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 7bc6a48f4f697f13179571fae9d4c5440e16ab43..21206c4aa9b30257dcf84a73d57c3b74ed24b94a 100644 --- a/templates/lammps/2021.2.10/data.lammps.arm.cpu.config +++ b/templates/lammps/2021.2.10/data.lammps.arm.cpu.config @@ -7,6 +7,7 @@ lammps/2021.1.10 https://download.lammps.org/tars/lammps-10Feb2021.tar.gz [DEPENDENCY] set -x set -e +yum install libatomic -y module purge ./jarvis -install hpckit/${HPCKIT_VERSION} any module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles @@ -29,6 +30,7 @@ binary_dir = ${JARVIS_ROOT}/lammps-10Feb21/src/ case_dir = [BUILD] +set -e cd ${JARVIS_ROOT} tar -xvf ${JARVIS_DOWNLOAD}/lammps-10Feb2021.tar.gz cd lammps-10Feb21/src @@ -46,6 +48,6 @@ make mpi -j ls ${JARVIS_ROOT}/lammps-10Feb21/src/lmp_mpi [RUN] -run =lmp_mpi -h -binary = -nodes = 1 \ No newline at end of file +run = +binary = lmp_mpi -h | cat +nodes = 1 diff --git a/templates/lammps/2021.5.27/data.lammps.arm.cpu.config b/templates/lammps/2021.5.27/data.lammps.arm.cpu.config index de0198f9e0931eb2dac9bad9a9db0d18b847c1e2..3e8dcc964019f4c43685217e8da4d525d43c99ad 100644 --- a/templates/lammps/2021.5.27/data.lammps.arm.cpu.config +++ b/templates/lammps/2021.5.27/data.lammps.arm.cpu.config @@ -24,8 +24,8 @@ module load fftw/3.3.8 [APP] app_name = lammps -build_dir = ${JARVIS_ROOT} -binary_dir = ./software/apps/bisheng/lammps/2021.5.27 +build_dir = ${JARVIS_TMP} +binary_dir = case_dir = [BUILD] @@ -47,7 +47,7 @@ make mpi -j [RUN] -run = +run = ${JARVIS_TMP}/lammps-27May2021/src/lmp_mpi -h | cat binary = nodes = 1 diff --git a/templates/lammps/2021.5.27/lammps.airebo.arm.cpu.config b/templates/lammps/2021.5.27/lammps.airebo.arm.cpu.config index ddda379a4ba94469eb81f857878849c032075eee..c428b628af9270efb00a0ce8ebef77c94c11e2be 100644 --- a/templates/lammps/2021.5.27/lammps.airebo.arm.cpu.config +++ b/templates/lammps/2021.5.27/lammps.airebo.arm.cpu.config @@ -5,6 +5,7 @@ lammps/2021.5.27 https://download.lammps.org/tars/lammps-27May2021.tar.gz [DEPENDENCY] +yum install libatomic -y module purge ./jarvis -install hpckit/${HPCKIT_VERSION} any module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles diff --git a/templates/lammps/2023.8.2/data.lammps.arm.cpu.config b/templates/lammps/2023.8.2/data.lammps.arm.cpu.config index 8444667e2b2eaec2e0841ed27eaef20cca0c81b3..565b2e731044b63634bc7c8333f1c2a92e5cfc7d 100644 --- a/templates/lammps/2023.8.2/data.lammps.arm.cpu.config +++ b/templates/lammps/2023.8.2/data.lammps.arm.cpu.config @@ -7,31 +7,31 @@ lammps/2023.8.2 https://download.lammps.org/tars/lammps-2Aug2023.tar.gz [DEPENDENCY] yum install -y cmake make module purge -./jarvis -install hpckit/25.1.0 any -module use software/utils/hpckit/25.1.0/HPCKit/latest/modulefiles -module add bisheng/compiler4.2.0.2/bishengmodule bisheng/hmpi25.1.0/release +./jarvis -install hpckit/${HPCKIT_VERSION} any +module use software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/latest/modulefiles +module add bisheng/compiler${BISHENG_VERSION}/bishengmodule bisheng/hmpi${HMPI_VERSION}/release export CC=`which clang` export CXX=`which clang++` export FC=`which flang` ./jarvis -install fftw/3.3.10 clang+mpi -module use software/moduledeps/bisheng4.2.0.2-hmpi25.1.0 +module use software/moduledeps/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION} module load fftw/3.3.10 [ENV] module purge -module use software/utils/hpckit/25.1.0/HPCKit/latest/modulefiles -module add bisheng/compiler4.2.0.2/bishengmodule bisheng/hmpi25.1.0/release +module use software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/latest/modulefiles +module add bisheng/compiler${BISHENG_VERSION}/bishengmodule bisheng/hmpi${HMPI_VERSION}/release export CC=`which