diff --git a/templates/lammps/2023.8.2/lammps.2023.8.2.hpckit.config b/templates/lammps/2023.8.2/lammps.2023.8.2.hpckit.config new file mode 100644 index 0000000000000000000000000000000000000000..63c2c55fa437bf45add1f608a87fedf8fe808d11 --- /dev/null +++ b/templates/lammps/2023.8.2/lammps.2023.8.2.hpckit.config @@ -0,0 +1,86 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +lammps/2023.8.2 https://download.lammps.org/tars/lammps-2Aug2023.tar.gz + +[DEPENDENCY] +module purge +./jarvis -install package/hpckit/2024.12.30/ any +module use ${JARVIS_ROOT}/software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles +module load bisheng/compiler4.1.0/bishengmodule bisheng/hmpi2.4.3/hmpi bisheng/kml2.5.0/kml + +export CC=mpicc FC=mpifort CXX=mpicxx + + +[ENV] +module purge +module use ${JARVIS_ROOT}/software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles +module load bisheng/compiler4.1.0/bishengmodule bisheng/hmpi2.4.3/hmpi bisheng/kml2.5.0/kml + +[APP] +app_name = lmp_mpi +build_dir = ${JARVIS_ROOT} +binary_dir = ${JARVIS_ROOT}/software/apps/bisheng4.1.0-hmpi2.4.3/lammps-2Aug2023/src +case_dir = + +[BUILD] +cd ${JARVIS_ROOT} +mkdir -p ${JARVIS_ROOT}/software/apps/bisheng4.1.0-hmpi2.4.3/ +cd ${JARVIS_ROOT}/software/apps/bisheng4.1.0-hmpi2.4.3/ +tar -xvf ${JARVIS_DOWNLOAD}/lammps-2Aug2023.tar.gz +cd lammps-2Aug2023/src +HPCKIT=${JARVIS_ROOT}/software/utils/hpckit/2024.12.30/HPCKit +sed -i "10c\CCFLAGS = -g -O3 -fopenmp -mcpu=hip09 -mllvm -force-customized-pipeline=true -I${HPCKIT}/latest/compiler/bisheng/include/c++/v1 -L${JARVIS_ROOT}/software/utils/hpckit/2024.12.30/HPCKit/latest/compiler/bisheng/lib -std=c++11 -stdlib=libc++ -lc++ -lc++abi" MAKE/Makefile.mpi +sed -i "15c\LINKFLAGS = -g -O3 -fopenmp -mcpu=hip09 -mllvm -force-customized-pipeline=true -L${HPCKIT}/latest/compiler/bisheng/lib -std=c++11 -stdlib=libc++ -lc++ -lc++abi" MAKE/Makefile.mpi +sed -i "53c\FFT_INC = -I${HPCKIT}/latest/kml/bisheng/include" MAKE/Makefile.mpi +sed -i "54c\FFT_PATH = -L${HPCKIT}/latest/kml/bisheng/lib/sve" MAKE/Makefile.mpi +sed -i '55c\FFT_LIB = -lkfft_omp -lkfft' MAKE/Makefile.mpi + +make yes-KSPACE +make yes-MPIIO +make yes-MOLECULE +make yes-MANYBODY +make yes-RIGID +make yes-OPENMP +make mpi -j + + +[CLEAN] +rm -rf $JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/lammps-2Aug2023 + +[RUN] +run = +binary = $JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/lammps-2Aug2023/src/lmp_mpi +nodes = 1 + +[BATCH] +#定义日志文件 +LOG_FILE="lammps-proformance.log" + +>"$LOG_FILE" + +$RUN_TOOL "lmp_mpi" "mpirun --allow-run-as-root -np 128 lmp_mpi -i XXXX" $LOG_FILE +#mpirun --allow-run-as-root -np 128 lmp_mpi -i XXXXX + +echo "All commands executed. Performance log saved to $LOG_FILE" + +[JOB] +#!/bin/sh +#DSUB -n lammps_test +#DSUB --mpi hmpi +#DSUB -q default +#DSUB -N 1 +#DSUB -R cpu=128 +#DSUB -oo out.%J.out +#DSUB -oe error.%J.err + +LOG_FILE="lammps-proformance.log" + +>"$LOG_FILE" + +$RUN_TOOL "lmp_mpi" "mpirun --allow-run-as-root -np 128 lmp_mpi -i XXXX" $LOG_FILE + +echo "All commands executed. Performance log saved to $LOG_FILE" + +