Feature: Add planewave parallization support for BPCG method #5849
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Cstandardlib
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Currently, BPCG converges under MPI multi-core conditions, but there is a slight difference in precision compared to single-core, which requires further investigation. Integrate test |
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Tests show that eigenvalues diverge at the very first round of iter:
DONE(0.387236 SEC) : INIT SCF
eigenvalue[0] = -1.59241
eigenvalue[1] = -1.59117
eigenvalue[2] = -1.58078
eigenvalue[3] = -1.57916
eigenvalue[4] = -1.57533
eigenvalue[5] = -0.337989
eigenvalue[6] = -0.202191
eigenvalue[7] = -0.196922
eigenvalue[8] = -0.172316
eigenvalue[9] = -0.166048
eigenvalue[10] = -0.157684
eigenvalue[11] = 0.560756
eigenvalue[12] = 0.619775
eigenvalue[13] = 0.673029
eigenvalue[14] = 0.684267
eigenvalue[15] = 0.967494
eigenvalue[16] = 0.988857
eigenvalue[17] = 1.02778
eigenvalue[18] = 1.19561
eigenvalue[19] = 1.449
eigenvalue[20] = 1.48429
eigenvalue[21] = 1.48959
eigenvalue[22] = 1.55905
eigenvalue[23] = 1.57068
DONE(0.385729 SEC) : INIT SCF
eigenvalue[0] = -1.5924
eigenvalue[1] = -1.59117
eigenvalue[2] = -1.58079
eigenvalue[3] = -1.57916
eigenvalue[4] = -1.57533
eigenvalue[5] = -0.337989
eigenvalue[6] = -0.202191
eigenvalue[7] = -0.196922
eigenvalue[8] = -0.172316
eigenvalue[9] = -0.166048
eigenvalue[10] = -0.157684
eigenvalue[11] = 0.560756
eigenvalue[12] = 0.619775
eigenvalue[13] = 0.673029
eigenvalue[14] = 0.684267
eigenvalue[15] = 0.96749
eigenvalue[16] = 0.988901
eigenvalue[17] = 1.02778
eigenvalue[18] = 1.19561
eigenvalue[19] = 1.44897
eigenvalue[20] = 1.48398
eigenvalue[21] = 1.49106
eigenvalue[22] = 1.55956
eigenvalue[23] = 1.5701and errors accumulate as the iter goes. |
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The bug stems from the |
Qianruipku
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Jan 13, 2025
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Please also change "mpirun -np 1" to "mpirun -np 4" in Autotest.sh and update results.ref?
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Output of 1: [ RUN ] 102_PW_BPCG
1: [ OK ] etotref
1: [ OK ] etotperatomref
1: [WARNING ] totalforceref cal=5.19522000 ref=5.19483000 deviation=-0.00039000
1: [WARNING ] totalstressref cal=37241.49490600 ref=37241.45334600 deviation=-0.04156000
1: [ OK ] pointgroupref
1: [ OK ] spacegroupref
1: [ OK ] nksibzrefUpdate reference value in |
Qianruipku
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Jan 13, 2025
mohanchen
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Jan 13, 2025
mohanchen
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Fisherd99
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Mar 31, 2025
…eling#5849) * Subsitute gemm for einsum in rotate_wf * Add planewave parallel support for inner-produce like gemm_op in bpcg * Add reduce for dot ops used in bpcg * Add reduce for manual inner product(for loop) ops used in bpcg * Update docs now that BPCG supports plane wave parallelization. * Update Autotest.sh to run BPCG test with MPI np=4 * remove unused code and redundancies * Update result.ref for BPCG multicore test
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Linked Issue
Fix #3437
What's changed?