diff --git a/templates/qe/6.5/data.qe.arm.cpu.opt.config b/templates/qe/6.5/data.qe.arm.cpu.opt.config index d9a9725464e9cd2a998d4478c77921195134bcdb..6558a4fe705e7d75e520b68869079cd017ae55fb 100644 --- a/templates/qe/6.5/data.qe.arm.cpu.opt.config +++ b/templates/qe/6.5/data.qe.arm.cpu.opt.config @@ -5,45 +5,46 @@ qe/6.5 $JARVIS_PROXY/QEF/q-e/archive/refs/tags/qe-6.5.tar.gz q-e-qe-6.5.tar.gz [DEPENDENCY] -./jarvis -install bisheng/2.1.0 com +module purge +./jarvis -install package/hpckit/24.0.0/ any +module use software/utils/hpckit/24.0.0/HPCKit/24.12.30/modulefiles module purge -module use ./software/modulefiles -module load bisheng/2.1.0 -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 -install kml/1.4.0/bisheng bisheng +module add bisheng/compiler4.1.0/bishengmodule bisheng/hmpi2.4.3/hmpi +tar -xzvf ${JARVIS_DOWNLOAD}/q-e-qe-6.5.tar.gz [ENV] -source /etc/profile module purge -module use ./software/modulefiles -module load bisheng/2.1.0 -export CC=`which clang` -export CXX=`which clang++` -export FC=`which flang` -module load hmpi/1.1.1 -export BLAS_LIBS="-L/usr/local/kml/lib/kblas/omp -lkblas" -export LAPACK_LIBS="-L/usr/local/kml/lib/ -lklapack_full" +module use software/utils/hpckit/24.0.0/HPCKit/24.12.30/modulefiles +module purge +module add bisheng/compiler4.1.0/bishengmodule bisheng/hmpi2.4.3/hmpi + +export KML_LIB=$JARVIS_UTILS/hpckit/24.0.0/HPCKit/24.12.30/kml/bisheng/lib +export BLAS_PATH=$KML_LIB/${kp}/kblas/omp +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" + +export PATH=${JARVIS_LIBS}/bisheng4.1.0/qe/7.3/bin:$PATH +export LD_LIBRARY_PATH=$LAPACK_PATH:$KM_LIB:$BLAS_PATH:$LD_LIBRARY_PATH [APP] app_name = QE -build_dir = /tmp/q-e-qe-6.5/ -binary_dir = /tmp/q-e-qe-6.5/bin/ -case_dir = /tmp/qe-test/ +build_dir = $JARVIS_ROOT/q-e-qe-6.5/ +binary_dir = $JARVIS_ROOT/q-e-qe-6.5/bin/ +case_dir = $JARVIS_ROOT/workloads/QE/qe-test/ [BUILD] -./configure F90=flang F77=flang MPIF90=mpifort MPIF77=mpifort CC=mpicc FCFLAGS="-O3" CFLAGS="-O3" --with-scalapack=no --enable-openmp -sed -i "s/gfortran/flang/g" make.inc -make -j 96 pwall +./configure F90=flang F77=flang FC=flang MPIF90=mpifort MPIF77=mpifort CC=mpicc FCFLAGS="-O3 -mcpu=linxicore9100 -mllvm -force-customized-pipeline=true" CFLAGS="-O3 -mcpu=linxicore9100 -mllvm -force-customized-pipeline=true" --with-scalapack=yes --enable-openmp --prefix=$JARVIS_LIBS/bisheng4.1.0/qe/7.3 +sed -i 's/gfortran/flang/g' make.inc +make -j pwall make install [CLEAN] make clean [RUN] -run = mpirun --allow-run-as-root -x OMP_NUM_THREADS=1 -np 128 +run = mpirun --allow-run-as-root -x OMP_NUM_THREADS=1 -np 8 binary = pw.x -input test_3.in nodes = 1 diff --git a/templates/qe/6.8/data.qe.arm.cpu.config b/templates/qe/6.8/data.qe.arm.cpu.config index 76ab744b6cc5aaaf09b3c30c92b2724bbda12139..7ab2c7c685c7ea839edde9c67195ed495c5c7c92 100644 --- a/templates/qe/6.8/data.qe.arm.cpu.config +++ b/templates/qe/6.8/data.qe.arm.cpu.config @@ -6,20 +6,22 @@ qe/6.8 $JARVIS_PROXY/QEF/q-e/archive/refs/tags/qe-6.8.tar.gz [DEPENDENCY] ./jarvis -install kgcc/9.3.1 com +module purge module use ./software/modulefiles module load kgcc/9.3.1 -./jarvis -install hmpi/1.1.1 gcc -module load hmpi/1.1.1 -./jarvis -install kml/1.4.0/gcc gcc +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 +./jarvis -bench mpi tar -xzvf $JARVIS_DOWNLOAD/qe-6.8.tar.gz [ENV] -source /etc/profile +module purge module use ./software/modulefiles module load kgcc/9.3.1 -module load hmpi/1.1.1 -export BLAS_LIBS="-L/usr/local/kml/lib/kblas/omp -lkblas" -export LAPACK_LIBS="-L/usr/local/kml/lib/ -lklapack_full" +module load openmpi/4.1.2 [APP] app_name = QE @@ -29,13 +31,13 @@ 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 -make -j 96 pwall +make -j pwall make install [CLEAN] make clean [RUN] -run = mpirun --allow-run-as-root -mca btl ^openib -np 128 +run = mpirun --allow-run-as-root -mca btl ^openib -np 8 binary = pw.x -nk 8 -input test_3.in -nodes = 1 \ No newline at end of file +nodes = 1