsort 0.00 151 0.00 0.11 + Symmetry analy_sys 0.05 1 0.05 2.67 + PW_Basis_K setuptransform 0.00 1 0.00 0.07 + PW_Basis_K distributeg 0.00 1 0.00 0.01 + PW_Basis setup_struc_factor 0.00 1 0.00 0.07 + ppcell_vnl init 0.00 1 0.00 0.05 + ppcell_vl init_vloc 0.00 1 0.00 0.11 + ppcell_vnl init_vnl 0.02 1 0.02 1.25 + WF_atomic init_at_1 0.00 1 0.00 0.00 + wavefunc wfcinit 0.00 1 0.00 0.00 + Ions opt_ions 1.71 1 1.71 90.24 + ESolver_KS_PW runner 1.69 1 1.69 89.25 + ESolver_KS_PW before_scf 0.03 1 0.03 1.56 + H_Ewald_pw compute_ewald 0.00 1 0.00 0.02 + Charge set_rho_core 0.00 1 0.00 0.00 + Charge atomic_rho 0.01 2 0.00 0.37 + PW_Basis_Sup recip2real 0.02 51 0.00 1.15 + PW_Basis_Sup gathers_scatterp 0.00 51 0.00 0.22 + Potential init_pot 0.02 1 0.02 1.10 + Potential update_from_charge 0.14 7 0.02 7.16 + Potential cal_fixed_v 0.00 1 0.00 0.04 + PotLocal cal_fixed_v 0.00 1 0.00 0.03 + Potential cal_v_eff 0.13 7 0.02 7.10 + H_Hartree_pw v_hartree 0.01 7 0.00 0.55 + PW_Basis_Sup real2recip 0.02 67 0.00 1.10 + PW_Basis_Sup gatherp_scatters 0.00 67 0.00 0.13 + PotXC cal_v_eff 0.12 7 0.02 6.52 + XC_Functional v_xc 0.12 7 0.02 6.51 + Potential interpolate_vrs 0.00 7 0.00 0.02 + Symmetry rhog_symmetry 0.02 8 0.00 1.31 + Symmetry group fft grids 0.00 8 0.00 0.25 + Charge_Mixing init_mixing 0.00 1 0.00 0.00 + ESolver_KS_PW hamilt2density 1.52 7 0.22 80.46 + HSolverPW solve 1.49 7 0.21 78.79 + Nonlocal getvnl 0.04 70 0.00 2.22 + pp_cell_vnl getvnl 0.04 70 0.00 2.22 + Structure_Factor get_sk 0.01 80 0.00 0.42 + DiagoIterAssist diagH_subspace 0.21 60 0.00 10.98 + Operator hPsi 1.17 2288 0.00 61.82 + Operator EkineticPW 0.01 2288 0.00 0.73 + Operator VeffPW 1.03 2288 0.00 54.37 + PW_Basis_K recip2real 0.60 3268 0.00 31.59 + PW_Basis_K gathers_scatterp 0.13 3268 0.00 6.83 + PW_Basis_K real2recip 0.42 2708 0.00 21.92 + PW_Basis_K gatherp_scatters 0.03 2708 0.00 1.53 + Operator NonlocalPW 0.13 2288 0.00 6.64 + Nonlocal add_nonlocal_pp 0.05 2288 0.00 2.87 + DiagoIterAssist diagH_LAPACK 0.00 60 0.00 0.14 + DiagoCG diag_once 1.10 70 0.02 58.06 + DiagoCG_New spsi_func 0.01 4456 0.00 0.66 + DiagoCG_New hpsi_func 0.98 2228 0.00 51.91 + ElecStatePW psiToRho 0.12 7 0.02 6.31 + Charge_Mixing get_drho 0.01 7 0.00 0.27 + Charge_Mixing inner_product_recip_rho 0.00 7 0.00 0.02 + Charge mix_rho 0.01 5 0.00 0.41 + Charge Broyden_mixing 0.00 5 0.00 0.14 + Charge_Mixing inner_product_recip_hartree 0.00 20 0.00 0.06 + ESolver_KS_PW after_scf 0.01 1 0.01 0.33 + ModuleIO write_rhog 0.00 1 0.00 0.13 + Forces cal_force_loc 0.00 1 0.00 0.07 + Forces cal_force_ew 0.00 1 0.00 0.06 + Forces cal_force_nl 0.01 1 0.01 0.67 + FS_Nonlocal_tools cal_becp 0.01 10 0.00 0.30 + FS_Nonlocal_tools cal_dbecp_f 0.01 30 0.00 0.36 + Forces cal_force_cc 0.00 1 0.00 0.00 + Forces cal_force_scc 0.00 1 0.00 0.19 + ModuleIO write_istate_info 0.00 1 0.00 0.02 +----------------------------------------------------------------------------- + + CG6 -2.11844435e+02 -1.46908633e-07 8.1534e-10 0.22 + >> Leave SCF iteration. + * * * * * * + + START Time : Wed Oct 23 05:09:26 2024 + FINISH Time : Wed Oct 23 05:09:28 2024 + TOTAL Time : 2 + SEE INFORMATION IN : OUT.ABACUS/ +TIME STATISTICS +----------------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------------------------------- + total 1.92 17 0.11 100.00 + Driver reading 0.01 1 0.01 0.40 + Input_Conv Convert 0.00 1 0.00 0.02 + Driver driver_line 1.91 1 1.91 99.59 + UnitCell check_tau 0.00 1 0.00 0.00 + PW_Basis_Sup setuptransform 0.00 1 0.00 0.21 + PW_Basis_Sup distributeg 0.00 1 0.00 0.02 + mymath heapsort 0.00 151 0.00 0.11 + Symmetry analy_sys 0.05 1 0.05 2.65 + PW_Basis_K setuptransform 0.00 1 0.00 0.08 + PW_Basis_K distributeg 0.00 1 0.00 0.01 + PW_Basis setup_struc_factor 0.00 1 0.00 0.06 + ppcell_vnl init 0.00 1 0.00 0.05 + ppcell_vl init_vloc 0.00 1 0.00 0.11 + ppcell_vnl init_vnl 0.02 1 0.02 1.25 + WF_atomic init_at_1 0.00 1 0.00 0.00 + wavefunc wfcinit 0.00 1 0.00 0.00 + Ions opt_ions 1.74 1 1.74 90.35 + ESolver_KS_PW runner 1.72 1 1.72 89.38 + ESolver_KS_PW before_scf 0.03 1 0.03 1.57 + H_Ewald_pw compute_ewald 0.00 1 0.00 0.02 + Charge set_rho_core 0.00 1 0.00 0.00 + Charge atomic_rho 0.01 2 0.00 0.37 + PW_Basis_Sup recip2real 0.02 51 0.00 1.17 + PW_Basis_Sup gathers_scatterp 0.00 51 0.00 0.23 + Potential init_pot 0.02 1 0.02 1.10 + Potential update_from_charge 0.14 7 0.02 7.19 + Potential cal_fixed_v 0.00 1 0.00 0.04 + PotLocal cal_fixed_v 0.00 1 0.00 0.03 + Potential cal_v_eff 0.14 7 0.02 7.13 + H_Hartree_pw v_hartree 0.01 7 0.00 0.57 + PW_Basis_Sup real2recip 0.02 67 0.00 1.19 + PW_Basis_Sup gatherp_scatters 0.00 67 0.00 0.14 + PotXC cal_v_eff 0.13 7 0.02 6.52 + XC_Functional v_xc 0.13 7 0.02 6.51 + Potential interpolate_vrs 0.00 7 0.00 0.02 + Symmetry rhog_symmetry 0.03 8 0.00 1.33 + Symmetry group fft grids 0.00 8 0.00 0.25 + Charge_Mixing init_mixing 0.00 1 0.00 0.00 + ESolver_KS_PW hamilt2density 1.55 7 0.22 80.46 + HSolverPW solve 1.51 7 0.22 78.77 + Nonlocal getvnl 0.04 70 0.00 2.21 + pp_cell_vnl getvnl 0.04 70 0.00 2.21 + Structure_Factor get_sk 0.01 80 0.00 0.41 + DiagoIterAssist diagH_subspace 0.21 60 0.00 10.90 + Operator hPsi 1.19 2288 0.00 61.81 + Operator EkineticPW 0.01 2288 0.00 0.72 + Operator VeffPW 1.05 2288 0.00 54.49 + PW_Basis_K recip2real 0.61 3268 0.00 31.64 + PW_Basis_K gathers_scatterp 0.13 3268 0.00 6.89 + PW_Basis_K real2recip 0.42 2708 0.00 21.87 + PW_Basis_K gatherp_scatters 0.03 2708 0.00 1.54 + Operator NonlocalPW 0.12 2288 0.00 6.51 + Nonlocal add_nonlocal_pp 0.05 2288 0.00 2.77 + DiagoIterAssist diagH_LAPACK 0.00 60 0.00 0.13 + DiagoCG diag_once 1.12 70 0.02 58.16 + DiagoCG_New spsi_func 0.01 4456 0.00 0.66 + DiagoCG_New hpsi_func 1.00 2228 0.00 51.98 + ElecStatePW psiToRho 0.12 7 0.02 6.31 + Charge_Mixing get_drho 0.01 7 0.00 0.34 + Charge_Mixing inner_product_recip_rho 0.00 7 0.00 0.03 + Charge mix_rho 0.01 5 0.00 0.42 + Charge Broyden_mixing 0.00 5 0.00 0.14 + Charge_Mixing inner_product_recip_hartree 0.00 20 0.00 0.06 + ESolver_KS_PW after_scf 0.01 1 0.01 0.33 + ModuleIO write_rhog 0.00 1 0.00 0.13 + Forces cal_force_loc 0.00 1 0.00 0.07 + Forces cal_force_ew 0.00 1 0.00 0.06 + Forces cal_force_nl 0.01 1 0.01 0.66 + FS_Nonlocal_tools cal_becp 0.01 10 0.00 0.30 + FS_Nonlocal_tools cal_dbecp_f 0.01 30 0.00 0.36 + Forces cal_force_cc 0.00 1 0.00 0.00 + Forces cal_force_scc 0.00 1 0.00 0.18 + ModuleIO write_istate_info 0.00 1 0.00 0.02 +----------------------------------------------------------------------------- + + + START Time : Wed Oct 23 05:09:26 2024 + FINISH Time : Wed Oct 23 05:09:28 2024 + TOTAL Time : 2 + SEE INFORMATION IN : OUT.ABACUS/ diff --git a/examples/relax/pw_al/relax.output b/examples/relax/pw_al/relax.output new file mode 100644 index 0000000000..551d47da1d --- /dev/null +++ b/examples/relax/pw_al/relax.output @@ -0,0 +1,747 @@ + + ABACUS v3.7.1 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: c49a6776a (Thu Jul 18 09:22:09 2024 +0800) + + Thu Jul 18 14:21:29 2024 + MAKE THE DIR : OUT.ABACUS/ + + ABACUS v3.7.1 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: c49a6776a (Thu Jul 18 09:22:09 2024 +0800) + + Thu Jul 18 14:21:29 2024 + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG) : 36 * 36 * 36 + DONE(0.0528295 SEC) : SETUP UNITCELL + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG) : 36 * 36 * 36 + DONE(0.0502481 SEC) : SETUP UNITCELL + DONE(0.116731 SEC) : SYMMETRY + DONE(0.113657 SEC) : SYMMETRY + DONE(0.304008 SEC) : INIT K-POINTS + --------------------------------------------------------- + Cell relaxation calculations + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS + 1 100 1 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Al 4 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.300209 SEC) : INIT K-POINTS + --------------------------------------------------------- + Cell relaxation calculations + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS + 1 100 1 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Al 4 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.333413 SEC) : INIT PLANEWAVE + DONE(0.329611 SEC) : INIT PLANEWAVE + DONE(0.359977 SEC) : LOCAL POTENTIAL + DONE(0.355743 SEC) : LOCAL POTENTIAL + DONE(0.389147 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 65.4541 + DONE(0.384985 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 65.4541 + DONE(0.43844 SEC) : INIT BASIS + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 1 (in total: 1) + ------------------------------------------- + DONE(0.434444 SEC) : INIT BASIS + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 1 (in total: 1) + ------------------------------------------- + START CHARGE : atomic + START CHARGE : atomic + DONE(0.53355 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. + DONE(0.529608 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.52217720e+02 0.00000000e+00 2.4388e-02 18.46 + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.52217720e+02 0.00000000e+00 2.4388e-02 18.59 + CG2 -2.52215182e+02 2.53887748e-03 2.7688e-03 5.16 + CG2 -2.52215182e+02 2.53887748e-03 2.7688e-03 5.19 + CG3 -2.52217044e+02 -1.86296935e-03 9.5875e-06 6.55 + CG3 -2.52217044e+02 -1.86296935e-03 9.5875e-06 6.59 + CG4 -2.52217389e+02 -3.44640244e-04 6.6107e-07 11.35 + CG4 -2.52217389e+02 -3.44640244e-04 6.6107e-07 11.42 + CG5 -2.52217390e+02 -1.22511955e-06 4.3717e-08 6.86 + CG5 -2.52217390e+02 -1.22511955e-06 4.3717e-08 6.93 + CG6 -2.52217390e+02 -1.42262224e-07 1.4419e-09 7.51 + >> Leave SCF iteration. + * * * * * * + CG6 -2.52217390e+02 -1.42262224e-07 1.4419e-09 7.59 + >> Leave SCF iteration. + * * * * * * +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + 2.2942176687 0.0000000000 0.5636720928 + 0.0000000000 1.0842943178 0.0000000000 + 0.5636720928 0.0000000000 1.0017161606 +---------------------------------------------------------------- + TOTAL-PRESSURE: 1.460076 KBAR + + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/A) : 0.520680 + BFGS TRUST (Bohr) : 0.500000 + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 2 (in total: 2) + ------------------------------------------- + DONE(61.693201 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + 2.2942176687 0.0000000000 0.5636720928 + 0.0000000000 1.0842943178 0.0000000000 + 0.5636720928 0.0000000000 1.0017161606 +---------------------------------------------------------------- + TOTAL-PRESSURE: 1.460076 KBAR + + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/A) : 0.520680 + BFGS TRUST (Bohr) : 0.500000 + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 2 (in total: 2) + ------------------------------------------- + DONE(62.122455 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.52072228e+02 0.00000000e+00 1.5417e-02 24.34 + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.52072228e+02 0.00000000e+00 1.5417e-02 24.51 + CG2 -2.52124704e+02 -5.24754136e-02 5.4333e-04 5.74 + CG2 -2.52124704e+02 -5.24754136e-02 5.4333e-04 5.79 + CG3 -2.52126611e+02 -1.90722145e-03 1.4582e-05 7.26 + CG3 -2.52126611e+02 -1.90722145e-03 1.4582e-05 7.32 + CG4 -2.52126663e+02 -5.20828755e-05 3.9912e-07 8.28 + CG4 -2.52126663e+02 -5.20828755e-05 3.9912e-07 8.34 + CG5 -2.52126666e+02 -3.27791882e-06 2.0322e-08 8.92 + CG5 -2.52126666e+02 -3.27791882e-06 2.0322e-08 8.97 + CG6 -2.52126666e+02 -6.61965660e-08 4.3178e-10 7.61 + >> Leave SCF iteration. + * * * * * * + CG6 -2.52126666e+02 -6.61965660e-08 4.3178e-10 7.66 + >> Leave SCF iteration. + * * * * * * +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + 6.1833863537 0.0000000000 -0.0278689833 + 0.0000000000 9.3958410499 0.0000000000 + -0.0278689833 0.0000000000 6.4059367074 +---------------------------------------------------------------- + TOTAL-PRESSURE: 7.328388 KBAR + + ETOT DIFF (eV) : 0.090724 + LARGEST GRAD (eV/A) : 0.722911 + BFGS TRUST (Bohr) : 0.206568 + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 3 (in total: 3) + ------------------------------------------- + DONE(129.129973 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + 6.1833863537 0.0000000000 -0.0278689833 + 0.0000000000 9.3958410499 0.0000000000 + -0.0278689833 0.0000000000 6.4059367074 +---------------------------------------------------------------- + TOTAL-PRESSURE: 7.328388 KBAR + + ETOT DIFF (eV) : 0.090724 + LARGEST GRAD (eV/A) : 0.722911 + BFGS TRUST (Bohr) : 0.206568 + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 3 (in total: 3) + ------------------------------------------- + DONE(130.013469 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.52236015e+02 0.00000000e+00 5.2788e-03 15.98 + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.52236015e+02 0.00000000e+00 5.2788e-03 16.08 + CG2 -2.52253816e+02 -1.78011320e-02 1.5754e-04 5.93 + CG2 -2.52253816e+02 -1.78011320e-02 1.5754e-04 5.95 + CG3 -2.52254381e+02 -5.65045355e-04 4.7570e-06 7.83 + CG3 -2.52254381e+02 -5.65045355e-04 4.7570e-06 7.87 + CG4 -2.52254398e+02 -1.71334145e-05 1.5326e-07 8.46 + CG4 -2.52254398e+02 -1.71334145e-05 1.5326e-07 8.49 + CG5 -2.52254399e+02 -1.16387242e-06 8.2775e-09 8.99 + >> Leave SCF iteration. + * * * * * * + CG5 -2.52254399e+02 -1.16387242e-06 8.2775e-09 9.06 + >> Leave SCF iteration. + * * * * * * +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -1.6201507640 0.0000000000 0.1635405194 + 0.0000000000 -1.9675827473 0.0000000000 + 0.1635405194 0.0000000000 -2.1971914407 +---------------------------------------------------------------- + TOTAL-PRESSURE: -1.928308 KBAR + + ETOT DIFF (eV) : -0.037009 + LARGEST GRAD (eV/A) : 0.217346 + BFGS TRUST (Bohr) : 0.030523 + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 4 (in total: 4) + ------------------------------------------- + DONE(181.691299 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -1.6201507640 0.0000000000 0.1635405194 + 0.0000000000 -1.9675827473 0.0000000000 + 0.1635405194 0.0000000000 -2.1971914407 +---------------------------------------------------------------- + TOTAL-PRESSURE: -1.928308 KBAR + + ETOT DIFF (eV) : -0.037009 + LARGEST GRAD (eV/A) : 0.217346 + BFGS TRUST (Bohr) : 0.030523 + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 4 (in total: 4) + ------------------------------------------- + DONE(182.831043 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.52257332e+02 0.00000000e+00 6.7009e-05 15.90 + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.52257332e+02 0.00000000e+00 6.7009e-05 16.83 + CG2 -2.52257561e+02 -2.29221709e-04 1.9917e-06 12.33 + CG2 -2.52257561e+02 -2.29221709e-04 1.9917e-06 13.10 + CG3 -2.52257569e+02 -7.11978296e-06 4.9793e-08 26.60 + CG3 -2.52257569e+02 -7.11978296e-06 4.9793e-08 27.21 + CG4 -2.52257569e+02 -2.09788787e-07 2.6307e-09 43.17 + >> Leave SCF iteration. + * * * * * * + CG4 -2.52257569e+02 -2.09788787e-07 2.6307e-09 40.96 + >> Leave SCF iteration. + * * * * * * +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -1.8950486680 0.0000000000 0.1536534629 + 0.0000000000 -2.2228868565 0.0000000000 + 0.1536534629 0.0000000000 -2.4568930165 +---------------------------------------------------------------- + TOTAL-PRESSURE: -2.191610 KBAR + + ETOT DIFF (eV) : -0.003170 + LARGEST GRAD (eV/A) : 0.144265 + BFGS TRUST (Bohr) : 0.035526 + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 5 (in total: 5) + ------------------------------------------- + DONE(293.933914 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -1.8950486680 0.0000000000 0.1536534629 + 0.0000000000 -2.2228868565 0.0000000000 + 0.1536534629 0.0000000000 -2.4568930165 +---------------------------------------------------------------- + TOTAL-PRESSURE: -2.191610 KBAR + + ETOT DIFF (eV) : -0.003170 + LARGEST GRAD (eV/A) : 0.144265 + BFGS TRUST (Bohr) : 0.035526 + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 5 (in total: 5) + ------------------------------------------- + DONE(294.979702 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.52260172e+02 0.00000000e+00 5.0725e-05 40.29 + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.52260172e+02 0.00000000e+00 5.0725e-05 40.21 + CG2 -2.52260331e+02 -1.58480298e-04 1.5868e-06 18.27 + CG2 -2.52260331e+02 -1.58480298e-04 1.5868e-06 17.80 + CG3 -2.52260336e+02 -5.53354111e-06 7.7720e-08 38.50 + CG3 -2.52260336e+02 -5.53354111e-06 7.7720e-08 40.05 + CG4 -2.52260336e+02 -2.00293051e-07 2.4946e-09 23.48 + >> Leave SCF iteration. + * * * * * * + CG4 -2.52260336e+02 -2.00293051e-07 2.4946e-09 25.48 + >> Leave SCF iteration. + * * * * * * +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -2.3040949925 0.0000000000 0.0797038942 + 0.0000000000 -2.4626756236 0.0000000000 + 0.0797038942 0.0000000000 -2.7552215538 +---------------------------------------------------------------- + TOTAL-PRESSURE: -2.507331 KBAR + + ETOT DIFF (eV) : -0.002768 + LARGEST GRAD (eV/A) : 0.081929 + BFGS TRUST (Bohr) : 0.047801 + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 6 (in total: 6) + ------------------------------------------- + DONE(424.696163 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -2.3040949925 0.0000000000 0.0797038942 + 0.0000000000 -2.4626756236 0.0000000000 + 0.0797038942 0.0000000000 -2.7552215538 +---------------------------------------------------------------- + TOTAL-PRESSURE: -2.507331 KBAR + + ETOT DIFF (eV) : -0.002768 + LARGEST GRAD (eV/A) : 0.081929 + BFGS TRUST (Bohr) : 0.047801 + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 6 (in total: 6) + ------------------------------------------- + DONE(425.389202 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.52262043e+02 0.00000000e+00 9.5336e-05 45.53 + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.52262043e+02 0.00000000e+00 9.5336e-05 45.69 + CG2 -2.52262272e+02 -2.29463420e-04 3.3601e-06 25.24 + CG2 -2.52262272e+02 -2.29463420e-04 3.3601e-06 26.24 + CG3 -2.52262282e+02 -9.60339732e-06 2.5129e-07 26.42 + CG3 -2.52262282e+02 -9.60339732e-06 2.5129e-07 25.48 + CG4 -2.52262282e+02 -6.62622707e-07 1.3185e-08 27.47 + CG4 -2.52262282e+02 -6.62622707e-07 1.3185e-08 28.40 + CG5 -2.52262282e+02 -4.86103026e-08 2.4386e-10 39.21 + >> Leave SCF iteration. + * * * * * * + CG5 -2.52262282e+02 -4.86103026e-08 2.4386e-10 39.40 + >> Leave SCF iteration. + * * * * * * +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -2.6237375017 0.0000000000 0.0092263009 + 0.0000000000 -2.6380064313 0.0000000000 + 0.0092263009 0.0000000000 -2.9849215789 +---------------------------------------------------------------- + TOTAL-PRESSURE: -2.748889 KBAR + + ETOT DIFF (eV) : -0.001946 + LARGEST GRAD (eV/A) : 0.046364 + BFGS TRUST (Bohr) : 0.020442 + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 7 (in total: 7) + ------------------------------------------- +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -2.6237375017 0.0000000000 0.0092263009 + 0.0000000000 -2.6380064313 0.0000000000 + 0.0092263009 0.0000000000 -2.9849215789 +---------------------------------------------------------------- + TOTAL-PRESSURE: -2.748889 KBAR + + ETOT DIFF (eV) : -0.001946 + LARGEST GRAD (eV/A) : 0.046364 + BFGS TRUST (Bohr) : 0.020442 + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 7 (in total: 7) + ------------------------------------------- + DONE(601.404199 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. + DONE(601.419478 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.52262606e+02 0.00000000e+00 1.8003e-05 18.31 + CG2 -2.52262631e+02 -2.44668771e-05 8.1250e-07 6.12 + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.52262606e+02 0.00000000e+00 1.8003e-05 27.30 + CG3 -2.52262632e+02 -1.36454990e-06 4.2096e-08 10.13 + CG2 -2.52262631e+02 -2.44668771e-05 8.1250e-07 12.54 + CG4 -2.52262632e+02 -2.02719721e-07 1.5699e-09 10.65 + >> Leave SCF iteration. + * * * * * * +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -2.6674185551 0.0000000000 0.0002015743 + 0.0000000000 -2.6674136288 0.0000000000 + 0.0002015743 0.0000000000 -3.0220343666 +---------------------------------------------------------------- + TOTAL-PRESSURE: -2.785622 KBAR + + ETOT DIFF (eV) : -0.000350 + LARGEST GRAD (eV/A) : 0.011449 + BFGS TRUST (Bohr) : 0.004472 + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 8 (in total: 8) + ------------------------------------------- + DONE(653.111267 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. + CG3 -2.52262632e+02 -1.36454990e-06 4.2096e-08 18.82 + CG4 -2.52262632e+02 -2.02719721e-07 1.5699e-09 15.37 + >> Leave SCF iteration. + * * * * * * + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.52262658e+02 0.00000000e+00 3.9904e-07 26.76 +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -2.6674185551 0.0000000000 0.0002015743 + 0.0000000000 -2.6674136288 0.0000000000 + 0.0002015743 0.0000000000 -3.0220343666 +---------------------------------------------------------------- + TOTAL-PRESSURE: -2.785622 KBAR + + ETOT DIFF (eV) : -0.000350 + LARGEST GRAD (eV/A) : 0.011449 + BFGS TRUST (Bohr) : 0.004472 + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 8 (in total: 8) + ------------------------------------------- + DONE(682.027762 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. + CG2 -2.52262659e+02 -7.15399478e-07 1.7556e-08 9.28 + CG3 -2.52262659e+02 -4.38418428e-08 1.2197e-09 13.64 + >> Leave SCF iteration. + * * * * * * + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.52262653e+02 0.00000000e+00 1.7905e-06 24.95 +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -2.6694649317 0.0000000000 -0.0000103082 + 0.0000000000 -2.6694123987 0.0000000000 + -0.0000103082 0.0000000000 -3.0243837628 +---------------------------------------------------------------- + TOTAL-PRESSURE: -2.787754 KBAR + + ETOT DIFF (eV) : -0.000027 + LARGEST GRAD (eV/A) : 0.002199 + DONE(709.205701 SEC) : SETUP UNITCELL + ------------------------------------------- + RELAX CELL : 2 + RELAX IONS : 1 (in total: 9) + ------------------------------------------- + DONE(709.276658 SEC) : LOCAL POTENTIAL + DONE(709.344743 SEC) : SYMMETRY + DONE(709.346159 SEC) : INIT K-POINTS + DONE(709.376982 SEC) : NON-LOCAL POTENTIAL + DONE(709.633843 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. + CG2 -2.52262659e+02 -5.66657794e-06 5.4751e-08 10.32 + CG3 -2.52262659e+02 -1.95865610e-07 2.4604e-09 14.07 + >> Leave SCF iteration. + * * * * * * + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.52262841e+02 0.00000000e+00 1.7064e-06 25.42 +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -2.6693960537 0.0000000000 -0.0000318902 + 0.0000000000 -2.6693880597 0.0000000000 + -0.0000318902 0.0000000000 -3.0243342881 +---------------------------------------------------------------- + TOTAL-PRESSURE: -2.787706 KBAR + + ETOT DIFF (eV) : -0.000027 + LARGEST GRAD (eV/A) : 0.002336 + DONE(738.084744 SEC) : SETUP UNITCELL + ------------------------------------------- + RELAX CELL : 2 + RELAX IONS : 1 (in total: 9) + ------------------------------------------- + DONE(738.156495 SEC) : LOCAL POTENTIAL + DONE(738.222752 SEC) : SYMMETRY + DONE(738.223838 SEC) : INIT K-POINTS + DONE(738.254065 SEC) : NON-LOCAL POTENTIAL + DONE(738.476823 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. + CG2 -2.52262840e+02 7.04379865e-07 2.0592e-07 8.71 + CG3 -2.52262840e+02 -1.29056032e-07 4.7692e-10 9.44 + >> Leave SCF iteration. + * * * * * * +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -0.9652567096 0.0000000000 -0.0000093565 + 0.0000000000 -0.9652155097 0.0000000000 + -0.0000093565 0.0000000000 -1.2878726809 +---------------------------------------------------------------- + TOTAL-PRESSURE: -1.072782 KBAR + + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/A) : 0.002280 + DONE(762.242359 SEC) : SETUP UNITCELL + ------------------------------------------- + RELAX CELL : 3 + RELAX IONS : 1 (in total: 10) + ------------------------------------------- + DONE(762.314361 SEC) : LOCAL POTENTIAL + DONE(762.386627 SEC) : SYMMETRY + DONE(762.388206 SEC) : INIT K-POINTS + DONE(762.419027 SEC) : NON-LOCAL POTENTIAL + DONE(762.712640 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.52262841e+02 0.00000000e+00 1.7064e-06 26.43 + CG2 -2.52262840e+02 7.02931636e-07 2.0594e-07 5.31 + CG3 -2.52262840e+02 -1.28255810e-07 4.7657e-10 5.87 + >> Leave SCF iteration. + * * * * * * + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.52262841e+02 0.00000000e+00 3.1162e-10 16.72 + >> Leave SCF iteration. + * * * * * * +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -0.9652966985 0.0000000000 0.0000119128 + 0.0000000000 -0.9652559408 0.0000000000 + 0.0000119128 0.0000000000 -1.2879628068 +---------------------------------------------------------------- + TOTAL-PRESSURE: -1.072838 KBAR + + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/A) : 0.002286 + DONE(782.222105 SEC) : SETUP UNITCELL + ------------------------------------------- + RELAX CELL : 3 + RELAX IONS : 1 (in total: 10) + ------------------------------------------- + DONE(782.292227 SEC) : LOCAL POTENTIAL + DONE(782.356769 SEC) : SYMMETRY + DONE(782.357731 SEC) : INIT K-POINTS + DONE(782.388093 SEC) : NON-LOCAL POTENTIAL + DONE(782.589618 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -0.9431258088 0.0000000000 -0.0000097911 + 0.0000000000 -0.9431005766 0.0000000000 + -0.0000097911 0.0000000000 -1.2656914689 +---------------------------------------------------------------- + TOTAL-PRESSURE: -1.050639 KBAR + + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/A) : 0.002277 + DONE(785.463923 SEC) : SETUP UNITCELL + ------------------------------------------- + RELAX CELL : 4 + RELAX IONS : 1 (in total: 11) + ------------------------------------------- + DONE(785.535440 SEC) : LOCAL POTENTIAL + DONE(785.599913 SEC) : SYMMETRY + DONE(785.600937 SEC) : INIT K-POINTS + DONE(785.631226 SEC) : NON-LOCAL POTENTIAL + DONE(785.831578 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.52262841e+02 0.00000000e+00 3.0951e-10 19.07 + >> Leave SCF iteration. + * * * * * * + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.52262872e+02 0.00000000e+00 6.4800e-07 17.32 +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -0.9431146850 0.0000000000 0.0000125984 + 0.0000000000 -0.9430944458 0.0000000000 + 0.0000125984 0.0000000000 -1.2656825815 +---------------------------------------------------------------- + TOTAL-PRESSURE: -1.050631 KBAR + + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/A) : 0.002282 + DONE(807.766160 SEC) : SETUP UNITCELL + ------------------------------------------- + RELAX CELL : 4 + RELAX IONS : 1 (in total: 11) + ------------------------------------------- + DONE(807.839153 SEC) : LOCAL POTENTIAL + DONE(807.904023 SEC) : SYMMETRY + DONE(807.905028 SEC) : INIT K-POINTS + DONE(807.935476 SEC) : NON-LOCAL POTENTIAL + DONE(808.143060 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. + CG2 -2.52262871e+02 2.67270068e-07 7.8169e-08 6.19 + CG3 -2.52262871e+02 -4.89353216e-08 1.8250e-10 7.43 + >> Leave SCF iteration. + * * * * * * +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + 0.1196990086 0.0000000000 -0.0000020297 + 0.0000000000 0.1197293133 0.0000000000 + -0.0000020297 0.0000000000 -0.1846564858 +---------------------------------------------------------------- + TOTAL-PRESSURE: 0.018257 KBAR + + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/A) : 0.002294 +TIME STATISTICS +----------------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------------------------------- + total 823.42 67 12.29 100.00 + Driver reading 0.02 1 0.02 0.00 + Input_Conv Convert 0.00 1 0.00 0.00 + Driver driver_line 823.41 1 823.41 100.00 + UnitCell check_tau 0.00 1 0.00 0.00 + PW_Basis_Sup setuptransform 0.00 1 0.00 0.00 + PW_Basis_Sup distributeg 0.00 1 0.00 0.00 + mymath heapsort 0.01 761 0.00 0.00 + Symmetry analy_sys 0.27 4 0.07 0.03 + PW_Basis_K setuptransform 0.01 1 0.01 0.00 + PW_Basis_K distributeg 0.00 1 0.00 0.00 + PW_Basis setup_struc_factor 0.02 8 0.00 0.00 + ppcell_vnl init 0.00 1 0.00 0.00 + ppcell_vl init_vloc 0.21 4 0.05 0.03 + ppcell_vnl init_vnl 0.12 4 0.03 0.01 + WF_atomic init_at_1 0.21 4 0.05 0.02 + wavefunc wfcinit 0.00 1 0.00 0.00 + Ions opt_ions 822.96 1 822.96 99.94 + ESolver_KS_PW runner 739.36 11 67.21 89.79 + H_Ewald_pw compute_ewald 0.01 11 0.00 0.00 + Charge set_rho_core 0.41 11 0.04 0.05 + PW_Basis_Sup recip2real 0.61 536 0.00 0.07 + PW_Basis_Sup gathers_scatterp 0.13 536 0.00 0.02 + Charge atomic_rho 0.64 19 0.03 0.08 + Potential init_pot 0.50 11 0.05 0.06 + Potential update_from_charge 3.04 55 0.06 0.37 + Potential cal_fixed_v 0.02 11 0.00 0.00 + PotLocal cal_fixed_v 0.02 11 0.00 0.00 + Potential cal_v_eff 3.01 55 0.05 0.37 + H_Hartree_pw v_hartree 0.23 55 0.00 0.03 + PW_Basis_Sup real2recip 0.69 704 0.00 0.08 + PW_Basis_Sup gatherp_scatters 0.09 704 0.00 0.01 + PotXC cal_v_eff 2.76 55 0.05 0.33 + XC_Functional v_xc 3.90 77 0.05 0.47 + Potential interpolate_vrs 0.01 55 0.00 0.00 + Symmetry rhog_symmetry 1.75 66 0.03 0.21 + Symmetry group fft grids 0.30 66 0.00 0.04 + Charge_Mixing init_mixing 0.01 11 0.00 0.00 + ESolver_KS_PW hamilt2density 732.61 55 13.32 88.97 + HSolverPW solve 730.85 55 13.29 88.76 + Nonlocal getvnl 26.68 5500 0.00 3.24 + pp_cell_vnl getvnl 26.64 5500 0.00 3.24 + Structure_Factor get_sk 4.28 8100 0.00 0.52 + WF_atomic atomic_wfc 0.19 100 0.00 0.02 + DiagoIterAssist diagH_subspace_init 1.28 100 0.01 0.16 + Operator hPsi 570.60 310317 0.00 69.30 + Operator EkineticPW 14.66 310317 0.00 1.78 + Operator VeffPW 360.47 310317 0.00 43.78 + PW_Basis_K recip2real 198.04 476317 0.00 24.05 + PW_Basis_K gathers_scatterp 61.91 476317 0.00 7.52 + PW_Basis_K real2recip 110.75 388317 0.00 13.45 + PW_Basis_K gatherp_scatters 10.01 388317 0.00 1.22 + Operator NonlocalPW 193.01 310317 0.00 23.44 + Nonlocal add_nonlocal_pp 101.62 310317 0.00 12.34 + DiagoIterAssist diagH_LAPACK 1.02 5200 0.00 0.12 + DiagoCG diag_once 555.41 5500 0.10 67.45 + DiagoCG_New spsi_func 7.15 610234 0.00 0.87 + DiagoCG_New hpsi_func 483.34 305117 0.00 58.70 + ElecStatePW psiToRho 40.50 55 0.74 4.92 + Charge_Mixing get_drho 0.16 55 0.00 0.02 + Charge_Mixing inner_product_recip_rho 0.02 55 0.00 0.00 + Charge mix_rho 0.16 33 0.00 0.02 + Charge Broyden_mixing 0.04 33 0.00 0.00 + DiagoIterAssist diagH_subspace 95.72 5100 0.02 11.62 + Charge_Mixing inner_product_recip_hartree 0.02 88 0.00 0.00 + Forces cal_force_loc 0.09 11 0.01 0.01 + Forces cal_force_ew 0.12 11 0.01 0.01 + Forces cal_force_nl 18.26 11 1.66 2.22 + FS_Nonlocal_tools cal_becp 10.14 2200 0.00 1.23 + FS_Nonlocal_tools cal_dbecp_f 12.78 3300 0.00 1.55 + Forces cal_force_cc 1.34 11 0.12 0.16 + Forces cal_force_scc 0.69 11 0.06 0.08 + Stress_PW cal_stress 63.08 11 5.73 7.66 + Stress_Func stress_kin 1.75 11 0.16 0.21 + Stress_Func stress_har 0.05 11 0.00 0.01 + Stress_Func stress_ewa 0.07 11 0.01 0.01 + Stress_Func stress_gga 0.31 11 0.03 0.04 + Stress_Func stress_loc 1.59 11 0.14 0.19 + Stress_Func stress_cc 2.54 11 0.23 0.31 + Stress_Func stress_nl 56.76 11 5.16 6.89 + FS_Nonlocal_tools cal_dbecp_s 51.96 6600 0.01 6.31 + ESolver_KS_PW init_after_vc 0.74 3 0.25 0.09 + ModuleIO write_istate_info 0.01 1 0.01 0.00 +----------------------------------------------------------------------------- + + + START Time : Thu Jul 18 14:21:29 2024 + FINISH Time : Thu Jul 18 14:35:13 2024 + TOTAL Time : 824 + SEE INFORMATION IN : OUT.ABACUS/ diff --git a/examples/scf/lcao_Cu/3903.output b/examples/scf/lcao_Cu/3903.output new file mode 100644 index 0000000000..89549894af --- /dev/null +++ b/examples/scf/lcao_Cu/3903.output @@ -0,0 +1,42 @@ + + ABACUS v3.9.0.3 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 42e098cae (Mon Apr 14 15:53:52 2025 +0800) + + Thu Apr 17 04:53:31 2025 + MAKE THE DIR : OUT.ABACUS/ +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: The lattice vector is left-handed; a right-handed vector is prefered. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : 32 * 32 * 32 + UNIFORM GRID DIM(BIG) : 8 * 8 * 8 + DONE(0.0554815 SEC) : SETUP UNITCELL + DONE(0.0819452 SEC) : SYMMETRY + DONE(0.156972 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE + 1 8 1 56 18 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Cu 2s2p2d-7au 18 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.162001 SEC) : INIT PLANEWAVE + DONE(0.349988 SEC) : LOCAL POTENTIAL + ------------------------------------------- + SELF-CONSISTENT : + ------------------------------------------- + START CHARGE : atomic + DONE(0.440637 SEC) : INIT SCF diff --git a/examples/scf/lcao_Cu/scf.output b/examples/scf/lcao_Cu/scf.output new file mode 100644 index 0000000000..1fd2203d01 --- /dev/null +++ b/examples/scf/lcao_Cu/scf.output @@ -0,0 +1,84 @@ + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:39:40 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:39:40 2025 + MAKE THE DIR : OUT.ABACUS/ + MAKE THE DIR : OUT.ABACUS/ +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: The lattice vector is left-handed; a right-handed vector is prefered. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: The lattice vector is left-handed; a right-handed vector is prefered. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : 32 * 32 * 32 + UNIFORM GRID DIM(BIG): 8 * 8 * 8 + DONE(0.0236497 SEC) : SETUP UNITCELL + UNIFORM GRID DIM : 32 * 32 * 32 + UNIFORM GRID DIM(BIG): 8 * 8 * 8 + DONE(0.0255359 SEC) : SETUP UNITCELL + DONE(0.0511657 SEC) : SYMMETRY + DONE(0.0527934 SEC) : SYMMETRY + DONE(0.130381 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE + 1 8 1 1 18 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Cu 2s2p2d-7au 18 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.131966 SEC) : INIT PLANEWAVE + DONE(0.132516 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE + 1 8 1 1 18 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Cu 2s2p2d-7au 18 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.134113 SEC) : INIT PLANEWAVE + DONE(0.232789 SEC) : LOCAL POTENTIAL + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + DONE(0.24149 SEC) : LOCAL POTENTIAL + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + DONE(0.257979 SEC) : INIT SCF + START CHARGE : atomic + DONE(0.271265 SEC) : INIT SCF diff --git a/examples/scf/lcao_Si2/scf.output b/examples/scf/lcao_Si2/scf.output new file mode 100644 index 0000000000..a4bcfe95b2 --- /dev/null +++ b/examples/scf/lcao_Si2/scf.output @@ -0,0 +1,142 @@ + + ABACUS v3.8.0 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 0f0c838b6 (Mon Oct 14 22:26:30 2024 +0800) + + Tue Oct 15 21:47:47 2024 + MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG) : 12 * 12 * 12 + DONE(0.0496363 SEC) : SETUP UNITCELL + DONE(0.0880177 SEC) : SYMMETRY + DONE(0.186183 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS NBASE + 1 8 2 26 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Si 2s2p1d-8au 13 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.187437 SEC) : INIT PLANEWAVE + ------------------------------------------- + SELF-CONSISTENT : + ------------------------------------------- + START CHARGE : atomic + DONE(0.26954 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.13624914e+02 0.00000000e+00 1.7044e-01 0.35 + GE2 -2.13662196e+02 -3.72813049e-02 3.4611e-02 0.30 + GE3 -2.13664572e+02 -2.37640191e-03 2.9635e-03 0.31 + GE4 -2.13664573e+02 -9.68025904e-07 1.3697e-04 0.31 + GE5 -2.13664573e+02 -5.32827407e-08 1.9619e-05 0.30 + GE6 -2.13664573e+02 -5.15370687e-10 1.5538e-06 0.28 + GE7 -2.13664573e+02 -9.43903685e-10 5.0181e-08 0.28 + >> Leave SCF iteration. + * * * * * * +TIME STATISTICS +-------------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +-------------------------------------------------------------------------- + total 2.41 11 0.22 100.00 + Driver reading 0.02 1 0.02 0.86 + Input_Conv Convert 0.00 1 0.00 0.03 + Driver driver_line 2.39 1 2.39 99.13 + UnitCell check_tau 0.00 1 0.00 0.00 + ESolver_KS_LCAO before_all_runners 0.21 1 0.21 8.54 + PW_Basis_Sup setuptransform 0.01 1 0.01 0.28 + PW_Basis_Sup distributeg 0.00 1 0.00 0.05 + mymath heapsort 0.00 174 0.00 0.06 + Symmetry analy_sys 0.04 1 0.04 1.59 + PW_Basis_K setuptransform 0.00 1 0.00 0.03 + PW_Basis_K distributeg 0.00 1 0.00 0.01 + PW_Basis setup_struc_factor 0.00 1 0.00 0.01 + NOrbital_Lm extra_uniform 0.00 5 0.00 0.12 + Mathzone_Add1 SplineD2 0.00 5 0.00 0.00 + Mathzone_Add1 Cubic_Spline_Interpolation 0.00 5 0.00 0.05 + ppcell_vl init_vloc 0.00 1 0.00 0.03 + Ions opt_ions 2.17 1 2.17 90.13 + ESolver_KS_LCAO runner 2.17 1 2.17 90.12 + ESolver_KS_LCAO before_scf 0.03 1 0.03 1.36 + ESolver_KS_LCAO beforesolver 0.03 1 0.03 1.07 + ESolver_KS_LCAO set_matrix_grid 0.02 1 0.02 0.97 + atom_arrange search 0.00 1 0.00 0.03 + Grid_Technique init 0.02 1 0.02 0.63 + Grid_BigCell grid_expansion_index 0.00 2 0.00 0.12 + Record_adj for_2d 0.01 1 0.01 0.23 + Grid_Driver Find_atom 0.00 34 0.00 0.02 + LCAO_domain grid_prepare 0.00 1 0.00 0.00 + Veff initialize_HR 0.00 1 0.00 0.00 + OverlapNew initialize_SR 0.00 1 0.00 0.00 + EkineticNew initialize_HR 0.00 1 0.00 0.01 + NonlocalNew initialize_HR 0.00 1 0.00 0.07 + Charge set_rho_core 0.00 1 0.00 0.00 + Charge atomic_rho 0.00 2 0.00 0.13 + PW_Basis_Sup recip2real 0.01 25 0.00 0.26 + PW_Basis_Sup gathers_scatterp 0.00 25 0.00 0.10 + Potential init_pot 0.00 1 0.00 0.09 + Potential update_from_charge 0.01 8 0.00 0.59 + Potential cal_fixed_v 0.00 1 0.00 0.01 + PotLocal cal_fixed_v 0.00 1 0.00 0.01 + Potential cal_v_eff 0.01 8 0.00 0.57 + H_Hartree_pw v_hartree 0.00 8 0.00 0.20 + PW_Basis_Sup real2recip 0.01 23 0.00 0.22 + PW_Basis_Sup gatherp_scatters 0.00 23 0.00 0.09 + PotXC cal_v_eff 0.01 8 0.00 0.35 + XC_Functional v_xc 0.01 8 0.00 0.35 + Potential interpolate_vrs 0.00 8 0.00 0.01 + Symmetry rhog_symmetry 0.01 8 0.00 0.44 + Symmetry group fft grids 0.00 8 0.00 0.13 + H_Ewald_pw compute_ewald 0.00 1 0.00 0.01 + Charge_Mixing init_mixing 0.00 1 0.00 0.00 + HSolverLCAO solve 2.10 7 0.30 87.07 + HamiltLCAO updateHk 1.20 56 0.02 49.86 + OperatorLCAO init 1.17 168 0.01 48.76 + Veff contributeHR 1.10 7 0.16 45.56 + Gint_interface cal_gint 1.88 14 0.13 78.21 + Gint_interface cal_gint_vlocal 1.09 7 0.16 45.39 + Gint_Tools cal_psir_ylm 0.29 12096 0.00 12.09 + Gint_k transfer_pvpR 0.00 7 0.00 0.16 + OverlapNew calculate_SR 0.02 1 0.02 0.82 + OverlapNew contributeHk 0.01 56 0.00 0.28 + EkineticNew contributeHR 0.02 7 0.00 0.87 + EkineticNew calculate_HR 0.02 1 0.02 0.86 + NonlocalNew contributeHR 0.02 7 0.00 1.01 + NonlocalNew calculate_HR 0.02 1 0.02 0.95 + OperatorLCAO contributeHk 0.03 56 0.00 1.30 + HSolverLCAO hamiltSolvePsiK 0.07 56 0.00 2.93 + DiagoElpa elpa_solve 0.06 56 0.00 2.41 + ElecStateLCAO psiToRho 0.82 7 0.12 34.27 + elecstate cal_dm 0.00 7 0.00 0.17 + psiMulPsiMpi pdgemm 0.00 56 0.00 0.16 + DensityMatrix cal_DMR 0.03 7 0.00 1.10 + Gint transfer_DMR 0.00 7 0.00 0.12 + Gint_interface cal_gint_rho 0.79 7 0.11 32.82 + Charge_Mixing get_drho 0.00 7 0.00 0.01 + Charge mix_rho 0.01 6 0.00 0.28 + Charge Broyden_mixing 0.00 6 0.00 0.08 + ESolver_KS_LCAO after_scf 0.00 1 0.00 0.14 + ModuleIO write_rhog 0.00 1 0.00 0.06 + ESolver_KS_LCAO after_all_runners 0.00 1 0.00 0.02 + ModuleIO write_istate_info 0.00 1 0.00 0.02 +-------------------------------------------------------------------------- + + + START Time : Tue Oct 15 21:47:47 2024 + FINISH Time : Tue Oct 15 21:47:50 2024 + TOTAL Time : 3 + SEE INFORMATION IN : OUT.ABACUS/ diff --git a/examples/scf/lcao_ZnO/scf.output b/examples/scf/lcao_ZnO/scf.output new file mode 100644 index 0000000000..202df22629 --- /dev/null +++ b/examples/scf/lcao_ZnO/scf.output @@ -0,0 +1,100 @@ + + ABACUS v3.9.0.2 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: ce45c3fee (Wed Apr 2 18:47:50 2025 +0800) + + Thu Apr 17 04:51:19 2025 + MAKE THE DIR : OUT.ABACUS/ +latvec.det=1.3856 +lat0=6.1416 + RUNNING WITH DEVICE : GPU / NVIDIA GeForce RTX 3090 + UNIFORM GRID DIM : 45 * 45 * 72 + UNIFORM GRID DIM(BIG) : 9 * 9 * 18 + DONE(0.15323 SEC) : SETUP UNITCELL + DONE(0.179563 SEC) : SYMMETRY + DONE(0.25823 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE + 1 30 2 2 31 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Zn 2s2p2d-8au 18 1 + O 2s2p1d-7au 13 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.27006 SEC) : INIT PLANEWAVE + DONE(0.585223 SEC) : LOCAL POTENTIAL + ------------------------------------------- + SELF-CONSISTENT : + ------------------------------------------- + gemm_algo_selector::Fastest time: 0.039936 ms + START CHARGE : atomic + DONE(1.1069 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CU1 -1.92903648e+03 0.00000000e+00 1.6576e-01 0.43 + CU2 -1.93366397e+03 -4.62749238e+00 1.6590e-01 0.24 + CU3 -1.93501332e+03 -1.34934838e+00 3.8926e-02 0.24 + CU4 -1.93503099e+03 -1.76723427e-02 1.3599e-02 0.24 + CU5 -1.93504985e+03 -1.88624336e-02 1.0563e-02 0.25 + CU6 -1.93505602e+03 -6.16970724e-03 2.1116e-03 0.25 + CU7 -1.93505600e+03 1.71024460e-05 6.6059e-04 0.24 + CU8 -1.93505602e+03 -1.11431159e-05 1.1228e-03 0.24 + CU9 -1.93505611e+03 -9.37666437e-05 1.0937e-04 0.25 + CU10 -1.93505611e+03 -1.15310319e-06 4.3485e-05 0.24 + CU11 -1.93505611e+03 -6.97149304e-08 1.0327e-05 0.24 + CU12 -1.93505611e+03 -5.13108508e-09 1.5724e-06 0.24 + CU13 -1.93505611e+03 5.52976989e-11 1.0863e-07 0.24 + CU14 -1.93505611e+03 -1.00154574e-10 2.3949e-08 0.24 + CU15 -1.93505611e+03 3.98298111e-11 1.2392e-09 0.24 +TIME STATISTICS +------------------------------------------------------------------ + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +------------------------------------------------------------------ + total 5.13 13 0.39 100.00 + Driver atomic_world 5.13 1 5.13 100.00 + Driver reading 0.07 1 0.07 1.28 + ESolver_KS_LCAO before_all_runners 0.50 1 0.50 9.74 + ppcell_vl init_vloc 0.14 1 0.14 2.68 + Ions opt_ions 4.54 1 4.54 88.41 + ESolver_KS_LCAO runner 4.54 1 4.54 88.41 + ESolver_KS_LCAO before_scf 0.52 1 0.52 10.09 + Grid_Technique init 0.33 1 0.33 6.35 + Charge atomic_rho 0.31 2 0.15 5.98 + PW_Basis_Sup recip2real 0.08 49 0.00 1.56 + Potential cal_veff 0.11 16 0.01 2.18 + H_Hartree_pw v_hartree 0.05 16 0.00 1.03 + PW_Basis_Sup real2recip 0.07 47 0.00 1.37 + PotXC cal_veff 0.06 16 0.00 1.07 + XC_Functional v_xc 0.05 16 0.00 1.06 + Symmetry rhog_symmetry 0.24 16 0.02 4.70 + Symmetry group_fft_grids 0.13 16 0.01 2.53 + HSolverLCAO solve 3.35 15 0.22 65.28 + HamiltLCAO updateHk 0.89 450 0.00 17.29 + OperatorLCAO init 0.83 1350 0.00 16.17 + Veff contributeHR 0.75 15 0.05 14.64 + Gint_interface cal_gint 1.21 30 0.04 23.52 + Gint_interface cal_gint_vlocal 0.74 15 0.05 14.40 + HSolverLCAO hamiltSolvePsiK 1.93 450 0.00 37.62 + DiagoCusolver cusolver 0.89 450 0.00 17.27 + ElecStateLCAO psiToRho 0.50 15 0.03 9.68 + Gint_interface cal_gint_rho 0.47 15 0.03 9.12 + Charge_Mixing mix_rho 0.09 14 0.01 1.75 + ESolver_KS_LCAO after_scf 0.16 1 0.16 3.12 +------------------------------------------------------------------ + + + START Time : Thu Apr 17 04:51:19 2025 + FINISH Time : Thu Apr 17 04:51:24 2025 + TOTAL Time : 5 + SEE INFORMATION IN : OUT.ABACUS/ diff --git a/examples/scf/pw_Si2/Si.pbe-n-rrkjus_psl.1.0.0.UPF b/examples/scf/pw_Si2/Si.pbe-n-rrkjus_psl.1.0.0.UPF new file mode 100644 index 0000000000..b52a26c6e7 --- /dev/null +++ b/examples/scf/pw_Si2/Si.pbe-n-rrkjus_psl.1.0.0.UPF @@ -0,0 +1,13664 @@ + + + Generated using "atomic" code by A. Dal Corso v.5.1 + Author: ADC + Generation date: 10Oct2014 + Pseudopotential type: USPP + Element: Si + Functional: PBE + + Suggested minimum cutoff for wavefunctions: 44. Ry + Suggested minimum cutoff for charge density: 175. Ry + The Pseudo was generated with a Scalar-Relativistic Calculation + Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 1.9000 + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 3S 1 0 2.00 1.600 1.800 -0.794728 + 3P 2 1 2.00 1.600 1.800 -0.299965 + Generation configuration: + 3S 1 0 2.00 1.600 1.800 -0.794724 + 3S 1 0 0.00 1.600 1.800 6.000000 + 3P 2 1 2.00 1.600 1.800 -0.299964 + 3P 2 1 0.00 1.600 1.800 6.000000 + 3D 3 2 0.00 1.600 1.800 0.100000 + 3D 3 2 0.00 1.600 1.800 0.300000 + + Pseudization used: troullier-martins + + &input + title='Si', + zed=14., + rel=1, + config='[Ne] 3s2 3p2 3d-1', + iswitch=3, + dft='PBE' + / + &inputp + lpaw=.false., + pseudotype=3, + file_pseudopw='Si.pbe-n-rrkjus_psl.1.0.0.UPF', + author='ADC', + lloc=-1, + rcloc=1.9, + which_augfun='PSQ', + rmatch_augfun_nc=.true., + nlcc=.true., + new_core_ps=.true., + rcore=1.3, + tm=.true. + / +6 +3S 1 0 2.00 0.00 1.60 1.80 0.0 +3S 1 0 0.00 6.00 1.60 1.80 0.0 +3P 2 1 2.00 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1.894720594201616E-042 5.429387131613667E-043 1.531322605612855E-043 + 4.250167944487699E-044 1.160596282100533E-044 3.117475240980926E-045 8.235340425633418E-046 + 2.139073090385798E-046 + + diff --git a/examples/scf/pw_Si2/Si.upf b/examples/scf/pw_Si2/Si.upf new file mode 100644 index 0000000000..dd53d1c812 --- /dev/null +++ b/examples/scf/pw_Si2/Si.upf @@ -0,0 +1,4730 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +Si 14.00 3 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 6.00 +3 0 2.00 +3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +2 +# +# l, rc, ep, ncon, nbas, qcut +0 1.60000 -0.39736 4 9 6.40000 +1 1.71000 -0.14998 4 9 6.40000 +2 1.90000 0.05000 4 9 6.