diff --git a/memP/1.0.3/data.memP.arm-920.cpu.config b/memP/1.0.3/data.memP.arm-920.cpu.config new file mode 100644 index 0000000000000000000000000000000000000000..ce72663ddfffc720bc6db5589a54eaa6260819fc --- /dev/null +++ b/memP/1.0.3/data.memP.arm-920.cpu.config @@ -0,0 +1,52 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +memP/1.0.3 https://sourceforge.net/projects/memp/files/memP/memP-1.0.3/memP-1.0.3.tar.gz + +[DEPENDENCY] +yum install make cmake -y + +module purge +./jarvis -install bisheng/4.1.0 com +module use ./software/modulefiles +module load bisheng/4.1.0 +./jarvis -install hmpi/2.4.2 bisheng +module load hmpi/1.1.1 +export CC=clang CXX=clang++ FC=flang + +cd ${JARVIS_TMP_DOWNLOAD} +rm -rf memP-1.0.3 +tar -xzvf ${JARVIS_DOWNLOAD}/memP-1.0.3.tar.gz +mkdir -p ${JARVIS_TMP}/memP + +[ENV] +module purge +module use ./software/modulefiles +module load bisheng/4.1.0 +module load hmpi/2.4.2 +[APP] +app_name = eigen +build_dir = ${JARVIS_TMP_DOWNLOAD}/memP-1.0.3 +binary_dir = ${JARVIS_TMP_DOWNLOAD}/memP-1.0.3/bin/ +case_dir = + +[BUILD] +cd ${JARVIS_TMP_DOWNLOAD}/memP-1.0.3 +./configure --build=aarch64-unknown-linux-gnu --prefix=${JARVIS_TMP}/memP CC=mpicc CXX=mpicxx F77=mpifort +make +make install +make test + +[CLEAN] +make clean + +[RUN] +run = export LD_LIBRARY_PATH=/path/to/memP/lib:$LD_LIBRARY_PATH +binary = +nodes = 1 + +[PERF] +perf= +nsys= +ncu= diff --git a/templates/multiwfn/3.8/data.multiwfn.arm-920.cpu.config b/templates/multiwfn/3.8/data.multiwfn.arm-920.cpu.config new file mode 100644 index 0000000000000000000000000000000000000000..b8eb16705f58f82b9cff639a462e86006700ca33 --- /dev/null +++ b/templates/multiwfn/3.8/data.multiwfn.arm-920.cpu.config @@ -0,0 +1,58 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +multiwfn/3.8_dev http://sobereva.com/multiwfn/misc/Multiwfn_3.8_dev_src_Linux.zip multiwfn-3.8_dev.zip + +[DEPENDENCY] +yum install make cmake gcc g++ -y + +module purge +./jarvis -install hpckit/2024.12.30 com +module use ./software/compiler/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles +module load bisheng/compiler4.1.0/bishengmodule +module load bisheng/hmpi2.4.3/hmpi +module load bisheng/kml2.5.0/kml + +cd ${JARVIS_TMP_DOWNLOAD} +rm -rf Multiwfn_3.8_dev_src_Linux +unzip ${JARVIS_DOWNLOAD}/multiwfn-3.8_dev.zip + +[ENV] +module purge +module use ./software/compiler/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles +module load bisheng/compiler4.1.0/bishengmodule +module load bisheng/hmpi2.4.3/hmpi +module load bisheng/kml2.5.0/kml + +[APP] +app_name = multiwfn +build_dir = ${JARVIS_TMP_DOWNLOAD}/Multiwfn_3.8_dev_src_Linux +binary_dir = ${JARVIS_TMP_DOWNLOAD}/Multiwfn_3.8_dev_src_Linux +case_dir = + +[BUILD] +sed -i '1c SIMD =' Makefile +sed -i '2c #DISDIAG = -diag-disable 8290,8291,6371,10316,6178,6916,7416,5268,7342,7373,5120,5144,5082,5112,2554,5183,6182,7352' Makefile +sed -i '3c OPT = -O2 -fGNU-compatibility -ffree-line-length-0 -ffixed-line-length-0 -fopenmp -std=f2008 -L\${JARVIS_COMPILER}/hpckit/2024.12.30/HPCKit/24.12.30/hmpi/bisheng/hmpi/lib -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi -L\${JARVIS_COMPILER}/hpckit/2024.12.30/HPCKit/24.12.30/kml/bisheng/lib/neon/kblas/omp -lkblas -L\${JARVIS_COMPILER}/hpckit/2024.12.30/HPCKit/24.12.30/kml/bisheng/lib/sve -lklapack_full -cpp' Makefile +sed -i '4c OPT1 = -O1 -fGNU-compatibility -ffree-line-length-0 -ffixed-line-length-0 -fopenmp -std=f2008 -L\${JARVIS_COMPILER}/hpckit/2024.12.30/HPCKit/24.12.30/hmpi/bisheng/hmpi/lib -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi -L\${JARVIS_COMPILER}/hpckit/2024.12.30/HPCKit/24.12.30/kml/bisheng/lib/neon/kblas/omp -lkblas -L\${JARVIS_COMPILER}/hpckit/2024.12.30/HPCKit/24.12.30/kml/bisheng/lib/sve -lklapack_full -cpp' Makefile +sed -i '12c FC = flang' Makefile +sed -i '13c CC = clang' Makefile +sed -i 's/6178,6843//g' Makefile +sed -i 's/6843//g' Makefile +sed -i '280s/-fpscomp logicals/-fIntel-compatibility/' Makefile +make clean +make noGUI + +[CLEAN] +make clean + +[RUN] +run = +binary =./Multiwfn_noGUI +nodes = 1 + +[PERF] +perf= +nsys= +ncu=