diff --git a/templates/lammps/2023.8.2/lammps.2023.8.2.hpckit.config b/templates/lammps/2023.8.2/data.lammps.arm.cpu.sve.hpckit.config similarity index 79% rename from templates/lammps/2023.8.2/lammps.2023.8.2.hpckit.config rename to templates/lammps/2023.8.2/data.lammps.arm.cpu.sve.hpckit.config index 63c2c55fa437bf45add1f608a87fedf8fe808d11..2b17b6b129fbb8b93c391f7d9d3a883c29cbdf85 100644 --- a/templates/lammps/2023.8.2/lammps.2023.8.2.hpckit.config +++ b/templates/lammps/2023.8.2/data.lammps.arm.cpu.sve.hpckit.config @@ -6,17 +6,17 @@ lammps/2023.8.2 https://download.lammps.org/tars/lammps-2Aug2023.tar.gz [DEPENDENCY] module purge -./jarvis -install package/hpckit/2024.12.30/ any -module use ${JARVIS_ROOT}/software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles -module load bisheng/compiler4.1.0/bishengmodule bisheng/hmpi2.4.3/hmpi bisheng/kml2.5.0/kml +./jarvis -install package/hpckit/2025.3.30/ any +module use ${JARVIS_ROOT}/software/utils/hpckit/2025.3.30/HPCKit/latest/modulefiles +module load bisheng/compiler4.2.0/bishengmodule bisheng/hmpi25.0.0/hmpi bisheng/kml25.0.0/kml export CC=mpicc FC=mpifort CXX=mpicxx [ENV] module purge -module use ${JARVIS_ROOT}/software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles -module load bisheng/compiler4.1.0/bishengmodule bisheng/hmpi2.4.3/hmpi bisheng/kml2.5.0/kml +module use ${JARVIS_ROOT}/software/utils/hpckit/2025.3.30/HPCKit/latest/modulefiles +module load bisheng/compiler4.2.0/bishengmodule bisheng/hmpi25.0.0/hmpi bisheng/kml25.0.0/kml [APP] app_name = lmp_mpi @@ -30,7 +30,7 @@ mkdir -p ${JARVIS_ROOT}/software/apps/bisheng4.1.0-hmpi2.4.3/ cd ${JARVIS_ROOT}/software/apps/bisheng4.1.0-hmpi2.4.3/ tar -xvf ${JARVIS_DOWNLOAD}/lammps-2Aug2023.tar.gz cd lammps-2Aug2023/src -HPCKIT=${JARVIS_ROOT}/software/utils/hpckit/2024.12.30/HPCKit +HPCKIT=${JARVIS_ROOT}/software/utils/hpckit/2025.3.30/HPCKit sed -i "10c\CCFLAGS = -g -O3 -fopenmp -mcpu=hip09 -mllvm -force-customized-pipeline=true -I${HPCKIT}/latest/compiler/bisheng/include/c++/v1 -L${JARVIS_ROOT}/software/utils/hpckit/2024.12.30/HPCKit/latest/compiler/bisheng/lib -std=c++11 -stdlib=libc++ -lc++ -lc++abi" MAKE/Makefile.mpi sed -i "15c\LINKFLAGS = -g -O3 -fopenmp -mcpu=hip09 -mllvm -force-customized-pipeline=true -L${HPCKIT}/latest/compiler/bisheng/lib -std=c++11 -stdlib=libc++ -lc++ -lc++abi" MAKE/Makefile.mpi sed -i "53c\FFT_INC = -I${HPCKIT}/latest/kml/bisheng/include" MAKE/Makefile.mpi @@ -51,7 +51,7 @@ rm -rf $JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/lammps-2Aug2023 [RUN] run = -binary = $JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/lammps-2Aug2023/src/lmp_mpi +binary = lmp_mpi nodes = 1 [BATCH]