diff --git a/templates/alphafold2/1.0/data.alphafold2.cpu.config b/templates/alphafold2/1.0/data.alphafold2.cpu.config index 6225cc792378f0bd25a8de4ea18fe812fac12462..eb3eecd60d436005480ecf6f08579208e4957175 100644 --- a/templates/alphafold2/1.0/data.alphafold2.cpu.config +++ b/templates/alphafold2/1.0/data.alphafold2.cpu.config @@ -2,10 +2,10 @@ 11.11.11.11 [DOWNLOAD] -#Note:alphafold should be download of git clone -#git clone https://github.com/IntelLabs/open-omics-alphafold.git -b v1.0 -#cd open-omics-alphafold -#git submodule update --init --recursive +# Note:alphafold should be download of git clone +# git clone https://github.com/IntelLabs/open-omics-alphafold.git -b v1.0 +# cd open-omics-alphafold +# git submodule update --init --recursive pytorch/2.5.0 https://github.com/pytorch/pytorch/releases/download/v2.5.0/pytorch-v2.5.0.tar.gz sse2neon/1.7.0 https://github.com/DLTcollab/sse2neon/archive/refs/tags/v1.7.0.tar.gz sse2neon-v1.7.0.tar.gz @@ -33,8 +33,17 @@ case_dir = ${JARVIS_TMP}/open-omics-alphafold [BUILD] yum install numactl -y +rm -rf ${JARVIS_TMP}/sse2neon-v1.7.0 +rm -rf ${JARVIS_TMP}/open-omics-alphafold +rm -rf ${JARVIS_ROOT}/software/utils/anaconda3/2024.10/envs/af2 + +cd ${JARVIS_TMP} +git clone https://github.com/IntelLabs/open-omics-alphafold.git -b v1.0 +cd open-omics-alphafold +git submodule update --init --recursive + -if [ ! -d open-omics-alphafold ];then +if [ ! -d ${JARVIS_TMP}/open-omics-alphafold ];then echo "open-omics-alphafold directory does not exists. Execute the following command to download." echo "git clone https://github.com/IntelLabs/open-omics-alphafold.git -b v1.0 && cd open-omics-alphafold && git submodule update --init --recursive" exit 1 @@ -68,6 +77,7 @@ export CFLAGS="-L$KML_LIB-lkblas" export CXXFLAGS="$CXXFLAGS -Wno-nonnull" python3 setup.py install +cd ${JARVIS_TMP} if [ ! -d sse2neon-1.7.0 ];then tar xvf ${JARVIS_DOWNLOAD}/sse2neon-v1.7.0.tar.gz fi @@ -90,7 +100,7 @@ rm -rf ${JARVIS_TMP}/sse2neon-1.7.0 rm -rf ${JARVIS_TMP}/open-omics-alphafold [RUN] -run = +run = time binary = nodes = 1 diff --git a/templates/chaste/2019.1/data.chaste.arm.cpu.config b/templates/chaste/2019.1/data.chaste.arm.cpu.config index 14ad2d8f2386675d4836270d12526a9cf26cbf28..d099db9c18e38e32a6852de4ec2ba724dbdb1ef5 100644 --- a/templates/chaste/2019.1/data.chaste.arm.cpu.config +++ b/templates/chaste/2019.1/data.chaste.arm.cpu.config @@ -100,7 +100,7 @@ tar -xvzf ${JARVIS_DOWNLOAD}/Propagation3d.tgz make clean [RUN] -run = time -p mpirun -np 32 --allow-run-as-root -x OMP_NUM_THREADS=1 +run = time -p mpirun -np $(nproc) --allow-run-as-root -x OMP_NUM_THREADS=1 binary = Chaste ChasteParameters.xml nodes = 1 diff --git a/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config b/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config index ceedcdb1f267586cc293a607e0bd1404a3c646dc..b2b342a3828735c5de3dc42127a15af4e8c4f7f4 100644 --- a/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config +++ b/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config @@ -14,7 +14,7 @@ module use ./software/modulefiles source ${JARVIS_ROOT}/software/utils/anaconda3/2024.10/etc/profile.d/conda.sh ./jarvis -install hpckit/${HPCKIT_VERSION} any module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles -module add gcc/compiler12.3.1/gccmodule gcc/hmpi2.4.3/hmpi +module add gcc/compiler12.3.1/gccmodule gcc/hmpi${HPCKIT_VERSION}/release export CC=`which gcc` export CXX=`which g++` export FC=`which gfortran` @@ -26,7 +26,7 @@ module purge module use ./software/modulefiles source ${JARVIS_ROOT}/software/utils/anaconda3/2024.10/etc/profile.d/conda.sh module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles -module add gcc/compiler12.3.1/gccmodule gcc/hmpi2.4.3/hmpi +module add gcc/compiler12.3.1/gccmodule gcc/hmpi${HPCKIT_VERSION}/release export CC=`which gcc` export CXX=`which g++` export FC=`which gfortran` diff --git a/templates/gromacs/2019.3/bisheng/data.gromacs.arm.cpu.config b/templates/gromacs/2019.3/bisheng/data.gromacs.arm.cpu.config index 1105f2dfac4d43f1e220127709df26384bfd8194..0553c5cee972774a5812f76734f6600178a9dc29 100644 --- a/templates/gromacs/2019.3/bisheng/data.gromacs.arm.cpu.config +++ b/templates/gromacs/2019.3/bisheng/data.gromacs.arm.cpu.config @@ -37,22 +37,23 @@ module load fftw/3.3.8 [APP] app_name = gromacs -build_dir = $JARVIS_ROOT -binary_dir = $JARVIS_ROOT/software/apps/bisheng2.1.0/hmpi1.1.1/gromacs -case_dir = $JARVIS_ROOT/software/apps/bisheng2.1.0/hmpi1.1.1/gromacs +build_dir = ${JARVIS_TMP} +binary_dir = +case_dir = [BUILD] cd ${JARVIS_TMP} -rm -rf gromacs-2019.3 +rm -rf gromacs-2019.3 +tar -xf ${JARVIS_DOWNLOAD}/gromacs-2019.3.tar.gz + rm -rf gromacs mkdir -p gromacs -tar -xvf ${JARVIS_DOWNLOAD}/gromacs-2019.3.tar.gz cd gromacs-2019.3 mkdir build cd build openblas_path=$JARVIS_LIBS/bisheng2.1.0/openblas/0.3.18 -fftw_path=$JARVIS_LIBS/bisheng2.1.0/hmpi1.1.1/fftw/3.3.8 +fftw_path=$JARVIS_LIBS/bisheng2.1.0-hmpi1.1.1/fftw/3.3.8 FLAGS="-mcpu=tsv110"; CFLAGS=$FLAGS CXXFLAGS=$FLAGS LDFLAGS="-lflang -fuse-ld=lld" CC=mpicc CXX=mpicxx \ cmake \ @@ -85,7 +86,7 @@ make install ./clean_build [RUN] -run = +run = $JARVIS_TMP/gromacs/bin/gmx_mpi --version binary = nodes = 1 diff --git a/templates/gromacs/2022.5/data.gromacs.arm-sve.cpu.config b/templates/gromacs/2022.5/data.gromacs.arm-sve.cpu.config index a5625c264869839f89d14ff91e9dfaba298897c6..34c03c972eb09ed0d7313b39b2a0633a185aded9 100644 --- a/templates/gromacs/2022.5/data.gromacs.arm-sve.cpu.config +++ b/templates/gromacs/2022.5/data.gromacs.arm-sve.cpu.config @@ -87,7 +87,7 @@ $JARVIS_ROOT/gromacs/bin/gmx_mpi grompp -f pme.mdp ./clean_build [RUN] -run = mpirun --allow-run-as-root --mca btl ^openib -np $(nproc) -x OMP_NUM_THREADS=4 $JARVIS_ROOT/gromacs/bin/gmx_mpi mdrun -dlb yes -v -nsteps 10000 -resethway -noconfout -pin on -ntomp 4 -s topol.tpr +run = mpirun --allow-run-as-root --mca btl ^openib -np $(( $(nproc) / 4 )) -x OMP_NUM_THREADS=4 $JARVIS_ROOT/gromacs/bin/gmx_mpi mdrun -dlb yes -v -nsteps 10000 -resethway -noconfout -pin on -ntomp 4 -s topol.tpr binary = nodes = 1 diff --git a/templates/gromacs/2022.5/data.gromacs.arm.cpu.config b/templates/gromacs/2022.5/data.gromacs.arm.cpu.config index 386725739b732a6084be98f41ead83d8607f52d4..98cef228f5f6b6340e8d033412a9b2e9bf2aa1f2 100644 --- a/templates/gromacs/2022.5/data.gromacs.arm.cpu.config +++ b/templates/gromacs/2022.5/data.gromacs.arm.cpu.config @@ -3,6 +3,7 @@ [DOWNLOAD] gromacs/2022.5 http://ftp.gromacs.org/pub/gromacs/gromacs-2022.5.tar.gz +water_GMX50_bare https://ftp.gromacs.org/pub/benchmarks/water_GMX50_bare.tar.gz [DEPENDENCY] module purge @@ -40,13 +41,13 @@ module load fftw/3.3.8 export CC=mpicc CXX=mpicxx FC=mpifort export PATH=${JARVIS_ROOT}/gromacs-2022.5-kml/bin:$PATH openblas_path=$JARVIS_LIBS/bisheng2.1.0/openblas/0.3.18 -fftw_path=$JARVIS_LIBS/bisheng2.1.0/fftw/3.3.8/ +fftw_path=$JARVIS_LIBS/bisheng2.1.0-hmpi1.1.1/fftw/3.3.8/ [APP] app_name = gromacs build_dir = ${JARVIS_ROOT}/gromacs-2022.5 -binary_dir = ${JARVIS_ROOT}/gromacs-2022.5-kml/bin -case_dir = +binary_dir = +case_dir = ${JARVIS_ROOT}/water-cut1.0_GMX50_bare/0768/ [BUILD] @@ -55,7 +56,7 @@ mkdir -p build cd build openblas_path=$JARVIS_LIBS/bisheng2.1.0/openblas/0.3.18 -fftw_path=$JARVIS_LIBS/bisheng2.1.0/fftw/3.3.8/ +fftw_path=$JARVIS_LIBS/bisheng2.1.0-hmpi1.1.1/fftw/3.3.8/ FLAGS="-mcpu=tsv110"; CFLAGS=$FLAGS CXXFLAGS=$FLAGS LDFLAGS="-lflang -fuse-ld=lld" CC=mpicc CXX=mpicxx \ cmake \ @@ -82,12 +83,18 @@ cmake \ make -j make install +cd $JARVIS_ROOT +export PATH=$JARVIS_ROOT/gromacs-2022.5-kml/bin:$PATH +tar xvf downloads/water_GMX50_bare.tar.gz +cd water-cut1.0_GMX50_bare/0768 +$JARVIS_ROOT/gromacs-2022.5-kml/bin/gmx_mpi grompp -f pme.mdp + [CLEAN] ./clean_build [RUN] -run = +run = mpirun --allow-run-as-root --mca btl ^openib -np $(( $(nproc) / 4 )) -x OMP_NUM_THREADS=4 $JARVIS_ROOT/gromacs-2022.5-kml/bin/gmx_mpi mdrun -dlb yes -v -nsteps 10000 -resethway -noconfout -pin on -ntomp 4 -s topol.tpr binary = nodes = 1 diff --git a/templates/gromacs/2023.3/gromacs.2023.3.config b/templates/gromacs/2023.3/gromacs.2023.3.config index 0ef5ce13ff0fb97dddceb49dcdc3065c71e8ed6e..7ec51304d4bc481e979e781a61ae855ac42675e6 100644 --- a/templates/gromacs/2023.3/gromacs.2023.3.config +++ b/templates/gromacs/2023.3/gromacs.2023.3.config @@ -18,6 +18,12 @@ export CC=mpicc CXX=mpicxx FC=mpifort if [ ! -d gromacs-2023.3 ]; then tar -xvf ${JARVIS_DOWNLOAD}/gromacs-2023.3.tar.gz fi + +if [ ! -d GROMACS_TestCaseC ]; then +tar -xvf ${JARVIS_DOWNLOAD}/GROMACS_TestCaseC.tar.xz +fi + + [ENV] module purge @@ -35,7 +41,7 @@ export gromacs_dir=$JARVIS_ROOT/gromacs-2023.3 app_name = gromacs build_dir = $gromacs_dir binary_dir = -case_dir = $JARVIS_ROOT/workloads/Gromacs/GROMACS_TestCaseC +case_dir = $JARVIS_ROOT/GROMACS_TestCaseC [BUILD] #rm -rf build @@ -56,8 +62,8 @@ make install ./clean_build [RUN] -run = -binary = mpirun -np 574 --allow-run-as-root -x UCX_TLS=sm --bind-to cpulist:ordered -mca pml ucx -mca btl ^vader,tcp,openib,uct ${gromacs_dir}/build/bin/gmx_mpi mdrun -dlb yes -v -nsteps 4000 -noconfout -pin on -pinoffset 0 -ntomp 1 -npme 112 -g md_sve_0229-ucpg-bisheng-2P.log -s stmv.28M.tpr +run = mpirun -np $(( $(nproc) / 2 )) --allow-run-as-root -x UCX_TLS=sm --bind-to cpulist:ordered -mca pml ucx -mca btl ^vader,tcp,openib,uct ${gromacs_dir}/build/bin/gmx_mpi mdrun -dlb yes -v -nsteps 4000 -noconfout -pin on -pinoffset 0 -ntomp 1 -s stmv.28M.tpr +binary = nodes = 1 [JOB] diff --git a/templates/gromacs/2024.2/data.gromacs.arm.cpu.openblas.config b/templates/gromacs/2024.2/data.gromacs.arm.cpu.openblas.config index b58cae749b43b808bebee10dd597c22f9adb2b8d..671c992357e5328429ccd37725163bc5352f32fd 100644 --- a/templates/gromacs/2024.2/data.gromacs.arm.cpu.openblas.config +++ b/templates/gromacs/2024.2/data.gromacs.arm.cpu.openblas.config @@ -3,6 +3,7 @@ [DOWNLOAD] gromacs/2024.2 http://ftp.gromacs.org/gromacs/gromacs-2024.2.tar.gz +Testcase https://repository.prace-ri.eu/ueabs/GROMACS/2.2/GROMACS_TestCaseC.tar.xz [DEPENDENCY] module purge @@ -41,12 +42,14 @@ export FFTW_PATH=$JARVIS_ROOT/software/libs/bisheng${BISHENG_VERSION}-hmpi${HMPI [APP] app_name = gromacs build_dir = $JARVIS_TMP -binary_dir = $JARVIS_ROOT/software/apps/bisheng${BISHENG_VERSION}-hmpi${HPCKIT_VERSION}/gromacs-2024.2/bin -case_dir = $JARVIS_TMP +binary_dir = +case_dir = $JARVIS_TMP/GROMACS_TestCaseC [BUILD] -rm -rf $JARVIS_TMP/gromacs-2024.2 cd $JARVIS_TMP +rm -rf gromacs-2024.2 GROMACS_TestCaseC +tar -xf ${JARVIS_DOWNLOAD}/GROMACS_TestCaseC.tar.xz +rm -rf $JARVIS_TMP/gromacs-2024.2 tar -xf ${JARVIS_DOWNLOAD}/gromacs-2024.2.tar.gz cd gromacs-2024.2 mkdir -p build @@ -62,8 +65,8 @@ make install rm -rf $JARVIS_TMP/gromacs-2024.2/build/* [RUN] -run = -binary = mpirun -np 128 --allow-run-as-root -x UCX_TLS=sm --bind-to cpulist:ordered -mca pml ucx -mca btl ^vader,tcp,openib,uct $JARVIS_ROOT/software/apps/bisheng${BISHENG_VERSION}-hmpi${HPCKIT_VERSION}/gromacs-2024.2/bin/gmx_mpi mdrun -dlb yes -v -nsteps 4000 -noconfout -pin on -pinoffset 0 -ntomp 1 -npme 40 -g md_sve_0229-ucpg-bisheng.log -s stmv.28M.tpr +run = mpirun -np $(( $(nproc) / 2 )) --allow-run-as-root -x UCX_TLS=sm --bind-to cpulist:ordered -mca pml ucx -mca btl ^vader,tcp,openib,uct $JARVIS_ROOT/software/apps/bisheng${BISHENG_VERSION}-hmpi${HPCKIT_VERSION}/gromacs-2024.2/bin/gmx_mpi mdrun -dlb yes -v -nsteps 4000 -noconfout -pin on -pinoffset 0 -ntomp 1 -g md_sve_0229-ucpg-bisheng.log -s stmv.28M.tpr +binary = nodes = 1 diff --git a/templates/namd/2.13/data.namd.arm.cpu.config b/templates/namd/2.13/data.namd.arm.cpu.config index e383c9bf95d6b790ff8653e0d3b687de70c9baf5..f4eca1b2569a2f7749a45f60f658a34639f0afb8 100644 --- a/templates/namd/2.13/data.namd.arm.cpu.config +++ b/templates/namd/2.13/data.namd.arm.cpu.config @@ -9,7 +9,7 @@ tcl/8.5 http://www.ks.uiuc.edu/Research/namd/libraries/tcl8.5.9-linux-arm64-th ./jarvis -install hpckit/${HPCKIT_VERSION} any module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles module purge -module load bisheng/compiler${BISHENG_VERSION}/bishengmodule bisheng/hmpi${HMPI_VERSION}/hmpi +module load bisheng/compiler${BISHENG_VERSION}/bishengmodule bisheng/hmpi${HMPI_VERSION}/release export CC=mpicc FC=mpifort CXX=mpicxx @@ -20,7 +20,7 @@ module load fftw/3.3.8 [ENV] module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles module purge -module load bisheng/compiler${BISHENG_VERSION}/bishengmodule bisheng/hmpi${HMPI_VERSION}/hmpi +module load bisheng/compiler${BISHENG_VERSION}/bishengmodule bisheng/hmpi${HMPI_VERSION}/release module use ${JARVIS_ROOT}/software/moduledeps/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION}/ module load fftw/3.3.8 export PATH=$JARVIS_ROOT/software/apps/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION}/namd/Linux-ARM64-clang:$PATH @@ -28,8 +28,9 @@ export PATH=$JARVIS_ROOT/software/apps/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERS [APP] app_name = namd build_dir = $JARVIS_ROOT/software/apps/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION}/namd -binary_dir = $JARVIS_ROOT/software/apps/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION}/namd/Linux-ARM64-${CXX} -case_dir = ${JARVIS_TMP}/stmv +#binary_dir = $JARVIS_ROOT/software/apps/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION}/namd/NAMD_2.13_Source/Linux-ARM64-${CXX} +binary_dir = +case_dir = [BUILD] set -x @@ -125,9 +126,9 @@ echo "Install is success install_dir: $installdir" rm -rf $JARVIS_ROOT/software/apps/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION}/namd [RUN] -run = +run = time binary = -nodes = +nodes = 1 [BATCH] #定义日志文件 diff --git a/templates/octopus/10.3/data.octopus.arm.kpgcc.cpu.config b/templates/octopus/10.3/data.octopus.arm.kpgcc.cpu.config index 1ac733164b26b78d658679b4f5b657dd7402ef8e..d98685454c3016fd84100be7483354c4db61e67d 100644 --- a/templates/octopus/10.3/data.octopus.arm.kpgcc.cpu.config +++ b/templates/octopus/10.3/data.octopus.arm.kpgcc.cpu.config @@ -53,7 +53,8 @@ module load fftw/3.3.8 [APP] app_name = octopus build_dir = ${JARVIS_ROOT}/octopus-10.3 -binary_dir = ./software/apps/kgcc9.3.1/octopus/10.3 +#binary_dir = ${JARVIS_ROOT}/OCTOPUS +binary_dir = case_dir = [BUILD] @@ -71,7 +72,7 @@ make -j make install [RUN] -run = +run = time binary = nodes = 1 diff --git a/templates/octopus/11.4/data.octopus.arm.bs-sve.cpu.config b/templates/octopus/11.4/data.octopus.arm.bs-sve.cpu.config index 716bdc000315ae5696b04285ea03931e1105c0d9..354b6852f4ede31f7c9891054b090d8968742e99 100644 --- a/templates/octopus/11.4/data.octopus.arm.bs-sve.cpu.config +++ b/templates/octopus/11.4/data.octopus.arm.bs-sve.cpu.config @@ -40,20 +40,21 @@ export PATH=/hpcrunner/software/apps/bisheng3.2.0/octopus/11.4/bin:$PATH [APP] app_name = octopus build_dir = ${JARVIS_ROOT}/octopus-11.4 -binary_dir = ${JARVIS_ROOT}/software/apps/bisheng3.2.0/octopus/11.4 +#binary_dir = ${JARVIS_ROOT}/software/apps/bisheng3.2.0/octopus/11.4 +binary_dir = case_dir = [BUILD] -./configure --prefix=${JARVIS_ROOT}/software/apps/bisheng3.2.0/octopus/11.4 CFLAGS='-O3 -march=armv8.2-a -mtune=tsv110 -mcpu=linxicore9100 -mllvm -force-customized-pipeline=true' FCFLAGS='-O3 -march=armv8.2-a -mtune=tsv110 -mcpu=linxicore9100 -mllvm -force-customized-pipeline=true' --with-gsl-prefix=${JARVIS_LIBS}/bisheng3.2.0/gsl/2.6 --with-libxc-prefix=${JARVIS_LIBS}/bisheng3.2.0/libxc/4.3.4 --with-fftw-prefix=${JARVIS_LIBS}/bisheng3.2.0/hmpi2.3.0/fftw/3.3.8 --with-blas=${JARVIS_LIBS}/bisheng3.2.0/lapack/3.8.0/lib/libblas.so --with-lapack=${JARVIS_LIBS}/bisheng3.2.0/lapack/3.8.0/lib/liblapack.so --enable-mpi +./configure --prefix=${JARVIS_ROOT}/software/apps/bisheng3.2.0/octopus/11.4 CFLAGS='-O3 -march=armv8.2-a -mtune=tsv110 -mcpu=linxicore9100 -mllvm -force-customized-pipeline=true' FCFLAGS='-O3 -march=armv8.2-a -mtune=tsv110 -mcpu=linxicore9100 -mllvm -force-customized-pipeline=true' --with-gsl-prefix=${JARVIS_LIBS}/bisheng3.2.0/gsl/2.6 --with-libxc-prefix=${JARVIS_LIBS}/bisheng3.2.0/libxc/4.3.4 --with-fftw-prefix=${JARVIS_LIBS}/bisheng3.2.0-hmpi2.3.0/fftw/3.3.8 --with-blas=${JARVIS_LIBS}/bisheng3.2.0/lapack/3.8.0/lib/libblas.so --with-lapack=${JARVIS_LIBS}/bisheng3.2.0/lapack/3.8.0/lib/liblapack.so --enable-mpi -patch -p0 < /hpcrunner/templates/octopus/11.4/cuda.F90.patch -patch -p0 < /hpcrunner/templates/octopus/11.4/run.F90.patch -patch -p0 < /hpcrunner/templates/octopus/11.4/accel_inc.F90.patch +patch -p0 < ${JARVIS_ROOT}/templates/octopus/11.4/cuda.F90.patch +patch -p0 < ${JARVIS_ROOT}/templates/octopus/11.4/run.F90.patch +patch -p0 < ${JARVIS_ROOT}/templates/octopus/11.4/accel_inc.F90.patch make -j make install [RUN] -run = +run = time binary = nodes = 1 diff --git a/templates/octopus/11.4/data.octopus.arm.bs.cpu.config b/templates/octopus/11.4/data.octopus.arm.bs.cpu.config index b7cca51ccc149825e8d81a436ce897dc6345e983..0f7bf84f1f6d94f72e57452c5bb09b9c75cf04c3 100644 --- a/templates/octopus/11.4/data.octopus.arm.bs.cpu.config +++ b/templates/octopus/11.4/data.octopus.arm.bs.cpu.config @@ -41,21 +41,22 @@ export PATH=/hpcrunner/software/apps/bisheng3.2.0/octopus/11.4/bin:$PATH [APP] app_name = octopus build_dir = ${JARVIS_ROOT}/octopus-11.4 -binary_dir = ${JARVIS_ROOT}/software/apps/bisheng3.2.0/octopus/11.4 +#binary_dir = ${JARVIS_ROOT}/software/apps/bisheng3.2.0/octopus/11.4 +binary_dir = case_dir = [BUILD] -./configure --prefix=${JARVIS_ROOT}/software/apps/bisheng3.2.0/octopus/11.4 CFLAGS='-O3 -march=armv8.2-a -mtune=tsv110 ' FCFLAGS='-O3 -march=armv8.2-a -mtune=tsv110 ' --with-gsl-prefix=${JARVIS_LIBS}/bisheng3.2.0/gsl/2.6 --with-libxc-prefix=${JARVIS_LIBS}/bisheng3.2.0/libxc/4.3.4 --with-fftw-prefix=${JARVIS_LIBS}/bisheng3.2.0/hmpi2.3.0/fftw/3.3.8 --with-blas=${JARVIS_LIBS}/bisheng3.2.0/lapack/3.8.0/lib/libblas.so --with-lapack=${JARVIS_LIBS}/bisheng3.2.0/lapack/3.8.0/lib/liblapack.so --enable-mpi +./configure --prefix=${JARVIS_ROOT}/software/apps/bisheng3.2.0/octopus/11.4 CFLAGS='-O3 -march=armv8.2-a -mtune=tsv110 ' FCFLAGS='-O3 -march=armv8.2-a -mtune=tsv110 ' --with-gsl-prefix=${JARVIS_LIBS}/bisheng3.2.0/gsl/2.6 --with-libxc-prefix=${JARVIS_LIBS}/bisheng3.2.0/libxc/4.3.4 --with-fftw-prefix=${JARVIS_LIBS}/bisheng3.2.0-hmpi2.3.0/fftw/3.3.8 --with-blas=${JARVIS_LIBS}/bisheng3.2.0/lapack/3.8.0/lib/libblas.so --with-lapack=${JARVIS_LIBS}/bisheng3.2.0/lapack/3.8.0/lib/liblapack.so --enable-mpi -patch -p0 < /hpcrunner/templates/octopus/11.4/cuda.F90.patch -patch -p0 < /hpcrunner/templates/octopus/11.4/run.F90.patch -patch -p0 < /hpcrunner/templates/octopus/11.4/accel_inc.F90.patch +patch -p0 < ${JARVIS_ROOT}/templates/octopus/11.4/cuda.F90.patch +patch -p0 < ${JARVIS_ROOT}/templates/octopus/11.4/run.F90.patch +patch -p0 < ${JARVIS_ROOT}/templates/octopus/11.4/accel_inc.F90.patch make -j make install [RUN] -run = +run = time binary = nodes = 1 diff --git a/templates/octopus/11.4/data.octopus.arm.gcc.cpu.config b/templates/octopus/11.4/data.octopus.arm.gcc.cpu.config index 5875cf51a4654b8e706eb11d284b95bfb1a5b355..a4c666088b822cefcf5eb8f9301df3eaf4c867fc 100644 --- a/templates/octopus/11.4/data.octopus.arm.gcc.cpu.config +++ b/templates/octopus/11.4/data.octopus.arm.gcc.cpu.config @@ -39,16 +39,17 @@ export PATH=/hpcrunner/software/apps/kgcc9.3.1/octopus/11.4/bin:$PATH [APP] app_name = octopus build_dir = ${JARVIS_ROOT}/octopus-11.4 -binary_dir = ${JARVIS_ROOT}/software/apps/kgcc9.3.1/octopus/11.4 +#binary_dir = ${JARVIS_ROOT}/software/apps/kgcc9.3.1/octopus/11.4 +binary_dir = case_dir = [BUILD] -./configure --prefix=${JARVIS_ROOT}/software/apps/kgcc9.3.1/octopus/11.4 CFLAGS='-O3 -march=armv8.2-a -mtune=tsv110 ' FCFLAGS='-O3 -march=armv8.2-a -mtune=tsv110 ' --with-gsl-prefix=${JARVIS_LIBS}/kgcc9.3.1/gsl/2.6 --with-libxc-prefix=${JARVIS_LIBS}/kgcc9.3.1/libxc/4.3.4 --with-fftw-prefix=${JARVIS_LIBS}/kgcc9.3.1/hmpi1.2.0/fftw/3.3.8 --with-blas=${JARVIS_LIBS}/kgcc9.3.1/lapack/3.8.0/lib/libblas.so --with-lapack=${JARVIS_LIBS}/kgcc9.3.1/lapack/3.8.0/lib/liblapack.so --enable-mpi +./configure --prefix=${JARVIS_ROOT}/software/apps/kgcc9.3.1/octopus/11.4 CFLAGS='-O3 -march=armv8.2-a -mtune=tsv110 ' FCFLAGS='-O3 -march=armv8.2-a -mtune=tsv110 ' --with-gsl-prefix=${JARVIS_LIBS}/kgcc9.3.1/gsl/2.6 --with-libxc-prefix=${JARVIS_LIBS}/kgcc9.3.1/libxc/4.3.4 --with-fftw-prefix=${JARVIS_LIBS}/kgcc9.3.1-hmpi1.2.0/fftw/3.3.8 --with-blas=${JARVIS_LIBS}/kgcc9.3.1/lapack/3.8.0/lib/libblas.so --with-lapack=${JARVIS_LIBS}/kgcc9.3.1/lapack/3.8.0/lib/liblapack.so --enable-mpi make -j make install [RUN] -run = +run = time binary = nodes = 1