From e02cfc41a0f6c834681b1f194a7e25acd4d146bf Mon Sep 17 00:00:00 2001 From: Kartick Ramakrishnan Date: Mon, 10 Jun 2024 18:06:22 +0530 Subject: [PATCH 1/6] atomic wfc bug fix --- src/dft/psiInitialGuess.cc | 23 ++++++++++++++++++----- 1 file changed, 18 insertions(+), 5 deletions(-) diff --git a/src/dft/psiInitialGuess.cc b/src/dft/psiInitialGuess.cc index f95ec6998..31dc3fe1d 100644 --- a/src/dft/psiInitialGuess.cc +++ b/src/dft/psiInitialGuess.cc @@ -67,10 +67,24 @@ namespace dftfe l); else if (d_dftParamsPtr->isPseudopotential && !d_dftParamsPtr->pseudoTestsFlag) - strcpy(psiFile, - (d_dftfeScratchFolderName + "/z" + std::to_string(Z) + "/" + - "psi" + std::to_string(n) + std::to_string(l) + ".inp") - .c_str()); + { + strcpy(psiFile, + (d_dftfeScratchFolderName + "/z" + std::to_string(Z) + "/" + + "psi" + std::to_string(n) + std::to_string(l) + ".inp") + .c_str()); + std::vector> values; + fileReadFlag = dftUtils::readPsiFile(2, values, psiFile); + if (fileReadFlag == 0) + { + sprintf( + psiFile, + "%s/data/electronicStructure/allElectron/z%u/singleAtomData/psi%u%u.inp", + DFTFE_PATH, + Z, + n, + l); + } + } else sprintf( psiFile, @@ -81,7 +95,6 @@ namespace dftfe l); std::vector> values; - fileReadFlag = dftUtils::readPsiFile(2, values, psiFile); const double truncationTol = From 5d0498443ce36ca1687f8f8c6c49ab07b50d48c9 Mon Sep 17 00:00:00 2001 From: Kartick Ramakrishnan Date: Mon, 10 Jun 2024 18:11:44 +0530 Subject: [PATCH 2/6] slurm script changes for GPU ctest on MATRIX lab --- .../complex/jobscripts/matrixlabgpu18Tasks6GPUs.slurm | 7 ++++++- .../real/jobscripts/matrixlabgpu18Tasks6GPUs.slurm | 8 ++++++-- 2 files changed, 12 insertions(+), 3 deletions(-) diff --git a/testsGPU/pseudopotential/complex/jobscripts/matrixlabgpu18Tasks6GPUs.slurm b/testsGPU/pseudopotential/complex/jobscripts/matrixlabgpu18Tasks6GPUs.slurm index bfb8883f8..481c6e5cb 100644 --- a/testsGPU/pseudopotential/complex/jobscripts/matrixlabgpu18Tasks6GPUs.slurm +++ b/testsGPU/pseudopotential/complex/jobscripts/matrixlabgpu18Tasks6GPUs.slurm @@ -11,9 +11,14 @@ echo "Number of Nodes Allocated = $SLURM_JOB_NUM_NODES" echo "Number of Tasks Allocated = $SLURM_NTASKS" echo "Number of Cores/Task Allocated = $SLURM_CPUS_PER_TASK" -module load gcc9.2 cmake3.19 cuda11gcc9.2 mkl/2021.2.0 openmpicuda11 +. /shared/spack/share/spack/setup-env.sh ###--- For bash Shell +spack load gcc@11.3.0 cuda@11.7.0 boost@1.76.0 intel-oneapi-mkl@2022 cmake%gcc@11.3.0 gmake%gcc@11.3.0 ninja openmpi%gcc@11.3.0 numactl@2.0.14%gcc@11.3.0 p4est ^openmpi export UCX_LOG_LEVEL=ERROR +export OMP_NUM_THREADS=1 +export DFTFE_NUM_THREADS=1 +export DEAL_II_NUM_THREADS=1 +export ELPA_DEFAULT_omp_threads=1 srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_1.prm > outputMg2x_1 srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_2.prm > outputMg2x_2 diff --git a/testsGPU/pseudopotential/real/jobscripts/matrixlabgpu18Tasks6GPUs.slurm b/testsGPU/pseudopotential/real/jobscripts/matrixlabgpu18Tasks6GPUs.slurm index 537d71c34..fe23632a4 100644 --- a/testsGPU/pseudopotential/real/jobscripts/matrixlabgpu18Tasks6GPUs.slurm +++ b/testsGPU/pseudopotential/real/jobscripts/matrixlabgpu18Tasks6GPUs.slurm @@ -11,10 +11,14 @@ echo "Number of Nodes Allocated = $SLURM_JOB_NUM_NODES" echo "Number of Tasks Allocated = $SLURM_NTASKS" echo "Number of Cores/Task Allocated = $SLURM_CPUS_PER_TASK" -module load gcc9.2 cmake3.19 cuda11gcc9.2 mkl/2021.2.0 openmpicuda11 +. /shared/spack/share/spack/setup-env.sh ###--- For bash Shell +spack load gcc@11.3.0 cuda@11.7.0 boost@1.76.0 intel-oneapi-mkl@2022 cmake%gcc@11.3.0 gmake%gcc@11.3.0 ninja openmpi%gcc@11.3.0 numactl@2.0.14%gcc@11.3.0 p4est ^openmpi export UCX_LOG_LEVEL=ERROR - +export OMP_NUM_THREADS=1 +export DFTFE_NUM_THREADS=1 +export DEAL_II_NUM_THREADS=1 +export ELPA_DEFAULT_omp_threads=1 srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe Input_MD_0.prm > output_MD_0 srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe Input_MD_1.prm > output_MD_1 srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe Input_MD_2.prm > output_MD_2 From 4524e8680fe992040e734ad39ab2532a44568cb0 Mon Sep 17 00:00:00 2001 From: Kartick Ramakrishnan Date: Tue, 11 Jun 2024 13:44:35 +0530 Subject: [PATCH 3/6] path change for pseudopotential repo --- src/dft/psiInitialGuess.cc | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/dft/psiInitialGuess.cc b/src/dft/psiInitialGuess.cc index 31dc3fe1d..171de2205 100644 --- a/src/dft/psiInitialGuess.cc +++ b/src/dft/psiInitialGuess.cc @@ -78,7 +78,7 @@ namespace dftfe { sprintf( psiFile, - "%s/data/electronicStructure/allElectron/z%u/singleAtomData/psi%u%u.inp", + "%s/data/electronicStructure/pseudoPotential/z%u/singleAtomData/psi%u%u.inp", DFTFE_PATH, Z, n, From 8d3c84046397c7faad1c33cce5b92f23f1f458b9 Mon Sep 17 00:00:00 2001 From: Kartick Ramakrishnan Date: Thu, 13 Jun 2024 13:43:48 +0530 Subject: [PATCH 4/6] GPU real ctest --- .../real/accuracyBenchmarks/outputMg2x_14 | 16 +- .../real/accuracyBenchmarks/outputMg2x_15 | 18 +- .../real/accuracyBenchmarks/outputMg2x_5 | 2 +- .../real/accuracyBenchmarks/outputMg2x_9 | 2 +- .../real/accuracyBenchmarks/outputN2_3 | 2 +- .../real/accuracyBenchmarks/output_MD_0 | 158 ++++---- .../real/accuracyBenchmarks/output_MD_1 | 360 +++++++++--------- .../real/accuracyBenchmarks/output_MD_2 | 226 +++++------ 8 files changed, 392 insertions(+), 392 deletions(-) diff --git a/testsGPU/pseudopotential/real/accuracyBenchmarks/outputMg2x_14 b/testsGPU/pseudopotential/real/accuracyBenchmarks/outputMg2x_14 index 659697bde..391ba79c8 100644 --- a/testsGPU/pseudopotential/real/accuracyBenchmarks/outputMg2x_14 +++ b/testsGPU/pseudopotential/real/accuracyBenchmarks/outputMg2x_14 @@ -69,23 +69,23 @@ Energy computations (Hartree) Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.001805,0.001878,0.013126 +AtomId 0: 0.001805,0.001878,0.013127 AtomId 1: 0.002319,0.000000,0.003373 AtomId 2: 0.000233,0.001707,0.140373 AtomId 3: 0.000194,0.000000,0.004429 AtomId 4: 0.001175,0.001333,0.013673 AtomId 5: 0.001964,0.000000,0.000305 -AtomId 6: 0.000233,0.000011,0.138744 +AtomId 6: 0.000233,0.000011,0.138745 AtomId 7: 0.000191,0.000000,0.000954 -AtomId 8: 0.001805,0.001877,0.013126 -AtomId 9: 0.003732,0.000000,0.001505 -AtomId 10: 0.000233,0.001707,0.140373 +AtomId 8: 0.001805,0.001877,0.013127 +AtomId 9: 0.003733,0.000000,0.001505 +AtomId 10: 0.000233,0.001708,0.140373 AtomId 11: 0.000192,0.000000,0.000588 AtomId 12: 0.001175,0.001333,0.013673 AtomId 13: 0.000157,0.000000,0.001220 -AtomId 14: 0.000233,0.000011,0.138744 +AtomId 14: 0.000233,0.000012,0.138745 AtomId 15: 0.000004,0.000000,0.001199 -AtomId 16: 0.001805,0.001878,0.013126 +AtomId 16: 0.001805,0.001878,0.013127 AtomId 17: 0.002319,0.000000,0.003373 AtomId 18: 0.000000,0.001220,0.140761 AtomId 19: 0.000096,0.000000,0.000014 @@ -93,7 +93,7 @@ AtomId 20: 0.001175,0.001333,0.013673 AtomId 21: 0.001964,0.000000,0.000305 AtomId 22: 0.000000,0.002938,0.140140 AtomId 23: 0.000093,0.000000,0.004499 -AtomId 24: 0.001805,0.001877,0.013126 +AtomId 24: 0.001805,0.001877,0.013127 AtomId 25: 0.003732,0.000000,0.001505 AtomId 26: 0.000000,0.001220,0.140761 AtomId 27: 0.000000,0.000000,0.000041 diff --git a/testsGPU/pseudopotential/real/accuracyBenchmarks/outputMg2x_15 b/testsGPU/pseudopotential/real/accuracyBenchmarks/outputMg2x_15 index 659697bde..db2bc3ad6 100644 --- a/testsGPU/pseudopotential/real/accuracyBenchmarks/outputMg2x_15 +++ b/testsGPU/pseudopotential/real/accuracyBenchmarks/outputMg2x_15 @@ -69,31 +69,31 @@ Energy computations (Hartree) Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.001805,0.001878,0.013126 +AtomId 0: 0.001805,0.001878,0.013127 AtomId 1: 0.002319,0.000000,0.003373 AtomId 2: 0.000233,0.001707,0.140373 AtomId 3: 0.000194,0.000000,0.004429 AtomId 4: 0.001175,0.001333,0.013673 AtomId 5: 0.001964,0.000000,0.000305 -AtomId 6: 0.000233,0.000011,0.138744 +AtomId 6: 0.000233,0.000011,0.138745 AtomId 7: 0.000191,0.000000,0.000954 -AtomId 8: 0.001805,0.001877,0.013126 -AtomId 9: 0.003732,0.000000,0.001505 -AtomId 10: 0.000233,0.001707,0.140373 +AtomId 8: 0.001805,0.001877,0.013127 +AtomId 9: 0.003733,0.000000,0.001505 +AtomId 10: 0.000233,0.001708,0.140373 AtomId 11: 0.000192,0.000000,0.000588 AtomId 12: 0.001175,0.001333,0.013673 AtomId 13: 0.000157,0.000000,0.001220 -AtomId 14: 0.000233,0.000011,0.138744 +AtomId 14: 0.000233,0.000012,0.138745 AtomId 15: 0.000004,0.000000,0.001199 -AtomId 16: 0.001805,0.001878,0.013126 +AtomId 16: 0.001805,0.001878,0.013127 AtomId 17: 0.002319,0.000000,0.003373 AtomId 18: 0.000000,0.001220,0.140761 AtomId 19: 0.000096,0.000000,0.000014 AtomId 20: 0.001175,0.001333,0.013673 -AtomId 21: 0.001964,0.000000,0.000305 +AtomId 21: 0.001965,0.000000,0.000305 AtomId 22: 0.000000,0.002938,0.140140 AtomId 23: 0.000093,0.000000,0.004499 -AtomId 24: 0.001805,0.001877,0.013126 +AtomId 24: 0.001805,0.001877,0.013127 AtomId 25: 0.003732,0.000000,0.001505 AtomId 26: 0.000000,0.001220,0.140761 AtomId 27: 0.000000,0.000000,0.000041 diff --git a/testsGPU/pseudopotential/real/accuracyBenchmarks/outputMg2x_5 b/testsGPU/pseudopotential/real/accuracyBenchmarks/outputMg2x_5 index abb2dab5e..b7e5302cd 100644 --- a/testsGPU/pseudopotential/real/accuracyBenchmarks/outputMg2x_5 +++ b/testsGPU/pseudopotential/real/accuracyBenchmarks/outputMg2x_5 @@ -61,7 +61,7 @@ Reading initial guess for electron-density..... Pseudopotential initalization.... Starting SCF iterations.... -SCF iterations converged to the specified tolerance after: 27 iterations. +SCF iterations converged to the specified tolerance after: 26 iterations. Energy computations (Hartree) ------------------- diff --git a/testsGPU/pseudopotential/real/accuracyBenchmarks/outputMg2x_9 b/testsGPU/pseudopotential/real/accuracyBenchmarks/outputMg2x_9 index b7e5302cd..abb2dab5e 100644 --- a/testsGPU/pseudopotential/real/accuracyBenchmarks/outputMg2x_9 +++ b/testsGPU/pseudopotential/real/accuracyBenchmarks/outputMg2x_9 @@ -61,7 +61,7 @@ Reading initial guess for electron-density..... Pseudopotential initalization.... Starting SCF iterations.... -SCF iterations converged to the specified tolerance after: 26 iterations. +SCF iterations converged to the specified tolerance after: 27 iterations. Energy computations (Hartree) ------------------- diff --git a/testsGPU/pseudopotential/real/accuracyBenchmarks/outputN2_3 b/testsGPU/pseudopotential/real/accuracyBenchmarks/outputN2_3 index 366ea0722..a84b88642 100644 --- a/testsGPU/pseudopotential/real/accuracyBenchmarks/outputN2_3 +++ b/testsGPU/pseudopotential/real/accuracyBenchmarks/outputN2_3 @@ -31,7 +31,7 @@ Reading initial guess for electron-density..... Pseudopotential initalization.... Starting SCF iterations.... -SCF iterations converged to the specified tolerance after: 9 iterations. +SCF iterations converged to the specified tolerance after: 10 iterations. Energy computations (Hartree) ------------------- diff --git a/testsGPU/pseudopotential/real/accuracyBenchmarks/output_MD_0 b/testsGPU/pseudopotential/real/accuracyBenchmarks/output_MD_0 index 3515c9acf..9b6d746d9 100644 --- a/testsGPU/pseudopotential/real/accuracyBenchmarks/output_MD_0 +++ b/testsGPU/pseudopotential/real/accuracyBenchmarks/output_MD_0 @@ -72,42 +72,42 @@ SCF iterations converged to the specified tolerance after: 23 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.51498555 + Total energy: -73.51498554 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- AtomId 0: 0.000000,0.000000,0.000000 -AtomId 1: 0.000000,0.000001,0.000000 -AtomId 2: 0.000000,0.000001,0.000000 +AtomId 1: 0.000000,0.000000,0.000000 +AtomId 2: 0.000000,0.000000,0.000000 AtomId 3: 0.000000,0.000000,0.000000 -AtomId 4: 0.000000,0.000001,0.000000 -AtomId 5: 0.000000,0.000001,0.000000 -AtomId 6: 0.000000,0.000001,0.000000 +AtomId 4: 0.000000,0.000000,0.000000 +AtomId 5: 0.000000,0.000000,0.000000 +AtomId 6: 0.000000,0.000000,0.000000 AtomId 7: 0.000000,0.000000,0.000000 -AtomId 8: 0.000000,0.000001,0.000000 -AtomId 9: 0.000000,0.000001,0.000000 -AtomId 10: 0.000000,0.000001,0.000000 -AtomId 11: 0.000000,0.000001,0.000000 -AtomId 12: 0.000000,0.000001,0.000000 -AtomId 13: 0.000000,0.000001,0.000000 -AtomId 14: 0.000000,0.000001,0.000000 +AtomId 8: 0.000000,0.000000,0.000000 +AtomId 9: 0.000000,0.000000,0.000000 +AtomId 10: 0.000000,0.000000,0.000000 +AtomId 11: 0.000000,0.000000,0.000000 +AtomId 12: 0.000000,0.000000,0.000000 +AtomId 13: 0.000000,0.000000,0.000000 +AtomId 14: 0.000000,0.000000,0.000000 AtomId 15: 0.000000,0.000000,0.000000 AtomId 16: 0.000000,0.000000,0.000000 -AtomId 17: 0.000000,0.000001,0.000000 -AtomId 18: 0.000000,0.000001,0.000000 +AtomId 17: 0.000000,0.000000,0.000000 +AtomId 18: 0.000000,0.000000,0.000000 AtomId 19: 0.000000,0.000000,0.000000 -AtomId 20: 0.000000,0.000001,0.000000 -AtomId 21: 0.000000,0.000001,0.000000 -AtomId 22: 0.000000,0.000001,0.000000 -AtomId 23: 0.000000,0.000001,0.000000 -AtomId 24: 0.000000,0.000001,0.000000 -AtomId 25: 0.000000,0.000001,0.000000 -AtomId 26: 0.000000,0.000001,0.000000 -AtomId 27: 0.000000,0.000001,0.000000 +AtomId 20: 0.000000,0.000000,0.000000 +AtomId 21: 0.000000,0.000000,0.000000 +AtomId 22: 0.000000,0.000000,0.000000 +AtomId 23: 0.000000,0.000000,0.000000 +AtomId 24: 0.000000,0.000000,0.000000 +AtomId 25: 0.000000,0.000000,0.000000 +AtomId 26: 0.000000,0.000000,0.000000 +AtomId 27: 0.000000,0.000000,0.000000 AtomId 28: 0.000000,0.000000,0.000000 -AtomId 29: 0.000000,0.000001,0.000000 -AtomId 30: 0.000000,0.000001,0.000000 -AtomId 31: 0.000000,0.000001,0.000000 +AtomId 29: 0.000000,0.000000,0.000000 +AtomId 30: 0.000000,0.000000,0.000000 +AtomId 31: 0.000000,0.000000,0.000000 -------------------------------------------------------------------------------------------- ---------------MD STEP 0 ------------------ Temperature from velocities: 1400.00 @@ -134,42 +134,42 @@ SCF iterations converged to the specified tolerance after: 9 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.51450047 + Total energy: -73.51450046 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.000712,0.000469,0.001078 +AtomId 0: 0.000712,0.000469,0.001079 AtomId 1: 0.000426,0.000142,0.000103 -AtomId 2: 0.000525,0.000438,0.000124 +AtomId 2: 0.000525,0.000439,0.000124 AtomId 3: 0.000256,0.000567,0.000072 AtomId 4: 0.000748,0.000600,0.000212 AtomId 5: 0.000047,0.000329,0.000792 AtomId 6: 0.000412,0.000772,0.000020 AtomId 7: 0.000683,0.000741,0.000354 -AtomId 8: 0.000284,0.000420,0.000608 +AtomId 8: 0.000284,0.000419,0.000608 AtomId 9: 0.000133,0.000128,0.000188 -AtomId 10: 0.000344,0.000106,0.000582 -AtomId 11: 0.000665,0.000877,0.000232 +AtomId 10: 0.000343,0.000106,0.000582 +AtomId 11: 0.000665,0.000878,0.000232 AtomId 12: 0.000195,0.000235,0.000312 AtomId 13: 0.000075,0.001089,0.000416 AtomId 14: 0.000018,0.000018,0.000686 -AtomId 15: 0.000067,0.000421,0.000524 -AtomId 16: 0.000115,0.000112,0.000966 +AtomId 15: 0.000066,0.000421,0.000524 +AtomId 16: 0.000115,0.000112,0.000965 AtomId 17: 0.000244,0.000228,0.000641 AtomId 18: 0.000543,0.000425,0.000147 AtomId 19: 0.000814,0.000586,0.000083 AtomId 20: 0.000003,0.000545,0.000358 AtomId 21: 0.000782,0.000522,0.000459 -AtomId 22: 0.000885,0.001001,0.000062 +AtomId 22: 0.000884,0.001001,0.000062 AtomId 23: 0.000843,0.000784,0.000452 AtomId 24: 0.000251,0.000181,0.001246 AtomId 25: 0.000456,0.000814,0.000216 -AtomId 26: 0.000523,0.000253,0.000020 -AtomId 27: 0.000463,0.000010,0.000431 +AtomId 26: 0.000522,0.000253,0.000020 +AtomId 27: 0.000463,0.000009,0.000431 AtomId 28: 0.000779,0.000241,0.000552 -AtomId 29: 0.000153,0.000463,0.000186 +AtomId 29: 0.000153,0.000462,0.000186 AtomId 30: 0.000495,0.000010,0.000662 -AtomId 31: 0.000270,0.000046,0.000745 +AtomId 31: 0.000271,0.000047,0.000745 -------------------------------------------------------------------------------------------- ---------------MD