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.60000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.50000 +1 2 2.50000 +2 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.30000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 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2.5721418672E-06 2.5438662842E-06 2.5159015513E-06 +2.4882442518E-06 2.4608910065E-06 + + diff --git a/examples/scf/pw_Si2/mpi2.output b/examples/scf/pw_Si2/mpi2.output new file mode 100644 index 0000000000..eb1db4c24f --- /dev/null +++ b/examples/scf/pw_Si2/mpi2.output @@ -0,0 +1,132 @@ + + ABACUS v3.10.0 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: e84abb490 (Sat Jun 28 13:06:46 2025 +0800) + + Fri Jul 11 11:31:19 2025 + MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG) : 36 * 36 * 36 + DONE(0.186811 SEC) : SETUP UNITCELL + DONE(0.374646 SEC) : SYMMETRY + DONE(0.93546 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 2 2 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.953429 SEC) : INIT PLANEWAVE + DONE(0.963846 SEC) : LOCAL POTENTIAL + DONE(1.04618 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 1.81665 + DONE(1.11798 SEC) : INIT BASIS + ------------------------------------------- + SELF-CONSISTENT : + ------------------------------------------- + START CHARGE : atomic + DONE(1.35863 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + DS1 -2.15454659e+02 0.00000000e+00 6.9968e-02 15.50 + DS2 -2.15504108e+02 -4.94484169e-02 1.7586e-03 3.53 + DS3 -2.15505653e+02 -1.54502564e-03 2.6445e-05 5.16 + DS4 -2.15505697e+02 -4.39997755e-05 3.4105e-07 4.79 + DS5 -2.15505698e+02 -1.56027994e-06 2.7783e-08 6.05 +TIME STATISTICS +----------------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------------------------------- + total 36.44 17 2.14 100.00 + Driver reading 0.08 1 0.08 0.22 + Input_Conv Convert 0.00 1 0.00 0.00 + Driver driver_line 36.36 1 36.36 99.78 + UnitCell check_tau 0.00 1 0.00 0.00 + PW_Basis_Sup setuptransform 0.03 1 0.03 0.09 + PW_Basis_Sup distributeg 0.02 1 0.02 0.04 + mymath heapsort 0.00 174 0.00 0.00 + Charge_Mixing init_mixing 0.00 2 0.00 0.00 + Symmetry analy_sys 0.19 1 0.19 0.52 + PW_Basis_K setuptransform 0.00 1 0.00 0.01 + PW_Basis_K distributeg 0.00 1 0.00 0.00 + PW_Basis setup_struc_factor 0.00 1 0.00 0.01 + ppcell_vl init_vloc 0.00 1 0.00 0.01 + ppcell_vnl init 0.00 1 0.00 0.00 + ppcell_vnl init_vnl 0.08 1 0.08 0.23 + WF_atomic init_at_1 0.07 1 0.07 0.20 + wavefunc wfcinit 0.00 1 0.00 0.00 + Ions opt_ions 35.31 1 35.31 96.91 + ESolver_KS_PW runner 35.31 1 35.31 96.91 + ESolver_KS_PW before_scf 0.24 1 0.24 0.66 + H_Ewald_pw compute_ewald 0.04 1 0.04 0.10 + Charge set_rho_core 0.00 1 0.00 0.00 + Charge atomic_rho 0.06 2 0.03 0.15 + PW_Basis_Sup recip2real 0.22 20 0.01 0.61 + PW_Basis_Sup gathers_scatterp 0.16 20 0.01 0.45 + Potential init_pot 0.05 1 0.05 0.12 + Potential update_from_charge 0.24 6 0.04 0.65 + Potential cal_fixed_v 0.02 1 0.02 0.04 + PotLocal cal_fixed_v 0.02 1 0.02 0.04 + Potential cal_v_eff 0.22 6 0.04 0.60 + H_Hartree_pw v_hartree 0.14 6 0.02 0.39 + PW_Basis_Sup real2recip 0.28 26 0.01 0.76 + PW_Basis_Sup gatherp_scatters 0.25 26 0.01 0.68 + PotXC cal_v_eff 0.08 6 0.01 0.21 + XC_Functional v_xc 0.08 6 0.01 0.21 + Potential interpolate_vrs 0.00 6 0.00 0.00 + Symmetry rhog_symmetry 0.09 7 0.01 0.24 + Symmetry group fft grids 0.02 7 0.00 0.04 + PSIInit initialize_psi 0.05 1 0.05 0.13 + Nonlocal getvnl 0.05 56 0.00 0.13 + pp_cell_vnl getvnl 0.04 56 0.00 0.11 + Structure_Factor get_sk 0.02 72 0.00 0.05 + WF_atomic atomic_wfc 0.02 8 0.00 0.04 + ESolver_KS_PW hamilt2density_single 34.48 6 5.75 94.63 + HSolverPW solve 34.18 6 5.70 93.80 + Diago_DavSubspace diag_once 29.21 48 0.61 80.16 + Diago_DavSubspace first 8.66 48 0.18 23.75 + DavSubspace hpsi_func 23.70 222 0.11 65.03 + Operator hPsi 23.70 222 0.11 65.03 + Operator EkineticPW 0.00 222 0.00 0.01 + Operator VeffPW 22.90 222 0.10 62.84 + PW_Basis_K recip2real 14.05 2633 0.01 38.56 + PW_Basis_K gathers_scatterp 10.44 2633 0.00 28.65 + PW_Basis_K real2recip 13.65 1961 0.01 37.45 + PW_Basis_K gatherp_scatters 11.43 1961 0.01 31.36 + Operator NonlocalPW 0.79 222 0.00 2.17 + Nonlocal add_nonlocal_pp 0.04 222 0.00 0.10 + Diago_DavSubspace cal_elem 1.67 222 0.01 4.60 + Diago_DavSubspace diag_zhegvx 3.41 222 0.02 9.36 + Diago_DavSubspace cal_grad 15.78 174 0.09 43.30 + Diago_DavSubspace check_update 0.00 174 0.00 0.00 + Diago_DavSubspace last 0.04 56 0.00 0.12 + Diago_DavSubspace refresh 0.00 8 0.00 0.01 + ElecStatePW psiToRho 4.90 6 0.82 13.44 + Charge_Mixing get_drho 0.21 6 0.03 0.57 + Charge_Mixing inner_product_recip_rho 0.05 6 0.01 0.14 + Charge mix_rho 0.11 4 0.03 0.30 + Charge Broyden_mixing 0.04 4 0.01 0.12 + Charge_Mixing inner_product_recip_hartree 0.03 12 0.00 0.08 + ModuleIO write_rhog 0.01 1 0.01 0.03 + ESolver_KS_PW after_scf 0.03 1 0.03 0.09 + ModuleIO write_istate_info 0.00 1 0.00 0.00 +----------------------------------------------------------------------------- + + + START Time : Fri Jul 11 11:31:19 2025 + FINISH Time : Fri Jul 11 11:31:55 2025 + TOTAL Time : 36 + SEE INFORMATION IN : OUT.ABACUS/ diff --git a/examples/scf/pw_Si2/noblas.out b/examples/scf/pw_Si2/noblas.out new file mode 100644 index 0000000000..f1eb075bb4 --- /dev/null +++ b/examples/scf/pw_Si2/noblas.out @@ -0,0 +1,592 @@ + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:16:08 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:16:08 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:16:08 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:16:08 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:16:08 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:16:08 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:16:08 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:16:08 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:16:08 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:16:08 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:16:08 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:16:08 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:16:08 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:16:08 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:16:08 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 10:16:08 2025 + Can't find the INPUT file. + + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + + Error during readin parameters. + CHECK IN FILE : warning.log + + For detailed manual of ABACUS, please see the website + https://abacus.deepmodeling.com + For any questions, propose issues on the website + https://github.com/deepmodeling/abacus-develop/issues + --------------------------------------------------------- Can't find the INPUT file. + + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + + Error during readin parameters. + CHECK IN FILE : warning.log + + For detailed manual of ABACUS, please see the website + https://abacus.deepmodeling.com + For any questions, propose issues on the website + https://github.com/deepmodeling/abacus-develop/issues + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + +TIME STATISTICS +----------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------- + total 0.00 1 0.00 100.00 +----------------------------------------------------- + + Can't find the INPUT file. + + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + + Error during readin parameters. + CHECK IN FILE : warning.log + + For detailed manual of ABACUS, please see the website + https://abacus.deepmodeling.com + For any questions, propose issues on the website + https://github.com/deepmodeling/abacus-develop/issues + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + + !NOTICE! + --------------------------------------------------------- + +TIME STATISTICS +----------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------- + total 0.00 1 0.00 100.00 +----------------------------------------------------- + + See output information in : + +TIME STATISTICS +----------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------- + total 0.00 1 0.00 100.00 +----------------------------------------------------- + + Can't find the INPUT file. + + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + Can't find the INPUT file. + + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + + Error during readin parameters. + CHECK IN FILE : warning.log + + + Error during readin parameters. + CHECK IN FILE : warning.log + + For detailed manual of ABACUS, please see the website + https://abacus.deepmodeling.com + For any questions, propose issues on the website + For detailed manual of ABACUS, please see the website + https://abacus.deepmodeling.com + For any questions, propose issues on the website + https://github.com/deepmodeling/abacus-develop/issues + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + https://github.com/deepmodeling/abacus-develop/issues + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + +TIME STATISTICS +----------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------- + total 0.00 1 0.00 100.00 +----------------------------------------------------- + + +TIME STATISTICS +----------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------- + total 0.00 1 0.00 100.00 +----------------------------------------------------- + + Can't find the INPUT file. + + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + + Error during readin parameters. + CHECK IN FILE : warning.log + + For detailed manual of ABACUS, please see the website + https://abacus.deepmodeling.com + For any questions, propose issues on the website + https://github.com/deepmodeling/abacus-develop/issues + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + +TIME STATISTICS +----------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------- + total 0.00 1 0.00 100.00 +----------------------------------------------------- + + Can't find the INPUT file. + + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + + Error during readin parameters. + CHECK IN FILE : warning.log + Can't find the INPUT file. + + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + + Error during readin parameters. + CHECK IN FILE : warning.log + + For detailed manual of ABACUS, please see the website + https://abacus.deepmodeling.com + For any questions, propose issues on the website + https://github.com/deepmodeling/abacus-develop/issues + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + Can't find the INPUT file. + + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + + Error during readin parameters. + CHECK IN FILE : warning.log + + For detailed manual of ABACUS, please see the website + https://abacus.deepmodeling.com + For any questions, propose issues on the website + + For detailed manual of ABACUS, please see the website + https://abacus.deepmodeling.com + For any questions, propose issues on the website + https://github.com/deepmodeling/abacus-develop/issues + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + +TIME STATISTICS +----------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------- + total 0.00 1 0.00 100.00 +----------------------------------------------------- + + https://github.com/deepmodeling/abacus-develop/issues + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + +TIME STATISTICS +----------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------- + total 0.00 1 0.00 100.00 +----------------------------------------------------- + + +TIME STATISTICS +----------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------- + total 0.00 1 0.00 100.00 +----------------------------------------------------- + + Can't find the INPUT file. + + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + + Error during readin parameters. + CHECK IN FILE : warning.log + + For detailed manual of ABACUS, please see the website + https://abacus.deepmodeling.com + For any questions, propose issues on the website + https://github.com/deepmodeling/abacus-develop/issues + --------------------------------------------------------- Can't find the INPUT file. + + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + + Error during readin parameters. + CHECK IN FILE : warning.log + + For detailed manual of ABACUS, please see the website + !NOTICE! + --------------------------------------------------------- + +TIME STATISTICS +----------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------- + total 0.00 1 0.00 100.00 +----------------------------------------------------- + + + https://abacus.deepmodeling.com + For any questions, propose issues on the website + https://github.com/deepmodeling/abacus-develop/issues + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + +TIME STATISTICS +----------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------- + total 0.00 1 0.00 100.00 +----------------------------------------------------- + + See output information in : + See output information in : + See output information in : + See output information in : + See output information in : + Can't find the INPUT file. + + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + + Error during readin parameters. + CHECK IN FILE : warning.log + + For detailed manual of ABACUS, please see the website + https://abacus.deepmodeling.com + For any questions, propose issues on the website + https://github.com/deepmodeling/abacus-develop/issues + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + See output information in : + See output information in : + +TIME STATISTICS +----------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------- + total 0.00 1 0.00 100.00 +----------------------------------------------------- + + See output information in : + See output information in : + See output information in : + See output information in : + Can't find the INPUT file. + + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + + Error during readin parameters. + CHECK IN FILE : warning.log + + For detailed manual of ABACUS, please see the website + https://abacus.deepmodeling.com + For any questions, propose issues on the website + https://github.com/deepmodeling/abacus-develop/issues + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + +TIME STATISTICS +----------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------- + total 0.00 1 0.00 100.00 +----------------------------------------------------- + + See output information in : + Can't find the INPUT file. + + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + + Error during readin parameters. + CHECK IN FILE : warning.log + + For detailed manual of ABACUS, please see the website + https://abacus.deepmodeling.com + For any questions, propose issues on the website + https://github.com/deepmodeling/abacus-develop/issues + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + +TIME STATISTICS +----------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------- + total 0.00 1 0.00 100.00 +----------------------------------------------------- + + See output information in : + Can't find the INPUT file. + + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + + Error during readin parameters. + CHECK IN FILE : warning.log + + For detailed manual of ABACUS, please see the website + https://abacus.deepmodeling.com + For any questions, propose issues on the website + https://github.com/deepmodeling/abacus-develop/issues + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + +TIME STATISTICS +----------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------- + total 0.00 1 0.00 100.00 +----------------------------------------------------- + + See output information in : + Can't find the INPUT file. + + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + + Error during readin parameters. + CHECK IN FILE : warning.log + + For detailed manual of ABACUS, please see the website + https://abacus.deepmodeling.com + For any questions, propose issues on the website + https://github.com/deepmodeling/abacus-develop/issues + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + +TIME STATISTICS +----------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------- + total 0.00 1 0.00 100.00 +----------------------------------------------------- + + See output information in : diff --git a/examples/scf/pw_Si2/scf.out b/examples/scf/pw_Si2/scf.out new file mode 100644 index 0000000000..51f09aa234 --- /dev/null +++ b/examples/scf/pw_Si2/scf.out @@ -0,0 +1,132 @@ + + ABACUS v3.10.0 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: e84abb490 (Sat Jun 28 13:06:46 2025 +0800) + + Wed Aug 27 23:35:53 2025 + MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG) : 36 * 36 * 36 + DONE(0.0345385 SEC) : SETUP UNITCELL + DONE(0.0652578 SEC) : SYMMETRY + DONE(0.148101 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 16 16 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.149666 SEC) : INIT PLANEWAVE + DONE(0.150991 SEC) : LOCAL POTENTIAL + DONE(0.16281 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 0.242676 + DONE(0.174494 SEC) : INIT BASIS + ------------------------------------------- + SELF-CONSISTENT : + ------------------------------------------- + START CHARGE : atomic + DONE(0.18297 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + DS1 -2.15454671e+02 0.00000000e+00 6.9970e-02 0.21 + DS2 -2.15504085e+02 -4.94141129e-02 1.7569e-03 0.06 + DS3 -2.15505652e+02 -1.56744926e-03 2.6829e-05 0.09 + DS4 -2.15505697e+02 -4.44221733e-05 3.7189e-07 0.09 + DS5 -2.15505698e+02 -1.69614061e-06 3.1193e-08 0.10 +TIME STATISTICS +----------------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------------------------------- + total 0.75 17 0.04 100.00 + Driver reading 0.02 1 0.02 2.42 + Input_Conv Convert 0.00 1 0.00 0.14 + Driver driver_line 0.73 1 0.73 97.55 + UnitCell check_tau 0.00 1 0.00 0.00 + PW_Basis_Sup setuptransform 0.01 1 0.01 1.08 + PW_Basis_Sup distributeg 0.00 1 0.00 0.13 + mymath heapsort 0.00 174 0.00 0.04 + Charge_Mixing init_mixing 0.00 2 0.00 0.00 + Symmetry analy_sys 0.03 1 0.03 4.11 + PW_Basis_K setuptransform 0.00 1 0.00 0.16 + PW_Basis_K distributeg 0.00 1 0.00 0.04 + PW_Basis setup_struc_factor 0.00 1 0.00 0.02 + ppcell_vl init_vloc 0.00 1 0.00 0.13 + ppcell_vnl init 0.00 1 0.00 0.02 + ppcell_vnl init_vnl 0.01 1 0.01 1.56 + WF_atomic init_at_1 0.01 1 0.01 1.56 + wavefunc wfcinit 0.00 1 0.00 0.00 + Ions opt_ions 0.57 1 0.57 76.49 + ESolver_KS_PW runner 0.57 1 0.57 76.49 + ESolver_KS_PW before_scf 0.01 1 0.01 1.13 + H_Ewald_pw compute_ewald 0.00 1 0.00 0.04 + Charge set_rho_core 0.00 1 0.00 0.00 + Charge atomic_rho 0.00 2 0.00 0.43 + PW_Basis_Sup recip2real 0.00 20 0.00 0.48 + PW_Basis_Sup gathers_scatterp 0.00 20 0.00 0.25 + Potential init_pot 0.00 1 0.00 0.11 + Potential update_from_charge 0.00 6 0.00 0.45 + Potential cal_fixed_v 0.00 1 0.00 0.03 + PotLocal cal_fixed_v 0.00 1 0.00 0.03 + Potential cal_v_eff 0.00 6 0.00 0.41 + H_Hartree_pw v_hartree 0.00 6 0.00 0.24 + PW_Basis_Sup real2recip 0.00 26 0.00 0.43 + PW_Basis_Sup gatherp_scatters 0.00 26 0.00 0.15 + PotXC cal_v_eff 0.00 6 0.00 0.17 + XC_Functional v_xc 0.00 6 0.00 0.17 + Potential interpolate_vrs 0.00 6 0.00 0.00 + Symmetry rhog_symmetry 0.02 7 0.00 2.44 + Symmetry group fft grids 0.00 7 0.00 0.55 + PSIInit initialize_psi 0.00 1 0.00 0.18 + Nonlocal getvnl 0.00 56 0.00 0.38 + pp_cell_vnl getvnl 0.00 56 0.00 0.38 + Structure_Factor get_sk 0.00 72 0.00 0.09 + WF_atomic atomic_wfc 0.00 8 0.00 0.05 + ESolver_KS_PW hamilt2density_single 0.55 6 0.09 73.91 + HSolverPW solve 0.53 6 0.09 71.08 + Diago_DavSubspace diag_once 0.47 48 0.01 63.45 + Diago_DavSubspace first 0.13 48 0.00 17.46 + DavSubspace hpsi_func 0.34 217 0.00 45.53 + Operator hPsi 0.34 217 0.00 45.51 + Operator EkineticPW 0.00 217 0.00 0.08 + Operator VeffPW 0.33 217 0.00 44.49 + PW_Basis_K recip2real 0.22 2631 0.00 28.92 + PW_Basis_K gathers_scatterp 0.08 2631 0.00 11.25 + PW_Basis_K real2recip 0.16 1959 0.00 21.30 + PW_Basis_K gatherp_scatters 0.06 1959 0.00 7.75 + Operator NonlocalPW 0.01 217 0.00 0.90 + Nonlocal add_nonlocal_pp 0.00 217 0.00 0.28 + Diago_DavSubspace cal_elem 0.02 217 0.00 2.61 + Diago_DavSubspace diag_zhegvx 0.09 217 0.00 12.56 + Diago_DavSubspace cal_grad 0.24 169 0.00 31.94 + Diago_DavSubspace check_update 0.00 169 0.00 0.01 + Diago_DavSubspace last 0.00 56 0.00 0.30 + Diago_DavSubspace refresh 0.00 8 0.00 0.08 + ElecStatePW psiToRho 0.05 6 0.01 7.03 + Charge_Mixing get_drho 0.00 6 0.00 0.21 + Charge_Mixing inner_product_recip_rho 0.00 6 0.00 0.01 + Charge mix_rho 0.00 4 0.00 0.13 + Charge Broyden_mixing 0.00 4 0.00 0.04 + Charge_Mixing inner_product_recip_hartree 0.00 12 0.00 0.02 + ModuleIO write_rhog 0.00 1 0.00 0.41 + ESolver_KS_PW after_scf 0.00 1 0.00 0.22 + ModuleIO write_istate_info 0.00 1 0.00 0.06 +----------------------------------------------------------------------------- + + + START Time : Wed Aug 27 23:35:53 2025 + FINISH Time : Wed Aug 27 23:35:54 2025 + TOTAL Time : 1 + SEE INFORMATION IN : OUT.ABACUS/ diff --git a/examples/scf/pw_Si2/scf.output b/examples/scf/pw_Si2/scf.output new file mode 100644 index 0000000000..c0ada2113f --- /dev/null +++ b/examples/scf/pw_Si2/scf.output @@ -0,0 +1 @@ +OMP_NUM_THREADS=1 mpirun -np 2 abacus diff --git a/examples/stress/pw_Si2/scf.output b/examples/stress/pw_Si2/scf.output new file mode 100644 index 0000000000..2d1919c0c3 --- /dev/null +++ b/examples/stress/pw_Si2/scf.output @@ -0,0 +1,300 @@ + + ABACUS v3.8.1 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 5dece2d32 (Tue Oct 22 20:06:12 2024 +0800) + + Wed Oct 23 07:18:41 2024 + MAKE THE DIR : OUT.ABACUS/ + + ABACUS v3.8.1 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 5dece2d32 (Tue Oct 22 20:06:12 2024 +0800) + + Wed Oct 23 07:18:41 2024 + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG) : 36 * 36 * 36 + DONE(0.0241075 SEC) : SETUP UNITCELL + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG) : 36 * 36 * 36 + DONE(0.0207954 SEC) : SETUP UNITCELL + DONE(0.0759139 SEC) : SYMMETRY + DONE(0.0718911 SEC) : SYMMETRY + DONE(0.152814 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS + 1 10 1 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.155522 SEC) : INIT PLANEWAVE + DONE(0.148164 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS + 1 10 1 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Si 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.150896 SEC) : INIT PLANEWAVE + DONE(0.162219 SEC) : LOCAL POTENTIAL + DONE(0.157317 SEC) : LOCAL POTENTIAL + DONE(0.187015 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.33252 + DONE(0.187094 SEC) : INIT BASIS + ------------------------------------------- + SELF-CONSISTENT : + ------------------------------------------- + START CHARGE : atomic + DONE(0.181855 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.33252 + DONE(0.181921 SEC) : INIT BASIS + ------------------------------------------- + SELF-CONSISTENT : + ------------------------------------------- + START CHARGE : atomic + DONE(0.217605 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. + DONE(0.211651 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.11839512e+02 0.00000000e+00 9.1876e-03 0.63 + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -2.11839512e+02 0.00000000e+00 9.1876e-03 0.64 + CG2 -2.11843435e+02 -3.92350758e-03 4.0551e-04 0.16 + CG2 -2.11843435e+02 -3.92350758e-03 4.0551e-04 0.16 + CG3 -2.11844401e+02 -9.66100843e-04 5.6413e-06 0.20 + CG3 -2.11844401e+02 -9.66100843e-04 5.6413e-06 0.21 + CG4 -2.11844432e+02 -3.04953473e-05 8.5303e-07 0.23 + CG4 -2.11844432e+02 -3.04953473e-05 8.5303e-07 0.23 + CG5 -2.11844435e+02 -2.98175230e-06 4.2435e-08 0.19 + CG5 -2.11844435e+02 -2.98175230e-06 4.2435e-08 0.19 + CG6 -2.11844435e+02 -1.46908633e-07 8.1534e-10 0.21 + >> Leave SCF iteration. + * * * * * * + CG6 -2.11844435e+02 -1.46908633e-07 8.1534e-10 0.21 + >> Leave SCF iteration. + * * * * * * +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -160.2744920250 -0.0000000000 -0.0000000000 + -0.0000000000 -160.2744920250 0.0000000000 + -0.0000000000 0.0000000000 -160.2744920250 +---------------------------------------------------------------- + TOTAL-PRESSURE: -160.274492 KBAR + +TIME STATISTICS +----------------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------------------------------- + total 1.92 17 0.11 100.00 + Driver reading 0.01 1 0.01 0.38 + Input_Conv Convert 0.00 1 0.00 0.02 + Driver driver_line 1.92 1 1.92 99.61 + UnitCell check_tau 0.00 1 0.00 0.00 + PW_Basis_Sup setuptransform 0.00 1 0.00 0.16 + PW_Basis_Sup distributeg 0.00 1 0.00 0.02 + mymath heapsort 0.00 151 0.00 0.10 + Symmetry analy_sys 0.05 1 0.05 2.66 + PW_Basis_K setuptransform 0.00 1 0.00 0.07 + PW_Basis_K distributeg 0.00 1 0.00 0.01 + PW_Basis setup_struc_factor 0.00 1 0.00 0.06 + ppcell_vnl init 0.00 1 0.00 0.05 + ppcell_vl init_vloc 0.00 1 0.00 0.10 + ppcell_vnl init_vnl 0.02 1 0.02 1.27 + WF_atomic init_at_1 0.00 1 0.00 0.00 + wavefunc wfcinit 0.00 1 0.00 0.00 + Ions opt_ions 1.74 1 1.74 90.47 + ESolver_KS_PW runner 1.66 1 1.66 86.55 + ESolver_KS_PW before_scf 0.03 1 0.03 1.54 + H_Ewald_pw compute_ewald 0.00 1 0.00 0.02 + Charge set_rho_core 0.00 1 0.00 0.00 + Charge atomic_rho 0.01 2 0.00 0.37 + PW_Basis_Sup recip2real 0.02 54 0.00 1.16 + PW_Basis_Sup