From a7694a868aa1346002bf180689b0174beb264889 Mon Sep 17 00:00:00 2001 From: jsfhd <2162443403@qq.com> Date: Fri, 7 Mar 2025 10:27:14 +0800 Subject: [PATCH 1/2] add nwchem-6.8.1 templates --- .../6.8.1/data.nwchem.arm.cpu.hpckit.config | 82 +++++++++++++++++++ 1 file changed, 82 insertions(+) create mode 100644 templates/nwchem/6.8.1/data.nwchem.arm.cpu.hpckit.config diff --git a/templates/nwchem/6.8.1/data.nwchem.arm.cpu.hpckit.config b/templates/nwchem/6.8.1/data.nwchem.arm.cpu.hpckit.config new file mode 100644 index 0000000..aac6861 --- /dev/null +++ b/templates/nwchem/6.8.1/data.nwchem.arm.cpu.hpckit.config @@ -0,0 +1,82 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +nwchem/6.8.1 https://codeload.github.com/NWChemgit/NWChem/tar.gz/6.8.1-release nwchem-6.8.1-release.tar.gz +ga/5.6.5 https://github.com/edoapra/ga/releases/download/v5.6.5/ga-5.6.5.tar.gz + +[DEPENDENCY] +./jarvis -install package/hpckit/2024.12.30/ any +module use software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles +module purge +module load bisheng/compiler4.1.0/bishengmodule bisheng/hmpi2.4.3/hmpi +module load gcc/compiler12.3.1/gccmodule +export CC=mpicc FC=mpifort CXX=mpicxx + +[ENV] +module use ${JARVIS_ROOT}/software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles +module purge +module load bisheng/compiler4.1.0/bishengmodule bisheng/hmpi2.4.3/hmpi +module load gcc/compiler12.3.1/gccmodule +export PATH=$JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/nwchem-6.8.1/bin/LINUX64:$PATH + +[APP] +app_name = nwchem +build_dir = $JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/nwchem-6.8.1 +binary_dir = $JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/nwchem-6.8.1/bin/LINUX64 +case_dir = $JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/nwchem-6.8.1/web/benchmarks/dft + +[BUILD] +set -x +mkdir -p $JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/nwchem-6.8.1 +rm -rf $JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/nwchem-6.8.1/* +tar xf ${JARVIS_DOWNLOAD}/nwchem-6.8.1-release.tar.gz --strip-components 1 -C $JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/nwchem-6.8.1 +cd $JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/nwchem-6.8.1 +export NWCHEM_TOP=$JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/nwchem-6.8.1 +export NWCHEM_TARGET=LINUX64 +export NWCHEM_MODULES=all +export USE_MPI=y +export USE_INTERNALBLAS=y +export NWCHEM_LONG_PATHS=Y +cd src/tools +cp ${JARVIS_DOWNLOAD}/ga-5.6.5.tar.gz ./ +tar -xf ga-5.6.5.tar.gz +cd ../ +make nwchem_config +make FC=flang + +[CLEAN] +rm -rf $JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/nwchem-6.8.1/* + +[RUN] +run = +binary = $JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/nwchem-6.8.1/bin/LINUX64/nwchem +nodes = 1 + +[BATCH] +#定义日志文件 +LOG_FILE="nwchem-proformance.log" + +>"$LOG_FILE" +#$RUN_TOOL "nwchem nwchem" "mpirun --allow-run-as-root -np 64 nwchem siosi6.nw -v" $LOG_FILE +mpirun --allow-run-as-root -np 64 nwchem siosi6.nw -v + +echo "All commands executed. Performance log saved to $LOG_FILE" + +[JOB] +#!/bin/sh +#DSUB -n nwchem_test +#DSUB --mpi hmpi +#DSUB -q default +#DSUB -N 1 +#DSUB -R cpu=128 +#DSUB -oo nwchem.%J.out +#DSUB -oe nwchem.%J.err + +LOG_FILE="nwchem-proformance.log" + +>"$LOG_FILE" +$RUN_TOOL "nwchem nwchem" "mpirun --allow-run-as-root -np 64 nwchem siosi6.nw -v" $LOG_FILE +#mpirun --allow-run-as-root -np 64 nwchem siosi6.nw -v + +echo "ALL commands executed. Performance log saved to $LOG_FILE" -- Gitee From 7568f3cccbeca5918d4d34ea34d63f774fd2d312 Mon Sep 17 00:00:00 2001 From: dingronghua <2162443403@qq.com> Date: Fri, 7 Mar 2025 02:38:27 +0000 Subject: [PATCH 2/2] update templates/nwchem/6.8.1/data.nwchem.arm.cpu.hpckit.config. Signed-off-by: dingronghua <2162443403@qq.com> --- templates/nwchem/6.8.1/data.nwchem.arm.cpu.hpckit.config | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/templates/nwchem/6.8.1/data.nwchem.arm.cpu.hpckit.config b/templates/nwchem/6.8.1/data.nwchem.arm.cpu.hpckit.config index aac6861..3cb277a 100644 --- a/templates/nwchem/6.8.1/data.nwchem.arm.cpu.hpckit.config +++ b/templates/nwchem/6.8.1/data.nwchem.arm.cpu.hpckit.config @@ -58,8 +58,8 @@ nodes = 1 LOG_FILE="nwchem-proformance.log" >"$LOG_FILE" -#$RUN_TOOL "nwchem nwchem" "mpirun --allow-run-as-root -np 64 nwchem siosi6.nw -v" $LOG_FILE -mpirun --allow-run-as-root -np 64 nwchem siosi6.nw -v +$RUN_TOOL "nwchem nwchem" "mpirun --allow-run-as-root -np 64 nwchem siosi6.nw -v" $LOG_FILE +#mpirun --allow-run-as-root -np 64 nwchem siosi6.nw -v echo "All commands executed. Performance log saved to $LOG_FILE" -- Gitee