STEP 1 ------------------ Temperature from velocities: 1398.16 @@ -195,7 +195,7 @@ SCF iterations converged to the specified tolerance after: 9 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.51348148 + Total energy: -73.51348147 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- @@ -204,33 +204,33 @@ AtomId 1: 0.000842,0.000268,0.000222 AtomId 2: 0.001058,0.000889,0.000271 AtomId 3: 0.000530,0.001133,0.000135 AtomId 4: 0.001479,0.001243,0.000357 -AtomId 5: 0.000103,0.000668,0.001583 -AtomId 6: 0.000849,0.001545,0.000072 -AtomId 7: 0.001396,0.001553,0.000692 +AtomId 5: 0.000102,0.000667,0.001582 +AtomId 6: 0.000850,0.001545,0.000072 +AtomId 7: 0.001396,0.001554,0.000692 AtomId 8: 0.000571,0.000817,0.001225 AtomId 9: 0.000252,0.000249,0.000380 -AtomId 10: 0.000673,0.000178,0.001131 -AtomId 11: 0.001343,0.001734,0.000410 -AtomId 12: 0.000391,0.000458,0.000602 -AtomId 13: 0.000190,0.002154,0.000833 +AtomId 10: 0.000673,0.000178,0.001132 +AtomId 11: 0.001343,0.001735,0.000410 +AtomId 12: 0.000391,0.000457,0.000602 +AtomId 13: 0.000190,0.002155,0.000833 AtomId 14: 0.000046,0.000043,0.001360 -AtomId 15: 0.000085,0.000822,0.001019 +AtomId 15: 0.000085,0.000823,0.001019 AtomId 16: 0.000271,0.000209,0.001953 AtomId 17: 0.000508,0.000483,0.001275 AtomId 18: 0.001115,0.000855,0.000294 -AtomId 19: 0.001633,0.001167,0.000189 -AtomId 20: 0.000017,0.001092,0.000714 -AtomId 21: 0.001552,0.001010,0.000921 +AtomId 19: 0.001633,0.001168,0.000189 +AtomId 20: 0.000018,0.001093,0.000714 +AtomId 21: 0.001553,0.001010,0.000920 AtomId 22: 0.001797,0.002051,0.000138 -AtomId 23: 0.001654,0.001552,0.000926 -AtomId 24: 0.000541,0.000345,0.002492 -AtomId 25: 0.000883,0.001618,0.000370 +AtomId 23: 0.001654,0.001551,0.000926 +AtomId 24: 0.000541,0.000346,0.002492 +AtomId 25: 0.000883,0.001618,0.000371 AtomId 26: 0.001030,0.000461,0.000043 -AtomId 27: 0.000922,0.000009,0.000881 -AtomId 28: 0.001559,0.000531,0.001120 -AtomId 29: 0.000288,0.000929,0.000358 +AtomId 27: 0.000922,0.000008,0.000881 +AtomId 28: 0.001559,0.000532,0.001121 +AtomId 29: 0.000287,0.000929,0.000358 AtomId 30: 0.000979,0.000047,0.001303 -AtomId 31: 0.000538,0.000085,0.001476 +AtomId 31: 0.000539,0.000085,0.001476 -------------------------------------------------------------------------------------------- ---------------MD STEP 2 ------------------ Temperature from velocities: 1392.66 @@ -256,41 +256,41 @@ SCF iterations converged to the specified tolerance after: 9 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.51233448 + Total energy: -73.51233447 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.002155,0.001358,0.003204 -AtomId 1: 0.001251,0.000374,0.000364 +AtomId 0: 0.002155,0.001359,0.003204 +AtomId 1: 0.001251,0.000374,0.000363 AtomId 2: 0.001600,0.001349,0.000441 -AtomId 3: 0.000815,0.001699,0.000184 +AtomId 3: 0.000815,0.001698,0.000184 AtomId 4: 0.002207,0.001936,0.000445 -AtomId 5: 0.000167,0.001019,0.002373 -AtomId 6: 0.001306,0.002316,0.000150 +AtomId 5: 0.000167,0.001018,0.002373 +AtomId 6: 0.001306,0.002316,0.000149 AtomId 7: 0.002152,0.002445,0.001017 -AtomId 8: 0.000861,0.001193,0.001844 +AtomId 8: 0.000861,0.001193,0.001843 AtomId 9: 0.000355,0.000363,0.000572 AtomId 10: 0.000986,0.000212,0.001649 -AtomId 11: 0.002034,0.002577,0.000536 -AtomId 12: 0.000581,0.000673,0.000877 -AtomId 13: 0.000349,0.003205,0.001255 -AtomId 14: 0.000090,0.000074,0.002028 -AtomId 15: 0.000056,0.001206,0.001486 +AtomId 11: 0.002034,0.002578,0.000536 +AtomId 12: 0.000581,0.000672,0.000877 +AtomId 13: 0.000349,0.003206,0.001254 +AtomId 14: 0.000090,0.000075,0.002028 +AtomId 15: 0.000055,0.001207,0.001486 AtomId 16: 0.000480,0.000286,0.002977 AtomId 17: 0.000793,0.000760,0.001904 -AtomId 18: 0.001714,0.001296,0.000443 -AtomId 19: 0.002461,0.001742,0.000321 -AtomId 20: 0.000041,0.001641,0.001073 -AtomId 21: 0.002310,0.001467,0.001381 +AtomId 18: 0.001713,0.001295,0.000442 +AtomId 19: 0.002461,0.001743,0.000321 +AtomId 20: 0.000041,0.001642,0.001073 +AtomId 21: 0.002310,0.001468,0.001381 AtomId 22: 0.002749,0.003166,0.000232 -AtomId 23: 0.002450,0.002306,0.001438 -AtomId 24: 0.000873,0.000496,0.003742 +AtomId 23: 0.002450,0.002305,0.001438 +AtomId 24: 0.000873,0.000496,0.003743 AtomId 25: 0.001283,0.002412,0.000471 -AtomId 26: 0.001519,0.000631,0.000069 +AtomId 26: 0.001518,0.000631,0.000069 AtomId 27: 0.001375,0.000001,0.001355 -AtomId 28: 0.002347,0.000874,0.001711 +AtomId 28: 0.002347,0.000875,0.001712 AtomId 29: 0.000405,0.001399,0.000515 -AtomId 30: 0.001455,0.000104,0.001930 +AtomId 30: 0.001455,0.000103,0.001929 AtomId 31: 0.000801,0.000113,0.002188 -------------------------------------------------------------------------------------------- ---------------MD STEP 3 ------------------ diff --git a/testsGPU/pseudopotential/real/accuracyBenchmarks/output_MD_1 b/testsGPU/pseudopotential/real/accuracyBenchmarks/output_MD_1 index 4b419bdf9..88f0b4d6f 100644 --- a/testsGPU/pseudopotential/real/accuracyBenchmarks/output_MD_1 +++ b/testsGPU/pseudopotential/real/accuracyBenchmarks/output_MD_1 @@ -72,42 +72,42 @@ SCF iterations converged to the specified tolerance after: 23 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.51498555 + Total energy: -73.51498554 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- AtomId 0: 0.000000,0.000000,0.000000 -AtomId 1: 0.000000,0.000001,0.000000 -AtomId 2: 0.000000,0.000001,0.000000 +AtomId 1: 0.000000,0.000000,0.000000 +AtomId 2: 0.000000,0.000000,0.000000 AtomId 3: 0.000000,0.000000,0.000000 AtomId 4: 0.000000,0.000000,0.000000 AtomId 5: 0.000000,0.000001,0.000000 -AtomId 6: 0.000000,0.000001,0.000000 +AtomId 6: 0.000000,0.000000,0.000000 AtomId 7: 0.000000,0.000000,0.000000 -AtomId 8: 0.000000,0.000001,0.000000 -AtomId 9: 0.000000,0.000001,0.000000 -AtomId 10: 0.000000,0.000001,0.000000 -AtomId 11: 0.000000,0.000001,0.000000 -AtomId 12: 0.000000,0.000001,0.000000 -AtomId 13: 0.000000,0.000001,0.000000 -AtomId 14: 0.000000,0.000001,0.000000 +AtomId 8: 0.000000,0.000000,0.000000 +AtomId 9: 0.000000,0.000000,0.000000 +AtomId 10: 0.000000,0.000000,0.000000 +AtomId 11: 0.000000,0.000000,0.000000 +AtomId 12: 0.000000,0.000000,0.000000 +AtomId 13: 0.000000,0.000000,0.000000 +AtomId 14: 0.000000,0.000000,0.000000 AtomId 15: 0.000000,0.000000,0.000000 AtomId 16: 0.000000,0.000000,0.000000 -AtomId 17: 0.000000,0.000001,0.000000 -AtomId 18: 0.000000,0.000001,0.000000 +AtomId 17: 0.000000,0.000000,0.000000 +AtomId 18: 0.000000,0.000000,0.000000 AtomId 19: 0.000000,0.000000,0.000000 AtomId 20: 0.000000,0.000000,0.000000 AtomId 21: 0.000000,0.000001,0.000000 -AtomId 22: 0.000000,0.000001,0.000000 +AtomId 22: 0.000000,0.000000,0.000000 AtomId 23: 0.000000,0.000000,0.000000 -AtomId 24: 0.000000,0.000001,0.000000 -AtomId 25: 0.000000,0.000001,0.000000 -AtomId 26: 0.000000,0.000001,0.000000 +AtomId 24: 0.000000,0.000000,0.000000 +AtomId 25: 0.000000,0.000000,0.000000 +AtomId 26: 0.000000,0.000000,0.000000 AtomId 27: 0.000000,0.000000,0.000000 AtomId 28: 0.000000,0.000000,0.000000 -AtomId 29: 0.000000,0.000001,0.000000 -AtomId 30: 0.000000,0.000001,0.000000 -AtomId 31: 0.000000,0.000001,0.000000 +AtomId 29: 0.000000,0.000000,0.000000 +AtomId 30: 0.000000,0.000000,0.000000 +AtomId 31: 0.000000,0.000000,0.000000 -------------------------------------------------------------------------------------------- ---------------MD STEP 0 ------------------ Temperature from velocities: 1400.00 @@ -137,12 +137,12 @@ Energy computations (Hartree) Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- AtomId 0: 0.000711,0.000469,0.001079 -AtomId 1: 0.000426,0.000142,0.000103 +AtomId 1: 0.000426,0.000142,0.000102 AtomId 2: 0.000525,0.000439,0.000124 -AtomId 3: 0.000256,0.000567,0.000072 +AtomId 3: 0.000256,0.000567,0.000073 AtomId 4: 0.000749,0.000600,0.000212 -AtomId 5: 0.000048,0.000328,0.000791 -AtomId 6: 0.000411,0.000772,0.000020 +AtomId 