diff --git a/templates/qe/6.4/qe.block.opt.config b/templates/qe/6.4/qe.block.opt.config index 3f4577faf41180970dc3dc6e3b5204c3e8bbd0ab..9953445d655f7041655fd46f6444b45a6ae1ad47 100644 --- a/templates/qe/6.4/qe.block.opt.config +++ b/templates/qe/6.4/qe.block.opt.config @@ -1,56 +1,62 @@ [SERVER] 11.11.11.11 +[DOWNLOAD] +qe/6.4 $JARVIS_PROXY/QEF/q-e/archive/refs/tags/qe-6.4.1.tar.gz q-e-qe-6.4.1.tar.gz [DEPENDENCY] -./jarvis -install bisheng/2.1.0 com module purge -module use ./software/modulefiles -module load bisheng/2.1.0 -export CC=`which clang` -export CXX=`which clang++` -export FC=`which flang` -./jarvis -install hmpi/1.1.1 bisheng -module load hmpi/1.1.1 +./jarvis -install hpckit/${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${HPCKIT_VERSION}/kml +module load bisheng/kml${HPCKIT_VERSION}/kblas/multi ./jarvis -install cmake/3.20.5 bisheng +module use ./software/moduledeps/bisheng${BISHENG_VERSION} module load cmake/3.20.5 -./jarvis -install kml/1.4.0/bisheng bisheng -./jarvis -install scalapack/2.1.0/kml bisheng ./jarvis -install fftw/3.3.10 bisheng -module load fftw/3.3.10 scalapack/2.1.0 cmake/3.20.5 +module load fftw/3.3.10 cmake/3.20.5 #修改fortran_single的CMakeLists.txt,第10行,第74行,第75行 ./jarvis -install block-davidson/3.14 bisheng module load block-davidson/3.14 - +rm -rf q-e-qe-6.4.1 +tar -xvf ${JARVIS_DOWNLOAD}/q-e-qe-6.4.1.tar.gz [ENV] source /etc/profile module purge -module use ./software/modulefiles -module load bisheng/2.1.0 -export CC=`which clang` -export CXX=`which clang++` -export FC=`which flang` -module load hmpi/1.1.1 -module load fftw/3.3.10 scalapack/2.1.0 block-davidson/3.14 -export BLAS_LIBS="-L/usr/local/kml/lib/kblas/omp -lkblas" -export LAPACK_LIBS="-L/usr/local/kml/lib -lklapack_full" -export SCALAPACK_LIBS="-L/home/fang/HT1/HPCRunner-master/software/libs/bisheng/scalapack/2.1.0/lib/ -lscalapack" +./jarvis -install hpckit/${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 use ./software/moduledeps/bisheng${BISHENG_VERSION} +module load fftw/3.3.10 block-davidson/3.14 + +module load bisheng/kml${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 = /home/fang/HT1/HPCRunner-master/q-e-qe-6.4.1/ -binary_dir = /home/fang/HT1/HPCRunner-master/q-e-qe-6.4.1/bin -case_dir = /home/fang/HT1/HPCRunner-master/workload/QE/GRIR443/ +build_dir = $JARVIS_ROOT/q-e-qe-6.4.1/ +binary_dir = $JARVIS_ROOT/q-e-qe-6.4.1/bin/ +case_dir = $JARVIS_ROOT/workloads/QE/qe-test [BUILD] # add tunning/QE/6.4/q-e-6.4.blockmesh.patch here ./configure F90=flang F77=flang MPIF90=mpifort MPIF77=mpifort CC=mpicc FCFLAGS="-O3" CFLAGS="-O3" --with-scalapack=yes --enable-openmp -make -j 96 pw +make -j $(nproc) pw make install [CLEAN] make clean [RUN] -run = mpirun --allow-run-as-root -x OMP_NUM_THREADS=1 -np 128 -binary = pw.x -input grir443.in +run = mpirun --allow-run-as-root -x OMP_NUM_THREADS=1 -np $(nproc) +binary = pw.x -input test_3.in nodes = 1