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‎Testing/Temporary/CTestCostData.txt‎

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‎blas-test.md‎

Whitespace-only changes.

‎deps/LibComm‎

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Subproject commit ec984514b44480e98bd1578bcacca7a19c849724

‎deps/LibRI‎

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Subproject commit 553c91c0be1d60a86e7666f0502ef866c366c600

‎examples/02_scf/lcao_Cu/scf.output‎

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ABACUS v3.9.0.9
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Atomic-orbital Based Ab-initio Computation at UStc
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Website: http://abacus.ustc.edu.cn/
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Documentation: https://abacus.deepmodeling.com/
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Repository: https://github.com/abacusmodeling/abacus-develop
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https://github.com/deepmodeling/abacus-develop
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Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800)
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Fri Jul 11 10:29:09 2025
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ABACUS v3.9.0.9
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Atomic-orbital Based Ab-initio Computation at UStc
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Website: http://abacus.ustc.edu.cn/
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Documentation: https://abacus.deepmodeling.com/
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Repository: https://github.com/abacusmodeling/abacus-develop
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https://github.com/deepmodeling/abacus-develop
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Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800)
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Fri Jul 11 10:29:09 2025
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MAKE THE DIR : OUT.ABACUS/
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PROC 0 Please delete the file named by OUT.suffix !!!
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CAN NOT MAKE THE OUT DIR.......
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TIME STATISTICS
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-----------------------------------------------------
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CLASS_NAME NAME TIME/s CALLS AVG/s PER/%
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-----------------------------------------------------
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total 0.01 1 0.01 100.00
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-----------------------------------------------------
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See output information in : OUT.ABACUS/
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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Warning: The lattice vector is left-handed; a right-handed vector is prefered.
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz
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UNIFORM GRID DIM : 32 * 32 * 32
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UNIFORM GRID DIM(BIG): 8 * 8 * 8
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DONE(0.0245374 SEC) : SETUP UNITCELL
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DONE(0.0512807 SEC) : SYMMETRY
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DONE(0.128367 SEC) : INIT K-POINTS
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---------------------------------------------------------
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Self-consistent calculations for electrons
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---------------------------------------------------------
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SPIN KPOINTS PROCESSORS THREADS NBASE
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1 8 1 1 18
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---------------------------------------------------------
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Use Systematically Improvable Atomic bases
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---------------------------------------------------------
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ELEMENT ORBITALS NBASE NATOM XC
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Cu 2s2p2d-7au 18 1
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---------------------------------------------------------
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Initial plane wave basis and FFT box
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---------------------------------------------------------
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DONE(0.129951 SEC) : INIT PLANEWAVE
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DONE(0.232349 SEC) : LOCAL POTENTIAL
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======================================================================
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SELF-CONSISTENT:
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======================================================================
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START CHARGE : atomic
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DONE(0.257431 SEC) : INIT SCF

‎examples/02_scf/pw_Si2/cg-ntry.out‎

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ABACUS v3.9.0.15
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Atomic-orbital Based Ab-initio Computation at UStc
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Website: http://abacus.ustc.edu.cn/
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Documentation: https://abacus.deepmodeling.com/
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Repository: https://github.com/abacusmodeling/abacus-develop
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https://github.com/deepmodeling/abacus-develop
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Commit: 860ce0f38 (Thu Sep 25 18:15:52 2025 +0800)
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Sun Sep 28 01:11:50 2025
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MAKE THE DIR : OUT.cg_ntry/
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RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz (x2)
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WARNING: some of potential function is set to zero cause of less than 1e-30.
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UNIFORM GRID DIM : 36 * 36 * 36
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UNIFORM GRID DIM(BIG): 36 * 36 * 36
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DONE(0.0437164 SEC) : SETUP UNITCELL
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DONE(0.0705068 SEC) : SYMMETRY
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DONE(0.14729 SEC) : INIT K-POINTS
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---------------------------------------------------------
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Self-consistent calculations for electrons
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---------------------------------------------------------
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SPIN KPOINTS PROCESSORS THREADS
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1 8 1 4
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---------------------------------------------------------
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Use plane wave basis
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---------------------------------------------------------
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ELEMENT NATOM XC
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Si 2
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---------------------------------------------------------
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Initial plane wave basis and FFT box
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---------------------------------------------------------
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DONE(0.153786 SEC) : INIT PLANEWAVE
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DONE(0.157748 SEC) : LOCAL POTENTIAL
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DONE(0.168965 SEC) : NON-LOCAL POTENTIAL
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MEMORY FOR PSI (MB) : 3.62305
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DONE(0.180251 SEC) : INIT BASIS
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================================================================
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SELF-CONSISTENT:
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================================================================
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START CHARGE : atomic
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DONE(0.666637 SEC) : INIT SCF
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ITER ETOT/eV EDIFF/eV DRHO TIME/s
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CG1 -2.15455418e+02 0.00000000e+00 6.8509e-02 4.62
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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CG2 -2.15503134e+02 -4.77161657e-02 1.9163e-03 1.67
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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CG3 -2.15505578e+02 -2.44356181e-03 2.1974e-05 2.23
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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CG4 -2.15505696e+02 -1.18765650e-04 4.7574e-07 2.48
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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ntry = 0
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CG5 -2.15505698e+02 -2.05020361e-06 2.2014e-08 2.42
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TIME STATISTICS
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-----------------------------------------------------------------
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CLASS_NAME NAME TIME/s CALLS AVG/s PER/%
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-----------------------------------------------------------------
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total 14.10 17 0.83 100.00
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Driver atomic_world 14.10 1 14.10 100.00
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Relax_Driver relax_driver 13.92 1 13.92 98.71
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ESolver_KS runner 13.92 1 13.92 98.71
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ESolver_KS_PW before_scf 0.49 1 0.49 3.45
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PSIInit initialize_psi 0.46 1 0.46 3.24
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DiagoIterAssist diag_subspace 4.05 20 0.20 28.75
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Operator hPsi 11.64 2339 0.00 82.57
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Operator veff_pw 11.03 2339 0.00 78.25
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PW_Basis_K recip2real 6.80 3531 0.00 48.25
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PW_Basis_K real2recip 5.31 2859 0.00 37.64
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Operator nonlocal_pw 0.55 2339 0.00 3.87
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Nonlocal add_nonlocal_pp 0.43 2339 0.00 3.08
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DiagoAssist diag_subspace 4.05 20 0.20 28.76
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ESolver_KS_PW hamilt2rho_single 13.32 6 2.22 94.45
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HSolverPW solve 13.26 6 2.21 94.07
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HSolverPW solve_psik 11.96 48 0.25 84.84
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DiagoCG diag_once 10.20 48 0.21 72.38
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ElecStatePW psiToRho 1.27 6 0.21 9.03
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-----------------------------------------------------------------
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START Time : Sun Sep 28 01:11:50 2025
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FINISH Time : Sun Sep 28 01:12:04 2025
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TOTAL Time : 14
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SEE INFORMATION IN : OUT.cg_ntry/