gathers_scatterp 0.00 54 0.00 0.23 + Potential init_pot 0.02 1 0.02 1.08 + Potential update_from_charge 0.13 7 0.02 6.82 + Potential cal_fixed_v 0.00 1 0.00 0.04 + PotLocal cal_fixed_v 0.00 1 0.00 0.04 + Potential cal_v_eff 0.13 7 0.02 6.76 + H_Hartree_pw v_hartree 0.01 7 0.00 0.53 + PW_Basis_Sup real2recip 0.02 69 0.00 1.10 + PW_Basis_Sup gatherp_scatters 0.00 69 0.00 0.13 + PotXC cal_v_eff 0.12 7 0.02 6.20 + XC_Functional v_xc 0.12 7 0.02 6.18 + Potential interpolate_vrs 0.00 7 0.00 0.02 + Symmetry rhog_symmetry 0.02 8 0.00 1.30 + Symmetry group fft grids 0.00 8 0.00 0.24 + Charge_Mixing init_mixing 0.00 1 0.00 0.00 + ESolver_KS_PW hamilt2density 1.50 7 0.21 78.13 + HSolverPW solve 1.47 7 0.21 76.50 + Nonlocal getvnl 0.04 70 0.00 2.15 + pp_cell_vnl getvnl 0.04 70 0.00 2.15 + Structure_Factor get_sk 0.01 80 0.00 0.40 + DiagoIterAssist diagH_subspace 0.20 60 0.00 10.56 + Operator hPsi 1.15 2288 0.00 60.02 + Operator EkineticPW 0.01 2288 0.00 0.70 + Operator VeffPW 1.02 2288 0.00 52.85 + PW_Basis_K recip2real 0.59 3268 0.00 30.68 + PW_Basis_K gathers_scatterp 0.13 3268 0.00 6.70 + PW_Basis_K real2recip 0.41 2708 0.00 21.30 + PW_Basis_K gatherp_scatters 0.03 2708 0.00 1.50 + Operator NonlocalPW 0.12 2288 0.00 6.38 + Nonlocal add_nonlocal_pp 0.05 2288 0.00 2.67 + DiagoIterAssist diagH_LAPACK 0.00 60 0.00 0.13 + DiagoCG diag_once 1.09 70 0.02 56.55 + DiagoCG_New spsi_func 0.01 4456 0.00 0.65 + DiagoCG_New hpsi_func 0.97 2228 0.00 50.51 + ElecStatePW psiToRho 0.12 7 0.02 6.07 + Charge_Mixing get_drho 0.01 7 0.00 0.26 + Charge_Mixing inner_product_recip_rho 0.00 7 0.00 0.02 + Charge mix_rho 0.01 5 0.00 0.39 + Charge Broyden_mixing 0.00 5 0.00 0.13 + Charge_Mixing inner_product_recip_hartree 0.00 20 0.00 0.06 + ESolver_KS_PW after_scf 0.01 1 0.01 0.31 + ModuleIO write_rhog 0.00 1 0.00 0.12 + Stress_PW cal_stress 0.08 1 0.08 3.92 + Stress_Func stress_kin 0.00 1 0.00 0.13 + Stress_Func stress_har 0.00 1 0.00 0.04 + Stress_Func stress_ewa 0.00 1 0.00 0.08 + Stress_Func stress_gga 0.01 1 0.01 0.53 + Stress_Func stress_loc 0.00 1 0.00 0.25 + Stress_Func stress_cc 0.00 1 0.00 0.00 + Stress_Func stress_nl 0.06 1 0.06 2.89 + FS_Nonlocal_tools cal_becp 0.01 10 0.00 0.29 + FS_Nonlocal_tools cal_dbecp_s 0.05 60 0.00 2.58 + ModuleIO write_istate_info 0.00 1 0.00 0.02 +----------------------------------------------------------------------------- + + + START Time : Wed Oct 23 07:18:41 2024 + FINISH Time : Wed Oct 23 07:18:43 2024 + TOTAL Time : 2 + SEE INFORMATION IN : OUT.ABACUS/ +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -160.2744920250 -0.0000000000 -0.0000000000 + -0.0000000000 -160.2744920250 0.0000000000 + -0.0000000000 0.0000000000 -160.2744920250 +---------------------------------------------------------------- + TOTAL-PRESSURE: -160.274492 KBAR + +TIME STATISTICS +----------------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------------------------------- + total 1.96 17 0.12 100.00 + Driver reading 0.01 1 0.01 0.50 + Input_Conv Convert 0.00 1 0.00 0.02 + Driver driver_line 1.95 1 1.95 99.49 + UnitCell check_tau 0.00 1 0.00 0.00 + PW_Basis_Sup setuptransform 0.00 1 0.00 0.21 + PW_Basis_Sup distributeg 0.00 1 0.00 0.02 + mymath heapsort 0.00 151 0.00 0.11 + Symmetry analy_sys 0.05 1 0.05 2.65 + PW_Basis_K setuptransform 0.00 1 0.00 0.07 + PW_Basis_K distributeg 0.00 1 0.00 0.01 + PW_Basis setup_struc_factor 0.00 1 0.00 0.06 + ppcell_vnl init 0.00 1 0.00 0.05 + ppcell_vl init_vloc 0.00 1 0.00 0.11 + ppcell_vnl init_vnl 0.02 1 0.02 1.27 + WF_atomic init_at_1 0.00 1 0.00 0.00 + wavefunc wfcinit 0.00 1 0.00 0.00 + Ions opt_ions 1.77 1 1.77 90.36 + ESolver_KS_PW runner 1.69 1 1.69 86.46 + ESolver_KS_PW before_scf 0.03 1 0.03 1.56 + H_Ewald_pw compute_ewald 0.00 1 0.00 0.02 + Charge set_rho_core 0.00 1 0.00 0.00 + Charge atomic_rho 0.01 2 0.00 0.37 + PW_Basis_Sup recip2real 0.02 54 0.00 1.18 + PW_Basis_Sup gathers_scatterp 0.00 54 0.00 0.23 + Potential init_pot 0.02 1 0.02 1.09 + Potential update_from_charge 0.13 7 0.02 6.90 + Potential cal_fixed_v 0.00 1 0.00 0.04 + PotLocal cal_fixed_v 0.00 1 0.00 0.03 + Potential cal_v_eff 0.13 7 0.02 6.84 + H_Hartree_pw v_hartree 0.01 7 0.00 0.53 + PW_Basis_Sup real2recip 0.02 69 0.00 1.12 + PW_Basis_Sup gatherp_scatters 0.00 69 0.00 0.14 + PotXC cal_v_eff 0.12 7 0.02 6.27 + XC_Functional v_xc 0.12 7 0.02 6.25 + Potential interpolate_vrs 0.00 7 0.00 0.02 + Symmetry rhog_symmetry 0.02 8 0.00 1.26 + Symmetry group fft grids 0.00 8 0.00 0.23 + Charge_Mixing init_mixing 0.00 1 0.00 0.00 + ESolver_KS_PW hamilt2density 1.52 7 0.22 77.97 + HSolverPW solve 1.49 7 0.21 76.36 + Nonlocal getvnl 0.04 70 0.00 2.14 + pp_cell_vnl getvnl 0.04 70 0.00 2.14 + Structure_Factor get_sk 0.01 80 0.00 0.40 + DiagoIterAssist diagH_subspace 0.20 60 0.00 10.45 + Operator hPsi 1.17 2288 0.00 59.99 + Operator EkineticPW 0.01 2288 0.00 0.70 + Operator VeffPW 1.03 2288 0.00 52.79 + PW_Basis_K recip2real 0.60 3268 0.00 30.55 + PW_Basis_K gathers_scatterp 0.13 3268 0.00 6.67 + PW_Basis_K real2recip 0.41 2708 0.00 21.22 + PW_Basis_K gatherp_scatters 0.03 2708 0.00 1.49 + Operator NonlocalPW 0.13 2288 0.00 6.42 + Nonlocal add_nonlocal_pp 0.05 2288 0.00 2.75 + DiagoIterAssist diagH_LAPACK 0.00 60 0.00 0.13 + DiagoCG diag_once 1.11 70 0.02 56.56 + DiagoCG_New spsi_func 0.01 4456 0.00 0.66 + DiagoCG_New hpsi_func 0.99 2228 0.00 50.57 + ElecStatePW psiToRho 0.12 7 0.02 6.03 + Charge_Mixing get_drho 0.01 7 0.00 0.26 + Charge_Mixing inner_product_recip_rho 0.00 7 0.00 0.02 + Charge mix_rho 0.01 5 0.00 0.39 + Charge Broyden_mixing 0.00 5 0.00 0.13 + Charge_Mixing inner_product_recip_hartree 0.00 20 0.00 0.06 + ESolver_KS_PW after_scf 0.01 1 0.01 0.32 + ModuleIO write_rhog 0.00 1 0.00 0.13 + Stress_PW cal_stress 0.08 1 0.08 3.90 + Stress_Func stress_kin 0.00 1 0.00 0.12 + Stress_Func stress_har 0.00 1 0.00 0.03 + Stress_Func stress_ewa 0.00 1 0.00 0.08 + Stress_Func stress_gga 0.01 1 0.01 0.49 + Stress_Func stress_loc 0.00 1 0.00 0.24 + Stress_Func stress_cc 0.00 1 0.00 0.00 + Stress_Func stress_nl 0.06 1 0.06 2.93 + FS_Nonlocal_tools cal_becp 0.01 10 0.00 0.33 + FS_Nonlocal_tools cal_dbecp_s 0.05 60 0.00 2.60 + ModuleIO write_istate_info 0.00 1 0.00 0.02 +----------------------------------------------------------------------------- + + + START Time : Wed Oct 23 07:18:41 2024 + FINISH Time : Wed Oct 23 07:18:43 2024 + TOTAL Time : 2 + SEE INFORMATION IN : OUT.ABACUS/ diff --git a/examples/wfc/pw_scf_Al/output b/examples/wfc/pw_scf_Al/output new file mode 100644 index 0000000000..5227d1f48d --- /dev/null +++ b/examples/wfc/pw_scf_Al/output @@ -0,0 +1,49 @@ + + ABACUS v3.9.0.2 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: ce45c3fee (Wed Apr 2 18:47:50 2025 +0800) + + Tue Apr 8 23:08:32 2025 + MAKE THE DIR : OUT.ABACUS/ +latvec.det=33.4018 +lat0=1.88972 + RUNNING WITH DEVICE : GPU / NVIDIA GeForce RTX 3090 + UNIFORM GRID DIM : 32 * 32 * 32 + UNIFORM GRID DIM(BIG) : 32 * 32 * 32 + DONE(0.284668 SEC) : SETUP UNITCELL + DONE(0.286882 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 36 2 2 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Al 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.296343 SEC) : INIT PLANEWAVE + DONE(0.303721 SEC) : LOCAL POTENTIAL + DONE(0.325412 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 6.427 + DONE(0.390341 SEC) : INIT BASIS + ------------------------------------------- + SELF-CONSISTENT : + ------------------------------------------- + START CHARGE : atomic + DONE(0.630559 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -1.25883960e+02 0.00000000e+00 1.0117e-02 3.29 + CG2 -1.25883532e+02 4.28342970e-04 6.4495e-04 0.62 + CG3 -1.25884530e+02 -9.98153707e-04 2.8201e-06 0.97 + CG4 -1.25884589e+02 -5.88173378e-05 3.1917e-07 1.60 + CG5 -1.25884589e+02 -1.94728575e-07 1.5600e-09 0.75 diff --git a/python/pyabacus/CONTRIBUTING.md b/python/pyabacus/CONTRIBUTING.md index c55150bfc8..acac6d9827 100644 --- a/python/pyabacus/CONTRIBUTING.md +++ b/python/pyabacus/CONTRIBUTING.md @@ -189,7 +189,7 @@ list(APPEND _diago ${HSOLVER_PATH}/diago_david.cpp ${HSOLVER_PATH}/diag_const_nums.cpp ${HSOLVER_PATH}/diago_iter_assist.cpp - ${HSOLVER_PATH}/kernels/dngvd_op.cpp + ${HSOLVER_PATH}/kernels/hegvd_op.cpp ${HSOLVER_PATH}/kernels/bpcg_kernel_op.cpp ${BASE_PATH}/kernels/math_kernel_op.cpp ${BASE_PATH}/kernels/math_kernel_op_vec.cpp diff --git a/python/pyabacus/src/hsolver/py_diago_cg.hpp b/python/pyabacus/src/hsolver/py_diago_cg.hpp index 63a6cccc82..9ee270f0c5 100644 --- a/python/pyabacus/src/hsolver/py_diago_cg.hpp +++ b/python/pyabacus/src/hsolver/py_diago_cg.hpp @@ -145,7 +145,7 @@ class PyDiagoCG std::copy(hpsi_ptr, hpsi_ptr + nvec * ld_psi, hpsi_out.data>()); }; - auto subspace_func = [] (const ct::Tensor& psi_in, ct::Tensor& psi_out) { /*do nothing*/ }; + auto subspace_func = [] (const ct::Tensor& psi_in, ct::Tensor& psi_out, const bool assume_S_orthogonal) { /*do nothing*/ }; auto spsi_func = [this] (const ct::Tensor& psi_in, ct::Tensor& spsi_out) { const auto ndim = psi_in.shape().ndim(); diff --git a/source/source_hsolver/diago_cg.cpp b/source/source_hsolver/diago_cg.cpp index 0c8f5b81e7..d7bdbdc7a1 100644 --- a/source/source_hsolver/diago_cg.cpp +++ b/source/source_hsolver/diago_cg.cpp @@ -28,7 +28,7 @@ template DiagoCG::DiagoCG(const std::string& basis_type, const std::string& calculation, const bool& need_subspace, - const Func& subspace_func, + const SubspaceFunc& subspace_func, const Real& pw_diag_thr, const int& pw_diag_nmax, const int& nproc_in_pool) @@ -54,7 +54,7 @@ DiagoCG::~DiagoCG() } template -void DiagoCG::diag_mock(const ct::Tensor& prec_in, +void DiagoCG::diag_once(const ct::Tensor& prec_in, ct::Tensor& psi, ct::Tensor& eigen, const std::vector& ethr_band) @@ -569,7 +569,7 @@ bool DiagoCG::test_exit_cond(const int& ntry, const int& notconv) con // In non-self consistent calculation, do until totally converged. const bool f2 = !scf && notconv > 0; // if self consistent calculation, if not converged > 5, - // using diagH_subspace and cg method again. ntry++ + // using diag_subspace and cg method again. ntry++ const bool f3 = scf && notconv > 5; return f1 && (f2 || f3); } @@ -592,16 +592,28 @@ void DiagoCG::diag(const Func& hpsi_func, ct::Tensor psi_temp = psi.slice({0, 0}, {int(psi.shape().dim_size(0)), int(prec.shape().dim_size(0))}); do { - if (need_subspace_ || ntry > 0) + // subspace diagonalization to get a better starting guess + // for cg diagonalization, restart from current psi approximation + // Note: if not the first try, then psi is already S-orthogonalized by CG iterations! + // Otherwise, if the first try, then psi is not assumed to be S-orthogonalized + if (ntry > 0) { ct::TensorMap psi_map = ct::TensorMap(psi.data(), psi_temp); - this->subspace_func_(psi_temp, psi_map); + const bool assume_S_orthogonal = true; + this->subspace_func_(psi_temp, psi_map, assume_S_orthogonal); + psi_temp.sync(psi_map); + } + else if (need_subspace_) + { + ct::TensorMap psi_map = ct::TensorMap(psi.data(), psi_temp); + const bool assume_S_orthogonal = false; + this->subspace_func_(psi_temp, psi_map, assume_S_orthogonal); psi_temp.sync(psi_map); } ++ntry; avg_iter_ += 1.0; - this->diag_mock(prec, psi_temp, eigen, ethr_band); + this->diag_once(prec, psi_temp, eigen, ethr_band); } while (this->test_exit_cond(ntry, this->notconv_)); if (this->notconv_ > std::max(5, this->n_band_ / 4)) diff --git a/source/source_hsolver/diago_cg.h b/source/source_hsolver/diago_cg.h index 482f2bba04..330aa92dc5 100644 --- a/source/source_hsolver/diago_cg.h +++ b/source/source_hsolver/diago_cg.h @@ -22,6 +22,7 @@ class DiagoCG final using ct_Device = typename ct::PsiToContainer::type; public: using Func = std::function; + using SubspaceFunc = std::function; // Constructor need: // 1. temporary mock of Hamiltonian "Hamilt_PW" // 2. precondition pointer should point to place of precondition array. @@ -30,7 +31,7 @@ class DiagoCG final const std::string& basis_type, const std::string& calculation, const bool& need_subspace, - const Func& subspace_func, + const SubspaceFunc& subspace_func, const Real& pw_diag_thr, const int& pw_diag_nmax, const int& nproc_in_pool); @@ -76,7 +77,7 @@ class DiagoCG final /// A function object that performs the sPsi calculation. std::function spsi_func_ = nullptr; /// A function object that performs the subspace calculation. - std::function subspace_func_ = nullptr; + SubspaceFunc subspace_func_ = nullptr; void calc_grad( const ct::Tensor& prec, @@ -119,7 +120,7 @@ class DiagoCG final void schmit_orth(const int& m, const ct::Tensor& psi, const ct::Tensor& sphi, ct::Tensor& phi_m); // used in diag() for template replace Hamilt with Hamilt_PW - void diag_mock(const ct::Tensor& prec, + void diag_once(const ct::Tensor& prec, ct::Tensor& psi, ct::Tensor& eigen, const std::vector& ethr_band); diff --git a/source/source_hsolver/diago_dav_subspace.cpp b/source/source_hsolver/diago_dav_subspace.cpp index 384b1e765a..f28fe56512 100644 --- a/source/source_hsolver/diago_dav_subspace.cpp +++ b/source/source_hsolver/diago_dav_subspace.cpp @@ -1,7 +1,6 @@ #include "diago_dav_subspace.h" #include "diago_iter_assist.h" -#include "source_base/memory.h" #include "source_base/module_device/device.h" #include "source_base/timer.h" #include "source_hsolver/kernels/hegvd_op.h" @@ -76,7 +75,7 @@ Diago_DavSubspace::Diago_DavSubspace(const std::vector& precond { resmem_real_op()(this->d_precondition, nbasis_in); // syncmem_var_h2d_op()(this->ctx, this->cpu_ctx, this->d_precondition, this->precondition.data(), nbasis_in); - base_device::memory::resize_memory_op()(this->d_scc, this->nbase_x * this->nbase_x); + resmem_complex_op()(this->d_scc, this->nbase_x * this->nbase_x); resmem_real_op()(this->d_eigenvalue, this->nbase_x); } #endif @@ -370,7 +369,6 @@ void Diago_DavSubspace::cal_grad(const HPsiFunc& hpsi_func, { Real* psi_norm = nullptr; resmem_real_op()(psi_norm, notconv); - using setmem_real_op = base_device::memory::set_memory_op; setmem_real_op()(psi_norm, 0.0, notconv); normalize_op()(this->dim, @@ -541,8 +539,9 @@ void Diago_DavSubspace::diag_zhegvx(const int& nbase, #if defined(__CUDA) || defined(__ROCM) if (this->diag_comm.rank == 0) { - base_device::memory::synchronize_memory_op()(this->d_scc, scc, nbase * this->nbase_x); + syncmem_complex_op()(this->d_scc, scc, nbase * this->nbase_x); hegvd_op()(this->ctx, nbase, this->nbase_x, this->hcc, this->d_scc, this->d_eigenvalue, this->vcc); + syncmem_var_d2h_op()((*eigenvalue_iter).data(), this->d_eigenvalue, this->nbase_x); } #endif diff --git a/source/source_hsolver/diago_dav_subspace.h b/source/source_hsolver/diago_dav_subspace.h index a8749a179f..1a194495d1 100644 --- a/source/source_hsolver/diago_dav_subspace.h +++ b/source/source_hsolver/diago_dav_subspace.h @@ -58,7 +58,7 @@ class Diago_DavSubspace /// maximal iteration number const int iter_nmax; - /// is diagH_subspace needed? + /// is diag_subspace needed? const bool is_subspace; /// the first dimension of the matrix to be diagonalized diff --git a/source/source_hsolver/diago_iter_assist.cpp b/source/source_hsolver/diago_iter_assist.cpp index 957cd0cbf4..6e33c09425 100644 --- a/source/source_hsolver/diago_iter_assist.cpp +++ b/source/source_hsolver/diago_iter_assist.cpp @@ -18,21 +18,23 @@ namespace hsolver // Produces on output n_band eigenvectors (n_band <= nstart) in evc. //---------------------------------------------------------------------- template -void DiagoIterAssist::diagH_subspace(const hamilt::Hamilt* const pHamilt, // hamiltonian operator carrier +void DiagoIterAssist::diag_subspace(const hamilt::Hamilt* const pHamilt, // hamiltonian operator carrier const psi::Psi& psi, // [in] wavefunction - psi::Psi& evc, // [out] wavefunction + psi::Psi& evc, // [out] wavefunction, eigenvectors Real* en, // [out] eigenvalues - int n_band // [in] number of bands to be calculated, also number of rows + int n_band, // [in] number of bands to be calculated, also number of rows // of evc, if set to 0, n_band = nstart, default 0 + const bool S_orth // [in] if true, psi is assumed to be already S-orthogonalized ) { - ModuleBase::TITLE("DiagoAssist", "diag_subspace"); - ModuleBase::timer::tick("DiagoAssist", "diag_subspace"); + ModuleBase::TITLE("DiagoIterAssist", "diag_subspace"); + ModuleBase::timer::tick("DiagoIterAssist", "diag_subspace"); // two case: // 1. pw base: nstart = n_band, psi(nbands * npwx) // 2. lcao_in_pw base: nstart >= n_band, psi(NLOCAL * npwx) const int nstart = psi.get_nbands(); + // n_band = 0 means default, set n_band = nstart if (n_band == 0) { n_band = nstart; @@ -40,17 +42,26 @@ void DiagoIterAssist::diagH_subspace(const hamilt::Hamilt* assert(n_band <= nstart); T *hcc = nullptr, *scc = nullptr, *vcc = nullptr; + // hcc is projected hamiltonian matrix resmem_complex_op()(hcc, nstart * nstart, "DiagSub::hcc"); - resmem_complex_op()(scc, nstart * nstart, "DiagSub::scc"); - resmem_complex_op()(vcc, nstart * nstart, "DiagSub::vcc"); setmem_complex_op()(hcc, 0, nstart * nstart); - setmem_complex_op()(scc, 0, nstart * nstart); + + // scc is overlap matrix, only needed when psi is not orthogonal + if(!S_orth){ + resmem_complex_op()(scc, nstart * nstart, "DiagSub::scc"); + setmem_complex_op()(scc, 0, nstart * nstart); + } + + // vcc is eigenvector matrix of the reduced generalized eigenvalue problem + resmem_complex_op()(vcc, nstart * nstart, "DiagSub::vcc"); setmem_complex_op()(vcc, 0, nstart * nstart); + // dmin is the active number of plane waves or atomic orbitals + // dmax is the leading dimension of psi const int dmin = psi.get_current_ngk(); const int dmax = psi.get_nbasis(); - T* temp = nullptr; + T *temp = nullptr; /// temporary array for calculation of evc bool in_place = false; ///< if temp and evc share the same memory if (psi.get_pointer() != evc.get_pointer() && psi.get_nbands() == evc.get_nbands()) { // use memory of evc as temp @@ -65,10 +76,10 @@ void DiagoIterAssist::diagH_subspace(const hamilt::Hamilt* { // code block to calculate hcc and scc setmem_complex_op()(temp, 0, nstart * dmax); - T* hphi = temp; + T *hpsi = temp; // do hPsi for all bands psi::Range all_bands_range(1, psi.get_current_k(), 0, nstart - 1); - hpsi_info hpsi_in(&psi, all_bands_range, hphi); + hpsi_info hpsi_in(&psi, all_bands_range, hpsi); pHamilt->ops->hPsi(hpsi_in); ModuleBase::gemm_op()('C', @@ -79,40 +90,50 @@ void DiagoIterAssist::diagH_subspace(const hamilt::Hamilt* &one, psi.get_pointer(), dmax, - hphi, + hpsi, dmax, &zero, hcc, nstart); - T* sphi = temp; - // do sPsi for all bands - pHamilt->sPsi(psi.get_pointer(), sphi, dmax, dmin, nstart); - - ModuleBase::gemm_op()('C', - 'N', - nstart, - nstart, - dmin, - &one, - psi.get_pointer(), - dmax, - sphi, - dmax, - &zero, - scc, - nstart); + if(!S_orth){ + // Only calculate S_sub if not orthogonal + T *spsi = temp; + // do sPsi for all bands + pHamilt->sPsi(psi.get_pointer(), spsi, dmax, dmin, nstart); + + ModuleBase::gemm_op()('C', + 'N', + nstart, + nstart, + dmin, + &one, + psi.get_pointer(), + dmax, + spsi, + dmax, + &zero, + scc, + nstart); + } } if (GlobalV::NPROC_IN_POOL > 1) { Parallel_Reduce::reduce_pool(hcc, nstart * nstart); - Parallel_Reduce::reduce_pool(scc, nstart * nstart); + if(!S_orth){ + Parallel_Reduce::reduce_pool(scc, nstart * nstart); + } } - // after generation of H and S matrix, diag them - DiagoIterAssist::diagH_LAPACK(nstart, n_band, hcc, scc, nstart, en, vcc); - + // after generation of H and (optionally) S matrix, diag them + if (S_orth) { + // Solve standard eigenproblem: H_sub * y = lambda * y + DiagoIterAssist::diag_heevx(nstart, n_band, hcc, nstart, en, vcc); + } else { + // Solve generalized eigenproblem: H_sub * y = lambda * S_sub * y + DiagoIterAssist::diag_hegvd(nstart, n_band, hcc, scc, nstart, en, vcc); + } const int ld_temp = in_place ? dmax : dmin; @@ -138,7 +159,9 @@ void DiagoIterAssist::diagH_subspace(const hamilt::Hamilt* delmem_complex_op()(temp); } delmem_complex_op()(hcc); - delmem_complex_op()(scc); + if(!S_orth){ + delmem_complex_op()(scc); + } delmem_complex_op()(vcc); ModuleBase::timer::tick("DiagoAssist", "diag_subspace"); @@ -291,7 +314,7 @@ void DiagoIterAssist::diagH_subspace_init(hamilt::Hamilt* } }*/ - DiagoIterAssist::diagH_LAPACK(nstart, n_band, hcc, scc, nstart, en, vcc); + DiagoIterAssist::diag_hegvd(nstart, n_band, hcc, scc, nstart, en, vcc); export_vcc(vcc, nstart, n_band); @@ -357,18 +380,55 @@ void DiagoIterAssist::diagH_subspace_init(hamilt::Hamilt* } template -void DiagoIterAssist::diagH_LAPACK(const int nstart, +void DiagoIterAssist::diag_heevx(const int matrix_size, + const int num_eigenpairs, + const T *h, + const int ldh, + Real *e, // always in CPU + T *v) +{ + ModuleBase::TITLE("DiagoIterAssist", "diag_heevx"); + ModuleBase::timer::tick("DiagoIterAssist", "diag_heevx"); + + Real *eigenvalues = nullptr; + // device memory for eigenvalues + resmem_var_op()(eigenvalues, matrix_size); + setmem_var_op()(eigenvalues, 0, matrix_size); + + // (const Device *d, const int matrix_size, const int lda, const T *A, const int num_eigenpairs, Real *eigenvalues, T *eigenvectors); + heevx_op()(ctx, matrix_size, ldh, h, num_eigenpairs, eigenvalues, v); + + if (base_device::get_device_type(ctx) == base_device::GpuDevice) + { +#if ((defined __CUDA) || (defined __ROCM)) + // eigenvalues to e, from device to host + syncmem_var_d2h_op()(e, eigenvalues, num_eigenpairs); +#endif + } + else if (base_device::get_device_type(ctx) == base_device::CpuDevice) + { + // eigenvalues to e + syncmem_var_op()(e, eigenvalues, num_eigenpairs); + } + + delmem_var_op()(eigenvalues); + + ModuleBase::timer::tick("DiagoIterAssist", "diag_heevx"); +} + +template +void DiagoIterAssist::diag_hegvd(const int nstart, const int nbands, - const T* hcc, - const T* scc, + const T *hcc, + const T *scc, const int ldh, // nstart - Real* e, // always in CPU - T* vcc) + Real *e, // always in CPU + T *vcc) { - ModuleBase::TITLE("DiagoIterAssist", "diagH_LAPACK"); - ModuleBase::timer::tick("DiagoIterAssist", "diagH_LAPACK"); + ModuleBase::TITLE("DiagoIterAssist", "diag_hegvd"); + ModuleBase::timer::tick("DiagoIterAssist", "diag_hegvd"); - Real* eigenvalues = nullptr; + Real *eigenvalues = nullptr; resmem_var_op()(eigenvalues, nstart); setmem_var_op()(eigenvalues, 0, nstart); @@ -404,7 +464,7 @@ void DiagoIterAssist::diagH_LAPACK(const int nstart, // dngvx_op()(ctx, nstart, ldh, hcc, scc, nbands, res, vcc); // } - ModuleBase::timer::tick("DiagoIterAssist", "diagH_LAPACK"); + ModuleBase::timer::tick("DiagoIterAssist", "diag_hegvd"); } template @@ -496,7 +556,7 @@ void DiagoIterAssist::diag_responce( const T* hcc, setmem_complex_op()(vcc, 0, nstart * nstart); // after generation of H and S matrix, diag them - DiagoIterAssist::diagH_LAPACK(nstart, nstart, hcc, scc, nstart, en, vcc); + DiagoIterAssist::diag_hegvd(nstart, nstart, hcc, scc, nstart, en, vcc); { // code block to calculate tar_mat ModuleBase::gemm_op()('N', @@ -538,7 +598,7 @@ void DiagoIterAssist::diag_subspace_psi(const T* hcc, setmem_complex_op()(vcc, 0, nstart * nstart); // after generation of H and S matrix, diag them - DiagoIterAssist::diagH_LAPACK(nstart, nstart, hcc, scc, nstart, en, vcc); + DiagoIterAssist::diag_hegvd(nstart, nstart, hcc, scc, nstart, en, vcc); { // code block to calculate tar_mat const int dmin = evc.get_current_ngk(); @@ -572,7 +632,7 @@ template bool DiagoIterAssist::test_exit_cond(const int& ntry, const int& notconv) { //================================================================ - // If this logical function is true, need to do diagH_subspace + // If this logical function is true, need to do diag_subspace // and cg again. //================================================================ @@ -588,7 +648,7 @@ bool DiagoIterAssist::test_exit_cond(const int& ntry, const int& notc const bool f2 = ((!scf && (notconv > 0))); // if self consistent calculation, if not converged > 5, - // using diagH_subspace and cg method again. ntry++ + // using diag_subspace and cg method again. ntry++ const bool f3 = ((scf && (notconv > 5))); return (f1 && (f2 || f3)); } diff --git a/source/source_hsolver/diago_iter_assist.h b/source/source_hsolver/diago_iter_assist.h index 696c3c2862..5513e930f7 100644 --- a/source/source_hsolver/diago_iter_assist.h +++ b/source/source_hsolver/diago_iter_assist.h @@ -28,12 +28,28 @@ class DiagoIterAssist static int SCF_ITER; - // for psi::Psi structure - static void diagH_subspace(const hamilt::Hamilt* const pHamilt, + /** + * @brief Diagonalizes the Hamiltonian in a subspace defined by the given wavefunction. + * + * This static function computes the eigenvalues and eigenvectors of the Hamiltonian + * within the subspace spanned by the provided wavefunction `psi`. The resulting eigenvectors + * are stored in `evc`, and the corresponding eigenvalues are written to `en`. + * + * @tparam T Data type for computation (e.g., float, double). + * @tparam Device Device type for computation (e.g., CPU, GPU). + * @param pHamilt Pointer to the Hamiltonian object. + * @param psi Input wavefunction defining the subspace. + * @param evc Output container for computed eigenvectors. + * @param en Output array for computed eigenvalues. + * @param n_band Number of bands (eigenvalues/eigenvectors) to compute. Default is 0 (all). + * @param is_S_orthogonal If true, assumes the input wavefunction is already orthogonalized. + */ + static void diag_subspace(const hamilt::Hamilt* const pHamilt, const psi::Psi& psi, psi::Psi& evc, - Real* en, - int n_band = 0); + Real *en, + int n_band = 0, + const bool is_S_orthogonal = false); /// @brief use LAPACK to diagonalize the Hamiltonian matrix /// @param pHamilt interface to hamiltonian @@ -54,13 +70,19 @@ class DiagoIterAssist const std::function& add_to_hcc = [](T* null, const int n) {}, const std::function& export_vcc = [](const T* null, const int n, const int m) {}); - static void diagH_LAPACK(const int nstart, - const int nbands, - const T* hcc, - const T* sc, - const int ldh, // nstart - Real* e, - T* vcc); + static void diag_heevx(const int nstart, + const int nbands, + const T *hcc, + const int ldh, + Real *e, + T *vcc); + static void diag_hegvd(const int nstart, + const int nbands, + const T *hcc, + const T *sc, + const int ldh, // nstart + Real *e, + T *vcc); /// @brief calculate Hamiltonian and overlap matrix in subspace spanned by nstart states psi /// @param pHamilt : hamiltonian operator carrier diff --git a/source/source_hsolver/hsolver_pw.cpp b/source/source_hsolver/hsolver_pw.cpp index c061023546..9fa6d6f81e 100644 --- a/source/source_hsolver/hsolver_pw.cpp +++ b/source/source_hsolver/hsolver_pw.cpp @@ -247,7 +247,9 @@ void HSolverPW::hamiltSolvePsiK(hamilt::Hamilt* hm, if (this->method == "cg") { // wrap the subspace_func into a lambda function - auto subspace_func = [hm, cur_nbasis](const ct::Tensor& psi_in, ct::Tensor& psi_out) { + // if S_orth is true, then assume psi is S-orthogonal, solve standard eigenproblem + // otherwise, solve generalized eigenproblem + auto subspace_func = [hm, cur_nbasis](const ct::Tensor& psi_in, ct::Tensor& psi_out, const bool S_orth) { // psi_in should be a 2D tensor: // psi_in.shape() = [nbands, nbasis] const auto ndim = psi_in.shape().ndim(); @@ -267,7 +269,7 @@ void HSolverPW::hamiltSolvePsiK(hamilt::Hamilt* hm, ct::DeviceType::CpuDevice, ct::TensorShape({psi_in.shape().dim_size(0)})); - DiagoIterAssist::diagH_subspace(hm, psi_in_wrapper, psi_out_wrapper, eigen.data()); + DiagoIterAssist::diag_subspace(hm, psi_in_wrapper, psi_out_wrapper, eigen.data(), S_orth); }; DiagoCG cg(this->basis_type, this->calculation_type, diff --git a/source/source_hsolver/kernels/hegvd_op.h b/source/source_hsolver/kernels/hegvd_op.h index c0a92eb534..7c408a619b 100644 --- a/source/source_hsolver/kernels/hegvd_op.h +++ b/source/source_hsolver/kernels/hegvd_op.h @@ -119,13 +119,15 @@ struct heevx_op /// /// Input Parameters /// @param d : the type of device - /// @param nstart : the number of cols of the matrix - /// @param ldh : the number of rows of the matrix - /// @param A : the hermitian matrix A in A x=lambda B x (row major) + /// @param ndim : the size of square matrix + /// @param lda : leading dimension of the matrix + /// @param A : the hermitian matrix A in A x=lambda x + /// @param neig : the number of eigenpairs to be calculated /// Output Parameter - /// @param W : calculated eigenvalues - /// @param V : calculated eigenvectors (row major) - void operator()(const Device* d, const int nstart, const int ldh, const T* A, const int m, Real* W, T* V); + /// @param w: calculated eigenvalues + /// @param z: calculated eigenvectors + void operator()(const Device *d, const int ndim, const int lda, const T *A, const int neig, Real *w, T *z); + }; #if __CUDA || __UT_USE_CUDA || __ROCM || __UT_USE_ROCM diff --git a/source/source_hsolver/test/diago_cg_float_test.cpp b/source/source_hsolver/test/diago_cg_float_test.cpp index 60d9a34313..469b3edc00 100644 --- a/source/source_hsolver/test/diago_cg_float_test.cpp +++ b/source/source_hsolver/test/diago_cg_float_test.cpp @@ -142,7 +142,7 @@ class DiagoCGPrepare // New interface of cg method /**************************************************************/ // warp the subspace_func into a lambda function - auto subspace_func = [ha](const ct::Tensor& psi_in, ct::Tensor& psi_out) { /*do nothing*/ }; + auto subspace_func = [ha](const ct::Tensor& psi_in, ct::Tensor& psi_out, const bool assume_S_orthogonal) { /*do nothing*/ }; hsolver::DiagoCG> cg( PARAM.input.basis_type, PARAM.input.calculation, diff --git a/source/source_hsolver/test/diago_cg_real_test.cpp b/source/source_hsolver/test/diago_cg_real_test.cpp index 48e0793fa2..2204587f9a 100644 --- a/source/source_hsolver/test/diago_cg_real_test.cpp +++ b/source/source_hsolver/test/diago_cg_real_test.cpp @@ -147,7 +147,7 @@ class DiagoCGPrepare // New interface of cg method /**************************************************************/ // warp the subspace_func into a lambda function - auto subspace_func = [ha](const ct::Tensor& psi_in, ct::Tensor& psi_out) { /*do nothing*/ }; + auto subspace_func = [ha](const ct::Tensor& psi_in, ct::Tensor& psi_out, const bool assume_S_orthogonal) { /*do nothing*/ }; hsolver::DiagoCG cg( PARAM.input.basis_type, PARAM.input.calculation, diff --git a/source/source_hsolver/test/diago_cg_test.cpp b/source/source_hsolver/test/diago_cg_test.cpp index 20b115d058..cb8b7233a6 100644 --- a/source/source_hsolver/test/diago_cg_test.cpp +++ b/source/source_hsolver/test/diago_cg_test.cpp @@ -136,7 +136,7 @@ class DiagoCGPrepare // New interface of cg method /**************************************************************/ // warp the subspace_func into a lambda function - auto subspace_func = [ha](const ct::Tensor& psi_in, ct::Tensor& psi_out) { /*do nothing*/ }; + auto subspace_func = [ha](const ct::Tensor& psi_in, ct::Tensor& psi_out, const bool assume_S_orthogonal) { /*do nothing*/ }; hsolver::DiagoCG> cg( PARAM.input.basis_type, PARAM.input.calculation, diff --git a/source/source_hsolver/test/hsolver_pw_sup.h b/source/source_hsolver/test/hsolver_pw_sup.h index cc22203167..07cc650013 100644 --- a/source/source_hsolver/test/hsolver_pw_sup.h +++ b/source/source_hsolver/test/hsolver_pw_sup.h @@ -68,7 +68,7 @@ template DiagoCG::DiagoCG(const std::string& basis_type, const std::string& calculation, const bool& need_subspace, - const Func& subspace_func, + const SubspaceFunc& subspace_func, const Real& pw_diag_thr, const int& pw_diag_nmax, const int& nproc_in_pool) { diff --git a/source/source_hsolver/test/test_diago_assist.cpp b/source/source_hsolver/test/test_diago_assist.cpp index 26e6abb454..fa492e61cc 100644 --- a/source/source_hsolver/test/test_diago_assist.cpp +++ b/source/source_hsolver/test/test_diago_assist.cpp @@ -27,10 +27,10 @@ class TestDiagoIterAssist : public ::testing::Test std::ofstream temp_ofs; }; -TEST_F(TestDiagoIterAssist, diagH_subspace) +TEST_F(TestDiagoIterAssist, diag_subspace) { - dia_f::diagH_subspace(); - dia_d::diagH_subspace(); + dia_f::diag_subspace(); + dia_d::diag_subspace(); EXPECT_EQ(true); } diff --git a/source/source_lcao/module_lr/hsolver_lrtd.hpp b/source/source_lcao/module_lr/hsolver_lrtd.hpp index b191ccd788..27d1418068 100644 --- a/source/source_lcao/module_lr/hsolver_lrtd.hpp +++ b/source/source_lcao/module_lr/hsolver_lrtd.hpp @@ -110,7 +110,7 @@ namespace LR } else if (method == "cg") { - ////// `diagH_subspace` needs refactor: + ////// `diag_subspace` needs refactor: ////// replace `Hamilt*` with `hpsi_func` ////// or I cannot use `is_subspace=true` as my `HamiltLR` does not inherit `Hamilt`. @@ -129,13 +129,13 @@ namespace LR // auto eigen = ct::Tensor(ct::DataTypeToEnum>::value, // ct::DeviceType::CpuDevice, // ct::TensorShape({ psi_in.shape().dim_size(0) })); - // hsolver::DiagoIterAssist::diagH_subspace(hm, psi_in_wrapper, psi_out_wrapper, eigen.data>()); + // hsolver::DiagoIterAssist::diag_subspace(hm, psi_in_wrapper, psi_out_wrapper, eigen.data>()); // }; ////// why diago_cg depends on basis_type? // hsolver::DiagoCG cg("lcao", "nscf", true, subspace_func, diag_ethr, maxiter, GlobalV::NPROC_IN_POOL); - auto subspace_func = [](const ct::Tensor& psi_in, ct::Tensor& psi_out) {}; + auto subspace_func = [](const ct::Tensor& psi_in, ct::Tensor& psi_out, const bool assume_orthogonal) {}; hsolver::DiagoCG cg("lcao", "nscf", false, subspace_func, diag_ethr, maxiter, GlobalV::NPROC_IN_POOL); auto psi_tensor = ct::TensorMap(psi, ct::DataTypeToEnum::value, ct::DeviceType::CpuDevice, ct::TensorShape({ nband, dim })); diff --git a/source/source_psi/psi_init.cpp b/source/source_psi/psi_init.cpp index cf45ac2f2d..53c2f4a658 100644 --- a/source/source_psi/psi_init.cpp +++ b/source/source_psi/psi_init.cpp @@ -166,8 +166,8 @@ void PSIInit::initialize_psi(Psi>* psi, } else { - // for diagH_subspace, psi_device->get_pointer() and kspw_psi->get_pointer() can be the same - hsolver::DiagoIterAssist::diagH_subspace(p_hamilt, + // for diag_subspace, psi_device->get_pointer() and kspw_psi->get_pointer() can be the same + hsolver::DiagoIterAssist::diag_subspace(p_hamilt, *psi_device, *kspw_psi, etatom.data(), diff --git a/tests/01_PW/100_PW_W90/.python-version b/tests/01_PW/100_PW_W90/.python-version new file mode 100644 index 0000000000..2c0733315e --- /dev/null +++ b/tests/01_PW/100_PW_W90/.python-version @@ -0,0 +1 @@ +3.11 diff --git a/tests/01_PW/100_PW_W90/README.md b/tests/01_PW/100_PW_W90/README.md new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/01_PW/100_PW_W90/amn_full_diff.txt b/tests/01_PW/100_PW_W90/amn_full_diff.txt new file mode 100644 index 0000000000..c42118c8fc --- /dev/null +++ b/tests/01_PW/100_PW_W90/amn_full_diff.txt @@ -0,0 +1,1025 @@ +# line band wannier kpt real1 real2 real_diff imag1 imag2 imag_diff +3 1 1 1 -5.385601e-01 -5.385601e-01 2.000e-12 8.189971e-01 8.189971e-01 -1.000e-12 +4 2 1 1 -2.033369e-02 -2.033369e-02 1.700e-11 -3.194418e-02 -3.194418e-02 -6.000e-12 +5 3 1 1 1.032136e-01 1.032136e-01 1.000e-12 -9.778607e-02 -9.778607e-02 -2.000e-11 +6 4 1 1 -5.847744e-02 -5.847744e-02 -1.400e-11 -1.856046e-02 -1.856046e-02 -1.000e-12 +7 1 2 1 -5.385601e-01 -5.385601e-01 2.000e-12 8.189971e-01 8.189971e-01 -1.000e-12 +8 2 2 1 5.962296e-03 5.962296e-03 1.200e-11 -1.010397e-01 -1.010397e-01 -9.000e-12 +9 3 2 1 -4.225512e-02 -4.225512e-02 -5.000e-12 3.043216e-03 3.043216e-03 3.000e-12 +10 4 2 1 1.152395e-01 1.152395e-01 -2.700e-11 9.679166e-03 9.679166e-03 -9.000e-12 +11 1 3 1 -5.385601e-01 -5.385601e-01 3.000e-12 8.189971e-01 8.189971e-01 1.000e-12 +12 2 3 1 1.580431e-02 1.580431e-02 1.900e-11 1.474597e-01 1.474597e-01 -1.000e-11 +13 3 3 1 6.292957e-04 6.292957e-04 1.000e-12 4.987966e-03 4.987966e-03 -1.000e-12 +14 4 3 1 5.631523e-02 5.631523e-02 -2.400e-11 -1.491069e-02 -1.491069e-02 1.000e-12 +15 1 4 1 -5.385601e-01 -5.385601e-01 2.000e-12 8.189971e-01 8.189971e-01 -1.000e-12 +16 2 4 1 -1.433007e-03 -1.433007e-03 1.700e-11 -1.447590e-02 -1.447590e-02 -1.200e-11 +17 3 4 1 -6.158791e-02 -6.158791e-02 2.000e-12 8.975494e-02 8.975494e-02 -4.000e-12 +18 4 4 1 -1.130773e-01 -1.130773e-01 -2.500e-11 2.379206e-02 2.379206e-02 -6.000e-12 +19 1 1 2 8.851435e-01 8.851435e-01 2.000e-12 -3.622924e-01 -3.622924e-01 0.000e+00 +20 2 1 2 -2.460648e-02 -2.460648e-02 2.200e-11 -1.446509e-01 -1.446509e-01 -7.000e-12 +21 3 1 2 9.446883e-02 9.446883e-02 -4.000e-11 1.442998e-01 1.442998e-01 1.000e-12 +22 4 1 2 -1.037437e-01 -1.037437e-01 7.000e-12 -5.609175e-02 -5.609175e-02 -5.000e-12 +23 1 2 2 8.851435e-01 8.851435e-01 3.000e-12 -3.622924e-01 -3.622924e-01 2.000e-12 +24 2 2 2 -2.460649e-02 -2.460649e-02 2.200e-11 -1.446508e-01 -1.446508e-01 1.700e-11 +25 3 2 2 -1.090970e-01 -1.090970e-01 -8.000e-12 9.120081e-03 9.120081e-03 -3.200e-11 +26 4 2 2 2.879200e-02 2.879200e-02 -2.000e-12 1.756177e-01 1.756177e-01 6.000e-12 +27 1 3 2 3.675648e-01 3.675648e-01 -6.000e-12 -8.769485e-01 -8.769485e-01 1.000e-12 +28 2 3 2 2.058342e-01 2.058342e-01 2.000e-11 1.459861e-01 1.459861e-01 -1.300e-11 +29 3 3 2 -4.692300e-08 -4.690600e-08 1.700e-11 -1.459000e-09 -1.466000e-09 -7.000e-12 +30 4 3 2 -4.677300e-08 -4.679300e-08 -2.000e-11 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6.244280e-01 6.244284e-01 3.970e-07 +1008 2 4 63 -3.813660e-07 -3.813240e-07 4.200e-11 4.661240e-07 4.660870e-07 -3.700e-11 +1009 3 4 63 -3.546172e-01 -3.546172e-01 5.000e-12 -2.577559e-02 -2.577559e-02 -3.400e-11 +1010 4 4 63 2.758157e-02 2.758157e-02 -7.000e-12 -2.700538e-01 -2.700538e-01 -7.000e-12 +1011 1 1 64 -6.901526e-01 -6.901526e-01 0.000e+00 -6.540887e-01 -6.540887e-01 0.000e+00 +1012 2 1 64 -2.462730e-01 -2.462730e-01 3.000e-12 5.503903e-02 5.503903e-02 2.000e-12 +1013 3 1 64 3.330200e-08 3.330400e-08 2.000e-12 -7.751400e-08 -7.752200e-08 -8.000e-12 +1014 4 1 64 2.290200e-08 2.289400e-08 -8.000e-12 2.128200e-08 2.128600e-08 4.000e-12 +1015 1 2 64 -2.564994e-02 -2.564994e-02 1.000e-12 -9.560736e-01 -9.560736e-01 0.000e+00 +1016 2 2 64 1.238843e-01 1.238843e-01 6.000e-12 7.862583e-02 7.862583e-02 1.000e-12 +1017 3 2 64 1.341278e-01 1.341278e-01 -6.000e-12 -1.249355e-01 -1.249355e-01 -1.000e-12 +1018 4 2 64 -6.972597e-02 -6.972597e-02 7.000e-12 -7.207656e-02 -7.207656e-02 1.000e-12 +1019 1 3 64 -2.564995e-02 -2.564995e-02 0.000e+00 -9.560737e-01 -9.560737e-01 0.000e+00 +1020 2 3 64 1.238843e-01 1.238843e-01 0.000e+00 7.862586e-02 7.862586e-02 1.000e-12 +1021 3 3 64 -6.559689e-02 -6.559689e-02 -1.000e-12 1.493032e-01 1.493032e-01 -9.000e-12 +1022 4 3 64 -1.237783e-01 -1.237783e-01 2.000e-12 4.171763e-02 4.171763e-02 1.000e-12 +1023 1 4 64 -2.564994e-02 -2.564994e-02 0.000e+00 -9.560736e-01 -9.560736e-01 0.000e+00 +1024 2 4 64 1.238843e-01 1.238843e-01 -2.000e-12 7.862581e-02 7.862581e-02 -5.000e-12 +1025 3 4 64 -6.853073e-02 -6.853073e-02 -9.000e-12 -2.436787e-02 -2.436787e-02 3.000e-12 +1026 4 4 64 1.935044e-01 1.935044e-01 6.000e-12 3.035894e-02 3.035894e-02 -1.500e-11 diff --git a/tests/01_PW/100_PW_W90/analyze_amn_diff.py b/tests/01_PW/100_PW_W90/analyze_amn_diff.py new file mode 100644 index 0000000000..cd606e17e7 --- /dev/null +++ b/tests/01_PW/100_PW_W90/analyze_amn_diff.py @@ -0,0 +1,82 @@ +def read_amn_data(filename): + """读取 .amn 文件，跳过 header，返回数据行列表""" + with open(filename, 'r') as f: + lines = f.readlines() + # 跳过前2行（header） + data_lines = lines[2:] + data = [] + for i, line in enumerate(data_lines, start=3): # 原始文件行号从3开始 + parts = line.split() + if len(parts) >= 5: + try: + band_idx = int(parts[0]) + wannier_idx = int(parts[1]) + kpt_idx = int(parts[2]) + real = float(parts[3]) + imag = float(parts[4]) + data.append((band_idx, wannier_idx, kpt_idx, real, imag, i)) + except (ValueError, IndexError): + continue + return data + +def main(): + file1 = 'OUT.autotest/diamond.amn' + file2 = 'OUT.develop/diamond.amn' + + data1 = read_amn_data(file1) + data2 = read_amn_data(file2) + + if len(data1) != len(data2): + print(f"警告：两个文件数据行数不一致！{len(data1)} vs {len(data2)}") + min_len = min(len(data1), len(data2)) + else: + min_len = len(data1) + + max_diff = -1.0 + max_info = None # (diff, val1, val2, line, part, indices) + + for i in range(min_len): + b1, w1, k1, r1, i1, ln1 = data1[i] + b2, w2, k2, r2, i2, ln2 = data2[i] + + # 验证索引是否一致（应一致） + if (b1, w1, k1) != (b2, w2, k2): + print(f"警告：第 {ln1} 行索引不匹配: ({b1},{w1},{k1}) vs ({b2},{w2},{k2})") + continue + + dr = abs(r2 - r1) + di = abs(i2 - i1) + + if dr > max_diff: + max_diff = dr + max_info = (dr, r1, r2, ln1, 'real', (b1, w1, k1)) + if di > max_diff: + max_diff = di + max_info = (di, i1, i2, ln1, 'imag', (b1, w1, k1)) + + if max_info: + diff_val, val1, val2, line_num, part, (b, w, k) = max_info + print("🔍 最大绝对偏差详情:") + print(f" 文件1值: {val1:.12e}") + print(f" 文件2值: {val2:.12e}") + print(f" 差值（绝对值）: {diff_val:.3e}") + print(f" 所在行号（在原始 .amn 文件中）: {line_num}") + print(f" 分量: {part} 部分") + print(f" 索引: band={b}, wannier={w}, kpoint={k}") + print(f"\n📌 建议检查 {file1} 和 {file2} 的第 {line_num} 行") + else: + print("未找到有效数据。") + + # 可选：输出完整差值 + with open('amn_full_diff.txt', 'w') as out: + out.write("# line band wannier kpt real1 real2 real_diff imag1 imag2 imag_diff\n") + for i in range(min_len): + b, w, k, r1, i1, ln = data1[i] + _, _, _, r2, i2, _ = data2[i] + dr = r2 - r1 + di = i2 - i1 + out.write(f"{ln} {b} {w} {k} {r1:.6e} {r2:.6e} {dr:.3e} {i1:.6e} {i2:.6e} {di:.3e}\n") + print("\n📊 完整差值已保存到 'amn_full_diff.txt'") + +if __name__ == '__main__': + main() \ No newline at end of file diff --git a/tests/01_PW/100_PW_W90/analyze_mmn_diff.py b/tests/01_PW/100_PW_W90/analyze_mmn_diff.py new file mode 100644 index 0000000000..8005fa4707 --- /dev/null +++ b/tests/01_PW/100_PW_W90/analyze_mmn_diff.py @@ -0,0 +1,75 @@ +def read_mmn_data(filename): + """读取 .mmn 文件，跳过 header，返回数据行列表（每行两个 float）""" + with open(filename, 'r') as f: + lines = f.readlines() + # 跳过前3行（通常是 header） + data_lines = lines[3:] + data = [] + for i, line in enumerate(data_lines, start=4): # 原始文件行号从4开始 + parts = line.split() + if len(parts) >= 2: + try: + real = float(parts[0]) + imag = float(parts[1]) + data.append((real, imag, i)) # 保存值和原始行号 + except ValueError: + # 跳过无法解析的行（如空行） + continue + return data + +def main(): + file1 = 'OUT.autotest/diamond.mmn' + file2 = 'OUT.develop/diamond.mmn' + + data1 = read_mmn_data(file1) + data2 = read_mmn_data(file2) + + if len(data1) != len(data2): + print("警告：两个文件数据行数不一致！") + min_len = min(len(data1), len(data2)) + else: + min_len = len(data1) + + max_diff = -1.0 + max_info = None # (diff, file1_val, file2_val, line_num, col) + + for i in range(min_len): + r1, i1, line1 = data1[i] + r2, i2, line2 = data2[i] + # 实部差值 + dr = abs(r2 - r1) + # 虚部差值 + di = abs(i2 - i1) + + if dr > max_diff: + max_diff = dr + max_info = (dr, r1, r2, line1, 'real') + if di > max_diff: + max_diff = di + max_info = (di, i1, i2, line1, 'imag') + + if max_info: + diff_val, val1, val2, line_num, part = max_info + print("🔍 最大绝对偏差详情:") + print(f" 文件1值: {val1:.12e}") + print(f" 文件2值: {val2:.12e}") + print(f" 差值（绝对值）: {diff_val:.3e}") + print(f" 所在行号（在原始 .mmn 文件中）: {line_num}") + print(f" 分量: {part} 部分") + print(f"\n📌 建议检查 {file1} 和 {file2} 的第 {line_num} 行") + else: + print("未找到有效数据。") + + # 可选：输出所有差值到文件 + with open('mmn_full_diff.txt', 'w') as out: + out.write("# line real1 real2 real_diff imag1 imag2 imag_diff\n") + for i in range(min_len): + r1, i1, ln = data1[i] + r2, i2, _ = data2[i] + dr = r2 - r1 + di = i2 - i1 + out.write(f"{ln} {r1:.12e} {r2:.12e} {dr:.3e} {i1:.12e} {i2:.12e} {di:.3e}\n") + print("\n📊 完整差值已保存到 'mmn_full_diff.txt'") + +if __name__ == '__main__': + main() \ No newline at end of file diff --git a/tests/01_PW/100_PW_W90/cg-develop.out b/tests/01_PW/100_PW_W90/cg-develop.out new file mode 100644 index 0000000000..3606f425eb --- /dev/null +++ b/tests/01_PW/100_PW_W90/cg-develop.out @@ -0,0 +1,84 @@ + + ABACUS v3.9.0.15 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 3a5886ae3 (Sun Sep 28 02:46:24 2025 +0800) + + Sun Sep 28 03:21:05 2025 + MAKE THE DIR : OUT.develop/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz (x2) +WARNING: some of potential function is set to zero cause of less than 1e-30. + UNIFORM GRID DIM : 20 * 20 * 20 + UNIFORM GRID DIM(BIG): 20 * 20 * 20 + DONE(0.105164 SEC) : SETUP UNITCELL + DONE(0.108197 SEC) : INIT K-POINTS + --------------------------------------------------------- + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 64 1 1 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + C 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.12043 SEC) : INIT PLANEWAVE + DONE(0.124563 SEC) : LOCAL POTENTIAL + DONE(0.147006 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 1.34375 + DONE(0.147111 SEC) : INIT BASIS + + ================================================================ + NONSELF-CONSISTENT: + ================================================================ + START CHARGE : file + DONE(0.276947 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -3.08006150e+02 0.00000000e+00 0.0000e+00 2.92 + + * * * * * * + << Start Wannier functions calculation. + >> Finish Wannier functions calculation. + * * * * * * + +TIME STATISTICS +----------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------------------- + total 4.61 15 0.31 100.00 + Driver atomic_world 4.61 1 4.61 100.00 + Relax_Driver relax_driver 4.46 1 4.46 96.74 + ESolver_KS runner 4.46 1 4.46 96.74 + ESolver_KS_PW before_scf 0.13 1 0.13 2.81 + PSIInit initialize_psi 0.12 1 0.12 2.54 + Nonlocal getvnl 0.05 128 0.00 1.03 + pp_cell_vnl getvnl 0.05 128 0.00 1.02 + psi_init_random init_psig 0.06 64 0.00 1.23 + psi_init random_t 0.06 64 0.00 1.22 + DiagoAssist diag_subspace 0.09 90 0.00 1.92 + Operator hPsi 2.33 6413 0.00 50.48 + Operator EkineticPW 0.05 6413 0.00 1.00 + Operator veff_pw 1.90 6413 0.00 41.14 + PW_Basis_K recip2real 1.51 10779 0.00 32.66 + PW_Basis_K real2recip 0.83 8731 0.00 17.99 + Operator nonlocal_pw 0.36 6413 0.00 7.88 + Nonlocal add_nonlocal_pp 0.18 6413 0.00 3.81 + ESolver_KS_PW hamilt2rho_single 2.90 1 2.90 63.00 + HSolverPW solve 2.90 1 2.90 63.00 + HSolverPW solve_psik 2.85 64 0.04 61.85 + DiagoCG diag_once 2.79 90 0.03 60.61 + ESolver_KS_PW after_scf 1.40 1 1.40 30.39 +----------------------------------------------------------------- + + + START Time : Sun Sep 28 03:21:05 2025 + FINISH Time : Sun Sep 28 03:21:10 2025 + TOTAL Time : 5 + SEE INFORMATION IN : OUT.develop/ diff --git a/tests/01_PW/100_PW_W90/cg-ntry.out b/tests/01_PW/100_PW_W90/cg-ntry.out new file mode 100644 index 0000000000..a6ad28848a --- /dev/null +++ b/tests/01_PW/100_PW_W90/cg-ntry.out @@ -0,0 +1,85 @@ + + ABACUS v3.9.0.15 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: ac53706e3 (Sun Sep 28 02:17:15 2025 +0800) + + Sun Sep 28 03:15:42 2025 + MAKE THE DIR : OUT.autotest/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz (x2) +WARNING: some of potential function is set to zero cause of less than 1e-30. + UNIFORM GRID DIM : 20 * 20 * 20 + UNIFORM GRID DIM(BIG): 20 * 20 * 20 + DONE(0.0956792 SEC) : SETUP UNITCELL + DONE(0.0992365 SEC) : INIT K-POINTS + --------------------------------------------------------- + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 64 1 1 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + C 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.108406 SEC) : INIT PLANEWAVE + DONE(0.114106 SEC) : LOCAL POTENTIAL + DONE(0.139103 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 1.34375 + DONE(0.140133 SEC) : INIT BASIS + + ================================================================ + NONSELF-CONSISTENT: + ================================================================ + START CHARGE : file + DONE(0.412757 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -3.08006150e+02 0.00000000e+00 0.0000e+00 2.75 + + * * * * * * + << Start Wannier functions calculation. + >> Finish Wannier functions calculation. + * * * * * * + +TIME STATISTICS +----------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------------------- + total 3.76 15 0.25 100.00 + Driver atomic_world 3.76 1 3.76 100.00 + Relax_Driver relax_driver 3.62 1 3.62 96.21 + ESolver_KS runner 3.62 1 3.62 96.21 + ESolver_KS_PW before_scf 0.27 1 0.27 7.25 + PSIInit initialize_psi 0.25 1 0.25 6.62 + Nonlocal getvnl 0.07 128 0.00 1.90 + pp_cell_vnl getvnl 0.07 128 0.00 1.88 + psi_init_random init_psig 0.07 64 0.00 1.77 + psi_init random_t 0.07 64 0.00 1.77 + DiagoIterAssist diag_subspace 1.65 45 0.04 43.81 + Operator hPsi 2.27 6486 0.00 60.52 + Operator EkineticPW 0.04 6486 0.00 1.17 + Operator veff_pw 1.85 6486 0.00 49.26 + PW_Basis_K recip2real 1.19 10852 0.00 31.60 + PW_Basis_K real2recip 0.71 8804 0.00 18.94 + Operator nonlocal_pw 0.36 6486 0.00 9.52 + Nonlocal add_nonlocal_pp 0.16 6486 0.00 4.35 + DiagoAssist diag_subspace 1.65 45 0.04 43.84 + ESolver_KS_PW hamilt2rho_single 2.73 1 2.73 72.64 + HSolverPW solve 2.73 1 2.73 72.64 + HSolverPW solve_psik 2.68 64 0.04 71.22 + DiagoCG diag_once 2.63 90 0.03 69.94 + ESolver_KS_PW after_scf 0.59 1 0.59 15.65 +----------------------------------------------------------------- + + + START Time : Sun Sep 28 03:15:42 2025 + FINISH Time : Sun Sep 28 03:15:46 2025 + TOTAL Time : 4 + SEE INFORMATION IN : OUT.autotest/ diff --git a/tests/01_PW/100_PW_W90/log-develop.txt b/tests/01_PW/100_PW_W90/log-develop.txt new file mode 100644 index 0000000000..60895c2627 --- /dev/null +++ b/tests/01_PW/100_PW_W90/log-develop.txt @@ -0,0 +1,82 @@ + + ABACUS v3.9.0.15 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: ac53706e3 (Sun Sep 28 02:17:15 2025 +0800) + + Sun Sep 28 04:26:56 2025 + MAKE THE DIR : OUT.develop/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz (x2) +WARNING: some of potential function is set to zero cause of less than 1e-30. + UNIFORM GRID DIM : 20 * 20 * 20 + UNIFORM GRID DIM(BIG): 20 * 20 * 20 + DONE(0.375035 SEC) : SETUP UNITCELL + DONE(0.398363 SEC) : INIT K-POINTS + --------------------------------------------------------- + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 64 4 4 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + C 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.421113 SEC) : INIT PLANEWAVE + DONE(0.422454 SEC) : LOCAL POTENTIAL + DONE(0.489662 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 0.367188 + DONE(0.489769 SEC) : INIT BASIS + + ================================================================ + NONSELF-CONSISTENT: + ================================================================ + START CHARGE : file + DONE(2.16388 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + CG1 -3.08006150e+02 0.00000000e+00 0.0000e+00 24.25 + + * * * * * * + << Start Wannier functions calculation. + >> Finish Wannier functions calculation. + * * * * * * + +TIME STATISTICS +----------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------------------- + total 37.04 15 2.47 100.00 + Driver atomic_world 37.04 1 37.04 100.00 + Relax_Driver relax_driver 36.55 1 36.55 98.68 + ESolver_KS runner 36.55 1 36.55 98.68 + ESolver_KS_PW before_scf 1.67 1 1.67 4.52 + PSIInit initialize_psi 1.63 1 1.63 4.40 + psi_init_random init_psig 1.13 64 0.02 3.06 + psi_init random_t 1.13 64 0.02 3.06 + psi_init stick_to_pool 1.06 46592 0.00 2.85 + DiagoIterAssist diag_subspace 13.75 45 0.31 37.13 + Operator hPsi 9.68 6486 0.00 26.12 + Operator veff_pw 6.99 6486 0.00 18.88 + PW_Basis_K recip2real 6.60 10852 0.00 17.82 + PW_Basis_K real2recip 5.74 8804 0.00 15.50 + Operator nonlocal_pw 2.65 6486 0.00 7.16 + DiagoAssist diag_subspace 13.97 45 0.31 37.72 + ESolver_KS_PW hamilt2rho_single 24.13 1 24.13 65.13 + HSolverPW solve 24.13 1 24.13 65.13 + HSolverPW solve_psik 24.06 64 0.38 64.96 + DiagoCG diag_once 24.02 90 0.27 64.86 + ESolver_KS_PW after_scf 10.53 1 10.53 28.41 +----------------------------------------------------------------- + + + START Time : Sun Sep 28 04:26:56 2025 + FINISH Time : Sun Sep 28 04:27:34 2025 + TOTAL Time : 38 + SEE INFORMATION IN : OUT.develop/ diff --git a/tests/01_PW/100_PW_W90/main.py b/tests/01_PW/100_PW_W90/main.py new file mode 100644 index 0000000000..b929bd9e0d --- /dev/null +++ b/tests/01_PW/100_PW_W90/main.py @@ -0,0 +1,6 @@ +def main(): + print("Hello from 100-pw-w90!") + + +if __name__ == "__main__": + main() diff --git a/tests/01_PW/100_PW_W90/mmn_differences.txt b/tests/01_PW/100_PW_W90/mmn_differences.txt new file mode 100644 index 0000000000..f0ede99945 --- /dev/null +++ b/tests/01_PW/100_PW_W90/mmn_differences.txt @@ -0,0 +1,541 @@ +# Column1_Diff Column2_Diff +-8.379828062220e-01 1.180071201365e+00 +8.137853118210e-01 -9.421857537280e-01 +1.649437052350e-01 -8.869881564470e-01 +1.366804273722e+00 -4.926070305890e-01 +-4.441571358500e-01 -3.483264927130e-01 +-3.166722793940e-01 9.245947807800e-02 +-4.504397589620e-01 5.437887914890e-01 +5.187939891920e-01 -6.875954675100e-01 +-8.379828062220e-01 -1.180071201365e+00 +1.463178295190e-01 -9.502524804700e-01 +1.043297268539e+00 -3.055014066500e-01 +1.481977844010e+00 -4.193443115660e-01 +2.603239547320e-01 -1.656710416703e+00 +-6.070678642610e-01 -3.021730984210e-01 +-2.000071983600e-02 1.467412446405e+00 +1.379387115962e+00 -2.223101938810e-01 +1.463178295190e-01 9.502524804700e-01 +3.453600639500e-02 1.413586953564e+00 +4.751473166350e-01 -3.184852500920e-01 +6.037000011005e-09 8.529000006252e-09 +6.663776418930e-01 -2.407460990320e-01 +3.491459311220e-01 -1.724594458990e-01 +-7.861892284970e-01 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b/tests/01_PW/100_PW_W90/uv.lock @@ -0,0 +1,8 @@ +version = 1 +revision = 3 +requires-python = ">=3.11" + +[[package]] +name = "100-pw-w90" +version = "0.1.0" +source = { virtual = "." } diff --git a/tests/01_PW/Testing/Temporary/CTestCostData.txt b/tests/01_PW/Testing/Temporary/CTestCostData.txt new file mode 100644 index 0000000000..ed97d539c0 --- /dev/null +++ b/tests/01_PW/Testing/Temporary/CTestCostData.txt @@ -0,0 +1 @@ +--- diff --git a/tests/01_PW/test.sum b/tests/01_PW/test.sum new file mode 100644 index 0000000000..e8c6bf5d1f --- /dev/null +++ b/tests/01_PW/test.sum @@ -0,0 +1,2 @@ +100_PW_W90 0 + diff --git a/tests/02_NAO_Gamma/002_NO_GO_AF/abc.out b/tests/02_NAO_Gamma/002_NO_GO_AF/abc.out new file mode 100644 index 0000000000..f132b0ecea --- /dev/null +++ b/tests/02_NAO_Gamma/002_NO_GO_AF/abc.out @@ -0,0 +1,736 @@ + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 11:00:27 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 11:00:27 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 11:00:27 2025 + MAKE THE DIR : OUT.autotest/ + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 11:00:27 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 11:00:27 2025 + MAKE THE DIR : OUT.autotest/ + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 11:00:27 2025 + MAKE THE DIR : OUT.autotest/ + MAKE THE DIR : OUT.autotest/ + MAKE THE DIR : OUT.autotest/ + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 11:00:27 2025 + MAKE THE DIR : OUT.autotest/ + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 11:00:27 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 11:00:27 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 11:00:27 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 11:00:27 2025 + MAKE THE DIR : OUT.autotest/ + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 11:00:27 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 11:00:27 2025 + MAKE THE DIR : OUT.autotest/ + MAKE THE DIR : OUT.autotest/ + MAKE THE DIR : OUT.autotest/ + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 11:00:27 2025 + MAKE THE DIR : OUT.autotest/ + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 11:00:27 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 11:00:27 2025 + MAKE THE DIR : OUT.autotest/ + MAKE THE DIR : OUT.autotest/ + MAKE THE DIR : OUT.autotest/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + RUNNING WITH DEVICE : RUNNING WITH DEVICE : CPU / CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz +Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + MAKE THE DIR : OUT.autotest/ + RUNNING WITH DEVICE : MAKE THE DIR : OUT.autotest/ +CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% RUNNING WITH DEVICE : CPU / + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 9 * 9 * 9 + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : DONE(0.199579 SEC) : SETUP UNITCELL + DONE(0.19997 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE + 2 Gamma 1 28 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe1 4s2p2d1f-6au 27 1 + Fe2 4s2p2d1f-6au 27 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- +36 * 36 * 36 + UNIFORM GRID DIM(BIG): 9 * 9 * 9 + DONE(0.195542 SEC) : SETUP UNITCELL + DONE(0.19681 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE + 2 Gamma 1 28 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe1 4s2p2d1f-6au 27 1 + Fe2 4s2p2d1f-6au 27 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.204199 SEC) : INIT PLANEWAVE + DONE(0.198222 SEC) : INIT PLANEWAVE + + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 9 * 9 * 9 + DONE(0.209575 SEC) : SETUP UNITCELL + DONE(0.209917 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 9 * 9 * 9 + DONE(0.224563 SEC) : SETUP UNITCELL + DONE(0.224949 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 9 * 9 * 9 + THREADS NBASE + 2 Gamma 1 28 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe1 4s2p2d1f-6au 27 1 + Fe2 4s2p2d1f-6au 27 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.214865 SEC) : INIT PLANEWAVE + + 2 Gamma 1 28 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe1 4s2p2d1f-6au 27 1 + Fe2 4s2p2d1f-6au 27 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + DONE(0.181727 SEC) : SETUP UNITCELL + DONE(0.182089 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE + 2 Gamma 1 28 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe1 4s2p2d1f-6au 27 1 + Fe2 4s2p2d1f-6au 27 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.235938 SEC) : INIT PLANEWAVE + DONE(0.183604 SEC) : INIT PLANEWAVE + UNIFORM GRID DIM : +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz +36 * 36 * 36 + UNIFORM GRID DIM(BIG): 9 * 9 * 9 + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 9 * 9 * 9 + DONE(0.205667 SEC) : SETUP UNITCELL + DONE(0.206037 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE + 2 Gamma 1 28 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe1 4s2p2d1f-6au 27 1 + Fe2 4s2p2d1f-6au 27 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.211397 SEC) : INIT PLANEWAVE + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + DONE(0.284233 SEC) : SETUP UNITCELL + DONE(0.284564 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE + 2 Gamma 1 28 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe1 4s2p2d1f-6au 27 1 + Fe2 4s2p2d1f-6au 27 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.285687 SEC) : INIT PLANEWAVE + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 9 * 9 * 9 + DONE(0.232292 SEC) : SETUP UNITCELL + DONE(0.232638 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE + 2 Gamma 1 28 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe1 4s2p2d1f-6au 27 1 + Fe2 4s2p2d1f-6au 27 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 9 * 9 * 9 + DONE(0.197938 SEC) : SETUP UNITCELL + DONE(0.1983 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE + 2 Gamma 1 28 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe1 4s2p2d1f-6au 27 1 + Fe2 4s2p2d1f-6au 27 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.201921 SEC) : INIT PLANEWAVE + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + DONE(0.259769 SEC) : INIT PLANEWAVE + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 9 * 9 * 9 + DONE(0.305818 SEC) : SETUP UNITCELL + DONE(0.306151 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE + 2 Gamma 1 28 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe1 4s2p2d1f-6au 27 1 + Fe2 4s2p2d1f-6au 27 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 9 * 9 * 9 + DONE(0.29059 SEC) : SETUP UNITCELL + DONE(0.293447 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE + 2 Gamma 1 28 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe1 4s2p2d1f-6au 27 1 + Fe2 4s2p2d1f-6au 27 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.29944 SEC) : INIT PLANEWAVE + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + DONE(0.336291 SEC) : INIT PLANEWAVE + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 9 * 9 * 9 + DONE(0.304506 SEC) : SETUP UNITCELL + DONE(0.304884 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE + 2 Gamma 1 28 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe1 4s2p2d1f-6au 27 1 + Fe2 4s2p2d1f-6au 27 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE( UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 9 * 9 * 9 + DONE(0.309498 SEC) : INIT PLANEWAVE + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +0.313449 SEC) : SETUP UNITCELL + DONE(0.313829 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE + 2 Gamma 1 28 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe1 4s2p2d1f-6au 27 1 + Fe2 4s2p2d1f-6au 27 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.315276 SEC) : INIT PLANEWAVE + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 9 * 9 * 9 + DONE(0.32896 SEC) : SETUP UNITCELL + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 9 * 9 * 9 + DONE(0.342321 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE + 2 Gamma 1 28 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe1 4s2p2d1f-6au 27 1 + Fe2 4s2p2d1f-6au 27 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.343501 SEC) : INIT PLANEWAVE + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 9 * 9 * 9 + DONE(0.35754 SEC) : SETUP UNITCELL + DONE(0.357905 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE + 2 Gamma 1 28 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe1 4s2p2d1f-6au 27 1 + Fe2 4s2p2d1f-6au 27 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.440385 SEC) : SETUP UNITCELL + DONE(0.44075 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE + 2 Gamma 1 28 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe1 4s2p2d1f-6au 27 1 + Fe2 4s2p2d1f-6au 27 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.445622 SEC) : INIT PLANEWAVE DONE(0.373702 SEC) : INIT PLANEWAVE + + DONE(4.91271 SEC) : LOCAL POTENTIAL + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + DONE(5.02048 SEC) : LOCAL POTENTIAL + DONE(5.0329 SEC) : LOCAL POTENTIAL + ====================================================================== DONE(4.99278 SEC) : LOCAL POTENTIAL + ====================================================================== DONE(4.94751 SEC) : LOCAL POTENTIAL + + SELF-CONSISTENT: + ====================================================================== + DONE(5.05262 SEC) : LOCAL POTENTIAL + DONE(5.03193 SEC) : LOCAL POTENTIAL + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + ====================================================================== + + SELF-CONSISTENT: + ====================================================================== + DONE(5.08103 SEC) : LOCAL POTENTIAL + DONE(5.06469 SEC) : LOCAL POTENTIAL + DONE(4.94531 SEC) : LOCAL POTENTIAL + SELF-CONSISTENT: + ====================================================================== + DONE(4.98855 SEC) : LOCAL POTENTIAL + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + DONE(5.02746 SEC) : LOCAL POTENTIAL + ====================================================================== ====================================================================== + SELF-CONSISTENT: + ====================================================================== + + SELF-CONSISTENT: + ====================================================================== + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + DONE(5.00061 SEC) : LOCAL POTENTIAL + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + DONE(5.18616 SEC) : LOCAL POTENTIAL + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + START CHARGE : atomic + START CHARGE : atomic + START CHARGE : atomic + START CHARGE : atomic + START CHARGE : atomic + START CHARGE : atomic + DONE(5.30369 SEC) : LOCAL POTENTIAL + DONE(5.29478 SEC) : LOCAL POTENTIAL + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + START CHARGE : atomic + START CHARGE : atomic + START CHARGE : atomic + START CHARGE : atomic + START CHARGE : atomic + START CHARGE : atomic + START CHARGE : atomic diff --git a/tests/02_NAO_Gamma/002_NO_GO_AF/abc.output b/tests/02_NAO_Gamma/002_NO_GO_AF/abc.output new file mode 100644 index 0000000000..0492f05eb6 --- /dev/null +++ b/tests/02_NAO_Gamma/002_NO_GO_AF/abc.output @@ -0,0 +1,209 @@ + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 11:01:03 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 11:01:03 2025 + MAKE THE DIR : OUT.autotest/ + MAKE THE DIR : OUT.autotest/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 9 * 9 * 9 + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 9 * 9 * 9 + DONE(0.15009 SEC) : SETUP UNITCELL + DONE(0.150433 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE + 2 Gamma 1 1 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe1 4s2p2d1f-6au 27 1 + Fe2 4s2p2d1f-6au 27 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.15897 SEC) : SETUP UNITCELL + DONE(0.159301 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE + 2 Gamma 1 1 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe1 4s2p2d1f-6au 27 1 + Fe2 4s2p2d1f-6au 27 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.16045 SEC) : INIT PLANEWAVE + DONE(0.165729 SEC) : INIT PLANEWAVE + DONE(1.58467 SEC) : LOCAL POTENTIAL + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + DONE(1.67466 SEC) : LOCAL POTENTIAL + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + DONE(1.87483 SEC) : INIT SCF + DONE(1.93465 SEC) : INIT SCF + ITER TMAG AMAG ETOT/eV EDIFF/eV DRHO TIME/s + GV1 6.60e-14 7.81e+00 -6.23671637e+03 0.00000000e+00 5.8887e-01 1.01 + ITER TMAG AMAG ETOT/eV EDIFF/eV DRHO TIME/s + GV1 6.60e-14 7.81e+00 -6.23671637e+03 0.00000000e+00 5.8887e-01 1.12 + GV2 -6.84e-13 7.85e+00 -6.23943131e+03 -2.71494303e+00 3.5216e-01 0.60 + GV2 -6.84e-13 7.85e+00 -6.23943131e+03 -2.71494303e+00 3.5216e-01 0.63 + GV3 3.61e-14 7.96e+00 -6.24152299e+03 -2.09167551e+00 2.4216e-01 0.64 + GV3 3.61e-14 7.96e+00 -6.24152299e+03 -2.09167551e+00 2.4216e-01 0.66 + GV4 2.17e-13 7.96e+00 -6.24225020e+03 -7.27217149e-01 1.2842e-01 0.68 + GV4 2.17e-13 7.96e+00 -6.24225020e+03 -7.27217149e-01 1.2842e-01 0.65 + GV5 4.79e-13 7.88e+00 -6.24217480e+03 7.54012415e-02 9.3930e-02 0.71 + GV5 4.79e-13 7.88e+00 -6.24217480e+03 7.54012415e-02 9.3930e-02 0.71 + GV6 -5.30e-13 7.95e+00 -6.24294132e+03 -7.66521509e-01 3.7416e-02 0.69 + GV6 -5.30e-13 7.95e+00 -6.24294132e+03 -7.66521509e-01 3.7416e-02 0.76 + GV7 -8.85e-13 7.94e+00 -6.24290785e+03 3.34776273e-02 2.4650e-02 0.65 + GV7 -8.85e-13 7.94e+00 -6.24290785e+03 3.34776273e-02 2.4650e-02 0.74 + GV8 4.10e-12 7.94e+00 -6.24290191e+03 5.93072630e-03 1.3503e-02 0.59 + GV8 4.10e-12 7.94e+00 -6.24290191e+03 5.93072630e-03 1.3503e-02 0.66 + GV9 -2.34e-10 7.93e+00 -6.24292411e+03 -2.21978311e-02 6.6193e-04 0.51 + GV9 -2.34e-10 7.93e+00 -6.24292411e+03 -2.21978311e-02 6.6193e-04 0.70 + GV10 4.11e-09 7.92e+00 -6.24292089e+03 3.22369370e-03 5.0303e-03 0.50 + GV11 -9.67e-08 7.93e+00 -6.24291749e+03 3.39732874e-03 5.1182e-03 0.66 + GV10 4.11e-09 7.92e+00 -6.24292089e+03 3.22369370e-03 5.0303e-03 0.71 + GV11 -9.67e-08 7.93e+00 -6.24291749e+03 3.39732874e-03 5.1182e-03 0.70 + GV12 1.13e-06 7.92e+00 -6.24292439e+03 -6.90163285e-03 5.6073e-04 0.80 + GV12 1.13e-06 7.92e+00 -6.24292439e+03 -6.90163285e-03 5.6073e-04 0.68 + GV13 -1.14e-05 7.92e+00 -6.24292423e+03 1.61135602e-04 3.4282e-04 0.66 + GV13 -1.14e-05 7.92e+00 -6.24292423e+03 1.61135602e-04 3.4282e-04 0.67 + GV14 1.53e-04 7.93e+00 -6.24292406e+03 1.76640054e-04 8.9737e-05 0.69 + GV14 1.53e-04 7.93e+00 -6.24292406e+03 1.76640054e-04 8.9737e-05 0.63 + GV15 -1.37e-04 7.93e+00 -6.24292402e+03 3.39898513e-05 4.3702e-05 0.76 + GV15 -1.37e-04 7.93e+00 -6.24292402e+03 3.39898513e-05 4.3702e-05 0.68 + GV16 -1.40e-05 7.93e+00 -6.24292401e+03 7.78626094e-06 3.5405e-05 0.72 + GV16 -1.40e-05 7.93e+00 -6.24292401e+03 7.78626094e-06 3.5405e-05 0.68 + GV17 -1.39e-05 7.93e+00 -6.24292399e+03 2.57976310e-05 2.2967e-06 0.72 + GV17 -1.39e-05 7.93e+00 -6.24292399e+03 2.57976310e-05 2.2967e-06 0.70 + GV18 -8.08e-06 7.93e+00 -6.24292399e+03 5.50857115e-07 1.3450e-06 0.72 + GV18 -8.08e-06 7.93e+00 -6.24292399e+03 5.50857115e-07 1.3450e-06 0.69 + GV19 -3.18e-06 7.93e+00 -6.24292399e+03 4.56943834e-07 3.1798e-07 0.71 + +TIME STATISTICS +---------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +---------------------------------------------------------------------- + total 15.02 11 1.37 100.00 + Driver atomic_world 15.02 1 15.02 100.00 + ESolver_KS_LCAO before_all_runners 1.64 1 1.64 10.95 + Ions opt_ions 13.32 1 13.32 88.68 + ESolver_KS runner 13.32 1 13.32 88.68 + ESolver_KS_LCAO before_scf 0.24 1 0.24 1.63 + PW_Basis_Sup recip2real 0.47 185 0.00 3.10 + PW_Basis_Sup gathers_scatterp 6.23 93 0.07 41.48 + Potential init_pot 0.20 1 0.20 1.33 + Potential cal_veff 4.72 20 0.24 31.45 + PW_Basis_Sup real2recip 0.42 202 0.00 2.78 + PotXC cal_veff 4.61 20 0.23 30.70 + XC_Functional v_xc 4.61 20 0.23 30.66 + HSolverLCAO solve 7.97 19 0.42 53.09 + HamiltLCAO updateHk 3.55 38 0.09 23.65 + OperatorLCAO init 3.36 114 0.03 22.40 + EkineticNew contributeHR 0.17 38 0.00 1.16 + EkineticNew calculate_HR 0.17 1 0.17 1.16 + Veff contributeHR 3.23 38 0.09 21.51 + Gint cal_gint_vl 3.23 38 0.09 21.51 + HSolverLCAO hamiltSolvePsiK 0.54 38 0.01 3.57 + ElecStateLCAO psiToRho 3.87 19 0.20 25.75 + Gint cal_gint_rho 3.83 19 0.20 25.49 + Gint transfer_dm_2d_to_gint 0.82 19 0.04 5.47 + Charge_Mixing mix_rho 0.32 18 0.02 2.15 +---------------------------------------------------------------------- + + + START Time : Fri Jul 11 11:01:03 2025 + FINISH Time : Fri Jul 11 11:01:18 2025 + TOTAL Time : 15 + SEE INFORMATION IN : OUT.autotest/ + GV19 -3.18e-06 7.93e+00 -6.24292399e+03 4.56943834e-07 3.1798e-07 0.70 + +TIME STATISTICS +---------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +---------------------------------------------------------------------- + total 15.43 11 1.40 100.00 + Driver atomic_world 15.43 1 15.43 100.00 + ESolver_KS_LCAO before_all_runners 1.55 1 1.55 10.02 + Ions opt_ions 13.83 1 13.83 89.58 + ESolver_KS runner 13.83 1 13.83 89.57 + ESolver_KS_LCAO before_scf 0.28 1 0.28 1.79 + PW_Basis_Sup recip2real 0.41 185 0.00 2.65 + PW_Basis_Sup gathers_scatterp 6.53 93 0.07 42.29 + Potential init_pot 0.23 1 0.23 1.48 + Potential cal_veff 5.00 20 0.25 32.38 + PW_Basis_Sup real2recip 0.44 202 0.00 2.83 + PotXC cal_veff 4.83 20 0.24 31.31 + XC_Functional v_xc 4.82 20 0.24 31.22 + HSolverLCAO solve 8.26 19 0.43 53.50 + HamiltLCAO updateHk 3.66 38 0.10 23.70 + OperatorLCAO init 3.46 114 0.03 22.42 + OverlapNew calculate_SR 0.17 1 0.17 1.09 + EkineticNew contributeHR 0.18 38 0.00 1.15 + EkineticNew calculate_HR 0.18 1 0.18 1.15 + Veff contributeHR 3.29 38 0.09 21.33 + Gint cal_gint_vl 3.29 38 0.09 21.33 + HSolverLCAO hamiltSolvePsiK 0.52 38 0.01 3.38 + ElecStateLCAO psiToRho 4.05 19 0.21 26.22 + Gint cal_gint_rho 4.00 19 0.21 25.93 + Gint transfer_dm_2d_to_gint 0.84 19 0.04 5.47 + Charge_Mixing mix_rho 0.30 18 0.02 1.95 +---------------------------------------------------------------------- + + + START Time : Fri Jul 11 11:01:03 2025 + FINISH Time : Fri Jul 11 11:01:18 2025 + TOTAL Time : 15 + SEE INFORMATION IN : OUT.autotest/ diff --git a/tests/02_NAO_Gamma/002_NO_GO_AF/mpi1.output b/tests/02_NAO_Gamma/002_NO_GO_AF/mpi1.output new file mode 100644 index 0000000000..99a817ba7c --- /dev/null +++ b/tests/02_NAO_Gamma/002_NO_GO_AF/mpi1.output @@ -0,0 +1,106 @@ + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 11:02:01 2025 + MAKE THE DIR : OUT.autotest/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 9 * 9 * 9 + DONE(0.194927 SEC) : SETUP UNITCELL + DONE(0.195278 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE + 2 Gamma 1 1 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe1 4s2p2d1f-6au 27 1 + Fe2 4s2p2d1f-6au 27 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.196408 SEC) : INIT PLANEWAVE + DONE(1.74643 SEC) : LOCAL POTENTIAL + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + DONE(2.03388 SEC) : INIT SCF + ITER TMAG AMAG ETOT/eV EDIFF/eV DRHO TIME/s + GV1 6.60e-14 7.81e+00 -6.23671637e+03 0.00000000e+00 5.8887e-01 1.06 + GV2 -6.84e-13 7.85e+00 -6.23943131e+03 -2.71494303e+00 3.5216e-01 0.61 + GV3 3.61e-14 7.96e+00 -6.24152299e+03 -2.09167551e+00 2.4216e-01 0.64 + GV4 2.17e-13 7.96e+00 -6.24225020e+03 -7.27217149e-01 1.2842e-01 0.71 + GV5 4.79e-13 7.88e+00 -6.24217480e+03 7.54012415e-02 9.3930e-02 0.43 + GV6 -5.30e-13 7.95e+00 -6.24294132e+03 -7.66521509e-01 3.7416e-02 0.68 + GV7 -8.85e-13 7.94e+00 -6.24290785e+03 3.34776273e-02 2.4650e-02 0.86 + GV8 4.10e-12 7.94e+00 -6.24290191e+03 5.93072630e-03 1.3503e-02 0.79 + GV9 -2.34e-10 7.93e+00 -6.24292411e+03 -2.21978311e-02 6.6193e-04 0.59 + GV10 4.11e-09 7.92e+00 -6.24292089e+03 3.22369370e-03 5.0303e-03 0.45 + GV11 -9.67e-08 7.93e+00 -6.24291749e+03 3.39732874e-03 5.1182e-03 0.50 + GV12 1.13e-06 7.92e+00 -6.24292439e+03 -6.90163285e-03 5.6073e-04 0.56 + GV13 -1.14e-05 7.92e+00 -6.24292423e+03 1.61135602e-04 3.4282e-04 0.54 + GV14 1.53e-04 7.93e+00 -6.24292406e+03 1.76640054e-04 8.9737e-05 0.59 + GV15 -1.37e-04 7.93e+00 -6.24292402e+03 3.39898513e-05 4.3702e-05 0.54 + GV16 -1.40e-05 7.93e+00 -6.24292401e+03 7.78626094e-06 3.5405e-05 0.65 + GV17 -1.39e-05 7.93e+00 -6.24292399e+03 2.57976310e-05 2.2967e-06 0.73 + GV18 -8.08e-06 7.93e+00 -6.24292399e+03 5.50857115e-07 1.3450e-06 0.82 + GV19 -3.18e-06 7.93e+00 -6.24292399e+03 4.56943834e-07 3.1798e-07 0.63 + +TIME STATISTICS +---------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +---------------------------------------------------------------------- + total 14.49 11 1.32 100.00 + Driver atomic_world 14.49 1 14.49 100.00 + ESolver_KS_LCAO before_all_runners 1.70 1 1.70 11.73 + Ions opt_ions 12.72 1 12.72 87.81 + ESolver_KS runner 12.72 1 12.72 87.81 + ESolver_KS_LCAO before_scf 0.27 1 0.27 1.86 + PW_Basis_Sup recip2real 0.34 185 0.00 2.32 + PW_Basis_Sup gathers_scatterp 6.04 93 0.06 41.71 + Potential init_pot 0.20 1 0.20 1.40 + Potential cal_veff 4.43 20 0.22 30.55 + PW_Basis_Sup real2recip 0.34 202 0.00 2.34 + PotXC cal_veff 4.30 20 0.21 29.66 + XC_Functional v_xc 4.30 20 0.21 29.64 + HSolverLCAO solve 7.76 19 0.41 53.54 + HamiltLCAO updateHk 3.48 38 0.09 24.03 + OperatorLCAO init 3.29 114 0.03 22.70 + OverlapNew calculate_SR 0.17 1 0.17 1.20 + EkineticNew contributeHR 0.19 38 0.01 1.32 + EkineticNew calculate_HR 0.19 1 0.19 1.32 + Veff contributeHR 3.11 38 0.08 21.49 + Gint cal_gint_vl 3.11 38 0.08 21.49 + HSolverLCAO hamiltSolvePsiK 0.55 38 0.01 3.77 + ElecStateLCAO psiToRho 3.72 19 0.20 25.68 + Gint cal_gint_rho 3.62 19 0.19 25.01 + Gint transfer_dm_2d_to_gint 0.78 19 0.04 5.41 + Charge_Mixing mix_rho 0.25 18 0.01 1.72 + Broyden_Mixing tem_cal_coef 0.18 18 0.01 1.26 +---------------------------------------------------------------------- + + + START Time : Fri Jul 11 11:02:01 2025 + FINISH Time : Fri Jul 11 11:02:16 2025 + TOTAL Time : 15 + SEE INFORMATION IN : OUT.autotest/ diff --git a/tests/02_NAO_Gamma/002_NO_GO_AF/mpi2.output b/tests/02_NAO_Gamma/002_NO_GO_AF/mpi2.output new file mode 100644 index 0000000000..3e4b48a50b --- /dev/null +++ b/tests/02_NAO_Gamma/002_NO_GO_AF/mpi2.output @@ -0,0 +1,211 @@ + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 11:03:00 2025 + + ABACUS v3.9.0.9 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800) + + Fri Jul 11 11:03:00 2025 + MAKE THE DIR : OUT.autotest/ + MAKE THE DIR : OUT.autotest/ + RUNNING WITH DEVICE : RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz +CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 9 * 9 * 9 + DONE(0.137662 SEC) : SETUP UNITCELL + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 9 * 9 * 9 + DONE(0.140849 SEC) : SETUP UNITCELL + DONE( DONE(0.153843 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE + 2 Gamma 1 1 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe1 4s2p2d1f-6au 27 1 + Fe2 4s2p2d1f-6au 27 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- +0.14164 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS NBASE + 2 Gamma 1 1 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe1 4s2p2d1f-6au 27 1 + Fe2 4s2p2d1f-6au 27 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.155443 SEC) : INIT PLANEWAVE + DONE(0.150685 SEC) : INIT PLANEWAVE + DONE(1.59938 SEC) : LOCAL POTENTIAL + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + DONE(1.75803 SEC) : LOCAL POTENTIAL + ====================================================================== + SELF-CONSISTENT: + ====================================================================== + START CHARGE : atomic + DONE(1.93006 SEC) : INIT SCF + DONE(2.12055 SEC) : INIT SCF + ITER TMAG AMAG ETOT/eV EDIFF/eV DRHO TIME/s + GV1 6.60e-14 7.81e+00 -6.23671637e+03 0.00000000e+00 5.8887e-01 1.26 + ITER TMAG AMAG ETOT/eV EDIFF/eV DRHO TIME/s + GV1 6.60e-14 7.81e+00 -6.23671637e+03 0.00000000e+00 5.8887e-01 1.11 + GV2 -6.84e-13 7.85e+00 -6.23943131e+03 -2.71494303e+00 3.5216e-01 0.33 + GV3 3.61e-14 7.96e+00 -6.24152299e+03 -2.09167551e+00 2.4216e-01 0.16 + GV2 -6.84e-13 7.85e+00 -6.23943131e+03 -2.71494303e+00 3.5216e-01 0.69 + GV4 2.17e-13 7.96e+00 -6.24225020e+03 -7.27217149e-01 1.2842e-01 0.20 + GV5 4.79e-13 7.88e+00 -6.24217480e+03 7.54012415e-02 9.3930e-02 0.47 + GV3 3.61e-14 7.96e+00 -6.24152299e+03 -2.09167551e+00 2.4216e-01 0.62 + GV6 -5.30e-13 7.95e+00 -6.24294132e+03 -7.66521509e-01 3.7416e-02 0.22 + GV7 -8.85e-13 7.94e+00 -6.24290785e+03 3.34776273e-02 2.4650e-02 0.16 + GV8 4.10e-12 7.94e+00 -6.24290191e+03 5.93072630e-03 1.3503e-02 0.30 + GV4 2.17e-13 7.96e+00 -6.24225020e+03 -7.27217149e-01 1.2842e-01 0.74 + GV9 -2.34e-10 7.93e+00 -6.24292411e+03 -2.21978311e-02 6.6193e-04 0.34 + GV10 4.11e-09 7.92e+00 -6.24292089e+03 3.22369370e-03 5.0303e-03 0.28 + GV11 -9.67e-08 7.93e+00 -6.24291749e+03 3.39732874e-03 5.1182e-03 0.28 + GV5 4.79e-13 7.88e+00 -6.24217480e+03 7.54012415e-02 9.3930e-02 0.73 + GV12 1.13e-06 7.92e+00 -6.24292439e+03 -6.90163285e-03 5.6073e-04 0.31 + GV13 -1.14e-05 7.92e+00 -6.24292423e+03 1.61135602e-04 3.4282e-04 0.18 + GV6 -5.30e-13 7.95e+00 -6.24294132e+03 -7.66521509e-01 3.7416e-02 0.66 + GV14 1.53e-04 7.93e+00 -6.24292406e+03 1.76640054e-04 8.9737e-05 0.16 + GV15 -1.37e-04 7.93e+00 -6.24292402e+03 3.39898513e-05 4.3702e-05 0.16 + GV16 -1.40e-05 7.93e+00 -6.24292401e+03 7.78626094e-06 3.5405e-05 0.18 + GV17 -1.39e-05 7.93e+00 -6.24292399e+03 2.57976310e-05 2.2967e-06 0.22 + GV7 -8.85e-13 7.94e+00 -6.24290785e+03 3.34776273e-02 2.4650e-02 0.68 + GV18 -8.08e-06 7.93e+00 -6.24292399e+03 5.50857115e-07 1.3450e-06 0.16 + GV19 -3.18e-06 7.93e+00 -6.24292399e+03 4.56943834e-07 3.1798e-07 0.23 + +TIME STATISTICS +---------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +---------------------------------------------------------------------- + total 7.60 11 0.69 100.00 + Driver atomic_world 7.60 1 7.60 100.00 + ESolver_KS_LCAO before_all_runners 1.72 1 1.72 22.62 + NOrbital_Lm extra_uniform 0.08 18 0.00 1.00 + Ions opt_ions 5.83 1 5.83 76.66 + ESolver_KS runner 5.83 1 5.83 76.66 + ESolver_KS_LCAO before_scf 0.35 1 0.35 4.58 + PW_Basis_Sup recip2real 0.17 185 0.00 2.24 + PW_Basis_Sup gathers_scatterp 2.35 93 0.03 30.94 + Potential init_pot 0.28 1 0.28 3.65 + Potential cal_veff 1.94 20 0.10 25.48 + PW_Basis_Sup real2recip 0.14 202 0.00 1.80 + PotXC cal_veff 1.88 20 0.09 24.66 + XC_Functional v_xc 1.87 20 0.09 24.63 + HSolverLCAO solve 3.63 19 0.19 47.68 + HamiltLCAO updateHk 1.78 38 0.05 23.38 + OperatorLCAO init 1.51 114 0.01 19.91 + OverlapNew calculate_SR 0.19 1 0.19 2.53 + EkineticNew contributeHR 0.24 38 0.01 3.18 + EkineticNew calculate_HR 0.24 1 0.24 3.18 + Veff contributeHR 1.32 38 0.03 17.37 + Gint cal_gint_vl 1.32 38 0.03 17.37 + HSolverLCAO hamiltSolvePsiK 0.24 38 0.01 3.11 + ElecStateLCAO psiToRho 1.61 19 0.08 21.15 + Gint cal_gint_rho 1.58 19 0.08 20.76 + Gint transfer_dm_2d_to_gint 0.38 19 0.02 5.03 + Charge_Mixing mix_rho 0.12 18 0.01 1.56 +---------------------------------------------------------------------- + + + START Time : Fri Jul 11 11:03:00 2025 + FINISH Time : Fri Jul 11 11:03:08 2025 + TOTAL Time : 8 + SEE INFORMATION IN : OUT.autotest/ + GV8 4.10e-12 7.94e+00 -6.24290191e+03 5.93072630e-03 1.3503e-02 0.69 + GV9 -2.34e-10 7.93e+00 -6.24292411e+03 -2.21978311e-02 6.6193e-04 0.67 + GV10 4.11e-09 7.92e+00 -6.24292089e+03 3.22369370e-03 5.0303e-03 0.69 + GV11 -9.67e-08 7.93e+00 -6.24291749e+03 3.39732874e-03 5.1182e-03 0.68 + GV12 1.13e-06 7.92e+00 -6.24292439e+03 -6.90163285e-03 5.6073e-04 0.63 + GV13 -1.14e-05 7.92e+00 -6.24292423e+03 1.61135602e-04 3.4282e-04 0.53 + GV14 1.53e-04 7.93e+00 -6.24292406e+03 1.76640054e-04 8.9737e-05 0.57 + GV15 -1.37e-04 7.93e+00 -6.24292402e+03 3.39898513e-05 4.3702e-05 0.60 + GV16 -1.40e-05 7.93e+00 -6.24292401e+03 7.78626094e-06 3.5405e-05 0.65 + GV17 -1.39e-05 7.93e+00 -6.24292399e+03 2.57976310e-05 2.2967e-06 0.60 + GV18 -8.08e-06 7.93e+00 -6.24292399e+03 5.50857115e-07 1.3450e-06 0.65 + GV19 -3.18e-06 7.93e+00 -6.24292399e+03 4.56943834e-07 3.1798e-07 0.66 + +TIME STATISTICS +---------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +---------------------------------------------------------------------- + total 15.01 11 1.36 100.00 + Driver atomic_world 15.01 1 15.01 100.00 + ESolver_KS_LCAO before_all_runners 1.58 1 1.58 10.50 + Ions opt_ions 13.37 1 13.37 89.11 + ESolver_KS runner 13.37 1 13.37 89.11 + ESolver_KS_LCAO before_scf 0.31 1 0.31 2.09 + PW_Basis_Sup recip2real 0.45 185 0.00 2.98 + PW_Basis_Sup gathers_scatterp 6.37 93 0.07 42.44 + Potential init_pot 0.25 1 0.25 1.67 + Potential cal_veff 4.80 20 0.24 32.01 + PW_Basis_Sup real2recip 0.33 202 0.00 2.17 + PotXC cal_veff 4.69 20 0.23 31.24 + XC_Functional v_xc 4.67 20 0.23 31.15 + HSolverLCAO solve 7.98 19 0.42 53.17 + HamiltLCAO updateHk 3.65 38 0.10 24.32 + OperatorLCAO init 3.44 114 0.03 22.89 + OverlapNew calculate_SR 0.20 1 0.20 1.31 + EkineticNew contributeHR 0.21 38 0.01 1.41 + EkineticNew calculate_HR 0.21 1 0.21 1.41 + Veff contributeHR 3.21 38 0.08 21.40 + Gint cal_gint_vl 3.21 38 0.08 21.40 + HSolverLCAO hamiltSolvePsiK 0.50 38 0.01 3.32 + ElecStateLCAO psiToRho 3.83 19 0.20 25.52 + Gint cal_gint_rho 3.79 19 0.20 25.24 + Gint transfer_dm_2d_to_gint 0.80 19 0.04 5.36 + Charge_Mixing mix_rho 0.31 18 0.02 2.07 +---------------------------------------------------------------------- + + + START Time : Fri Jul 11 11:03:00 2025 + FINISH Time : Fri Jul 11 11:03:15 2025 + TOTAL Time : 15 + SEE INFORMATION IN : OUT.autotest/ diff --git a/tests/04_LJ_DP/test.sum b/tests/04_LJ_DP/test.sum new file mode 100644 index 0000000000..9a1d2eeb8a --- /dev/null +++ b/tests/04_LJ_DP/test.sum @@ -0,0 +1,21 @@ +01_LJ_Anderson 1 +02_LJ_Berendsen 1 +03_LJ_FIRE 1 +04_LJ_Langevin 1 +05_LJ_MSST 1 +06_LJ_NHC_NVT 1 +07_LJ_NPT_aniso_none 1 +08_LJ_NPT_aniso_xy 1 +09_LJ_NPT_aniso_xz 1 +10_LJ_NPT_aniso_yz 1 +11_LJ_NPT_iso 1 +12_LJ_NPT_tri 1 +13_LJ_NVE 1 +14_LJ_rescale_v 1 +15_LJ_rescaling 1 +16_LJ_RE_rule1 1 +17_LJ_CR_multi_ele 1 +18_LJ_single_rule2 1 +19_LJ_RE_stop 1 +20_LJ_dry_run 1 + diff --git a/tests/07_OFDFT/test.sum b/tests/07_OFDFT/test.sum new file mode 100644 index 0000000000..28ab3e7b67 --- /dev/null +++ b/tests/07_OFDFT/test.sum @@ -0,0 +1,30 @@ +01_OF_OP_CG1 0 +02_OF_OP_CG2 0 +03_OF_OP_TN 0 +04_OF_KE_CPN5 0 +05_OF_KE_LKT 0 +06_OF_KE_MPN 0 +07_OF_KE_TF 0 +08_OF_KE_TF+ 0 +09_OF_KE_WT 0 +10_OF_KE_vW 0 +11_OF_TF_weight 0 +12_OF_WT_HOLD 0 +13_OF_WT_RHO0 0 +14_OF_WT_alphabeta 0 +15_OF_WT_readKernel 0 +16_OF_vW_weight 0 +17_OF_CO_Energy 0 +18_OF_CO_Potential 0 +19_OF_FFT_fullpw_off 0 +20_OF_FFT_fullpwdim_1 0 +21_OF_FFT_fullpwdim_2 0 +22_OF_LibxcPBE 0 +23_OF_LPS 0 +24_OF_out_elf 0 +25_OF_MD_LDA 0 +26_OF_MD_LibxcPBE 0 +27_OF_CR_LDA 0 +28_OF_KE_XWM 0 +29_OF_XWM_para 0 + diff --git a/tests/08_EXX/51_GO_LR/KPT b/tests/08_EXX/51_GO_LR/KPT new file mode 100644 index 0000000000..c289c0158a --- /dev/null +++ b/tests/08_EXX/51_GO_LR/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/Testing/Temporary/CTestCostData.txt b/tests/Testing/Temporary/CTestCostData.txt new file mode 100644 index 0000000000..ed97d539c0 --- /dev/null +++ b/tests/Testing/Temporary/CTestCostData.txt @@ -0,0 +1 @@ +--- diff --git a/tests/integrate/102_PW_BPCG/Single_job.sh b/tests/integrate/102_PW_BPCG/Single_job.sh new file mode 100755 index 0000000000..6b8f141d1d --- /dev/null +++ b/tests/integrate/102_PW_BPCG/Single_job.sh @@ -0,0 +1,21 @@ +#!/bin/bash + +#input parameter: + #none: run and check for this example; + #debug: copy the scripts to debug, then run and check this example; + #other: run this example and generate reference file. + +if test -z $1 +then + echo "Run this example and check!" + ./../tools/run_check.sh +elif [ $1 == "debug" ] +then + echo "Begin debug!" + cp ../tools/run_check.sh ./ + cp ../tools/catch_properties.sh ./ + ./run_check.sh debug +else + echo "Generate file result.ref ." + ./../tools/run_check.sh $1 +fi diff --git a/tests/integrate/102_PW_BPCG/compare.py b/tests/integrate/102_PW_BPCG/compare.py new file mode 100644 index 0000000000..ad91b46e73 --- /dev/null +++ b/tests/integrate/102_PW_BPCG/compare.py @@ -0,0 +1,53 @@ +import numpy as np + +# Function to parse a complex matrix from a file +def parse_complex_matrix(file_path): + matrix = [] + with open(file_path, 'r') as file: + for line in file: + # Split each line into elements + elements = line.strip().split() + row = [] + for element in elements: + # Remove parentheses and split into real and imaginary parts + real, imag = element.strip('()').split(',') + # Convert to complex number + row.append(complex(float(real), float(imag))) + matrix.append(row) + return np.array(matrix) + +# Function to write a complex matrix to a file +def write_complex_matrix(matrix, file_path): + with open(file_path, 'w') as file: + for row in matrix: + # Format each element as (x,y) + formatted_row = ' '.join(f"({z.real},{z.imag})" for z in row) + file.write(formatted_row + '\n') + +# File paths +einsum_file = 'einsum.log' +gemm_file = 'gemm.log' +output_file = 'difference.log' + +# Parse matrices from files +matrix1 = parse_complex_matrix(einsum_file) +matrix2 = parse_complex_matrix(gemm_file) + +# Check if matrices have the same shape +if matrix1.shape != matrix2.shape: + print("Error: Matrices must have the same shape.") +else: + # Compute the difference + difference_matrix = matrix1 - matrix2 + + # Write the difference matrix to a new file + write_complex_matrix(difference_matrix, output_file) + + # Compute the modulus of the difference matrix + modulus_matrix = np.abs(difference_matrix) + + # Find the maximum modulus value + max_modulus = np.max(modulus_matrix) + + # Output the result + print(f"The maximum modulus of the difference is: {max_modulus}") \ No newline at end of file diff --git a/tests/integrate/102_PW_BPCG/einsum.cal b/tests/integrate/102_PW_BPCG/einsum.cal new file mode 100644 index 0000000000..36e9e68555 --- /dev/null +++ b/tests/integrate/102_PW_BPCG/einsum.cal @@ -0,0 +1,161 @@ + + ABACUS v3.9.0 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: a3350b782 (Tue Jan 7 12:22:04 2025 +0800) + + Tue Jan 7 18:07:01 2025 + MAKE THE DIR : OUT.autotest/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 5 for As: [Ar] 3d10 4s2 4p3 + Warning: the number of valence electrons in pseudopotential > 3 for Ga: [Ar] 3d10 4s2 4p1 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 32 * 32 * 32 + UNIFORM GRID DIM(BIG) : 32 * 32 * 32 + DONE(0.0488302 SEC) : SETUP UNITCELL + DONE(0.0760216 SEC) : SYMMETRY + DONE(0.15594 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 1 2 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + As 1 + Ga 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.157473 SEC) : INIT PLANEWAVE + DONE(0.165361 SEC) : LOCAL POTENTIAL + DONE(0.208275 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.83203 + DONE(0.343751 SEC) : INIT BASIS + ------------------------------------------- + SELF-CONSISTENT : + ------------------------------------------- + START CHARGE : atomic + DONE(0.396427 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + BP1 -4.87034163e+03 0.00000000e+00 1.5460e+00 2.98 + BP2 -4.86916143e+03 1.18019678e+00 3.9329e-01 0.50 + BP3 -4.86973383e+03 -5.72395752e-01 1.3864e-02 0.50 + BP4 -4.86974312e+03 -9.29127258e-03 1.2900e-03 0.51 + BP5 -4.86974610e+03 -2.97544046e-03 1.8253e-04 0.50 + BP6 -4.86974692e+03 -8.21243618e-04 2.8490e-05 0.50 + BP7 -4.86974704e+03 -1.19989218e-04 2.7652e-06 0.50 + BP8 -4.86974705e+03 -1.34835372e-05 2.3258e-07 0.50 + BP9 -4.86974705e+03 -9.00152184e-07 2.4552e-08 0.50 +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -12195.7862561946 -99.1605215878 -142.3885247745 + -99.1605215878 -12240.6526500093 -52.1875974710 + -142.3885247745 -52.1875974710 -12217.1795161578 +---------------------------------------------------------------- + TOTAL-PRESSURE: -12217.872807 KBAR + +TIME STATISTICS +----------------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------------------------------- + total 7.54 17 0.44 100.00 + Driver reading 0.01 1 0.01 0.17 + Input_Conv Convert 0.00 1 0.00 0.01 + Driver driver_line 7.52 1 7.52 99.83 + UnitCell check_tau 0.00 1 0.00 0.00 + PW_Basis_Sup setuptransform 0.00 1 0.00 0.01 + PW_Basis_Sup distributeg 0.00 1 0.00 0.00 + mymath heapsort 0.00 4 0.00 0.01 + Charge_Mixing init_mixing 0.00 2 0.00 0.00 + Symmetry analy_sys 0.03 1 0.03 0.36 + PW_Basis_K setuptransform 0.00 1 0.00 0.01 + PW_Basis_K distributeg 0.00 1 0.00 0.00 + PW_Basis setup_struc_factor 0.00 1 0.00 0.01 + ppcell_vl init_vloc 0.01 1 0.01 0.07 + ppcell_vnl init 0.00 1 0.00 0.04 + ppcell_vnl init_vnl 0.04 1 0.04 0.53 + WF_atomic init_at_1 0.14 1 0.14 1.80 + wavefunc wfcinit 0.00 1 0.00 0.00 + Ions opt_ions 7.19 1 7.19 95.41 + ESolver_KS_PW runner 7.04 1 7.04 93.47 + ESolver_KS_PW before_scf 0.05 1 0.05 0.70 + H_Ewald_pw compute_ewald 0.00 1 0.00 0.00 + Charge set_rho_core 0.01 1 0.01 0.09 + PW_Basis_Sup recip2real 0.03 83 0.00 0.35 + PW_Basis_Sup gathers_scatterp 0.00 83 0.00 0.05 + Charge atomic_rho 0.01 2 0.01 0.17 + Potential init_pot 0.01 1 0.01 0.18 + Potential update_from_charge 0.11 10 0.01 1.42 + Potential cal_fixed_v 0.00 1 0.00 0.01 + PotLocal cal_fixed_v 0.00 1 0.00 0.01 + Potential cal_v_eff 0.11 10 0.01 1.41 + H_Hartree_pw v_hartree 0.01 10 0.00 0.10 + PW_Basis_Sup real2recip 0.03 107 0.00 0.37 + PW_Basis_Sup gatherp_scatters 0.00 107 0.00 0.03 + PotXC cal_v_eff 0.10 10 0.01 1.30 + XC_Functional v_xc 0.11 12 0.01 1.52 + Potential interpolate_vrs 0.00 10 0.00 0.00 + Symmetry rhog_symmetry 0.03 10 0.00 0.44 + Symmetry group fft grids 0.02 10 0.00 0.24 + PSIInit initialize_psi 0.02 1 0.02 0.27 + Nonlocal getvnl 0.07 80 0.00 0.89 + pp_cell_vnl getvnl 0.07 80 0.00 0.89 + Structure_Factor get_sk 0.00 112 0.00 0.06 + WF_atomic atomic_wfc 0.01 8 0.00 0.07 + ESolver_KS_PW hamilt2density_single 6.87 9 0.76 91.17 + HSolverPW solve 6.83 9 0.76 90.68 + DavSubspace hpsi_func 4.85 568 0.01 64.28 + Operator hPsi 4.84 568 0.01 64.27 + Operator EkineticPW 0.02 568 0.00 0.27 + Operator VeffPW 4.58 568 0.01 60.75 + PW_Basis_K recip2real 2.44 15360 0.00 32.44 + PW_Basis_K gathers_scatterp 0.28 15360 0.00 3.66 + PW_Basis_K real2recip 2.06 13632 0.00 27.35 + PW_Basis_K gatherp_scatters 0.10 13632 0.00 1.32 + Operator NonlocalPW 0.24 568 0.00 3.24 + Nonlocal add_nonlocal_pp 0.12 568 0.00 1.53 + ElecStatePW psiToRho 0.30 9 0.03 3.96 + Charge_Mixing get_drho 0.01 9 0.00 0.07 + Charge_Mixing inner_product_recip_rho 0.00 9 0.00 0.00 + Charge mix_rho 0.01 8 0.00 0.11 + Charge Broyden_mixing 0.00 8 0.00 0.04 + Charge_Mixing inner_product_recip_hartree 0.00 56 0.00 0.02 + ModuleIO write_rhog 0.00 1 0.00 0.02 + ESolver_KS_PW after_scf 0.01 1 0.01 0.10 + Forces cal_force 0.04 1 0.04 0.48 + Forces cal_force_loc 0.00 1 0.00 0.01 + Forces cal_force_ew 0.00 1 0.00 0.01 + Forces cal_force_nl 0.01 1 0.01 0.19 + FS_Nonlocal_tools cal_becp 0.04 8 0.01 0.55 + Forces cal_force_cc 0.01 1 0.01 0.20 + Forces cal_force_scc 0.01 1 0.01 0.08 + Stress_PW cal_stress 0.11 1 0.11 1.46 + Stress_Func stress_kin 0.00 1 0.00 0.03 + Stress_Func stress_har 0.00 1 0.00 0.01 + Stress_Func stress_ewa 0.00 1 0.00 0.01 + Stress_Func stress_gga 0.01 1 0.01 0.07 + Stress_Func stress_loc 0.01 1 0.01 0.13 + Stress_Func stress_cc 0.02 1 0.02 0.31 + Stress_Func stress_nl 0.07 1 0.07 0.91 + ModuleIO write_istate_info 0.00 1 0.00 0.01 +----------------------------------------------------------------------------- + + + START Time : Tue Jan 7 18:07:01 2025 + FINISH Time : Tue Jan 7 18:07:09 2025 + TOTAL Time : 8 + SEE INFORMATION IN : OUT.autotest/ diff --git a/tests/integrate/102_PW_BPCG/gemm.cal b/tests/integrate/102_PW_BPCG/gemm.cal new file mode 100644 index 0000000000..8e3f9b35ee --- /dev/null +++ b/tests/integrate/102_PW_BPCG/gemm.cal @@ -0,0 +1,161 @@ + + ABACUS v3.9.0 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: a3350b782 (Tue Jan 7 12:22:04 2025 +0800) + + Tue Jan 7 18:09:57 2025 + MAKE THE DIR : OUT.autotest/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 5 for As: [Ar] 3d10 4s2 4p3 + Warning: the number of valence electrons in pseudopotential > 3 for Ga: [Ar] 3d10 4s2 4p1 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 32 * 32 * 32 + UNIFORM GRID DIM(BIG) : 32 * 32 * 32 + DONE(0.0514952 SEC) : SETUP UNITCELL + DONE(0.0790204 SEC) : SYMMETRY + DONE(0.16066 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS THREADS + 1 8 1 2 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + As 1 + Ga 1 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.162666 SEC) : INIT PLANEWAVE + DONE(0.170381 SEC) : LOCAL POTENTIAL + DONE(0.211703 