diff --git a/templates/sundials/7.3.0/sundials.arm.hpckit.bisheng.hmpi.config b/templates/sundials/7.3.0/sundials.arm.hpckit.bisheng.hmpi.config index 3e43440e87cfab512b3aceb72941ae132229e9da..2d3dbdd64eebe2305f7e6bfbafaae7bd9898eaf9 100644 --- a/templates/sundials/7.3.0/sundials.arm.hpckit.bisheng.hmpi.config +++ b/templates/sundials/7.3.0/sundials.arm.hpckit.bisheng.hmpi.config @@ -5,6 +5,7 @@ sundials/7.3.0 ${JARVIS_PROXY}/LLNL/sundials/releases/download/v7.3.0/sundials-7.3.0.tar.gz [DEPENDENCY] +yum -y install libatomic module purge ./jarvis -install hpckit/${HPCKIT_VERSION} any diff --git a/templates/wannier90/3.1.0/data.wannier90.arm.cpu.bisheng.config b/templates/wannier90/3.1.0/data.wannier90.arm.cpu.bisheng.config index 87a86b548dc2ee7e2cfabcdef8c0ed2937d99ffc..99998334af43d5d50ebef395a5b54628a2cbbef5 100644 --- a/templates/wannier90/3.1.0/data.wannier90.arm.cpu.bisheng.config +++ b/templates/wannier90/3.1.0/data.wannier90.arm.cpu.bisheng.config @@ -14,11 +14,9 @@ source ${JARVIS_ROOT}/software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VE export CC=`which clang` export CXX=`which clang++` export FC=`which flang` -./jarvis -install openblas/0.3.18 bisheng -module use software/moduledeps/bisheng${BISHENG_VERSION} -module load openblas/0.3.18 -./jarvis -install lapack/3.8.0/bisheng bisheng -module load lapack-bisheng/3.8.0 +./jarvis -install blas/3.10.0 bisheng +./jarvis -install lapack/3.10.1 bisheng + tar -xvf ${JARVIS_DOWNLOAD}/wannier90-v3.1.0.tar.gz -C ${JARVIS_TMP}/ @@ -27,8 +25,8 @@ tar -xvf ${JARVIS_DOWNLOAD}/wannier90-v3.1.0.tar.gz -C ${JARVIS_TMP}/ module purge source ${JARVIS_ROOT}/software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/setvars.sh --force --use-bisheng module use software/moduledeps/bisheng${BISHENG_VERSION} -module load openblas/0.3.18 -module load lapack-bisheng/3.8.0 +module load blas/3.10.0 +module load lapack/3.10.1 [APP] app_name = wannier90 @@ -44,7 +42,7 @@ sed -i '8c MPIF90 = mpif90' make.inc sed -i '7c COMMS= mpi' make.inc sed -i '14c FCOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -ffree-form -Wall -Wno-uninitialized -Wno-unused -O1 -g' make.inc sed -i '15c LDOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -ffree-form -Wall -Wno-uninitialized -Wno-unused -O1 -g' make.inc -#sed -i '16c FCOPTS += -fallow-argument-mismatch' make.inc +sed -i "37c LIBS = -L${BLAS_PATH}/lib -L${LAPACK_PATH}/lib -llapack -lblas " make.inc make make install mkdir -p ${JARVIS_ROOT}/software/apps/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION}/ diff --git a/templates/wannier90/3.1.0/data.wannier90.arm.cpu.kgcc.config b/templates/wannier90/3.1.0/data.wannier90.arm.cpu.kgcc.config index 5ccfaa1cfa74222ade44cfcf9cdc3a4db90856fe..652b4b2052c78af7191674f16377e1d9eb33c317 100644 --- a/templates/wannier90/3.1.0/data.wannier90.arm.cpu.kgcc.config +++ b/templates/wannier90/3.1.0/data.wannier90.arm.cpu.kgcc.config @@ -31,8 +31,8 @@ module load lapack/3.10.1 [APP] app_name = wannier90.x build_dir = ${JARVIS_TMP}/wannier90-3.1.0 -binary_dir = ${JARVIS_ROOT}/software/apps/wannier90-3.1.0 -case_dir = ${JARVIS_ROOT}/software/apps/wannier90-3.1.0 +binary_dir = ${JARVIS_ROOT}/software/apps/gcc12.3.1-hmpi${HMPI_VERSION}/wannier90-3.1.0 +case_dir = ${JARVIS_ROOT}/software/apps/gcc12.3.1-hmpi${HMPI_VERSION}/wannier90-3.1.0 [BUILD] @@ -42,9 +42,11 @@ sed -i '8c MPIF90 = mpif90' make.inc sed -i '7c COMMS= mpi' make.inc sed -i '14c FCOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace -fallow-argument-mismatch' make.inc sed -i '15c LDOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace' make.inc +sed -i "37c LIBS = -L${BLAS_PATH}/lib -L${LAPACK_PATH}/lib -llapack -lblas " make.inc make make install -cp -r ${JARVIS_TMP}/wannier90-3.1.0 ${JARVIS_ROOT}/software/apps/ +mkdir -p ${JARVIS_ROOT}/software/apps/gcc12.3.1-hmpi${HMPI_VERSION} +cp -r ${JARVIS_TMP}/wannier90-3.1.0 ${JARVIS_ROOT}/software/apps/gcc12.3.1-hmpi${HMPI_VERSION} [RUN] run = export OMPI_ALLOW_RUN_AS_ROOT=1 && export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 && make tests binary =