‎examples/02_scf/pw_Si2/cg.out‎

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ABACUS v3.9.0.14
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Atomic-orbital Based Ab-initio Computation at UStc
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Website: http://abacus.ustc.edu.cn/
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Documentation: https://abacus.deepmodeling.com/
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Repository: https://github.com/abacusmodeling/abacus-develop
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https://github.com/deepmodeling/abacus-develop
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Commit: 002786e9f (Sat Sep 20 14:53:41 2025 +0800)
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Fri Sep 26 11:10:34 2025
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MAKE THE DIR : OUT.cg/
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RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz (x2)
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WARNING: some of potential function is set to zero cause of less than 1e-30.
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UNIFORM GRID DIM : 36 * 36 * 36
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UNIFORM GRID DIM(BIG): 36 * 36 * 36
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DONE(0.0573098 SEC) : SETUP UNITCELL
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DONE(0.0856557 SEC) : SYMMETRY
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DONE(0.167417 SEC) : INIT K-POINTS
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---------------------------------------------------------
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Self-consistent calculations for electrons
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---------------------------------------------------------
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SPIN KPOINTS PROCESSORS THREADS
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1 8 8 32
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---------------------------------------------------------
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Use plane wave basis
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---------------------------------------------------------
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ELEMENT NATOM XC
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Si 2
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---------------------------------------------------------
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Initial plane wave basis and FFT box
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---------------------------------------------------------
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DONE(0.169926 SEC) : INIT PLANEWAVE
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DONE(0.17137 SEC) : LOCAL POTENTIAL
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DONE(0.183837 SEC) : NON-LOCAL POTENTIAL
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MEMORY FOR PSI (MB) : 0.466553
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DONE(0.195448 SEC) : INIT BASIS
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================================================================
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SELF-CONSISTENT:
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================================================================
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START CHARGE : atomic
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DONE(0.256495 SEC) : INIT SCF
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ITER ETOT/eV EDIFF/eV DRHO TIME/s
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CG1 -2.15457234e+02 0.00000000e+00 6.8569e-02 0.56
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CG2 -2.15503372e+02 -4.61371898e-02 1.8978e-03 0.20
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CG3 -2.15505536e+02 -2.16417006e-03 2.1861e-05 0.25
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CG4 -2.15505697e+02 -1.60845184e-04 6.0180e-07 0.27
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CG5 -2.15505698e+02 -1.75455021e-06 1.4861e-08 0.27
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TIME STATISTICS
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---------------------------------------------------------------
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CLASS_NAME NAME TIME/s CALLS AVG/s PER/%
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---------------------------------------------------------------
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total 1.80 17 0.11 100.00
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Driver atomic_world 1.80 1 1.80 100.00
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Driver reading 0.02 1 0.02 1.09
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Symmetry analy_sys 0.03 1 0.03 1.57
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Relax_Driver relax_driver 1.60 1 1.60 89.13
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ESolver_KS runner 1.60 1 1.60 89.12
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ESolver_KS_PW before_scf 0.06 1 0.06 3.39
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PSIInit initialize_psi 0.05 1 0.05 2.76
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DiagoAssist diag_subspace 0.23 40 0.01 12.71
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Operator hPsi 1.29 2358 0.00 71.56
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Operator veff_pw 1.23 2358 0.00 68.41
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PW_Basis_K recip2real 0.73 3550 0.00 40.61
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PW_Basis_K real2recip 0.61 2878 0.00 33.63
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Operator nonlocal_pw 0.05 2358 0.00 2.64
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ESolver_KS_PW hamilt2rho_single 1.53 6 0.25 84.82
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HSolverPW solve 1.51 6 0.25 83.98
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HSolverPW solve_psik 1.39 48 0.03 77.01
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DiagoCG diag_once 1.20 48 0.03 66.80
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ElecStatePW psiToRho 0.12 6 0.02 6.78
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---------------------------------------------------------------
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START Time : Fri Sep 26 11:10:34 2025
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FINISH Time : Fri Sep 26 11:10:35 2025
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TOTAL Time : 1
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SEE INFORMATION IN : OUT.cg/

