From b5792fd7d7b955df7cb86f9e202b4c2807c045a5 Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Thu, 20 Feb 2025 11:56:28 +0100 Subject: [PATCH] Update CSCS CI workflow for eiger - Add a new test folder CI with a small, medium and large water benchmark test input - Reduce test output size - Run medium test only - Apply more specific pipeline task names --- benchmarks/CI/H2O-128_md.inp | 457 ++++++++++++++++++ benchmarks/CI/H2O-32_md.inp | 169 +++++++ .../{QS/00512_H2O => CI}/H2O-512_md.inp | 2 +- ci/cscs-ci.yml | 12 +- ci/docker/build_cp2k_psmp.Dockerfile | 6 +- 5 files changed, 636 insertions(+), 10 deletions(-) create mode 100644 benchmarks/CI/H2O-128_md.inp create mode 100644 benchmarks/CI/H2O-32_md.inp rename benchmarks/{QS/00512_H2O => CI}/H2O-512_md.inp (99%) diff --git a/benchmarks/CI/H2O-128_md.inp b/benchmarks/CI/H2O-128_md.inp new file mode 100644 index 0000000000..8fc97c28e3 --- /dev/null +++ b/benchmarks/CI/H2O-128_md.inp @@ -0,0 +1,457 @@ +&GLOBAL + PREFERRED_DIAG_LIBRARY ScaLAPACK + PRINT_LEVEL low + PROJECT H2O-128_md + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 4 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 480 + REL_CUTOFF 60 + &END MGRID + &PRINT + &HIRSHFELD off + &END HIRSHFELD + &MULLIKEN off + &END MULLIKEN + &END PRINT + &QS + EPS_DEFAULT 1.0E-14 + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 + SCF_GUESS atomic + &OT on + MINIMIZER CG + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF on + EPS_SCF 1.0E-7 + MAX_SCF 3 + &END OUTER_SCF + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 15.6404 15.6404 15.6404 + &END CELL + # 128 H2O (TIP5P,1bar,300K) a = 15.6404 + &COORD + O 4.963362 8.433745 6.522726 + O 8.071195 10.247451 13.276063 + O 13.850862 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6.518696 10.163169 12.404063 + H 5.158628 10.311483 11.755901 + H 14.513415 7.228639 13.841660 + H 15.188680 7.517995 15.165361 + H 10.884896 7.694003 10.264136 + H 9.537008 8.263555 9.875929 + H 10.169920 3.541428 11.031858 + H 9.058984 4.472429 11.468839 + H 12.939998 0.748518 6.560183 + H 13.359162 -0.684568 6.310259 + H 6.806079 13.363518 2.113876 + H 8.230720 13.707514 1.734455 + H 1.376337 4.428271 4.859101 + H 0.026246 3.773603 4.657706 + H 11.202848 10.713245 9.674853 + H 11.207901 10.618858 8.163906 + H 0.837038 2.574495 2.447059 + H 0.139223 3.694244 1.704691 + H 13.344499 9.479144 4.940640 + H 12.047898 10.250105 4.812811 + H 8.179005 2.196707 8.280643 + H 8.921781 3.193061 7.416086 + H 11.996578 12.747212 15.501818 + H 11.029996 11.611989 15.239368 + H 11.753251 3.258077 14.048538 + H 11.376661 2.489403 12.799853 + H 10.727878 5.872638 11.392980 + H 12.187517 6.272930 11.359562 + H 12.694899 7.220715 3.599910 + H 12.399226 8.692890 3.407107 + H 1.995254 8.322850 11.839802 + H 0.706423 7.563149 11.608147 + H 10.003095 4.632780 8.907355 + H 10.980630 4.590207 7.752146 + H 3.257893 13.092363 14.136724 + H 2.487394 13.891684 13.107495 + H 2.594800 2.360087 13.222239 + H 3.067392 1.638961 11.977840 + H 4.204283 7.807066 12.889816 + H 4.120864 9.063058 13.730900 + &END COORD + &KIND H + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PBE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/benchmarks/CI/H2O-32_md.inp b/benchmarks/CI/H2O-32_md.inp new file mode 100644 index 0000000000..fd23a10d82 --- /dev/null +++ b/benchmarks/CI/H2O-32_md.inp @@ -0,0 +1,169 @@ +&GLOBAL + PREFERRED_DIAG_LIBRARY ScaLAPACK + PRINT_LEVEL low + PROJECT H2O-32_md + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 4 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 480 + REL_CUTOFF 60 + &END MGRID + &PRINT + &HIRSHFELD off + &END HIRSHFELD + &MULLIKEN off + &END MULLIKEN + &END PRINT + &QS + EPS_DEFAULT 1.0E-14 + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 + SCF_GUESS atomic + &OT on + MINIMIZER CG + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF on + EPS_SCF 1.0E-7 + MAX_SCF 3 + &END OUTER_SCF + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 9.8528 9.8528 9.8528 + &END CELL + # 32 H2O (TIP5P,1bar,300K) a = 9.8528 + &COORD + O 2.280398 9.146539 5.088696 + O 1.251703 2.406261 7.769908 + O 1.596302 6.920128 0.656695 + O 2.957518 3.771868 1.877387 + O 0.228972 5.884026 6.532308 + O 9.023431 6.119654 0.092451 + O 7.256289 8.493641 5.772041 + O 5.090422 9.467016 0.743177 + O 6.330888 7.363471 3.747750 + O 7.763819 8.349367 9.279457 + O 8.280798 3.837153 5.799282 + O 8.878250 2.025797 1.664102 + O 9.160372 0.285100 6.871004 + O 4.962043 4.134437 0.173376 + O 2.802896 8.690383 2.435952 + O 9.123223 3.549232 8.876721 + O 1.453702 1.402538 2.358278 + O 6.536550 1.146790 7.609732 + O 2.766709 0.881503 9.544263 + O 0.856426 2.075964 5.010625 + O 6.386036 1.918950 0.242690 + O 2.733023 4.452756 5.850203 + O 4.600039 9.254314 6.575944 + O 3.665373 6.210561 3.158420 + O 3.371648 6.925594 7.476036 + O 5.287920 3.270653 6.155080 + O 5.225237 6.959594 9.582991 + O 0.846293 5.595877 3.820630 + O 9.785620 8.164617 3.657879 + O 8.509982 4.430362 2.679946 + O 1.337625 8.580920 8.272484 + O 8.054437 9.221335 1.991376 + H 1.762019 9.820429 5.528454 + H 3.095987 9.107088 5.588186 + H 0.554129 2.982634 8.082024 + H 1.771257 2.954779 7.182181 + H 2.112148 6.126321 0.798136 + H 1.776389 7.463264 1.424030 + H 3.754249 3.824017 1.349436 + H 3.010580 4.524142 2.466878 + H 0.939475 5.243834 6.571945 + H 0.515723 6.520548 5.877445 + H 9.852960 6.490366 0.393593 + H 8.556008 6.860063 -0.294256 + H 7.886607 7.941321 6.234506 + H 7.793855 9.141028 5.315813 + H 4.467366 9.971162 0.219851 + H 5.758685 10.102795 0.998994 + H 6.652693 7.917443 3.036562 + H 6.711966 7.743594 4.539279 + H 7.751955 8.745180 10.150905 + H 7.829208 9.092212 8.679343 + H 8.312540 3.218330 6.528858 + H 8.508855 4.680699 6.189990 + H 9.742249 1.704975 1.922581 + H 8.799060 2.876412 2.095861 + H 9.505360 1.161677 6.701213 + H 9.920117 -0.219794 7.161006 + H 4.749903 4.186003 -0.758595 + H 5.248010 5.018415 0.403676 + H 3.576065 9.078451 2.026264 + H 2.720238 9.146974 3.273164 + H 9.085561 4.493058 9.031660 + H 9.215391 3.166305 9.749133 + H 1.999705 2.060411 1.927796 + H 1.824184 0.564565 2.081195 + H 7.430334 0.849764 7.438978 + H 6.576029 1.537017 8.482885 + H 2.415851 1.576460 8.987338 + H 2.276957 0.099537 9.289499 + H 1.160987 1.818023 4.140602 + H 0.350256 2.874437 4.860741 + H 5.768804 