clang` export CXX=`which clang++` export FC=`which flang` -module use software/moduledeps/bisheng4.2.0.2-hmpi25.1.0 +module use software/moduledeps/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION} module load fftw/3.3.10 -export PATH=/hpcrunner/tmp/lammps-2Aug2023/src:$PATH +export PATH=${JARVIS_ROOT}/software/apps/bisheng${BISHENG_VERSION}/lammps/2023.8.2/bin:$PATH [APP] app_name = lammps build_dir = ${JARVIS_ROOT} -binary_dir = ./software/apps/bisheng/lammps/2023.8.2 +binary_dir = ${JARVIS_ROOT}/software/apps/bisheng${BISHENG_VERSION}/lammps/2023.8.2/bin case_dir = [BUILD] @@ -44,12 +44,12 @@ sed -i '4s/.*/set(ALL_PACKAGES KSPACE MANYBODY MOLECULE RIGID GRANULAR)/' custom cd ../../ mkdir build cd build -cmake -C ../cmake/presets/custom.cmake ../cmake -DCMAKE_BUILD_TYPE=Release -DCMAKE_CXX_FLAGS_RELEASE="-O3 -ffp-contract=off -DNDEBUG" -DLAMMPS_MACHINE=mpi -DFFTW3_INCLUDE_DIR=${JARVIS_ROOT}/software/libs/bisheng4.2.0.2-hmpi25.1.0/fftw/3.3.10/include -DFFTW3_LIBRARY="${JARVIS_ROOT}/software/libs/bisheng4.2.0.2-hmpi25.1.0/fftw/3.3.10/lib/libfftw3.a" +cmake -C ../cmake/presets/custom.cmake ../cmake -DCMAKE_BUILD_TYPE=Release -DCMAKE_CXX_FLAGS_RELEASE="-O3 -ffp-contract=off -DNDEBUG" -DLAMMPS_MACHINE=mpi -DFFTW3_INCLUDE_DIR=${JARVIS_ROOT}/software/libs/bisheng4.2.0.2-hmpi25.1.0/fftw/3.3.10/include -DFFTW3_LIBRARY="${JARVIS_ROOT}/software/libs/bisheng4.2.0.2-hmpi25.1.0/fftw/3.3.10/lib/libfftw3.a" -DCMAKE_INSTALL_PREFIX=${JARVIS_ROOT}/software/apps/bisheng${BISHENG_VERSION}/lammps/2023.8.2 make -j16 make install [RUN] run = -binary = +binary =lmp_mpi -h | cat nodes = 1 diff --git a/templates/lammps/2023.8.2/data.lammps.arm.cpu.new.config b/templates/lammps/2023.8.2/data.lammps.arm.cpu.new.config index 79800b95d7d7090951075074081c5b0bcfcdbee2..c725d8d9f70585de82b410c23ab3fdfc50176e66 100644 --- a/templates/lammps/2023.8.2/data.lammps.arm.cpu.new.config +++ b/templates/lammps/2023.8.2/data.lammps.arm.cpu.new.config @@ -5,7 +5,7 @@ lammps/2023.8.2 https://download.lammps.org/tars/lammps-2Aug2023.tar.gz [DEPENDENCY] -yum install -y cmake make +yum install -y cmake make libatomic module purge ./jarvis -install hpckit/${HPCKIT_VERSION} any module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles @@ -23,21 +23,21 @@ module purge module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles module load bisheng/compiler${BISHENG_VERSION}/bishengmodule bisheng/hmpi${HMPI_VERSION}/release module use ./software/moduledeps/bisheng${BISHENG_VERSION} -module load fftw/3.3.10 module load bisheng/kml${HPCKIT_VERSION}/kml export CC=`which clang` export CXX=`which clang++` export FC=`which flang` export PATH=/hpcrunner/tmp/lammps-2Aug2023/src:$PATH +module load fftw/3.3.10 [APP] app_name = lammps -build_dir = ${JARVIS_ROOT} -binary_dir = ./software/apps/bisheng/lammps/2023.8.2 +build_dir = ${JARVIS_TMP} +binary_dir = ${JARVIS_TMP}/lammps-2Aug2023/src case_dir = [BUILD] -cd ${JARVIS_ROOT}/tmp +cd ${JARVIS_TMP} tar -xvf ${JARVIS_DOWNLOAD}/lammps-2Aug2023.tar.gz cd lammps-2Aug2023/src sed -i '10c\CCFLAGS = -g -O3 -fopenmp -mcpu=hip09 -mllvm -force-customized-pipeline=true -I${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 @@ -55,6 +55,6 @@ make mpi -j [RUN] run = -binary = +binary =lmp_mpi -h | cat nodes = 1 diff --git a/templates/lammps/2024.8.29/data.lammps.arm.cpu.config b/templates/lammps/2024.8.29/data.lammps.arm.cpu.config index 26c45b4aa913287284561f7b9a3fb9658a754d87..218bb8bae7058152aef4bd59b1ed5fb8c67333a1 100644 --- a/templates/lammps/2024.8.29/data.lammps.arm.cpu.config +++ b/templates/lammps/2024.8.29/data.lammps.arm.cpu.config @@ -80,7 +80,7 @@ make mpi -j [RUN] -run = +run = ${JARVIS_ROOT}/lammps-stable_29Aug2024_update1/src/lmp_mpi -h | cat binary = nodes = 1