diff --git a/templates/qe/6.4/data.qe.container.opt.config b/templates/qe/6.4/data.qe.container.opt.config index 27c3f05d29c41dd378d8b14a3395ee5bf0f0ea86..78bd4c58fc4a509aa3c84159fb7ecda745dd356a 100644 --- a/templates/qe/6.4/data.qe.container.opt.config +++ b/templates/qe/6.4/data.qe.container.opt.config @@ -7,15 +7,13 @@ qe/6.4 $JARVIS_PROXY/QEF/q-e/archive/refs/tags/qe-6.4.1.tar.gz q-e-qe-6.4.1.tar. [DEPENDENCY] set -x set -e -./jarvis -install bisheng/2.1.0 com module purge -module use ./software/modulefiles -module load bisheng/2.1.0 +./jarvis -install hpckit/${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` -./jarvis -install hmpi/1.1.1 bisheng -module load hmpi/1.1.1 ./jarvis -bench mpi ./jarvis -install openblas/0.3.18 bisheng tar -xzvf ${JARVIS_DOWNLOAD}/q-e-qe-6.4.1.tar.gz @@ -23,12 +21,13 @@ tar -xzvf ${JARVIS_DOWNLOAD}/q-e-qe-6.4.1.tar.gz [ENV] source /etc/profile module purge -module use ./software/modulefiles -module load bisheng/2.1.0 +./jarvis -install hpckit/${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 hmpi/1.1.1 +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" @@ -48,7 +47,7 @@ make install make clean [RUN] -#container-run = mpirun --allow-run-as-root -x OMP_NUM_THREADS=1 -np 96 singularity exec xx.sif /hpcrunner/q-e-qe-6.4.1/bin pw.x -input /hpcrunner/workloads/QE/qe-test/test_3.in -run = mpirun --allow-run-as-root -x OMP_NUM_THREADS=1 -np 96 +#container-run = mpirun --allow-run-as-root -x OMP_NUM_THREADS=1 -np $(nproc) singularity exec xx.sif pw.x -input test_3.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