‎examples/02_scf/pw_Si2/cg2.out‎

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ABACUS v3.9.0.15
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4+
Atomic-orbital Based Ab-initio Computation at UStc
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6+
Website: http://abacus.ustc.edu.cn/
7+
Documentation: https://abacus.deepmodeling.com/
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Repository: https://github.com/abacusmodeling/abacus-develop
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https://github.com/deepmodeling/abacus-develop
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Commit: 860ce0f38 (Thu Sep 25 18:15:52 2025 +0800)
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Sun Sep 28 00:08:09 2025
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MAKE THE DIR : OUT.cg_new/
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RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz (x2)
15+
WARNING: some of potential function is set to zero cause of less than 1e-30.
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UNIFORM GRID DIM : 36 * 36 * 36
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UNIFORM GRID DIM(BIG): 36 * 36 * 36
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DONE(0.0437151 SEC) : SETUP UNITCELL
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DONE(0.0692912 SEC) : SYMMETRY
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DONE(0.14622 SEC) : INIT K-POINTS
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---------------------------------------------------------
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Self-consistent calculations for electrons
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---------------------------------------------------------
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SPIN KPOINTS PROCESSORS THREADS
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1 8 1 4
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---------------------------------------------------------
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Use plane wave basis
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---------------------------------------------------------
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ELEMENT NATOM XC
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Si 2
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---------------------------------------------------------
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Initial plane wave basis and FFT box
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---------------------------------------------------------
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DONE(0.152698 SEC) : INIT PLANEWAVE
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DONE(0.156751 SEC) : LOCAL POTENTIAL
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DONE(0.167649 SEC) : NON-LOCAL POTENTIAL
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MEMORY FOR PSI (MB) : 3.62305
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DONE(0.178299 SEC) : INIT BASIS
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================================================================
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SELF-CONSISTENT:
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================================================================
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START CHARGE : atomic
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DONE(0.668712 SEC) : INIT SCF
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ITER ETOT/eV EDIFF/eV DRHO TIME/s
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CG1 -2.15455418e+02 0.00000000e+00 6.8509e-02 4.59
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CG2 -2.15503134e+02 -4.77161657e-02 1.9163e-03 1.70
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CG3 -2.15505578e+02 -2.44356181e-03 2.1974e-05 2.23
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CG4 -2.15505696e+02 -1.18765650e-04 4.7574e-07 2.42
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CG5 -2.15505698e+02 -2.05020468e-06 2.2014e-08 2.37
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TIME STATISTICS
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-----------------------------------------------------------------
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CLASS_NAME NAME TIME/s CALLS AVG/s PER/%
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-----------------------------------------------------------------
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total 13.99 17 0.82 100.00
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Driver atomic_world 13.99 1 13.99 100.00
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Relax_Driver relax_driver 13.81 1 13.81 98.72
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ESolver_KS runner 13.81 1 13.81 98.72
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ESolver_KS_PW before_scf 0.49 1 0.49 3.51
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PSIInit initialize_psi 0.46 1 0.46 3.30
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DiagoIterAssist diag_subspace 4.02 20 0.20 28.73
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Operator hPsi 11.54 2339 0.00 82.52
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Operator veff_pw 10.88 2339 0.00 77.81
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PW_Basis_K recip2real 6.73 3531 0.00 48.12
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PW_Basis_K real2recip 5.23 2859 0.00 37.40
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Operator nonlocal_pw 0.60 2339 0.00 4.26
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Nonlocal add_nonlocal_pp 0.48 2339 0.00 3.45
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DiagoAssist diag_subspace 4.01 20 0.20 28.70
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ESolver_KS_PW hamilt2rho_single 13.20 6 2.20 94.39
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HSolverPW solve 13.15 6 2.19 94.00
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HSolverPW solve_psik 11.85 48 0.25 84.69
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DiagoCG diag_once 10.11 48 0.21 72.25
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ElecStatePW psiToRho 1.27 6 0.21 9.10
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-----------------------------------------------------------------
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START Time : Sun Sep 28 00:08:09 2025
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FINISH Time : Sun Sep 28 00:08:23 2025
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TOTAL Time : 14
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SEE INFORMATION IN : OUT.cg_new/

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