diff --git a/templates/qe/6.4/data.qe.container.opt.config b/templates/qe/6.4/data.qe.container.opt.config index 78bd4c58fc4a509aa3c84159fb7ecda745dd356a..9ee0909e846d15557851b738bb49636beb25d1cd 100644 --- a/templates/qe/6.4/data.qe.container.opt.config +++ b/templates/qe/6.4/data.qe.container.opt.config @@ -7,15 +7,14 @@ qe/6.4 $JARVIS_PROXY/QEF/q-e/archive/refs/tags/qe-6.4.1.tar.gz q-e-qe-6.4.1.tar. [DEPENDENCY] set -x set -e +yum install -y libatomic module purge ./jarvis -install hpckit/${HPCKIT_VERSION} any module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles -module add bisheng/compiler${BISHENG_VERSION}/bishengmodule bisheng/hmpi${HMPI_VERSION}/release -export CC=`which clang` -export CXX=`which clang++` -export FC=`which flang` +module load bisheng/compiler${BISHENG_VERSION}/bishengmodule bisheng/hmpi${HMPI_VERSION}/release +module load bisheng/kml${HPCKIT_VERSION}/kml +module load bisheng/kml${HPCKIT_VERSION}/kblas/multi ./jarvis -bench mpi -./jarvis -install openblas/0.3.18 bisheng tar -xzvf ${JARVIS_DOWNLOAD}/q-e-qe-6.4.1.tar.gz [ENV] @@ -23,14 +22,18 @@ source /etc/profile module purge ./jarvis -install hpckit/${HPCKIT_VERSION} any module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles -module add bisheng/compiler${BISHENG_VERSION}/bishengmodule bisheng/hmpi${HMPI_VERSION}/release -export CC=`which clang` -export CXX=`which clang++` -export FC=`which flang` -module use software/moduledeps/bisheng${BISHENG_VERSION} -module load openblas/0.3.18 -export BLAS_LIBS="-L${JARVIS_LIBS}/bisheng2.1.0/openblas/0.3.18/lib -lopenblas" -export LAPACK_LIBS="-L${JARVIS_LIBS}/bisheng2.1.0/openblas/0.3.18/lib -lopenblas" +module load bisheng/compiler${BISHENG_VERSION}/bishengmodule bisheng/hmpi${HMPI_VERSION}/release + +module load bisheng/kml${HPCKIT_VERSION}/kml +module load bisheng/kml${HPCKIT_VERSION}/kblas/multi + +export KML_LIB=$JARVIS_UTILS/hpckit/${HPCKIT_VERSION}/HPCKit/latest/kml/bisheng/lib +export BLAS_PATH=$KML_LIB/${kp}/kblas/multi +export LAPACK_PATH=$KML_LIB/${kp} +export KM_LIB=$KML_LIB/noarch + +export BLAS_LIBS="-L$BLAS_PATH -lkblas" +export LAPACK_LIBS="-L$LAPACK_PATH -L$KM_LIB -lkm -lkscalapack_full -lklapack_full" [APP] app_name = QE