diff --git a/templates/qe/6.4/data.qe.container.config b/templates/qe/6.4/data.qe.container.config index 4dfa94a74abe7b65cb2efff685b2d3e6254d61d5..926dd8214db54b0403075360ae1f78ac42ca64fa 100644 --- a/templates/qe/6.4/data.qe.container.config +++ b/templates/qe/6.4/data.qe.container.config @@ -5,24 +5,33 @@ qe/6.4 $JARVIS_PROXY/QEF/q-e/archive/refs/tags/qe-6.4.1.tar.gz q-e-qe-6.4.1.tar.gz [DEPENDENCY] -./jarvis -install kgcc/9.3.1 com +yum install -y libatomic module purge -module use ./software/modulefiles -module load kgcc/9.3.1 +./jarvis -install hpckit/${HPCKIT_VERSION} any +module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles +module load gcc/compiler12.3.1/gccmodule gcc/hmpi${HMPI_VERSION}/release +module load gcc/kml${HPCKIT_VERSION}/kml gcc/kml${HPCKIT_VERSION}/kblas/multi + export CC=`which gcc` export CXX=`which g++` export FC=`which gfortran` -./jarvis -install openmpi/4.1.2 gcc -module load openmpi/4.1.2 #test if mpi is normal ./jarvis -bench mpi tar -xzvf ${JARVIS_DOWNLOAD}/q-e-qe-6.4.1.tar.gz [ENV] module purge -module use ./software/modulefiles -module load kgcc/9.3.1 -module load openmpi/4.1.2 +module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles +module load gcc/compiler12.3.1/gccmodule gcc/hmpi${HMPI_VERSION}/release +module load gcc/kml${HPCKIT_VERSION}/kml gcc/kml${HPCKIT_VERSION}/kblas/multi + +export KML_LIB=$JARVIS_UTILS/hpckit/${HPCKIT_VERSION}/HPCKit/latest/kml/gcc/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 @@ -31,7 +40,7 @@ binary_dir = ${JARVIS_ROOT}/q-e-qe-6.4.1/bin/ case_dir = ${JARVIS_ROOT}/workloads/QE/qe-test [BUILD] -./configure F90=gfortran F77=gfortran MPIF90=mpifort MPIF77=mpifort CC=mpicc FCFLAGS="-O3" CFLAGS="-O3" --with-scalapack=no --enable-openmp +./configure F90=gfortran F77=gfortran MPIF90=mpifort MPIF77=mpifort CC=mpicc FFLAGS="-O3 -g -fallow-argument-mismatch" FCFLAGS="-O3" CFLAGS="-O3" --with-scalapack=no --enable-openmp make -j pwall make install @@ -45,4 +54,4 @@ binary = pw.x -input test_3.in nodes = 1 [PERF] -perf = +perf = \ No newline at end of file