5: 0.000047,0.000329,0.000791 +AtomId 6: 0.000412,0.000772,0.000020 AtomId 7: 0.000683,0.000741,0.000354 AtomId 8: 0.000284,0.000419,0.000608 AtomId 9: 0.000133,0.000128,0.000188 @@ -151,23 +151,23 @@ AtomId 11: 0.000666,0.000877,0.000233 AtomId 12: 0.000195,0.000235,0.000312 AtomId 13: 0.000075,0.001089,0.000416 AtomId 14: 0.000018,0.000018,0.000686 -AtomId 15: 0.000067,0.000421,0.000525 -AtomId 16: 0.000114,0.000112,0.000966 -AtomId 17: 0.000243,0.000227,0.000641 +AtomId 15: 0.000066,0.000421,0.000525 +AtomId 16: 0.000114,0.000112,0.000965 +AtomId 17: 0.000244,0.000228,0.000641 AtomId 18: 0.000544,0.000425,0.000147 -AtomId 19: 0.000814,0.000587,0.000084 -AtomId 20: 0.000002,0.000545,0.000359 +AtomId 19: 0.000814,0.000587,0.000083 +AtomId 20: 0.000003,0.000545,0.000358 AtomId 21: 0.000782,0.000522,0.000458 AtomId 22: 0.000885,0.001001,0.000062 AtomId 23: 0.000843,0.000784,0.000452 AtomId 24: 0.000250,0.000181,0.001246 AtomId 25: 0.000455,0.000814,0.000216 -AtomId 26: 0.000524,0.000253,0.000020 -AtomId 27: 0.000464,0.000009,0.000431 -AtomId 28: 0.000780,0.000241,0.000553 +AtomId 26: 0.000523,0.000253,0.000020 +AtomId 27: 0.000463,0.000009,0.000431 +AtomId 28: 0.000779,0.000241,0.000553 AtomId 29: 0.000154,0.000462,0.000186 -AtomId 30: 0.000496,0.000009,0.000662 -AtomId 31: 0.000270,0.000047,0.000745 +AtomId 30: 0.000495,0.000010,0.000662 +AtomId 31: 0.000271,0.000047,0.000746 -------------------------------------------------------------------------------------------- ---------------MD STEP 1 ------------------ Temperature from velocities: 1398.16 @@ -191,42 +191,42 @@ SCF iterations converged to the specified tolerance after: 9 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.51348148 + Total energy: -73.51348147 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.001428,0.000920,0.002145 -AtomId 1: 0.000843,0.000268,0.000222 -AtomId 2: 0.001057,0.000890,0.000271 +AtomId 0: 0.001429,0.000921,0.002146 +AtomId 1: 0.000842,0.000268,0.000222 +AtomId 2: 0.001058,0.000890,0.000271 AtomId 3: 0.000530,0.001133,0.000135 -AtomId 4: 0.001480,0.001243,0.000358 +AtomId 4: 0.001480,0.001242,0.000358 AtomId 5: 0.000103,0.000667,0.001582 -AtomId 6: 0.000848,0.001545,0.000072 -AtomId 7: 0.001397,0.001553,0.000692 -AtomId 8: 0.000572,0.000817,0.001225 +AtomId 6: 0.000849,0.001545,0.000072 +AtomId 7: 0.001396,0.001554,0.000692 +AtomId 8: 0.000571,0.000817,0.001225 AtomId 9: 0.000252,0.000249,0.000380 AtomId 10: 0.000674,0.000179,0.001132 -AtomId 11: 0.001344,0.001734,0.000411 -AtomId 12: 0.000390,0.000458,0.000602 +AtomId 11: 0.001344,0.001735,0.000411 +AtomId 12: 0.000390,0.000457,0.000602 AtomId 13: 0.000189,0.002155,0.000832 -AtomId 14: 0.000047,0.000043,0.001360 -AtomId 15: 0.000085,0.000822,0.001019 -AtomId 16: 0.000271,0.000209,0.001953 -AtomId 17: 0.000508,0.000483,0.001275 -AtomId 18: 0.001116,0.000855,0.000294 -AtomId 19: 0.001633,0.001167,0.000190 -AtomId 20: 0.000016,0.001092,0.000714 +AtomId 14: 0.000046,0.000043,0.001360 +AtomId 15: 0.000085,0.000823,0.001020 +AtomId 16: 0.000271,0.000208,0.001953 +AtomId 17: 0.000508,0.000482,0.001275 +AtomId 18: 0.001115,0.000855,0.000294 +AtomId 19: 0.001634,0.001168,0.000190 +AtomId 20: 0.000017,0.001093,0.000714 AtomId 21: 0.001552,0.001010,0.000920 AtomId 22: 0.001798,0.002052,0.000138 -AtomId 23: 0.001655,0.001552,0.000927 -AtomId 24: 0.000540,0.000345,0.002493 -AtomId 25: 0.000882,0.001618,0.000370 +AtomId 23: 0.001655,0.001551,0.000927 +AtomId 24: 0.000540,0.000346,0.002493 +AtomId 25: 0.000883,0.001619,0.000371 AtomId 26: 0.001031,0.000461,0.000043 -AtomId 27: 0.000923,0.000009,0.000881 -AtomId 28: 0.001560,0.000531,0.001121 +AtomId 27: 0.000923,0.000008,0.000881 +AtomId 28: 0.001559,0.000532,0.001121 AtomId 29: 0.000288,0.000929,0.000358 -AtomId 30: 0.000980,0.000046,0.001303 -AtomId 31: 0.000538,0.000085,0.001476 +AtomId 30: 0.000979,0.000046,0.001303 +AtomId 31: 0.000539,0.000085,0.001476 -------------------------------------------------------------------------------------------- Using Extrapolated Density for init ---------------MD STEP 2 ------------------ @@ -247,46 +247,46 @@ Pseudopotential initalization.... Reading data for core electron-density to be used in nonlinear core-correction..... Starting SCF iterations.... -SCF iterations converged to the specified tolerance after: 5 iterations. +SCF iterations converged to the specified tolerance after: 4 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.51233447 + Total energy: -73.51233448 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.002155,0.001358,0.003204 -AtomId 1: 0.001252,0.000374,0.000363 -AtomId 2: 0.001600,0.001348,0.000441 -AtomId 3: 0.000816,0.001699,0.000184 -AtomId 4: 0.002208,0.001937,0.000446 -AtomId 5: 0.000168,0.001018,0.002373 -AtomId 6: 0.001305,0.002316,0.000149 -AtomId 7: 0.002153,0.002445,0.001017 -AtomId 8: 0.000861,0.001193,0.001843 -AtomId 9: 0.000356,0.000363,0.000572 -AtomId 10: 0.000986,0.000212,0.001649 -AtomId 11: 0.002035,0.002577,0.000537 -AtomId 12: 0.000580,0.000673,0.000878 -AtomId 13: 0.000348,0.003205,0.001254 -AtomId 14: 0.000090,0.000075,0.002028 -AtomId 15: 0.000056,0.001206,0.001486 -AtomId 16: 0.000480,0.000286,0.002977 -AtomId 17: 0.000792,0.000760,0.001905 -AtomId 18: 0.001714,0.001295,0.000442 +AtomId 0: 0.002156,0.001358,0.003203 +AtomId 1: 0.001251,0.000374,0.000363 +AtomId 2: 0.001601,0.001347,0.000441 +AtomId 3: 0.000815,0.001699,0.000184 +AtomId 4: 0.002206,0.001937,0.000445 +AtomId 5: 0.000167,0.001019,0.002373 +AtomId 6: 0.001307,0.002316,0.000149 +AtomId 7: 0.002151,0.002444,0.001017 +AtomId 8: 0.000860,0.001194,0.001843 +AtomId 9: 0.000355,0.000363,0.000572 +AtomId 10: 0.000984,0.000211,0.001649 +AtomId 11: 0.002033,0.002577,0.000537 +AtomId 12: 0.000582,0.000673,0.000877 +AtomId 13: 0.000349,0.003204,0.001254 +AtomId 14: 0.000089,0.000075,0.002027 +AtomId 15: 0.000055,0.001205,0.001486 +AtomId 16: 0.000481,0.000286,0.002976 +AtomId 17: 0.000793,0.000761,0.001904 +AtomId 18: 0.001712,0.001295,0.000442 AtomId 19: 0.002461,0.001742,0.000321 -AtomId 20: 0.000040,0.001641,0.001073 -AtomId 21: 0.002308,0.001468,0.001380 -AtomId 22: 0.002750,0.003166,0.000233 -AtomId 23: 0.002451,0.002306,0.001438 -AtomId 24: 0.000873,0.000496,0.003743 -AtomId 25: 0.001282,0.002412,0.000472 -AtomId 26: 0.001519,0.000631,0.000069 -AtomId 27: 0.001375,0.000001,0.001355 -AtomId 28: 0.002348,0.000874,0.001713 -AtomId 29: 0.000406,0.001399,0.000514 -AtomId 30: 0.001455,0.000103,0.001929 -AtomId 31: 0.000800,0.000112,0.002188 +AtomId 20: 0.000042,0.001641,0.001073 +AtomId 21: 0.002309,0.001467,0.001381 +AtomId 22: 0.002747,0.003165,0.000233 +AtomId 23: 0.002449,0.002306,0.001438 +AtomId 24: 0.000875,0.000495,0.003742 +AtomId 25: 0.001283,0.002412,0.000471 +AtomId 26: 0.001517,0.000631,0.000069 +AtomId 27: 0.001374,0.000002,0.001355 +AtomId 28: 0.002346,0.000874,0.001711 +AtomId 29: 0.000405,0.001399,0.000515 +AtomId 30: 0.001454,0.000104,0.001929 +AtomId 31: 0.000801,0.000112,0.002188 -------------------------------------------------------------------------------------------- Using Extrapolated Density for init ---------------MD STEP 3 ------------------ @@ -307,50 +307,50 @@ Pseudopotential initalization.... Reading data for core electron-density to be used in nonlinear core-correction..... Starting SCF iterations.... -SCF iterations converged to the specified tolerance after: 4 iterations. +SCF iterations converged to the specified tolerance after: 5 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.51088512 + Total energy: -73.51088508 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.002894,0.001782,0.004253 -AtomId 1: 0.001655,0.000457,0.000530 -AtomId 2: 0.002155,0.001812,0.000636 -AtomId 3: 0.001109,0.002264,0.000213 -AtomId 4: 0.002937,0.002685,0.000479 -AtomId 5: 0.000241,0.001380,0.003167 -AtomId 6: 0.001778,0.003081,0.000252 -AtomId 7: 0.002960,0.003415,0.001333 -AtomId 8: 