2.638450 0.375264 + H 7.221823 2.257514 0.563730 + H 3.260797 5.243390 5.962382 + H 3.347848 3.732214 5.988196 + H 5.328688 9.073059 5.982269 + H 5.007063 9.672150 7.334875 + H 4.566850 6.413356 3.408312 + H 3.273115 7.061666 2.963521 + H 3.878372 7.435003 6.843607 + H 3.884673 6.966316 8.283117 + H 5.918240 3.116802 5.451335 + H 5.355924 2.495093 6.711958 + H 5.071858 7.687254 10.185667 + H 6.106394 7.112302 9.241707 + H 1.637363 5.184910 4.169264 + H 0.427645 4.908936 3.301903 + H 9.971698 7.227076 3.709104 + H 10.647901 8.579244 3.629806 + H 8.046808 5.126383 2.213838 + H 7.995317 4.290074 3.474723 + H 1.872601 7.864672 7.930401 + H 0.837635 8.186808 8.987268 + H 8.314696 10.115534 2.212519 + H 8.687134 8.667252 2.448452 + &END COORD + &KIND H + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PBE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/benchmarks/QS/00512_H2O/H2O-512_md.inp b/benchmarks/CI/H2O-512_md.inp similarity index 99% rename from benchmarks/QS/00512_H2O/H2O-512_md.inp rename to benchmarks/CI/H2O-512_md.inp index 794e04f37f..0f1b22484d 100644 --- a/benchmarks/QS/00512_H2O/H2O-512_md.inp +++ b/benchmarks/CI/H2O-512_md.inp @@ -1,6 +1,6 @@ &GLOBAL PREFERRED_DIAG_LIBRARY ScaLAPACK - PRINT_LEVEL medium + PRINT_LEVEL low PROJECT H2O-512_md RUN_TYPE MD &END GLOBAL diff --git a/ci/cscs-ci.yml b/ci/cscs-ci.yml index 0f824f0723..e28c998f34 100644 --- a/ci/cscs-ci.yml +++ b/ci/cscs-ci.yml @@ -8,7 +8,7 @@ stages: variables: PERSIST_IMAGE_NAME: $CSCS_REGISTRY_PATH/cp2k:$CI_COMMIT_SHORT_SHA -build_cp2k: +build cp2k eiger: extends: .container-builder-cscs-zen2 stage: build timeout: 1h @@ -29,18 +29,18 @@ build_cp2k: DOCKERFILE: ci/docker/build_cp2k_psmp.Dockerfile MPICH_VERSION: 3.1.4 -test_cp2k: +test cp2k eiger: extends: .container-runner-eiger-zen2 stage: test - needs: [build_cp2k] + needs: ["build cp2k eiger"] timeout: 1h image: ${PERSIST_IMAGE_NAME} script: - - cp2k.popt /opt/cp2k/benchmarks/QS/00512_H2O/H2O-512_md.inp + - cp2k /opt/cp2k/benchmarks/CI/H2O-128_md.inp variables: - OMP_NUM_THREADS: 1 + OMP_NUM_THREADS: 2 SLURM_CONSTRAINT: mc SLURM_HINT: nomultithread SLURM_JOB_NUM_NODES: 1 - SLURM_NTASKS_PER_NODE: 128 + SLURM_NTASKS_PER_NODE: 64 USE_MPI: YES diff --git a/ci/docker/build_cp2k_psmp.Dockerfile b/ci/docker/build_cp2k_psmp.Dockerfile index a1dfd853b7..1e1e996957 100644 --- a/ci/docker/build_cp2k_psmp.Dockerfile +++ b/ci/docker/build_cp2k_psmp.Dockerfile @@ -113,7 +113,7 @@ RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build # Stage 1b: Build CP2K with CMake WORKDIR /opt/cp2k COPY ./CMakeLists.txt . -COPY ./benchmarks/QS/00512_H2O ./benchmarks/QS/00512_H2O +COPY ./benchmarks/CI ./benchmarks/CI COPY ./cmake ./cmake COPY ./data ./data COPY ./src ./src @@ -191,8 +191,8 @@ COPY --from=build /opt/cp2k/share ./share COPY --from=build /opt/cp2k/tests ./tests COPY --from=build /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks -# Install CP2K/Quickstep benchmarks -COPY --from=build /opt/cp2k/benchmarks/QS ./benchmarks/QS +# Install CP2K/Quickstep CI benchmarks +COPY --from=build /opt/cp2k/benchmarks/CI ./benchmarks/CI # Create links to CP2K binaries WORKDIR /opt/cp2k/bin