diff --git a/templates/lammps/2021.2.10/data.lammps.arm.cpu.config b/templates/lammps/2021.2.10/data.lammps.arm.cpu.config index dc297b64b490ccad7be37c6c983d9d87bae6feca..7bc6a48f4f697f13179571fae9d4c5440e16ab43 100644 --- a/templates/lammps/2021.2.10/data.lammps.arm.cpu.config +++ b/templates/lammps/2021.2.10/data.lammps.arm.cpu.config @@ -5,51 +5,47 @@ lammps/2021.1.10 https://download.lammps.org/tars/lammps-10Feb2021.tar.gz [DEPENDENCY] +set -x +set -e module purge -./jarvis -install bisheng/2.1.0 com -module use ./software/modulefiles -module load bisheng/2.1.0 -export CC=clang CXX=clang++ FC=flang -./jarvis -install hmpi/1.1.1 clang -module load hmpi/1.1.1 -./jarvis -install fftw/3.3.8 clang+mpi +./jarvis -install hpckit/${HPCKIT_VERSION} any +module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles +module use ./software/moduledeps/bisheng${BISHENG_VERSION} +module use ./software/moduledeps/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION} +module load bisheng/compiler${BISHENG_VERSION}/bishengmodule bisheng/hmpi${HMPI_VERSION}/release bisheng/kml${HPCKIT_VERSION}/kml [ENV] -module use ./software/modulefiles module purge -module load bisheng/2.1.0 -module load hmpi/1.1.1 -export CC=clang CXX=clang++ FC=flang -module load fftw/3.3.8 -export PATH=${JARVIS_ROOT}/software/apps/bisheng/lammps/2021.2.10:$PATH +module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles +module use ./software/moduledeps/bisheng${BISHENG_VERSION} +module use ./software/moduledeps/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION} +module load bisheng/compiler${BISHENG_VERSION}/bishengmodule bisheng/hmpi${HMPI_VERSION}/release bisheng/kml${HPCKIT_VERSION}/kml +export PATH=${JARVIS_ROOT}/lammps-10Feb21/src:$PATH [APP] app_name = lammps build_dir = ${JARVIS_ROOT} -binary_dir = ./software/apps/bisheng/lammps/2021.2.10 +binary_dir = ${JARVIS_ROOT}/lammps-10Feb21/src/ case_dir = [BUILD] cd ${JARVIS_ROOT} tar -xvf ${JARVIS_DOWNLOAD}/lammps-10Feb2021.tar.gz cd lammps-10Feb21/src -sed -i '10c\CCFLAGS = -g -O3 -I${JARVIS_ROOT}/software/compiler/bisheng/2.1.0/include/c++/v1 -L${JARVIS_ROOT}/software/compiler/bisheng/2.1.0/lib -std=c++11 -stdlib=libc++ -lc++ -lc++abi' MAKE/Makefile.mpi -sed -i '15c\LINKFLAGS = -g -O -L${JARVIS_ROOT}/software/compiler/bisheng/2.1.0/lib -std=c++11 -stdlib=libc++ -lc++ -lc++abi' MAKE/Makefile.mpi -sed -i '53c\FFT_INC = -DFFT_FFTW -I${JARVIS_ROOT}/software/libs/bisheng2.1.0/fftw/3.3.8/include ' MAKE/Makefile.mpi -sed -i '54c\FFT_PATH = -L${JARVIS_ROOT}/software/libs/bisheng2.1.0/fftw/3.3.8/lib' MAKE/Makefile.mpi -sed -i '55c\FFT_LIB = -lfftw3' MAKE/Makefile.mpi +sed -i '10c\CCFLAGS = -g -O3 -I${JARVIS_ROOT}/software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/compiler/bisheng/include/c++/v1 -L${JARVIS_ROOT}/software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/compiler/bisheng/lib -std=c++11 -stdlib=libc++ -lc++ -lc++abi' MAKE/Makefile.mpi +sed -i '15c\LINKFLAGS = -g -O -L${JARVIS_ROOT}/software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/compiler/bisheng/lib -std=c++11 -stdlib=libc++ -lc++ -lc++abi' MAKE/Makefile.mpi +sed -i '53c\FFT_INC = -DFFT_FFTW -I${JARVIS_ROOT}/software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/kml/bisheng/include ' MAKE/Makefile.mpi +sed -i '54c\FFT_PATH = -L${JARVIS_ROOT}/software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/kml/bisheng/lib/noarch -L${JARVIS_ROOT}/software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/kml/bisheng/lib/${kp}' MAKE/Makefile.mpi +sed -i '55c\FFT_LIB = -lfftw3 -lkfft' MAKE/Makefile.mpi make yes-KSPACE make yes-MPIIO make yes-MOLECULE make yes-MANYBODY make yes-USER-REAXC make mpi -j -cp ${JARVIS_ROOT}/lammps-10Feb21/src/lmp_mpi ${JARVIS_ROOT}/software/apps/bisheng/lammps/2021.2.10/lmp_mpi -ls ${JARVIS_ROOT}/software/apps/bisheng/lammps/2021.2.10/lmp_mpi - +ls ${JARVIS_ROOT}/lammps-10Feb21/src/lmp_mpi [RUN] run =lmp_mpi -h binary = -nodes = 1 - +nodes = 1 \ No newline at end of file