diff --git a/templates/amber/22/amber.arm.gpu.kgcc.config b/templates/amber/22/amber.arm.gpu.kgcc.config index e9617f97c67e08e5427a3487babea97264b78e7e..daf3d905ebbab19b267ef80e5587e0a6f72a9023 100644 --- a/templates/amber/22/amber.arm.gpu.kgcc.config +++ b/templates/amber/22/amber.arm.gpu.kgcc.config @@ -33,7 +33,7 @@ case_dir = $JARVIS_ROOT/workloads/amber/PME/STMV_production_NPT_4fs #case_dir = $JARVIS_ROOT/workloads/amber/PME/JAC_production_NPT_4fs [BUILD] -content='cmake $AMBER_PREFIX/amber22_src -DCMAKE_INSTALL_PREFIX='$JARVIS_ROOT'/amber22_kgcc -DCOMPILER=GNU -DBUILD_PYTHON=FALSE -DMPI=FALSE -DCUDA=TRUE -DINSTALL_TESTS=FALSE -DDOWNLOAD_MINICONDA=FALSE -DMINICONDA_USE_PY3=FLASE -DBLAS_LIBRARIES='$KML_GCC_PATH'/lib/kblas/omp/libkblas.so -DLAPACK_LIBRARIES='$KML_GCC_PATH'/lib/libklapack_full.so -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_C_FLAGS="-O3 -march=armv8.2-a -mcpu=tsv110" -DCMAKE_CXX_FLAGS="-O3 -march=armv8.2-a -mcpu=tsv110" -DCMAKE_Fortran_FLAGS="-O3 -march=armv8.2-a -mcpu=tsv110" 2>&1 | tee cmake.log' +content='cmake $AMBER_PREFIX/amber22_src -DCMAKE_INSTALL_PREFIX='$JARVIS_ROOT'/amber22_kgcc -DCOMPILER=GNU -DBUILD_PYTHON=FALSE -DMPI=FALSE -DCUDA=TRUE -DINSTALL_TESTS=FALSE -DDOWNLOAD_MINICONDA=FALSE -DMINICONDA_USE_PY3=FALSE -DBLAS_LIBRARIES='$KML_GCC_PATH'/lib/kblas/omp/libkblas.so -DLAPACK_LIBRARIES='$KML_GCC_PATH'/lib/libklapack_full.so -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_C_FLAGS="-O3 -march=armv8.2-a -mcpu=tsv110" -DCMAKE_CXX_FLAGS="-O3 -march=armv8.2-a -mcpu=tsv110" -DCMAKE_Fortran_FLAGS="-O3 -march=armv8.2-a -mcpu=tsv110" 2>&1 | tee cmake.log' cd build sed -i "40d" run_cmake sed -i "39a $content" run_cmake diff --git a/templates/amber/22/data.amber.arm.gpu.config b/templates/amber/22/data.amber.arm.gpu.config index 55bf68112262aaafad81d7557767029ac9e3d836..dd7a2297cb5e994ded95132176efad12326feb53 100644 --- a/templates/amber/22/data.amber.arm.gpu.config +++ b/templates/amber/22/data.amber.arm.gpu.config @@ -52,7 +52,7 @@ sed -i "137s/gfortran/flang/g" ../cmake/AmberCompilerConfig.cmake mpi_path=`which mpicc` mpi_path=${mpi_path%/*/*} -content='cmake $AMBER_PREFIX/amber22_src -DCMAKE_INSTALL_PREFIX='$JARVIS_ROOT'/amber22 -DCOMPILER=CLANG -DBUILD_PYTHON=FALSE -DMPI=TRUE -DCUDA=TRUE -DINSTALL_TESTS=TRUE -DDOWNLOAD_MINICONDA=FALSE -DMINICONDA_USE_PY3=FLASE -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_C_FLAGS="-O3 -mllvm -force-customized-pipeline -march=armv8.2-a -mcpu=tsv110 -Wl,-z,muldefs -fuse-ld=lld" -DCMAKE_CXX_FLAGS="-O3 -mllvm -force-customized-pipeline -march=armv8.2-a -mcpu=tsv110 -Wno-c++11-narrowing -Wl,-z,muldefs -fuse-ld=lld" -DCMAKE_Fortran_FLAGS="-O3 -mllvm -force-customized-pipeline -march=armv8.2-a -mcpu=tsv110 -I'${mpi_path}'/include -L'${mpi_path}'/lib -fuse-ld=lld" 2>&1 | tee cmake.log' +content='cmake $AMBER_PREFIX/amber22_src -DCMAKE_INSTALL_PREFIX='$JARVIS_ROOT'/amber22 -DCOMPILER=CLANG -DBUILD_PYTHON=FALSE -DMPI=TRUE -DCUDA=TRUE -DINSTALL_TESTS=TRUE -DDOWNLOAD_MINICONDA=FALSE -DMINICONDA_USE_PY3=FALSE -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_C_FLAGS="-O3 -mllvm -force-customized-pipeline -march=armv8.2-a -mcpu=tsv110 -Wl,-z,muldefs -fuse-ld=lld" -DCMAKE_CXX_FLAGS="-O3 -mllvm -force-customized-pipeline -march=armv8.2-a -mcpu=tsv110 -Wno-c++11-narrowing -Wl,-z,muldefs -fuse-ld=lld" -DCMAKE_Fortran_FLAGS="-O3 -mllvm -force-customized-pipeline -march=armv8.2-a -mcpu=tsv110 -I'${mpi_path}'/include -L'${mpi_path}'/lib -fuse-ld=lld" 2>&1 | tee cmake.log' sed -i "40d" run_cmake sed -i "39a $content" run_cmake #./run_cmake