0.001152,0.001549,0.002455 -AtomId 9: 0.000439,0.000471,0.000763 -AtomId 10: 0.001281,0.000203,0.002132 -AtomId 11: 0.002733,0.003406,0.000612 -AtomId 12: 0.000760,0.000883,0.001144 -AtomId 13: 0.000558,0.004243,0.001687 -AtomId 14: 0.000156,0.000119,0.002692 -AtomId 15: 0.000016,0.001577,0.001925 -AtomId 16: 0.000749,0.000340,0.004047 -AtomId 17: 0.001094,0.001055,0.002531 -AtomId 18: 0.002335,0.001749,0.000590 -AtomId 19: 0.003299,0.002311,0.000481 -AtomId 20: 0.000072,0.002191,0.001444 -AtomId 21: 0.003052,0.001898,0.001837 -AtomId 22: 0.003745,0.004349,0.000347 -AtomId 23: 0.003240,0.003041,0.001994 -AtomId 24: 0.001248,0.000633,0.004994 -AtomId 25: 0.001657,0.003196,0.000525 -AtomId 26: 0.001981,0.000769,0.000097 -AtomId 27: 0.001822,0.000012,0.001857 -AtomId 28: 0.003139,0.001262,0.002319 -AtomId 29: 0.000510,0.001872,0.000652 -AtomId 30: 0.001925,0.000176,0.002542 -AtomId 31: 0.001051,0.000129,0.002882 +AtomId 0: 0.002893,0.001783,0.004253 +AtomId 1: 0.001656,0.000458,0.000531 +AtomId 2: 0.002155,0.001813,0.000636 +AtomId 3: 0.001109,0.002264,0.000212 +AtomId 4: 0.002939,0.002685,0.000479 +AtomId 5: 0.000242,0.001380,0.003167 +AtomId 6: 0.001777,0.003081,0.000253 +AtomId 7: 0.002962,0.003416,0.001334 +AtomId 8: 0.001153,0.001549,0.002455 +AtomId 9: 0.000440,0.000470,0.000763 +AtomId 10: 0.001283,0.000204,0.002132 +AtomId 11: 0.002734,0.003406,0.000612 +AtomId 12: 0.000759,0.000883,0.001143 +AtomId 13: 0.000558,0.004244,0.001688 +AtomId 14: 0.000157,0.000120,0.002692 +AtomId 15: 0.000016,0.001578,0.001925 +AtomId 16: 0.000749,0.000339,0.004049 +AtomId 17: 0.001094,0.001054,0.002531 +AtomId 18: 0.002337,0.001750,0.000590 +AtomId 19: 0.003299,0.002312,0.000481 +AtomId 20: 0.000070,0.002192,0.001445 +AtomId 21: 0.003051,0.001899,0.001837 +AtomId 22: 0.003747,0.004351,0.000347 +AtomId 23: 0.003241,0.003040,0.001994 +AtomId 24: 0.001246,0.000634,0.004994 +AtomId 25: 0.001656,0.003197,0.000525 +AtomId 26: 0.001982,0.000769,0.000096 +AtomId 27: 0.001823,0.000012,0.001857 +AtomId 28: 0.003141,0.001263,0.002319 +AtomId 29: 0.000510,0.001871,0.000652 +AtomId 30: 0.001926,0.000174,0.002542 +AtomId 31: 0.001051,0.000129,0.002883 -------------------------------------------------------------------------------------------- Using Extrapolated Density for init ---------------MD STEP 4 ------------------ - Temperature from velocities: 1370.75 + Temperature from velocities: 1370.76 Total Energy in Ha at timeIndex -73.34566 Finite element mesh information @@ -367,7 +367,7 @@ Pseudopotential initalization.... Reading data for core electron-density to be used in nonlinear core-correction..... Starting SCF iterations.... -SCF iterations converged to the specified tolerance after: 5 iterations. +SCF iterations converged to the specified tolerance after: 4 iterations. Energy computations (Hartree) ------------------- @@ -375,38 +375,38 @@ Energy computations (Hartree) Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.003645,0.002193,0.005290 -AtomId 1: 0.002059,0.000517,0.000731 -AtomId 2: 0.002723,0.002279,0.000853 -AtomId 3: 0.001409,0.002827,0.000215 +AtomId 0: 0.003645,0.002192,0.005291 +AtomId 1: 0.002059,0.000517,0.000730 +AtomId 2: 0.002722,0.002279,0.000853 +AtomId 3: 0.001409,0.002827,0.000216 AtomId 4: 0.003681,0.003492,0.000465 -AtomId 5: 0.000328,0.001751,0.003964 -AtomId 6: 0.002254,0.003839,0.000377 -AtomId 7: 0.003832,0.004472,0.001645 -AtomId 8: 0.001447,0.001885,0.003059 -AtomId 9: 0.000502,0.000571,0.000947 +AtomId 5: 0.000329,0.001751,0.003963 +AtomId 6: 0.002254,0.003838,0.000377 +AtomId 7: 0.003832,0.004471,0.001644 +AtomId 8: 0.001447,0.001886,0.003057 +AtomId 9: 0.000502,0.000570,0.000948 AtomId 10: 0.001559,0.000152,0.002579 AtomId 11: 0.003442,0.004221,0.000635 -AtomId 12: 0.000923,0.001087,0.001402 -AtomId 13: 0.000819,0.005270,0.002135 -AtomId 14: 0.000253,0.000179,0.003354 -AtomId 15: 0.000126,0.001940,0.002335 -AtomId 16: 0.001083,0.000365,0.005178 -AtomId 17: 0.001410,0.001362,0.003156 -AtomId 18: 0.002982,0.002221,0.000741 -AtomId 19: 0.004150,0.002876,0.000669 -AtomId 20: 0.000105,0.002742,0.001838 -AtomId 21: 0.003773,0.002302,0.002281 +AtomId 12: 0.000922,0.001087,0.001403 +AtomId 13: 0.000818,0.005270,0.002134 +AtomId 14: 0.000253,0.000179,0.003353 +AtomId 15: 0.000125,0.001940,0.002335 +AtomId 16: 0.001082,0.000365,0.005176 +AtomId 17: 0.001410,0.001362,0.003157 +AtomId 18: 0.002983,0.002221,0.000741 +AtomId 19: 0.004150,0.002876,0.000670 +AtomId 20: 0.000105,0.002742,0.001836 +AtomId 21: 0.003773,0.002303,0.002280 AtomId 22: 0.004802,0.005622,0.000486 AtomId 23: 0.004039,0.003752,0.002606 -AtomId 24: 0.001662,0.000761,0.006241 -AtomId 25: 0.002005,0.003970,0.000537 -AtomId 26: 0.002416,0.000878,0.000121 +AtomId 24: 0.001661,0.000760,0.006242 +AtomId 25: 0.002005,0.003970,0.000538 +AtomId 26: 0.002416,0.000877,0.000121 AtomId 27: 0.002264,0.000030,0.002388 -AtomId 28: 0.003946,0.001698,0.002946 -AtomId 29: 0.000601,0.002342,0.000769 +AtomId 28: 0.003946,0.001697,0.002947 +AtomId 29: 0.000602,0.002342,0.000768 AtomId 30: 0.002390,0.000254,0.003141 -AtomId 31: 0.001292,0.000131,0.003555 +AtomId 31: 0.001291,0.000131,0.003555 -------------------------------------------------------------------------------------------- Using Extrapolated Density for init ---------------MD STEP 5 ------------------ @@ -427,46 +427,46 @@ Pseudopotential initalization.... Reading data for core electron-density to be used in nonlinear core-correction..... Starting SCF iterations.... -SCF iterations converged to the specified tolerance after: 4 iterations. +SCF iterations converged to the specified tolerance after: 5 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.50668588 + Total energy: -73.50668586 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.004413,0.002594,0.006318 +AtomId 0: 0.004414,0.002595,0.006319 AtomId 1: 0.002462,0.000551,0.000969 AtomId 2: 0.003305,0.002742,0.001094 -AtomId 3: 0.001708,0.003385,0.000188 -AtomId 4: 0.004449,0.004366,0.000405 -AtomId 5: 0.000428,0.002132,0.004765 -AtomId 6: 0.002731,0.004582,0.000519 -AtomId 7: 0.004773,0.005618,0.001953 -AtomId 8: 0.001740,0.002203,0.003645 -AtomId 9: 0.000542,0.000665,0.001121 +AtomId 3: 0.001708,0.003384,0.000188 +AtomId 4: 0.004449,0.004365,0.000406 +AtomId 5: 0.000429,0.002132,0.004765 +AtomId 6: 0.002731,0.004582,0.000518 +AtomId 7: 0.004774,0.005619,0.001952 +AtomId 8: 0.001740,0.002202,0.003645 +AtomId 9: 0.000543,0.000665,0.001122 AtomId 10: 0.001811,0.000054,0.002987 -AtomId 11: 0.004154,0.005025,0.000608 -AtomId 12: 0.001067,0.001289,0.001659 -AtomId 13: 0.001139,0.006292,0.002601 +AtomId 11: 0.004155,0.005026,0.000608 +AtomId 12: 0.001067,0.001288,0.001659 +AtomId 13: 0.001139,0.006292,0.002600 AtomId 14: 0.000378,0.000254,0.004015 -AtomId 15: 0.000274,0.002294,0.002713 -AtomId 16: 0.001492,0.000359,0.006379 -AtomId 17: 0.001740,0.001679,0.003783 -AtomId 18: 0.003645,0.002715,0.000895 -AtomId 19: 0.005012,0.003434,0.000888 -AtomId 20: 0.000145,0.003289,0.002254 -AtomId 21: 0.004471,0.002681,0.002712 +AtomId 15: 0.000274,0.002295,0.002714 +AtomId 16: 0.001492,0.000358,0.006379 +AtomId 17: 0.001740,0.001678,0.003783 +AtomId 18: 0.003645,0.002715,0.000894 +AtomId 19: 0.005012,0.003435,0.000889 +AtomId 20: 0.000145,0.003290,0.002254 +AtomId 21: 0.004471,0.002681,0.002711 AtomId 22: 0.005925,0.006989,0.000651 -AtomId 23: 0.004858,0.004443,0.003282 -AtomId 24: 0.002122,0.000878,0.007487 -AtomId 25: 0.002329,0.004728,0.000514 -AtomId 26: 0.002816,0.000961,0.000141 -AtomId 27: 0.002698,0.000051,0.002952 -AtomId 28: 0.004765,0.002175,0.003593 +AtomId 23: 0.004859,0.004442,0.003282 +AtomId 24: 0.002123,0.000879,0.007487 +AtomId 25: 0.002329,0.004729,0.000514 +AtomId 26: 0.002815,0.000961,0.000141 +AtomId 27: 0.002699,0.000052,0.002952 +AtomId 28: 0.004764,0.002176,0.003593 AtomId 29: 0.000682,0.002810,0.000863 -AtomId 30: 0.002848,0.000335,0.003731 -AtomId 31: 