diff --git a/templates/qe/6.5/data.qe.arm.cpu.config b/templates/qe/6.5/data.qe.arm.cpu.config index 2b2bb72d1a5527cb8e2c72c7006b7e54d5e54b49..624a5e73179328de08549ca6b200ca70f3e88459 100644 --- a/templates/qe/6.5/data.qe.arm.cpu.config +++ b/templates/qe/6.5/data.qe.arm.cpu.config @@ -10,10 +10,9 @@ 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${HMPI_VERSION}/release +module load bisheng/kml${HPCKIT_VERSION} +module load bisheng/kml${HPCKIT_VERSION}/kblas/multi -export CC=`which clang` -export CXX=`which clang++` -export FC=`which flang` rm -rf q-e-qe-6.5 tar -xzvf ${JARVIS_DOWNLOAD}/q-e-qe-6.5.tar.gz @@ -21,15 +20,27 @@ tar -xzvf ${JARVIS_DOWNLOAD}/q-e-qe-6.5.tar.gz module purge module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles module add bisheng/compiler${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 build_dir = $JARVIS_ROOT/q-e-qe-6.5/ binary_dir = $JARVIS_ROOT/q-e-qe-6.5/bin/ -case_dir = $JARVIS_ROOT/workloads/QE/qe-test/ +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=flang F77=flang FC=flang MPIF90=mpifort MPIF77=mpifort CC=mpicc FCFLAGS="-O3" CFLAGS="-O3" --with-scalapack=no --enable-openmp +sed -i 's/gfortran/flang/g' make.inc make -j $(nproc) pwall make install @@ -37,6 +48,6 @@ make install make clean [RUN] -run = mpirun --allow-run-as-root -mca btl ^vader,tcp,openib,uct -np $(nproc) -binary = pw.x -nk $(nproc) -input scf.in +run = mpirun --allow-run-as-root -x OMP_NUM_THREADS=1 -np $(nproc) +binary = pw.x -input test_3.in nodes = 1 \ No newline at end of file