diff --git a/templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config b/templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config index bb77392c15d556b736f9da337f74d57d506dc9d4..4d87776b761c713aec79fcc488a1e01e139836ba 100644 --- a/templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config +++ b/templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config @@ -7,10 +7,11 @@ ga/5.6.5 $JARVIS_PROXY/edoapra/ga/releases/download/v5.6.5/ga-5.6.5.tar.gz [DEPENDENCY] +yum install -y cmake module purge -./jarvis -install bisheng/3.2.0-mini com +./jarvis -install bisheng/3.2.0 com module use ./software/modulefiles -module load bisheng/3.2.0-mini +module load bisheng/3.2.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/2.3.0 clang module use ./software/moduledeps/bisheng3.2.0 @@ -20,12 +21,11 @@ module load hmpi/2.3.0 [ENV] module use ./software/modulefiles module purge -module load bisheng/3.2.0-mini +module load bisheng/3.2.0 module use ./software/moduledeps/bisheng3.2.0 module load hmpi/2.3.0 export CC=clang CXX=clang++ FC=flang export PMIX_INSTALL_PREFIX=${OPAL_PREFIX} -cd /hpcrunner CUR_PATH=$(pwd) export JARVIS_ROOT=${CUR_PATH} export JARVIS_TMP=${CUR_PATH}/tmp @@ -39,6 +39,7 @@ case_dir = [BUILD] cd ${JARVIS_TMP} +rm -rf nwchem-6.8.1-release tar -xvf ${JARVIS_DOWNLOAD}/nwchem-6.8.1-release.tar.gz cd nwchem-6.8.1-release cd src/tools @@ -54,7 +55,6 @@ make nwchem_config make FC=flang [RUN] -run = +run = binary = nodes = 1 - diff --git a/templates/nwchem/6.8.1/data.nwchem-sve.arm.cpu.config b/templates/nwchem/6.8.1/data.nwchem-sve.arm.cpu.config index 1db99956347b6e0a2d031c1afc3ccff98c59c2c1..8ded2c61299cc9d8682e3cb5ad99f9d888ab0660 100644 --- a/templates/nwchem/6.8.1/data.nwchem-sve.arm.cpu.config +++ b/templates/nwchem/6.8.1/data.nwchem-sve.arm.cpu.config @@ -7,10 +7,11 @@ ga/5.6.5 $JARVIS_PROXY/edoapra/ga/releases/download/v5.6.5/ga-5.6.5.tar.gz [DEPENDENCY] +yum install -y cmake module purge -./jarvis -install bisheng/3.2.0-mini com +./jarvis -install bisheng/3.2.0 com module use ./software/modulefiles -module load bisheng/3.2.0-mini +module load bisheng/3.2.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/2.3.0 clang module use ./software/moduledeps/bisheng3.2.0 @@ -20,12 +21,11 @@ module load hmpi/2.3.0 [ENV] module use ./software/modulefiles module purge -module load bisheng/3.2.0-mini +module load bisheng/3.2.0 module use ./software/moduledeps/bisheng3.2.0 module load hmpi/2.3.0 export CC=clang CXX=clang++ FC=flang export PMIX_INSTALL_PREFIX=${OPAL_PREFIX} -cd /hpcrunner CUR_PATH=$(pwd) export JARVIS_ROOT=${CUR_PATH} export JARVIS_TMP=${CUR_PATH}/tmp @@ -39,6 +39,7 @@ case_dir = [BUILD] cd ${JARVIS_TMP} +rm -rf nwchem-6.8.1-release tar -xvf ${JARVIS_DOWNLOAD}/nwchem-6.8.1-release.tar.gz cd nwchem-6.8.1-release cd src/tools