diff --git a/templates/CP2K/8.2/data.CP2K.arm-new.cpu.config b/templates/CP2K/8.2/data.CP2K.arm-new.cpu.config index 08581eb8c8809942615f5f3129df9459b53d3816..6dcfd3c724bc341b21a4931a69d56a165b93e892 100644 --- a/templates/CP2K/8.2/data.CP2K.arm-new.cpu.config +++ b/templates/CP2K/8.2/data.CP2K.arm-new.cpu.config @@ -13,7 +13,7 @@ module use ./software/modulefiles ./jarvis -install hpckit/${HPCKIT_VERSION} any module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles module load bisheng/compiler${BISHENG_VERSION}/bishengmodule - +yum install numactl -y ./jarvis -install cmake/3.23.1 any module load cmake/3.23.1 ./jarvis -install gmp/6.2.0 clang @@ -82,7 +82,7 @@ make -j ARCH=Linux-arm-clang-sve VERSION=psmp make -j ARCH=Linux-arm-clang-sve VERSION=psmp clean [RUN] -run = numactl -C 0-63 mpirun --allow-run-as-root -np 64 -map-by ppr:64:node:pe=1 -bind-to core -x OMP_NUM_THREADS=1 +run = numactl -C 0-$(($(nproc)-1)) mpirun --allow-run-as-root -np $(nproc) -map-by ppr:$(nproc):node:pe=1 -bind-to core -x OMP_NUM_THREADS=1 binary = cp2k.psmp H2O-256.inp nodes = 1 diff --git a/templates/CP2K/8.2/data.CP2K.arm.cpu.config b/templates/CP2K/8.2/data.CP2K.arm.cpu.config index b3904c6e33eb92e6c612861a1268dcca814c675d..ba7572339f73f7f2d5effb8a62b77f4e8612a442 100644 --- a/templates/CP2K/8.2/data.CP2K.arm.cpu.config +++ b/templates/CP2K/8.2/data.CP2K.arm.cpu.config @@ -77,7 +77,7 @@ make -j ARCH=Linux-arm-clang VERSION=psmp make -j ARCH=Linux-arm-clang VERSION=psmp clean [RUN] -run = numactl -C 0-63 mpirun --allow-run-as-root -np 64 -map-by ppr:64:node:pe=1 -bind-to core -x OMP_NUM_THREADS=1 +run = numactl -C 0-$(($(nproc)-1)) mpirun --allow-run-as-root -np $(nproc) -map-by ppr:$(nproc):node:pe=1 -bind-to core -x OMP_NUM_THREADS=1 binary = cp2k.psmp H2O-256.inp nodes = 1