From cd42411d7cbb943eb87e9199bc2f0361e7127191 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Thu, 22 Jul 2021 00:06:30 +0200 Subject: [PATCH] benchmarks: Add diag_cu[72,144]_broy.inp (Marcella Iannuzzi) --- benchmarks/QS_single_node/diag_cu144_broy.inp | 146 ++++++++++++++++++ benchmarks/QS_single_node/diag_cu72_broy.inp | 142 +++++++++++++++++ tools/docker/scripts/test_performance.sh | 1 + 3 files changed, 289 insertions(+) create mode 100644 benchmarks/QS_single_node/diag_cu144_broy.inp create mode 100644 benchmarks/QS_single_node/diag_cu72_broy.inp diff --git a/benchmarks/QS_single_node/diag_cu144_broy.inp b/benchmarks/QS_single_node/diag_cu144_broy.inp new file mode 100644 index 0000000000..7ac443c693 --- /dev/null +++ b/benchmarks/QS_single_node/diag_cu144_broy.inp @@ -0,0 +1,146 @@ +&GLOBAL + PROJECT diag_cu72_broy + ! Do not compute forces to avoid performance cliff of grid_integrate_task_list on GPU. + RUN_TYPE ENERGY + &PRINT_ELPA ON + &END PRINT_ELPA +&END GLOBAL +&FORCE_EVAL + METHOD Quickstep + STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + NGRIDS 5 + CUTOFF 400 + REL_CUTOFF 40 + &END MGRID + &QS + METHOD GPW + EXTRAPOLATION USE_PREV_WF + &END QS + &SCF + SCF_GUESS ATOMIC + EPS_SCF 1.0E-6 + ADDED_MOS 100 + &SMEAR ON + METHOD FERMI_DIRAC + ELECTRONIC_TEMPERATURE [K] 300 + &END SMEAR + &DIAGONALIZATION + ALGORITHM STANDARD + EPS_ADAPT 0.01 + &END DIAGONALIZATION + &MIXING + METHOD BROYDEN_MIXING + ALPHA 0.1 + BETA 1.5 + NBROYDEN 8 + &END + &PRINT + &RESTART OFF + &END + &END + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &VDW_POTENTIAL + POTENTIAL_TYPE NON_LOCAL + &NON_LOCAL + CUTOFF 300 + TYPE RVV10 + KERNEL_FILE_NAME rVV10_kernel_table.dat + &END NON_LOCAL + &END VDW_POTENTIAL + &END XC + &END DFT + &SUBSYS + &TOPOLOGY + MULTIPLE_UNIT_CELL 2 1 1 + &END + &CELL + ABC 15.315933 13.263986 4.168469 + MULTIPLE_UNIT_CELL 2 1 1 + &END CELL + &COORD + Cu 0. -5.895105 -4.168469 + Cu -2.5526555 -5.895105 -4.168469 + Cu -3.8289833 -3.6844404 -4.168469 + Cu -1.2763277 -3.6844404 -4.168469 + Cu 5.105311 -5.895105 -4.168469 + Cu 2.5526555 -5.895105 -4.168469 + Cu 1.2763276 -3.6844404 -4.168469 + Cu 3.8289833 -3.6844404 -4.168469 + Cu -5.1053114 -5.895105 -4.168469 + Cu 7.6579666 -5.895105 -4.168469 + Cu 6.3816385 -3.6844404 -4.168469 + Cu -6.3816395 -3.6844404 -4.168469 + Cu 0. -1.4737763 -4.168469 + Cu -2.5526555 -1.4737763 -4.168469 + Cu -3.8289833 0.7368884 -4.168469 + Cu -1.2763277 0.7368884 -4.168469 + Cu 5.105311 -1.4737763 -4.168469 + Cu 2.5526555 -1.4737763 -4.168469 + Cu 1.2763276 0.7368884 -4.168469 + Cu 3.8289833 0.7368884 -4.168469 + Cu -5.1053114 -1.4737763 -4.168469 + Cu 7.6579666 -1.4737763 -4.168469 + Cu 6.3816385 0.7368884 -4.168469 + Cu -6.3816395 0.7368884 -4.168469 + Cu 0. 2.9475527 -4.168469 + Cu -2.5526555 2.9475527 -4.168469 + Cu -3.8289833 5.1582174 -4.168469 + Cu -1.2763277 5.1582174 -4.168469 + Cu 5.105311 2.9475527 -4.168469 + Cu 2.5526555 2.9475527 -4.168469 + Cu 1.2763276 5.1582174 -4.168469 + Cu 3.8289833 5.1582174 -4.168469 + Cu -5.1053114 2.9475527 -4.168469 + Cu 7.6579666 2.9475527 -4.168469 + Cu 6.3816385 5.1582174 -4.168469 + Cu -6.3816395 5.1582174 -4.168469 + Cu 2.5526555 5.8951044 -2.0842345 + Cu 0. 