diff --git a/templates/hefei-namd/master/hefei-namd.arm.bisheng.config b/templates/hefei-namd/master/hefei-namd.arm.bisheng.config new file mode 100644 index 0000000000000000000000000000000000000000..b1cca30e713d7a0f448769d5a79dd5382cac260f --- /dev/null +++ b/templates/hefei-namd/master/hefei-namd.arm.bisheng.config @@ -0,0 +1,49 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +hefei-namd/master ${JARVIS_PROXY}/QijingZheng/Hefei-NAMD/archive/refs/heads/master.zip Hefei-NAMD-master.zip + +[DEPENDENCY] +module purge +module use ./software/modulefiles +./jarvis -install bisheng/4.1.0 com +module load bisheng/4.1.0 + +unzip ${JARVIS_DOWNLOAD}/Hefei-NAMD-master.zip -d ${JARVIS_TMP_DOWNLOAD} +mkdir -p ${JARVIS_ROOT}/software/apps/hefei-namd/bin + +[ENV] +module purge +module use ./software/modulefiles +module load bisheng/4.1.0 + +[APP] +app_name = hefei-namd +build_dir = ${JARVIS_TMP_DOWNLOAD}/Hefei-NAMD-master/src/dish +binary_dir = ${JARVIS_ROOT}/software/apps/hefei-namd/bin +case_dir = ${JARVIS_TMP_DOWNLOAD}/Hefei-NAMD-master/doc/training_2020/example/results/namd/ + +[BUILD] +sed -i '4c FC= flang' Makefile +make +cp -ar dish ${JARVIS_ROOT}/software/apps/hefei-namd/bin +cd ../namd/ +sed -i '4c FC= flang -assume byterecl' Makefile +sed -i '5c FC= flang' Makefile +make +cp -ar namd ${JARVIS_ROOT}/software/apps/hefei-namd/bin +cd ../namdK/ +sed -i '4c FC= flang' Makefile +sed -i '6c FFLAGS= -g -O2 -fIntel-compatibility' Makefile +make +cp -ar namdk ${JARVIS_ROOT}/software/apps/hefei-namd/bin + +sed -i 's/! LCPEXT/ LCPEXT/' ../../doc/training_2020/example/results/namd/inp + +[CLEAN] + +[RUN] +run = time +binary = namd +nodes = 1