0.001519,0.000117,0.004201 +AtomId 30: 0.002847,0.000334,0.003731 +AtomId 31: 0.001520,0.000118,0.004201 -------------------------------------------------------------------------------------------- Using Extrapolated Density for init ---------------MD STEP 6 ------------------ diff --git a/testsGPU/pseudopotential/real/accuracyBenchmarks/output_MD_2 b/testsGPU/pseudopotential/real/accuracyBenchmarks/output_MD_2 index b0637641b..259d484c3 100644 --- a/testsGPU/pseudopotential/real/accuracyBenchmarks/output_MD_2 +++ b/testsGPU/pseudopotential/real/accuracyBenchmarks/output_MD_2 @@ -74,42 +74,42 @@ SCF iterations converged to the specified tolerance after: 23 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.51498555 + Total energy: -73.51498554 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.000000,0.000001,0.000000 -AtomId 1: 0.000000,0.000001,0.000000 -AtomId 2: 0.000000,0.000001,0.000000 +AtomId 0: 0.000000,0.000000,0.000000 +AtomId 1: 0.000000,0.000000,0.000000 +AtomId 2: 0.000000,0.000000,0.000000 AtomId 3: 0.000000,0.000000,0.000000 -AtomId 4: 0.000000,0.000001,0.000000 +AtomId 4: 0.000000,0.000000,0.000000 AtomId 5: 0.000000,0.000001,0.000000 -AtomId 6: 0.000000,0.000001,0.000000 +AtomId 6: 0.000000,0.000000,0.000000 AtomId 7: 0.000000,0.000000,0.000000 -AtomId 8: 0.000000,0.000001,0.000000 -AtomId 9: 0.000000,0.000001,0.000000 -AtomId 10: 0.000000,0.000001,0.000000 -AtomId 11: 0.000000,0.000001,0.000000 -AtomId 12: 0.000000,0.000001,0.000000 -AtomId 13: 0.000000,0.000001,0.000000 -AtomId 14: 0.000000,0.000001,0.000000 -AtomId 15: 0.000000,0.000001,0.000000 +AtomId 8: 0.000000,0.000000,0.000000 +AtomId 9: 0.000000,0.000000,0.000000 +AtomId 10: 0.000000,0.000000,0.000000 +AtomId 11: 0.000000,0.000000,0.000000 +AtomId 12: 0.000000,0.000000,0.000000 +AtomId 13: 0.000000,0.000000,0.000000 +AtomId 14: 0.000000,0.000000,0.000000 +AtomId 15: 0.000000,0.000000,0.000000 AtomId 16: 0.000000,0.000000,0.000000 -AtomId 17: 0.000000,0.000001,0.000000 -AtomId 18: 0.000000,0.000001,0.000000 -AtomId 19: 0.000000,0.000001,0.000000 -AtomId 20: 0.000000,0.000001,0.000000 +AtomId 17: 0.000000,0.000000,0.000000 +AtomId 18: 0.000000,0.000000,0.000000 +AtomId 19: 0.000000,0.000000,0.000000 +AtomId 20: 0.000000,0.000000,0.000000 AtomId 21: 0.000000,0.000001,0.000000 -AtomId 22: 0.000000,0.000001,0.000000 -AtomId 23: 0.000000,0.000001,0.000000 -AtomId 24: 0.000000,0.000001,0.000000 -AtomId 25: 0.000000,0.000001,0.000000 -AtomId 26: 0.000000,0.000001,0.000000 -AtomId 27: 0.000000,0.000001,0.000000 -AtomId 28: 0.000000,0.000001,0.000000 -AtomId 29: 0.000000,0.000001,0.000000 -AtomId 30: 0.000000,0.000001,0.000000 -AtomId 31: 0.000000,0.000001,0.000000 +AtomId 22: 0.000000,0.000000,0.000000 +AtomId 23: 0.000000,0.000000,0.000000 +AtomId 24: 0.000000,0.000000,0.000000 +AtomId 25: 0.000000,0.000000,0.000000 +AtomId 26: 0.000000,0.000000,0.000000 +AtomId 27: 0.000000,0.000000,0.000000 +AtomId 28: 0.000000,0.000000,0.000000 +AtomId 29: 0.000000,0.000000,0.000000 +AtomId 30: 0.000000,0.000000,0.000000 +AtomId 31: 0.000000,0.000000,0.000000 -------------------------------------------------------------------------------------------- ---------------MD STEP 0 ------------------ Temperature from velocities: 1400.00 @@ -140,37 +140,37 @@ Energy computations (Hartree) Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.000712,0.000470,0.001079 +AtomId 0: 0.000711,0.000470,0.001079 AtomId 1: 0.000426,0.000143,0.000102 AtomId 2: 0.000525,0.000440,0.000124 -AtomId 3: 0.000256,0.000566,0.000073 -AtomId 4: 0.000748,0.000599,0.000212 -AtomId 5: 0.000047,0.000328,0.000791 +AtomId 3: 0.000257,0.000566,0.000073 +AtomId 4: 0.000749,0.000599,0.000212 +AtomId 5: 0.000048,0.000328,0.000791 AtomId 6: 0.000412,0.000771,0.000020 AtomId 7: 0.000683,0.000741,0.000353 AtomId 8: 0.000284,0.000419,0.000608 -AtomId 9: 0.000133,0.000128,0.000188 +AtomId 9: 0.000134,0.000127,0.000188 AtomId 10: 0.000344,0.000107,0.000582 -AtomId 11: 0.000665,0.000878,0.000233 +AtomId 11: 0.000666,0.000878,0.000233 AtomId 12: 0.000195,0.000234,0.000312 -AtomId 13: 0.000075,0.001090,0.000416 +AtomId 13: 0.000074,0.001090,0.000416 AtomId 14: 0.000018,0.000019,0.000685 -AtomId 15: 0.000067,0.000422,0.000525 -AtomId 16: 0.000115,0.000112,0.000965 +AtomId 15: 0.000067,0.000421,0.000525 +AtomId 16: 0.000114,0.000112,0.000965 AtomId 17: 0.000243,0.000227,0.000641 -AtomId 18: 0.000543,0.000425,0.000147 -AtomId 19: 0.000814,0.000587,0.000084 -AtomId 20: 0.000003,0.000546,0.000358 +AtomId 18: 0.000544,0.000425,0.000147 +AtomId 19: 0.000813,0.000587,0.000083 +AtomId 20: 0.000003,0.000545,0.000358 AtomId 21: 0.000782,0.000522,0.000458 -AtomId 22: 0.000884,0.001001,0.000063 +AtomId 22: 0.000885,0.001001,0.000063 AtomId 23: 0.000843,0.000783,0.000452 -AtomId 24: 0.000251,0.000181,0.001246 +AtomId 24: 0.000250,0.000181,0.001246 AtomId 25: 0.000455,0.000815,0.000216 AtomId 26: 0.000523,0.000252,0.000020 -AtomId 27: 0.000463,0.000009,0.000431 +AtomId 27: 0.000464,0.000009,0.000431 AtomId 28: 0.000779,0.000241,0.000553 AtomId 29: 0.000154,0.000462,0.000186 -AtomId 30: 0.000495,0.000009,0.000662 +AtomId 30: 0.000496,0.000009,0.000662 AtomId 31: 0.000270,0.000047,0.000745 -------------------------------------------------------------------------------------------- ---------------MD STEP 1 ------------------ @@ -197,39 +197,39 @@ SCF iterations converged to the specified tolerance after: 8 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.51348148 + Total energy: -73.51348147 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.001429,0.000920,0.002146 +AtomId 0: 0.001428,0.000920,0.002145 AtomId 1: 0.000843,0.000268,0.000222 -AtomId 2: 0.001058,0.000890,0.000271 +AtomId 2: 0.001057,0.000890,0.000271 AtomId 3: 0.000530,0.001133,0.000136 AtomId 4: 0.001480,0.001243,0.000358 AtomId 5: 0.000103,0.000667,0.001582 -AtomId 6: 0.000849,0.001544,0.000071 -AtomId 7: 0.001397,0.001554,0.000692 +AtomId 6: 0.000849,0.001545,0.000072 +AtomId 7: 0.001397,0.001553,0.000692 AtomId 8: 0.000571,0.000817,0.001225 -AtomId 9: 0.000252,0.000248,0.000380 -AtomId 10: 0.000673,0.000179,0.001132 +AtomId 9: 0.000253,0.000249,0.000380 +AtomId 10: 0.000674,0.000179,0.001132 AtomId 11: 0.001344,0.001734,0.000411 -AtomId 12: 0.000390,0.000457,0.000602 +AtomId 12: 0.000390,0.000458,0.000602 AtomId 13: 0.000189,0.002155,0.000832 -AtomId 14: 0.000046,0.000044,0.001359 -AtomId 15: 0.000086,0.000823,0.001020 +AtomId 14: 0.000046,0.000043,0.001360 +AtomId 15: 0.000086,0.000822,0.001020 AtomId 16: 0.000271,0.000209,0.001953 -AtomId 17: 0.000508,0.000482,0.001276 +AtomId 17: 0.000508,0.000482,0.001275 AtomId 18: 0.001115,0.000855,0.000293 AtomId 19: 0.001633,0.001167,0.000190 AtomId 20: 0.000017,0.001092,0.000714 -AtomId 21: 0.001552,0.001011,0.000920 +AtomId 21: 0.001552,0.001010,0.000920 AtomId 22: 0.001797,0.002052,0.000138 -AtomId 23: 0.001655,0.001551,0.000927 -AtomId 24: 0.000541,0.000345,0.002493 -AtomId 25: 0.000882,0.001619,0.000371 -AtomId 26: 0.001031,0.000460,0.000043 -AtomId 27: 0.000923,0.000008,0.000882 -AtomId 28: 0.001559,0.000532,0.001121 +AtomId 23: 0.001655,0.001552,0.000927 +AtomId 24: 0.000540,0.000345,0.002493 +AtomId 25: 0.000882,0.001618,0.000371 +AtomId 26: 0.001031,0.000461,0.000043 +AtomId 27: 0.000923,0.000009,0.000882 +AtomId 28: 0.001559,0.000531,0.001121 AtomId 29: 0.000288,0.000929,0.000358 AtomId 30: 0.000979,0.000046,0.001303 AtomId 31: 0.000538,0.000085,0.001476 @@ -264,36 +264,36 @@ Energy computations (Hartree) Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- AtomId 0: 0.002155,0.001358,0.003204 -AtomId 1: 0.001252,0.000375,0.000363 -AtomId 2: 0.001600,0.001349,0.000441 +AtomId 1: 0.001252,0.000374,0.000363 +AtomId 2: 0.001600,0.001348,0.000441 AtomId 3: 0.000816,0.001699,0.000184 -AtomId 4: 0.002208,0.001937,0.000445 -AtomId 5: 0.000168,0.001018,0.002373 -AtomId 6: 0.001305,0.002316,0.000149 -AtomId 7: 0.002153,0.002444,0.001017 +AtomId 4: 0.002207,0.001937,0.000445 +AtomId 5: 0.000167,0.001019,0.002373 +AtomId 6: 0.001306,0.002316,0.000149 +AtomId 7: 0.002152,0.002444,0.001017 AtomId 8: 0.000861,0.001194,0.001843 AtomId 9: 0.000356,0.000363,0.000572 AtomId 10: 0.000986,0.000212,0.001649 AtomId 11: 0.002034,0.002577,0.000537 -AtomId 12: 0.000580,0.000673,0.000878 -AtomId 13: 0.000348,0.003205,0.001254 -AtomId 14: 0.000090,0.000075,0.002027 +AtomId 12: 0.000580,0.000673,0.000877 +AtomId 13: 0.000349,0.003204,0.001254 +AtomId 14: 0.000090,0.000074,0.002027 AtomId 15: 0.000056,0.001205,0.001486 AtomId 16: 0.000480,0.000286,0.002976 AtomId 17: 0.000792,0.000760,0.001904 -AtomId 18: 0.001714,0.001295,0.000442 +AtomId 18: 0.001713,0.001295,0.000442 AtomId 19: 0.002460,0.001742,0.000321 -AtomId 20: 0.000040,0.001641,0.001073 -AtomId 21: 0.002309,0.001468,0.001380 -AtomId 22: 0.002749,0.003166,0.000233 -AtomId 23: 0.002451,0.002306,0.001438 +AtomId 20: 0.000041,0.001641,0.001073 +AtomId 21: 0.002309,0.001467,0.001381 +AtomId 22: 0.002749,0.003165,0.000233 +AtomId 23: 0.002450,0.002306,0.001438 AtomId 24: 0.000873,0.000495,0.003742 AtomId 25: 0.001282,0.002412,0.000471 -AtomId 26: 0.001519,0.000630,0.000070 +AtomId 26: 0.001519,0.000631,0.000069 AtomId 27: 0.001375,0.000002,0.001355 AtomId 28: 0.002348,0.000874,0.001712 -AtomId 29: 0.000406,0.001399,0.000514 -AtomId 30: 0.001455,0.000103,0.001929 +AtomId 29: 0.000406,0.001399,0.000515 +AtomId 30: 0.001455,0.000104,0.001929 AtomId 31: 0.000800,0.000112,0.002188 -------------------------------------------------------------------------------------------- Using Split Extrapolated Density for initialization @@ -321,42 +321,42 @@ SCF iterations converged to the specified tolerance after: 4 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.51088512 + Total energy: -73.51088511 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- AtomId 0: 0.002893,0.001783,0.004253 -AtomId 1: 0.001656,0.000458,0.000531 +AtomId 1: 0.001655,0.000458,0.000531 AtomId 2: 0.002155,0.001813,0.000636 AtomId 3: 0.001109,0.002264,0.000212 -AtomId 4: 0.002938,0.002685,0.000479 +AtomId 4: 0.002938,0.002684,0.000479 AtomId 5: 0.000241,0.001380,0.003167 -AtomId 6: 0.001777,0.003081,0.000252 +AtomId 6: 0.001777,0.003082,0.000253 AtomId 7: 0.002961,0.003416,0.001333 AtomId 8: 0.001153,0.001549,0.002456 -AtomId 9: 0.000440,0.000470,0.000763 -AtomId 10: 0.001282,0.000204,0.002132 +AtomId 9: 0.000439,0.000471,0.000763 +AtomId 10: 0.001282,0.000203,0.002132 AtomId 11: 0.002734,0.003406,0.000612 AtomId 12: 0.000760,0.000883,0.001143 -AtomId 13: 0.000558,0.004243,0.001687 +AtomId 13: 0.000558,0.004243,0.001688 AtomId 14: 0.000157,0.000119,0.002692 AtomId 15: 0.000016,0.001577,0.001925 -AtomId 16: 0.000748,0.000340,0.004048 +AtomId 16: 0.000749,0.000340,0.004048 AtomId 17: 0.001094,0.001055,0.002530 -AtomId 18: 0.002337,0.001749,0.000590 -AtomId 19: 0.003299,0.002311,0.000481 -AtomId 20: 0.000070,0.002191,0.001444 +AtomId 18: 0.002336,0.001749,0.000590 +AtomId 19: 0.003299,0.002312,0.000481 +AtomId 20: 0.000071,0.002192,0.001444 AtomId 21: 0.003052,0.001899,0.001837 AtomId 22: 0.003746,0.004350,0.000347 AtomId 23: 0.003240,0.003040,0.001994 -AtomId 24: 0.001247,0.000633,0.004994 -AtomId 25: 0.001656,0.003197,0.000525 +AtomId 24: 0.001247,0.000634,0.004994 +AtomId 25: 0.001657,0.003196,0.000525 AtomId 26: 0.001982,0.000769,0.000097 -AtomId 27: 0.001823,0.000012,0.001857 -AtomId 28: 0.003141,0.001263,0.002319 -AtomId 29: 0.000510,0.001871,0.000652 -AtomId 30: 0.001926,0.000175,0.002542 -AtomId 31: 0.001051,0.000129,0.002882 +AtomId 27: 0.001822,0.000012,0.001857 +AtomId 28: 0.003140,0.001263,0.002319 +AtomId 29: 0.000510,0.001872,0.000652 +AtomId 30: 0.001926,0.000176,0.002542 +AtomId 31: 0.001051,0.000129,0.002883 -------------------------------------------------------------------------------------------- Using Split Extrapolated Density for initialization ---------------MD STEP 4 ------------------ @@ -383,28 +383,28 @@ SCF iterations converged to the specified tolerance after: 4 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.50900542 + Total energy: -73.50900541 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.003645,0.002193,0.005290 +AtomId 0: 0.003645,0.002193,0.005291 AtomId 1: 0.002058,0.000517,0.000730 AtomId 2: 0.002723,0.002279,0.000853 AtomId 3: 0.001408,0.002826,0.000216 AtomId 4: 0.003680,0.003491,0.000465 AtomId 5: 0.000328,0.001751,0.003964 -AtomId 6: 0.002255,0.003839,0.000377 +AtomId 6: 0.002255,0.003838,0.000377 AtomId 7: 0.003831,0.004472,0.001644 AtomId 8: 0.001446,0.001885,0.003059 AtomId 9: 0.000502,0.000571,0.000948 AtomId 10: 0.001559,0.000152,0.002579 AtomId 11: 0.003441,0.004222,0.000635 AtomId 12: 0.000923,0.001087,0.001402 -AtomId 13: 0.000819,0.005270,0.002135 +AtomId 13: 0.000819,0.005270,0.002134 AtomId 14: 0.000252,0.000179,0.003353 AtomId 15: 0.000126,0.001940,0.002335 AtomId 16: 0.001083,0.000365,0.005177 -AtomId 17: 0.001411,0.001362,0.003156 +AtomId 17: 0.001411,0.001362,0.003157 AtomId 18: 0.002982,0.002221,0.000741 AtomId 19: 0.004150,0.002877,0.000669 AtomId 20: 0.000106,0.002742,0.001837 @@ -412,9 +412,9 @@ AtomId 21: 0.003774,0.002302,0.002281 AtomId 22: 0.004801,0.005621,0.000486 AtomId 23: 0.004038,0.003752,0.002605 AtomId 24: 0.001662,0.000761,0.006241 -AtomId 25: 0.002005,0.003969,0.000537 -AtomId 26: 0.002416,0.000878,0.000121 -AtomId 27: 0.002264,0.000030,0.002388 +AtomId 25: 0.002005,0.003970,0.000537 +AtomId 26: 0.002416,0.000877,0.000121 +AtomId 27: 0.002264,0.000031,0.002388 AtomId 28: 0.003945,0.001698,0.002946 AtomId 29: 0.000601,0.002342,0.000769 AtomId 30: 0.002389,0.000255,0.003141 @@ -445,7 +445,7 @@ SCF iterations converged to the specified tolerance after: 4 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.50668591 + Total energy: -73.50668590 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- @@ -455,25 +455,25 @@ AtomId 2: 0.003305,0.002742,0.001094 AtomId 3: 0.001708,0.003384,0.000188 AtomId 4: 0.004449,0.004365,0.000406 AtomId 5: 0.000428,0.002132,0.004764 -AtomId 6: 0.002732,0.004582,0.000518 +AtomId 6: 0.002731,0.004582,0.000518 AtomId 7: 0.004773,0.005619,0.001952 AtomId 8: 0.001740,0.002202,0.003645 -AtomId 9: 0.000542,0.000665,0.001122 +AtomId 9: 0.000543,0.000665,0.001122 AtomId 10: 0.001811,0.000055,0.002987 AtomId 11: 0.004154,0.005026,0.000608 AtomId 12: 0.001068,0.001288,0.001660 AtomId 13: 0.001139,0.006292,0.002600 -AtomId 14: 0.000377,0.000254,0.004014 +AtomId 14: 0.000378,0.000254,0.004014 AtomId 15: 0.000274,0.002295,0.002714 AtomId 16: 0.001492,0.000358,0.006378 -AtomId 17: 0.001741,0.001678,0.003783 +AtomId 17: 0.001740,0.001678,0.003783 AtomId 18: 0.003645,0.002715,0.000894 AtomId 19: 0.005012,0.003435,0.000889 AtomId 20: 0.000146,0.003290,0.002253 AtomId 21: 0.004472,0.002681,0.002711 -AtomId 22: 0.005924,0.006988,0.000651 -AtomId 23: 0.004858,0.004441,0.003282 -AtomId 24: 0.002123,0.000879,0.007487 +AtomId 22: 0.005924,0.006989,0.000651 +AtomId 23: 0.004858,0.004442,0.003282 +AtomId 24: 0.002122,0.000878,0.007487 AtomId 25: 0.002329,0.004729,0.000514 AtomId 26: 0.002816,0.000961,0.000142 AtomId 27: 0.002698,0.000052,0.002952 From a29797a73b5ece82db60c30dfa93b7c7ee90a246 Mon Sep 17 00:00:00 2001 From: Kartick Ramakrishnan Date: Thu, 13 Jun 2024 13:44:43 +0530 Subject: [PATCH 5/6] COmplex ctes GPU change --- .../pseudopotential/complex/accuracyBenchmarks/outputMg2x_5 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/testsGPU/pseudopotential/complex/accuracyBenchmarks/outputMg2x_5 b/testsGPU/pseudopotential/complex/accuracyBenchmarks/outputMg2x_5 index 02c742e68..02e4c1183 100644 --- a/testsGPU/pseudopotential/complex/accuracyBenchmarks/outputMg2x_5 +++ b/testsGPU/pseudopotential/complex/accuracyBenchmarks/outputMg2x_5 @@ -107,5 +107,5 @@ Absolute value of cell stress (Hartree/Bohr^3) ------------------------------------------------------------------------ 