5.8951044 -2.0842345 + Cu -1.2763278 -5.158217 -2.0842345 + Cu 1.2763277 -5.158217 -2.0842345 + Cu 7.6579666 5.8951044 -2.0842345 + Cu 5.105311 5.8951044 -2.0842345 + Cu 3.828983 -5.158217 -2.0842345 + Cu 6.3816385 -5.158217 -2.0842345 + Cu -2.5526562 5.8951044 -2.0842345 + Cu -5.1053114 5.8951044 -2.0842345 + Cu -6.3816395 -5.158217 -2.0842345 + Cu -3.8289843 -5.158217 -2.0842345 + Cu 2.5526555 -2.9475527 -2.0842345 + Cu 0. -2.9475527 -2.0842345 + Cu -1.2763278 -0.73688793 -2.0842345 + Cu 1.2763277 -0.73688793 -2.0842345 + Cu 7.6579666 -2.9475527 -2.0842345 + Cu 5.105311 -2.9475527 -2.0842345 + Cu 3.828983 -0.73688793 -2.0842345 + Cu 6.3816385 -0.73688793 -2.0842345 + Cu -2.5526562 -2.9475527 -2.0842345 + Cu -5.1053114 -2.9475527 -2.0842345 + Cu -6.3816395 -0.73688793 -2.0842345 + Cu -3.8289843 -0.73688793 -2.0842345 + Cu 2.5526555 1.4737759 -2.0842345 + Cu 0. 1.4737759 -2.0842345 + Cu -1.2763278 3.6844397 -2.0842345 + Cu 1.2763277 3.6844397 -2.0842345 + Cu 7.6579666 1.4737759 -2.0842345 + Cu 5.105311 1.4737759 -2.0842345 + Cu 3.828983 3.6844397 -2.0842345 + Cu 6.3816385 3.6844397 -2.0842345 + Cu -2.5526562 1.4737759 -2.0842345 + Cu -5.1053114 1.4737759 -2.0842345 + Cu -6.3816395 3.6844397 -2.0842345 + Cu -3.8289843 3.6844397 -2.0842345 + &END COORD + &KIND Cu + BASIS_SET DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q11 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/benchmarks/QS_single_node/diag_cu72_broy.inp b/benchmarks/QS_single_node/diag_cu72_broy.inp new file mode 100644 index 0000000000..9261a3e1d5 --- /dev/null +++ b/benchmarks/QS_single_node/diag_cu72_broy.inp @@ -0,0 +1,142 @@ +&GLOBAL + PROJECT diag_cu72_broy + ! Do not compute forces to avoid performance cliff of grid_integrate_task_list on GPU. + RUN_TYPE ENERGY + &PRINT_ELPA ON + &END PRINT_ELPA +&END GLOBAL +&FORCE_EVAL + METHOD Quickstep + STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + NGRIDS 5 + CUTOFF 400 + REL_CUTOFF 40 + &END MGRID + &QS + METHOD GPW + EXTRAPOLATION USE_PREV_WF + &END QS + &SCF + SCF_GUESS ATOMIC + EPS_SCF 1.0E-6 + ADDED_MOS 100 + &SMEAR ON + METHOD FERMI_DIRAC + ELECTRONIC_TEMPERATURE [K] 300 + &END SMEAR + &DIAGONALIZATION + ALGORITHM STANDARD + EPS_ADAPT 0.01 + &END DIAGONALIZATION + &MIXING + METHOD BROYDEN_MIXING + ALPHA 0.1 + BETA 1.5 + NBROYDEN 8 + &END + &PRINT + &RESTART OFF + &END + &END + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &VDW_POTENTIAL + POTENTIAL_TYPE NON_LOCAL + &NON_LOCAL + CUTOFF 300 + TYPE RVV10 + KERNEL_FILE_NAME rVV10_kernel_table.dat + &END NON_LOCAL + &END VDW_POTENTIAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 15.315933 13.263986 4.168469 + &END CELL + &COORD + Cu 0. -5.895105 -4.168469 + Cu -2.5526555 -5.895105 -4.168469 + Cu -3.8289833 -3.6844404 -4.168469 + Cu -1.2763277 -3.6844404 -4.168469 + Cu 5.105311 -5.895105 -4.168469 + Cu 2.5526555 -5.895105 -4.168469 + Cu 1.2763276 -3.6844404 -4.168469 + Cu 3.8289833 -3.6844404 -4.168469 + Cu -5.1053114 -5.895105 -4.168469 + Cu 7.6579666 -5.895105 -4.168469 + Cu 6.3816385 -3.6844404 -4.168469 + Cu -6.3816395 -3.6844404 -4.168469 + Cu 0. -1.4737763 -4.168469 + Cu -2.5526555 -1.4737763 -4.168469 + Cu -3.8289833 0.7368884 -4.168469 + Cu -1.2763277 0.7368884 -4.168469 + Cu 5.105311 -1.4737763 -4.168469 + Cu 2.5526555 -1.4737763 -4.168469 + Cu 1.2763276 0.7368884 -4.168469 + Cu 3.8289833 0.7368884 -4.168469 + Cu -5.1053114 -1.4737763 -4.168469 + Cu 7.6579666 -1.4737763 -4.168469 + Cu 6.3816385 0.7368884 -4.168469 + Cu -6.3816395 0.7368884 -4.168469 + Cu 0. 2.9475527 -4.168469 + Cu -2.5526555 2.9475527 -4.168469 + Cu -3.8289833 5.1582174 -4.168469 + Cu -1.2763277 5.1582174 -4.168469 + Cu 5.105311 2.9475527 -4.168469 + Cu 2.5526555 2.9475527 -4.168469 + Cu 1.2763276 5.1582174 -4.168469 + Cu 3.8289833 5.1582174 -4.168469 + Cu -5.1053114 2.9475527 -4.168469 + Cu 7.6579666 2.9475527 -4.168469 + Cu 6.3816385 5.1582174 -4.168469 + Cu -6.3816395 5.1582174 -4.168469 + Cu 2.5526555 5.8951044 -2.0842345 + Cu 0. 5.8951044 -2.0842345 + Cu -1.2763278 -5.158217 -2.0842345 + Cu 1.2763277 -5.158217 -2.0842345 + Cu 7.6579666 5.8951044 -2.0842345 + Cu 5.105311 5.8951044 -2.0842345 + Cu 3.828983 -5.158217 -2.0842345 + Cu 6.3816385 -5.158217 -2.0842345 + Cu -2.5526562 5.8951044 -2.0842345 + Cu -5.1053114 5.8951044 -2.0842345 + Cu -6.3816395 -5.158217 -2.0842345 + Cu -3.8289843 -5.158217 -2.0842345 + Cu 2.5526555 -2.9475527 -2.0842345 + Cu 0. -2.9475527 -2.0842345 + Cu -1.2763278 -0.73688793 -2.0842345 + Cu 1.2763277 -0.73688793 -2.0842345 + Cu 7.6579666 -2.9475527 -2.0842345 + Cu 5.105311 -2.9475527 -2.0842345 + Cu 3.828983 -0.73688793 -2.0842345 + Cu 6.3816385 -0.73688793 -2.0842345 + Cu -2.5526562 -2.9475527 -2.0842345 + Cu -5.1053114 -2.9475527 -2.0842345 + Cu -6.3816395 -0.73688793 -2.0842345 + Cu -3.8289843 -0.73688793 -2.0842345 + Cu 2.5526555 1.4737759 -2.0842345 + Cu 0. 1.4737759 -2.0842345 + Cu -1.2763278 3.6844397 -2.0842345 + Cu 1.2763277 3.6844397 -2.0842345 + Cu 7.6579666 1.4737759 -2.0842345 + Cu 5.105311 1.4737759 -2.0842345 + Cu 3.828983 3.6844397 -2.0842345 + Cu 6.3816385 3.6844397 -2.0842345 + Cu -2.5526562 1.4737759 -2.0842345 + Cu -5.1053114 1.4737759 -2.0842345 + Cu -6.3816395 3.6844397 -2.0842345 + Cu -3.8289843 3.6844397 -2.0842345 + &END COORD + &KIND Cu + BASIS_SET DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q11 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tools/docker/scripts/test_performance.sh b/tools/docker/scripts/test_performance.sh index 5276c62677..88ab6061b8 100755 --- a/tools/docker/scripts/test_performance.sh +++ b/tools/docker/scripts/test_performance.sh @@ -54,6 +54,7 @@ BENCHMARKS=( "QS/H2O-64_nonortho.inp" "QS_single_node/H2O-hyb.inp" "QS_single_node/GW_PBE_4benzene.inp" + "QS_single_node/diag_cu144_broy.inp" "QS_single_node/bench_dftb.inp" "QS_single_node/dbcsr.inp" "QMMM_MQAE/MQAE_single_node.inp"