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 3.83203 + DONE(0.349986 SEC) : INIT BASIS + ------------------------------------------- + SELF-CONSISTENT : + ------------------------------------------- + START CHARGE : atomic + DONE(0.401978 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + BP1 -4.87034283e+03 0.00000000e+00 1.5458e+00 2.90 + BP2 -4.86916133e+03 1.18150562e+00 3.9333e-01 0.49 + BP3 -4.86973385e+03 -5.72525918e-01 1.3860e-02 0.49 + BP4 -4.86974312e+03 -9.26488385e-03 1.2916e-03 0.51 + BP5 -4.86974610e+03 -2.97898150e-03 1.8226e-04 0.49 + BP6 -4.86974692e+03 -8.20696910e-04 2.8486e-05 0.49 + BP7 -4.86974704e+03 -1.19916307e-04 2.7617e-06 0.49 + BP8 -4.86974705e+03 -1.34653176e-05 2.3253e-07 0.49 + BP9 -4.86974705e+03 -9.01024573e-07 2.4537e-08 0.49 +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -12195.7869044040 -99.1607731502 -142.3886998732 + -99.1607731502 -12240.6532418543 -52.1878819509 + -142.3886998732 -52.1878819509 -12217.1801521772 +---------------------------------------------------------------- + TOTAL-PRESSURE: -12217.873433 KBAR + +TIME STATISTICS +----------------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------------------------------- + total 7.40 17 0.44 100.00 + Driver reading 0.01 1 0.01 0.16 + Input_Conv Convert 0.00 1 0.00 0.01 + Driver driver_line 7.39 1 7.39 99.83 + UnitCell check_tau 0.00 1 0.00 0.00 + PW_Basis_Sup setuptransform 0.00 1 0.00 0.01 + PW_Basis_Sup distributeg 0.00 1 0.00 0.00 + mymath heapsort 0.00 4 0.00 0.01 + Charge_Mixing init_mixing 0.00 2 0.00 0.00 + Symmetry analy_sys 0.03 1 0.03 0.37 + PW_Basis_K setuptransform 0.00 1 0.00 0.02 + PW_Basis_K distributeg 0.00 1 0.00 0.00 + PW_Basis setup_struc_factor 0.00 1 0.00 0.01 + ppcell_vl init_vloc 0.01 1 0.01 0.07 + ppcell_vnl init 0.00 1 0.00 0.04 + ppcell_vnl init_vnl 0.04 1 0.04 0.52 + WF_atomic init_at_1 0.14 1 0.14 1.87 + wavefunc wfcinit 0.00 1 0.00 0.00 + Ions opt_ions 7.05 1 7.05 95.24 + ESolver_KS_PW runner 6.90 1 6.90 93.27 + ESolver_KS_PW before_scf 0.05 1 0.05 0.70 + H_Ewald_pw compute_ewald 0.00 1 0.00 0.00 + Charge set_rho_core 0.01 1 0.01 0.09 + PW_Basis_Sup recip2real 0.03 83 0.00 0.35 + PW_Basis_Sup gathers_scatterp 0.00 83 0.00 0.05 + Charge atomic_rho 0.01 2 0.01 0.17 + Potential init_pot 0.01 1 0.01 0.18 + Potential update_from_charge 0.10 10 0.01 1.41 + Potential cal_fixed_v 0.00 1 0.00 0.01 + PotLocal cal_fixed_v 0.00 1 0.00 0.01 + Potential cal_v_eff 0.10 10 0.01 1.40 + H_Hartree_pw v_hartree 0.01 10 0.00 0.10 + PW_Basis_Sup real2recip 0.03 107 0.00 0.37 + PW_Basis_Sup gatherp_scatters 0.00 107 0.00 0.03 + PotXC cal_v_eff 0.10 10 0.01 1.29 + XC_Functional v_xc 0.11 12 0.01 1.51 + Potential interpolate_vrs 0.00 10 0.00 0.00 + Symmetry rhog_symmetry 0.03 10 0.00 0.44 + Symmetry group fft grids 0.02 10 0.00 0.24 + PSIInit initialize_psi 0.02 1 0.02 0.27 + Nonlocal getvnl 0.07 80 0.00 0.90 + pp_cell_vnl getvnl 0.07 80 0.00 0.90 + Structure_Factor get_sk 0.00 112 0.00 0.06 + WF_atomic atomic_wfc 0.01 8 0.00 0.07 + ESolver_KS_PW hamilt2density_single 6.73 9 0.75 90.98 + HSolverPW solve 6.70 9 0.74 90.48 + DavSubspace hpsi_func 4.76 568 0.01 64.34 + Operator hPsi 4.76 568 0.01 64.33 + Operator EkineticPW 0.02 568 0.00 0.28 + Operator VeffPW 4.50 568 0.01 60.77 + PW_Basis_K recip2real 2.42 15360 0.00 32.63 + PW_Basis_K gathers_scatterp 0.27 15360 0.00 3.63 + PW_Basis_K real2recip 2.01 13632 0.00 27.20 + PW_Basis_K gatherp_scatters 0.10 13632 0.00 1.31 + Operator NonlocalPW 0.24 568 0.00 3.27 + Nonlocal add_nonlocal_pp 0.11 568 0.00 1.53 + ElecStatePW psiToRho 0.30 9 0.03 4.02 + Charge_Mixing get_drho 0.01 9 0.00 0.07 + Charge_Mixing inner_product_recip_rho 0.00 9 0.00 0.00 + Charge mix_rho 0.01 8 0.00 0.11 + Charge Broyden_mixing 0.00 8 0.00 0.04 + Charge_Mixing inner_product_recip_hartree 0.00 56 0.00 0.02 + ModuleIO write_rhog 0.00 1 0.00 0.03 + ESolver_KS_PW after_scf 0.01 1 0.01 0.10 + Forces cal_force 0.04 1 0.04 0.49 + Forces cal_force_loc 0.00 1 0.00 0.01 + Forces cal_force_ew 0.00 1 0.00 0.01 + Forces cal_force_nl 0.01 1 0.01 0.19 + FS_Nonlocal_tools cal_becp 0.04 8 0.01 0.56 + Forces cal_force_cc 0.01 1 0.01 0.19 + Forces cal_force_scc 0.01 1 0.01 0.08 + Stress_PW cal_stress 0.11 1 0.11 1.49 + Stress_Func stress_kin 0.00 1 0.00 0.03 + Stress_Func stress_har 0.00 1 0.00 0.01 + Stress_Func stress_ewa 0.00 1 0.00 0.01 + Stress_Func stress_gga 0.01 1 0.01 0.07 + Stress_Func stress_loc 0.01 1 0.01 0.13 + Stress_Func stress_cc 0.02 1 0.02 0.31 + Stress_Func stress_nl 0.07 1 0.07 0.93 + ModuleIO write_istate_info 0.00 1 0.00 0.02 +----------------------------------------------------------------------------- + + + START Time : Tue Jan 7 18:09:57 2025 + FINISH Time : Tue Jan 7 18:10:04 2025 + TOTAL Time : 7 + SEE INFORMATION IN : OUT.autotest/ diff --git a/tests/integrate/102_PW_BPCG/res1.ref b/tests/integrate/102_PW_BPCG/res1.ref new file mode 100644 index 0000000000..f6a31aaf79 --- /dev/null +++ b/tests/integrate/102_PW_BPCG/res1.ref @@ -0,0 +1,8 @@ +etotref -4869.7470519225025782 +etotperatomref -2434.8735259613 +totalforceref 5.200620 +totalstressref 37241.049879 +pointgroupref C_1 +spacegroupref C_1 +nksibzref 8 +totaltimeref 94.22 diff --git a/tests/integrate/102_PW_BPCG/stress.txt b/tests/integrate/102_PW_BPCG/stress.txt new file mode 100644 index 0000000000..389c67e1b2 --- /dev/null +++ b/tests/integrate/102_PW_BPCG/stress.txt @@ -0,0 +1,3 @@ + -12195.9092961221 -99.1665388560 -142.3952425761 + -99.1665388560 -12240.7738585419 -52.1901434813 + -142.3952425761 -52.1901434813 -12217.3028988883 diff --git a/tests/integrate/103_PW_15_CS_CF_bspline/scc.txt b/tests/integrate/103_PW_15_CS_CF_bspline/scc.txt new file mode 100644 index 0000000000..0ff16f34bc --- /dev/null +++ b/tests/integrate/103_PW_15_CS_CF_bspline/scc.txt @@ -0,0 +1,24 @@ +(0.864927,0) 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(9.4407,0) (-4.06696,-2.81817) (3.73795,-3.95826) +(0.0433686,0.00549255) (0.11969,-0.244519) (-0.246933,0.180271) (-0.0797111,-0.349905) (0.197604,0.225044) (-0.300443,-0.380678) (-0.015795,0.191197) (0.180216,-0.0621743) (0.470753,0.143748) (0.0658289,0.200456) (-0.475733,0.508656) (0.0539199,-0.0931202) (0.0505993,-0.074864) (0.341599,0.953575) (-0.675011,-0.235731) (0.209244,-0.349185) (-0.196952,-0.310309) (-0.0854598,0.182539) (-0.287275,-0.591452) (-0.220736,-0.0353802) (-0.194797,0.325377) (-0.568652,0.302633) (9.06246,0) (-3.1391,4.67958) +(0.431902,0.271307) (-0.216105,0.300115) (-0.0271914,0.587324) (0.140559,0.292983) (0.155738,-0.0181135) (0.293264,0.454625) (0.4169,0.063022) (-0.346336,-0.200202) (-0.43932,0.123904) (-0.0618357,-0.595653) (-0.271805,-0.401137) (-0.787393,-0.120547) (0.226728,0.302447) (-0.333411,-0.436005) (-0.270894,0.286124) (-0.656083,0.0661273) (-0.208017,-0.0227525) (-0.211986,0.515792) (0.130389,0.371044) (-0.151306,0.522535) (0.422742,-0.259598) (0.322647,0.506652) (-0.165195,-0.412742) (9.35938,0) diff --git a/tests/integrate/106_PW_KK_chargemixing/scf.out b/tests/integrate/106_PW_KK_chargemixing/scf.out new file mode 100644 index 0000000000..e091e03a15 --- /dev/null +++ b/tests/integrate/106_PW_KK_chargemixing/scf.out @@ -0,0 +1,51 @@ + + ABACUS v3.9.0.3 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 42e098cae (Mon Apr 14 15:53:52 2025 +0800) + + Sat May 3 08:48:12 2025 + MAKE THE DIR : OUT.test_kerker/ + RUNNING WITH DEVICE : GPU / NVIDIA GeForce RTX 3090 + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 3 for Al: [Ne] 3s2 3p1 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 24 * 24 * 24 + UNIFORM GRID DIM(BIG) : 24 * 24 * 24 + DONE(0.224963 SEC) : SETUP UNITCELL + + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + + This Mixing mode is not implemended yet,coming soon. + CHECK IN FILE : OUT.test_kerker/warning.log + + For detailed manual of ABACUS, please see the website + https://abacus.deepmodeling.com + For any questions, propose issues on the website + https://github.com/deepmodeling/abacus-develop/issues + --------------------------------------------------------- + !NOTICE! + --------------------------------------------------------- + +TIME STATISTICS +-------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +-------------------------------------------------------------- + total 0.23 3 0.08 100.00 + Driver reading 0.12 1 0.12 54.58 + unitcell check_atomic_stru 0.02 1 0.02 7.24 + PW_Basis_Sup setuptransform 0.06 1 0.06 25.10 +-------------------------------------------------------------- + + See output information in : OUT.test_kerker/ diff --git a/tests/integrate/107_PW_CHG_mismatch/kpoints b/tests/integrate/107_PW_CHG_mismatch/kpoints new file mode 100644 index 0000000000..3998ea1c2e --- /dev/null +++ b/tests/integrate/107_PW_CHG_mismatch/kpoints @@ -0,0 +1,10 @@ + nkstot now = 1 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 1.0000 + + nkstot = 1 ibzkpt +K-POINTS REDUCTION ACCORDING TO SYMMETRY + KPT DIRECT_X DIRECT_Y DIRECT_Z IBZ DIRECT_X DIRECT_Y DIRECT_Z + 1 0.00000000 0.00000000 0.00000000 1 0.00000000 0.00000000 0.00000000 + diff --git a/tests/integrate/107_PW_OBOD_MemSaver/kpoints b/tests/integrate/107_PW_OBOD_MemSaver/kpoints new file mode 100644 index 0000000000..e760c8604d --- /dev/null +++ b/tests/integrate/107_PW_OBOD_MemSaver/kpoints @@ -0,0 +1,10 @@ + nkstot now = 6 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.50000000 0.50000000 0.50000000 1.0000 + 2 0.40000000 0.40000000 0.40000000 1.0000 + 3 0.30000000 0.30000000 0.30000000 1.0000 + 4 0.20000000 0.20000000 0.20000000 1.0000 + 5 0.10000000 0.10000000 0.10000000 1.0000 + 6 0.00000000 0.00000000 0.00000000 1.0000 + diff --git a/tests/integrate/107_PW_OB_outputbands/kpoints b/tests/integrate/107_PW_OB_outputbands/kpoints new file mode 100644 index 0000000000..e760c8604d --- /dev/null +++ b/tests/integrate/107_PW_OB_outputbands/kpoints @@ -0,0 +1,10 @@ + nkstot now = 6 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.50000000 0.50000000 0.50000000 1.0000 + 2 0.40000000 0.40000000 0.40000000 1.0000 + 3 0.30000000 0.30000000 0.30000000 1.0000 + 4 0.20000000 0.20000000 0.20000000 1.0000 + 5 0.10000000 0.10000000 0.10000000 1.0000 + 6 0.00000000 0.00000000 0.00000000 1.0000 + diff --git a/tests/integrate/107_PW_OD_outputdos/kpoints b/tests/integrate/107_PW_OD_outputdos/kpoints new file mode 100644 index 0000000000..e760c8604d --- /dev/null +++ b/tests/integrate/107_PW_OD_outputdos/kpoints @@ -0,0 +1,10 @@ + nkstot now = 6 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.50000000 0.50000000 0.50000000 1.0000 + 2 0.40000000 0.40000000 0.40000000 1.0000 + 3 0.30000000 0.30000000 0.30000000 1.0000 + 4 0.20000000 0.20000000 0.20000000 1.0000 + 5 0.10000000 0.10000000 0.10000000 1.0000 + 6 0.00000000 0.00000000 0.00000000 1.0000 + diff --git a/tests/integrate/107_PW_W90/kpoints b/tests/integrate/107_PW_W90/kpoints new file mode 100644 index 0000000000..cf9c4855ae --- /dev/null +++ b/tests/integrate/107_PW_W90/kpoints @@ -0,0 +1,68 @@ + nkstot now = 64 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 0.0156 + 2 0.00000000 0.25000000 0.00000000 0.0156 + 3 0.00000000 0.50000000 0.00000000 0.0156 + 4 0.00000000 0.75000000 0.00000000 0.0156 + 5 0.25000000 0.00000000 0.00000000 0.0156 + 6 0.25000000 0.25000000 0.00000000 0.0156 + 7 0.25000000 0.50000000 0.00000000 0.0156 + 8 0.25000000 0.75000000 0.00000000 0.0156 + 9 0.50000000 0.00000000 0.00000000 0.0156 + 10 0.50000000 0.25000000 0.00000000 0.0156 + 11 0.50000000 0.50000000 0.00000000 0.0156 + 12 0.50000000 0.75000000 0.00000000 0.0156 + 13 0.75000000 0.00000000 0.00000000 0.0156 + 14 0.75000000 0.25000000 0.00000000 0.0156 + 15 0.75000000 0.50000000 0.00000000 0.0156 + 16 0.75000000 0.75000000 0.00000000 0.0156 + 17 0.00000000 0.00000000 0.25000000 0.0156 + 18 0.00000000 0.25000000 0.25000000 0.0156 + 19 0.00000000 0.50000000 0.25000000 0.0156 + 20 0.00000000 0.75000000 0.25000000 0.0156 + 21 0.25000000 0.00000000 0.25000000 0.0156 + 22 0.25000000 0.25000000 0.25000000 0.0156 + 23 0.25000000 0.50000000 0.25000000 0.0156 + 24 0.25000000 0.75000000 0.25000000 0.0156 + 25 0.50000000 0.00000000 0.25000000 0.0156 + 26 0.50000000 0.25000000 0.25000000 0.0156 + 27 0.50000000 0.50000000 0.25000000 0.0156 + 28 0.50000000 0.75000000 0.25000000 0.0156 + 29 0.75000000 0.00000000 0.25000000 0.0156 + 30 0.75000000 0.25000000 0.25000000 0.0156 + 31 0.75000000 0.50000000 0.25000000 0.0156 + 32 0.75000000 0.75000000 0.25000000 0.0156 + 33 0.00000000 0.00000000 0.50000000 0.0156 + 34 0.00000000 0.25000000 0.50000000 0.0156 + 35 0.00000000 0.50000000 0.50000000 0.0156 + 36 0.00000000 0.75000000 0.50000000 0.0156 + 37 0.25000000 0.00000000 0.50000000 0.0156 + 38 0.25000000 0.25000000 0.50000000 0.0156 + 39 0.25000000 0.50000000 0.50000000 0.0156 + 40 0.25000000 0.75000000 0.50000000 0.0156 + 41 0.50000000 0.00000000 0.50000000 0.0156 + 42 0.50000000 0.25000000 0.50000000 0.0156 + 43 0.50000000 0.50000000 0.50000000 0.0156 + 44 0.50000000 0.75000000 0.50000000 0.0156 + 45 0.75000000 0.00000000 0.50000000 0.0156 + 46 0.75000000 0.25000000 0.50000000 0.0156 + 47 0.75000000 0.50000000 0.50000000 0.0156 + 48 0.75000000 0.75000000 0.50000000 0.0156 + 49 0.00000000 0.00000000 0.75000000 0.0156 + 50 0.00000000 0.25000000 0.75000000 0.0156 + 51 0.00000000 0.50000000 0.75000000 0.0156 + 52 0.00000000 0.75000000 0.75000000 0.0156 + 53 0.25000000 0.00000000 0.75000000 0.0156 + 54 0.25000000 0.25000000 0.75000000 0.0156 + 55 0.25000000 0.50000000 0.75000000 0.0156 + 56 0.25000000 0.75000000 0.75000000 0.0156 + 57 0.50000000 0.00000000 0.75000000 0.0156 + 58 0.50000000 0.25000000 0.75000000 0.0156 + 59 0.50000000 0.50000000 0.75000000 0.0156 + 60 0.50000000 0.75000000 0.75000000 0.0156 + 61 0.75000000 0.00000000 0.75000000 0.0156 + 62 0.75000000 0.25000000 0.75000000 0.0156 + 63 0.75000000 0.50000000 0.75000000 0.0156 + 64 0.75000000 0.75000000 0.75000000 0.0156 + diff --git a/tests/integrate/107test_outWfcPw_k2/INPUT b/tests/integrate/107test_outWfcPw_k2/INPUT new file mode 100644 index 0000000000..0f3ff5851e --- /dev/null +++ b/tests/integrate/107test_outWfcPw_k2/INPUT @@ -0,0 +1,22 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB + +device cpu + +#Parameters (2.Iteration) +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type pw + +out_wfc_pw 1 + +pw_seed 1 diff --git a/tests/integrate/107test_outWfcPw_k2/KPT b/tests/integrate/107test_outWfcPw_k2/KPT new file mode 100644 index 0000000000..f5f7f4ec34 --- /dev/null +++ b/tests/integrate/107test_outWfcPw_k2/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/107test_outWfcPw_k2/STRU b/tests/integrate/107test_outWfcPw_k2/STRU new file mode 100644 index 0000000000..0041740d12 --- /dev/null +++ b/tests/integrate/107test_outWfcPw_k2/STRU @@ -0,0 +1,19 @@ +ATOMIC_SPECIES +Si 14 Si_ONCV_PBE-1.0.upf upf201 + +LATTICE_CONSTANT +10.2 // add lattice constant + +LATTICE_VECTORS +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 + +ATOMIC_POSITIONS +Direct + +Si // Element type +0.0 // magnetism +2 +0.00 0.00 0.00 1 1 1 +0.25 0.25 0.25 1 1 1 diff --git a/tests/integrate/107test_outWfcPw_k2/jd b/tests/integrate/107test_outWfcPw_k2/jd new file mode 100644 index 0000000000..34d0b67a53 --- /dev/null +++ b/tests/integrate/107test_outWfcPw_k2/jd @@ -0,0 +1 @@ +GPU version / test the output of wfc_pw, and verify the maximum absolute coefficient diff --git a/tests/integrate/107test_outWfcPw_k2/result.ref b/tests/integrate/107test_outWfcPw_k2/result.ref new file mode 100644 index 0000000000..75e833385b --- /dev/null +++ b/tests/integrate/107test_outWfcPw_k2/result.ref @@ -0,0 +1,12 @@ +etotref -197.1405644417894 +etotperatomref -98.5702822209 +Max_wfc_1 0.8113 +Max_wfc_2 0.4031 +Max_wfc_3 0.4073 +Max_wfc_4 0.3141 +Max_wfc_5 0.4158 +Max_wfc_6 0.4405 +pointgroupref T_d +spacegroupref O_h +nksibzref 1 +totaltimeref 0.37 diff --git a/tests/integrate/117_PW_out_pot_nscf/kpoints b/tests/integrate/117_PW_out_pot_nscf/kpoints new file mode 100644 index 0000000000..b1f54a392e --- /dev/null +++ b/tests/integrate/117_PW_out_pot_nscf/kpoints @@ -0,0 +1,19 @@ + nkstot now = 3 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 0.1250 + 2 0.50000000 0.50000000 0.50000000 0.5000 + 3 0.50000000 0.50000000 0.00000000 0.3750 + + nkstot = 8 ibzkpt +K-POINTS REDUCTION ACCORDING TO SYMMETRY + KPT DIRECT_X DIRECT_Y DIRECT_Z IBZ DIRECT_X DIRECT_Y DIRECT_Z + 1 0.00000000 0.00000000 0.00000000 1 0.00000000 0.00000000 0.00000000 + 2 0.50000000 0.00000000 0.00000000 2 0.50000000 0.50000000 0.50000000 + 3 0.00000000 0.50000000 0.00000000 2 0.50000000 0.50000000 0.50000000 + 4 0.50000000 0.50000000 0.00000000 3 0.50000000 0.50000000 0.00000000 + 5 0.00000000 0.00000000 0.50000000 2 0.50000000 0.50000000 0.50000000 + 6 0.50000000 0.00000000 0.50000000 3 0.50000000 0.50000000 0.00000000 + 7 0.00000000 0.50000000 0.50000000 3 0.50000000 0.50000000 0.00000000 + 8 0.50000000 0.50000000 0.50000000 2 0.50000000 0.50000000 0.50000000 + diff --git a/tests/integrate/118_PW_CHG_BINARY/kpoints b/tests/integrate/118_PW_CHG_BINARY/kpoints new file mode 100644 index 0000000000..d0794a1fdd --- /dev/null +++ b/tests/integrate/118_PW_CHG_BINARY/kpoints @@ -0,0 +1,24 @@ + nkstot now = 8 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 0.1250 + 2 0.50000000 0.00000000 0.00000000 0.1250 + 3 0.00000000 0.50000000 0.00000000 0.1250 + 4 0.50000000 0.50000000 0.00000000 0.1250 + 5 0.00000000 0.00000000 0.50000000 0.1250 + 6 0.50000000 0.00000000 0.50000000 0.1250 + 7 0.00000000 0.50000000 0.50000000 0.1250 + 8 0.50000000 0.50000000 0.50000000 0.1250 + + nkstot = 8 ibzkpt +K-POINTS REDUCTION ACCORDING TO SYMMETRY + KPT DIRECT_X DIRECT_Y DIRECT_Z IBZ DIRECT_X DIRECT_Y DIRECT_Z + 1 0.00000000 0.00000000 0.00000000 1 0.00000000 0.00000000 0.00000000 + 2 0.50000000 0.00000000 0.00000000 2 0.50000000 0.00000000 0.00000000 + 3 0.00000000 0.50000000 0.00000000 3 0.00000000 0.50000000 0.00000000 + 4 0.50000000 0.50000000 0.00000000 4 0.50000000 0.50000000 0.00000000 + 5 0.00000000 0.00000000 0.50000000 5 0.00000000 0.00000000 0.50000000 + 6 0.50000000 0.00000000 0.50000000 6 0.50000000 0.00000000 0.50000000 + 7 0.00000000 0.50000000 0.50000000 7 0.00000000 0.50000000 0.50000000 + 8 0.50000000 0.50000000 0.50000000 8 0.50000000 0.50000000 0.50000000 + diff --git a/tests/integrate/118_PW_WFC_BINARY/kpoints b/tests/integrate/118_PW_WFC_BINARY/kpoints new file mode 100644 index 0000000000..f2a21d0ba2 --- /dev/null +++ b/tests/integrate/118_PW_WFC_BINARY/kpoints @@ -0,0 +1,12 @@ + nkstot now = 2 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 0.5000 + 2 0.00000000 0.00000000 0.50000000 0.5000 + + nkstot = 2 ibzkpt +K-POINTS REDUCTION ACCORDING TO SYMMETRY + KPT DIRECT_X DIRECT_Y DIRECT_Z IBZ DIRECT_X DIRECT_Y DIRECT_Z + 1 0.00000000 0.00000000 0.00000000 1 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.50000000 2 0.00000000 0.00000000 0.50000000 + diff --git a/tests/integrate/120_PW_KP_MD_MSST/kpoints b/tests/integrate/120_PW_KP_MD_MSST/kpoints new file mode 100644 index 0000000000..d0794a1fdd --- /dev/null +++ b/tests/integrate/120_PW_KP_MD_MSST/kpoints @@ -0,0 +1,24 @@ + nkstot now = 8 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 0.1250 + 2 0.50000000 0.00000000 0.00000000 0.1250 + 3 0.00000000 0.50000000 0.00000000 0.1250 + 4 0.50000000 0.50000000 0.00000000 0.1250 + 5 0.00000000 0.00000000 0.50000000 0.1250 + 6 0.50000000 0.00000000 0.50000000 0.1250 + 7 0.00000000 0.50000000 0.50000000 0.1250 + 8 0.50000000 0.50000000 0.50000000 0.1250 + + nkstot = 8 ibzkpt +K-POINTS REDUCTION ACCORDING TO SYMMETRY + KPT DIRECT_X DIRECT_Y DIRECT_Z IBZ DIRECT_X DIRECT_Y DIRECT_Z + 1 0.00000000 0.00000000 0.00000000 1 0.00000000 0.00000000 0.00000000 + 2 0.50000000 0.00000000 0.00000000 2 0.50000000 0.00000000 0.00000000 + 3 0.00000000 0.50000000 0.00000000 3 0.00000000 0.50000000 0.00000000 + 4 0.50000000 0.50000000 0.00000000 4 0.50000000 0.50000000 0.00000000 + 5 0.00000000 0.00000000 0.50000000 5 0.00000000 0.00000000 0.50000000 + 6 0.50000000 0.00000000 0.50000000 6 0.50000000 0.00000000 0.50000000 + 7 0.00000000 0.50000000 0.50000000 7 0.00000000 0.50000000 0.50000000 + 8 0.50000000 0.50000000 0.50000000 8 0.50000000 0.50000000 0.50000000 + diff --git a/tests/integrate/120_PW_KP_MD_NVT/kpoints b/tests/integrate/120_PW_KP_MD_NVT/kpoints new file mode 100644 index 0000000000..d0794a1fdd --- /dev/null +++ b/tests/integrate/120_PW_KP_MD_NVT/kpoints @@ -0,0 +1,24 @@ + nkstot now = 8 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 0.1250 + 2 0.50000000 0.00000000 0.00000000 0.1250 + 3 0.00000000 0.50000000 0.00000000 0.1250 + 4 0.50000000 0.50000000 0.00000000 0.1250 + 5 0.00000000 0.00000000 0.50000000 0.1250 + 6 0.50000000 0.00000000 0.50000000 0.1250 + 7 0.00000000 0.50000000 0.50000000 0.1250 + 8 0.50000000 0.50000000 0.50000000 0.1250 + + nkstot = 8 ibzkpt +K-POINTS REDUCTION ACCORDING TO SYMMETRY + KPT DIRECT_X DIRECT_Y DIRECT_Z IBZ DIRECT_X DIRECT_Y DIRECT_Z + 1 0.00000000 0.00000000 0.00000000 1 0.00000000 0.00000000 0.00000000 + 2 0.50000000 0.00000000 0.00000000 2 0.50000000 0.00000000 0.00000000 + 3 0.00000000 0.50000000 0.00000000 3 0.00000000 0.50000000 0.00000000 + 4 0.50000000 0.50000000 0.00000000 4 0.50000000 0.50000000 0.00000000 + 5 0.00000000 0.00000000 0.50000000 5 0.00000000 0.00000000 0.50000000 + 6 0.50000000 0.00000000 0.50000000 6 0.50000000 0.00000000 0.50000000 + 7 0.00000000 0.50000000 0.50000000 7 0.00000000 0.50000000 0.50000000 + 8 0.50000000 0.50000000 0.50000000 8 0.50000000 0.50000000 0.50000000 + diff --git a/tests/integrate/121_PW_kspacing/KPT b/tests/integrate/121_PW_kspacing/KPT new file mode 100644 index 0000000000..4fd38968a0 --- /dev/null +++ b/tests/integrate/121_PW_kspacing/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 1 0 0 0 diff --git a/tests/integrate/CASES_HSOLVER.txt b/tests/integrate/CASES_HSOLVER.txt new file mode 100644 index 0000000000..2dbf3c987a --- /dev/null +++ b/tests/integrate/CASES_HSOLVER.txt @@ -0,0 +1 @@ +102_PW_BPCG diff --git a/tests/integrate/CASES_OUT_WFC.txt b/tests/integrate/CASES_OUT_WFC.txt new file mode 100644 index 0000000000..2eee91a306 --- /dev/null +++ b/tests/integrate/CASES_OUT_WFC.txt @@ -0,0 +1 @@ +107_PW_outWfcPw_GPU \ No newline at end of file diff --git a/tests/integrate/test.sum b/tests/integrate/test.sum new file mode 100644 index 0000000000..8b13789179 --- /dev/null +++ b/tests/integrate/test.sum @@ -0,0 +1 @@ + diff --git a/tests/integrate/tools/sum_BAND_CHG_H2 b/tests/integrate/tools/sum_BAND_CHG_H2 new file mode 100755 index 0000000000..0609d3d7d6 Binary files /dev/null and b/tests/integrate/tools/sum_BAND_CHG_H2 differ diff --git a/tests/integrate/tools/sum_BAND_CHG_H2_cube b/tests/integrate/tools/sum_BAND_CHG_H2_cube new file mode 100755 index 0000000000..98128f28e6 Binary files /dev/null and b/tests/integrate/tools/sum_BAND_CHG_H2_cube differ diff --git a/tests/integrate/tools/sum_ENV_H2 b/tests/integrate/tools/sum_ENV_H2 new file mode 100755 index 0000000000..b6a8013175 Binary files /dev/null and b/tests/integrate/tools/sum_ENV_H2 differ diff --git a/tests/integrate/tools/sum_ENV_H2_cube b/tests/integrate/tools/sum_ENV_H2_cube new file mode 100755 index 0000000000..24d20d9ca2 Binary files /dev/null and b/tests/integrate/tools/sum_ENV_H2_cube differ diff --git a/tests/integrate/tools/sum_cube.exe b/tests/integrate/tools/sum_cube.exe new file mode 100755 index 0000000000..167654afa8 Binary files /dev/null and b/tests/integrate/tools/sum_cube.exe differ