0.000872 0.000474 0.000010 0.000475 0.000483 0.000484 -0.000008 0.000487 0.002195 +0.000008 0.000486 0.002195 ------------------------------------------------------------------------ From f612e2326516a83f17f4a1e403c780812b10a407 Mon Sep 17 00:00:00 2001 From: Kartick Ramakrishnan Date: Thu, 13 Jun 2024 13:47:31 +0530 Subject: [PATCH 6/6] Matrix lab ctest script changes --- .../jobscripts/matrixlabgpu18Tasks6GPUs.slurm | 19 +++---- .../jobscripts/matrixlabgpu18Tasks6GPUs.slurm | 54 +++++++++---------- 2 files changed, 37 insertions(+), 36 deletions(-) diff --git a/testsGPU/pseudopotential/complex/jobscripts/matrixlabgpu18Tasks6GPUs.slurm b/testsGPU/pseudopotential/complex/jobscripts/matrixlabgpu18Tasks6GPUs.slurm index f6301a4af..27e23dd78 100644 --- a/testsGPU/pseudopotential/complex/jobscripts/matrixlabgpu18Tasks6GPUs.slurm +++ b/testsGPU/pseudopotential/complex/jobscripts/matrixlabgpu18Tasks6GPUs.slurm @@ -14,18 +14,19 @@ echo "Number of Cores/Task Allocated = $SLURM_CPUS_PER_TASK" . /shared/spack/share/spack/setup-env.sh ###--- For bash Shell spack load gcc@11.3.0 cuda@11.7.0 boost@1.76.0 intel-oneapi-mkl@2022 cmake%gcc@11.3.0 gmake%gcc@11.3.0 ninja openmpi%gcc@11.3.0 numactl@2.0.14%gcc@11.3.0 p4est ^openmpi +# export DFTFE_PATH=/home/nikhilk/dftfe/chebFiltSP/build/release/complex/ +export DFTFE_PATH=/home/nikhilk/dftfe/energyResidual/build/release/complex export UCX_LOG_LEVEL=ERROR export OMP_NUM_THREADS=1 export DFTFE_NUM_THREADS=1 export DEAL_II_NUM_THREADS=1 export ELPA_DEFAULT_omp_threads=1 -srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_1.prm > outputMg2x_1 -srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_2.prm > outputMg2x_2 -srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_3.prm > outputMg2x_3 -srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_4.prm > outputMg2x_4 -srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_5.prm > outputMg2x_5 -srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_6.prm > outputMg2x_6 -srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_7.prm > outputMg2x_7 -srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileBe.prm > outputBe - +srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_1.prm > outputMg2x_1 +srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_2.prm > outputMg2x_2 +srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_3.prm > outputMg2x_3 +srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_4.prm > outputMg2x_4 +srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_5.prm > outputMg2x_5 +srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_6.prm > outputMg2x_6 +srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_7.prm > outputMg2x_7 +srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileBe.prm > outputBe \ No newline at end of file diff --git a/testsGPU/pseudopotential/real/jobscripts/matrixlabgpu18Tasks6GPUs.slurm b/testsGPU/pseudopotential/real/jobscripts/matrixlabgpu18Tasks6GPUs.slurm index fe23632a4..73317877c 100644 --- a/testsGPU/pseudopotential/real/jobscripts/matrixlabgpu18Tasks6GPUs.slurm +++ b/testsGPU/pseudopotential/real/jobscripts/matrixlabgpu18Tasks6GPUs.slurm @@ -14,36 +14,36 @@ echo "Number of Cores/Task Allocated = $SLURM_CPUS_PER_TASK" . /shared/spack/share/spack/setup-env.sh ###--- For bash Shell spack load gcc@11.3.0 cuda@11.7.0 boost@1.76.0 intel-oneapi-mkl@2022 cmake%gcc@11.3.0 gmake%gcc@11.3.0 ninja openmpi%gcc@11.3.0 numactl@2.0.14%gcc@11.3.0 p4est ^openmpi +export DFTFE_PATH=/home/nikhilk/dftfe/publicGithubDevelop/build/release/real/ export UCX_LOG_LEVEL=ERROR export OMP_NUM_THREADS=1 export DFTFE_NUM_THREADS=1 export DEAL_II_NUM_THREADS=1 export ELPA_DEFAULT_omp_threads=1 -srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe Input_MD_0.prm > output_MD_0 -srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe Input_MD_1.prm > output_MD_1 -srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe Input_MD_2.prm > output_MD_2 -srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_1.prm > outputMg2x_1 -srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_1_spingpu.prm > outputMg2x_1_spin_gpu -srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_2.prm > outputMg2x_2 -srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_3.prm > outputMg2x_3 -srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_4.prm > outputMg2x_4 -srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_5.prm > outputMg2x_5 -srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_6.prm > outputMg2x_6 -srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_7.prm > outputMg2x_7 -srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_12.prm > outputMg2x_12 -srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_13.prm > outputMg2x_13 -srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileBe.prm > outputBe - -srun -n 6 --mpi=pmi2 ./dftfe parameterFileN2_1.prm > outputN2_1 -srun -n 6 --mpi=pmi2 ./dftfe parameterFileN2_2.prm > outputN2_2 -srun -n 6 --mpi=pmi2 ./dftfe parameterFileN2_3.prm > outputN2_3 -srun -n 6 --mpi=pmi2 ./dftfe parameterFileN2_4.prm > outputN2_4 -srun -n 6 --mpi=pmi2 ./dftfe parameterFileN2_5.prm > outputN2_5 -srun -n 6 --mpi=pmi2 ./dftfe parameterFileMg2x_8.prm > outputMg2x_8 -srun -n 6 --mpi=pmi2 ./dftfe parameterFileMg2x_9.prm > outputMg2x_9 -srun -n 6 --mpi=pmi2 ./dftfe parameterFileMg2x_10.prm > outputMg2x_10 -srun -n 6 --mpi=pmi2 ./dftfe parameterFileMg2x_11.prm > outputMg2x_11 -srun -n 6 --mpi=pmi2 ./dftfe parameterFileMg2x_14.prm > outputMg2x_14 -srun -n 6 --mpi=pmi2 ./dftfe parameterFileMg2x_15.prm > outputMg2x_15 -srun -n 6 --mpi=pmi2 ./dftfe parameterFileMg2x_16.prm > outputMg2x_16 +srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe Input_MD_0.prm > output_MD_0 +srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe Input_MD_1.prm > output_MD_1 +srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe Input_MD_2.prm > output_MD_2 +srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_1.prm > outputMg2x_1 +srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_1_spingpu.prm > outputMg2x_1_spin_gpu +srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_2.prm > outputMg2x_2 +srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_3.prm > outputMg2x_3 +srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_4.prm > outputMg2x_4 +srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_5.prm > outputMg2x_5 +srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_6.prm > outputMg2x_6 +srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_7.prm > outputMg2x_7 +srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_12.prm > outputMg2x_12 +srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_13.prm > outputMg2x_13 +srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileBe.prm > outputBe +srun -n 6 --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileN2_1.prm > outputN2_1 +srun -n 6 --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileN2_2.prm > outputN2_2 +srun -n 6 --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileN2_3.prm > outputN2_3 +srun -n 6 --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileN2_4.prm > outputN2_4 +srun -n 6 --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileN2_5.prm > outputN2_5 +srun -n 6 --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_8.prm > outputMg2x_8 +srun -n 6 --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_9.prm > outputMg2x_9 +srun -n 6 --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_10.prm > outputMg2x_10 +srun -n 6 --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_11.prm > outputMg2x_11 +srun -n 6 --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_14.prm > outputMg2x_14 +srun -n 6 --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_15.prm > outputMg2x_15 +srun -n 6 --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_16.prm > outputMg2x_16 \ No newline at end of file