diff --git a/templates/dl_poly/1.1/dl_poly.arm.cpu.bisheng.hmpi.config b/templates/dl_poly/1.1/dl_poly.arm.cpu.bisheng.hmpi.config new file mode 100644 index 0000000000000000000000000000000000000000..d096daa5d46d8bde9657aaeb92e8bf44d5a53e39 --- /dev/null +++ b/templates/dl_poly/1.1/dl_poly.arm.cpu.bisheng.hmpi.config @@ -0,0 +1,57 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +dl_poly/1.1 https://gitlab.com/DL_POLY_Classic/dl_poly/-/archive/RELEASE-1-10/dl_poly-RELEASE-1-10.tar.gz dl_poly-RELEASE-1-10.tar.gz +TEST41 https://gitlab.com/DL_POLY_Classic/tests/-/raw/master/TEST41.tar.gz TEST41.tar.gz + +[DEPENDENCY] +set -e +set -x +yum install -y make cmake +module purge +./jarvis -install bisheng/4.1.0 com +module use ./software/modulefiles +module load bisheng/4.1.0 +export CC=`which clang` +export CXX=`which clang++` +export FC=`which flang` +./jarvis -install hmpi/2.4.2 clang +module use ./software/moduledeps/bisheng4.1.0 +module load hmpi/2.4.2 +tar -vzxf ${JARVIS_DOWNLOAD}/dl_poly-RELEASE-1-10.tar.gz +tar -vzxf ${JARVIS_DOWNLOAD}/TEST41.tar.gz + +[ENV] +module purge +module use ./software/modulefiles +module load bisheng/4.1.0 +module use ./software/moduledeps/bisheng4.1.0 +module load hmpi/2.4.2 +export CC=`which clang` +export CXX=`which clang++` +export FC=`which flang` + +[APP] +app_name = diamond +build_dir = ${JARVIS_ROOT}/dl_poly-RELEASE-1-10/source/ +binary_dir = ${JARVIS_ROOT}/dl_poly-RELEASE-1-10/execute +case_dir = ${JARVIS_ROOT}/TEST41/NHC/ + +[BUILD] +cp ../build/MakePAR ./Makefile +sed -i '65c\ FC=mpif90 FFLAGS="-c -O3 -march=armv8.2-a -mtune=tsv110" \\' Makefile +make dlpoly + +[CLEAN] +make clean + +[RUN] +run = mpirun --allow-run-as-root -np 8 -mca btl ^openib +binary = DLPOLY.X +nodes = 1 + +[PERF] +perf= +nsys= +ncu=--target-processes all