From bb042cef32f8043149d951343fce44c44de87949 Mon Sep 17 00:00:00 2001 From: Qiyu8 Date: Mon, 4 Jul 2022 14:58:44 +0800 Subject: [PATCH 1/2] fix qe config --- images/wechat-group-qr.png | Bin 77180 -> 75796 bytes package/lapack/3.8.0/install.sh | 2 +- package/scalapack/2.1.0/install.sh | 5 +-- templates/qe/6.4/data.qe.container.opt.config | 6 ++-- templates/qe/6.4/data.qe.test.opt.config | 6 ++-- templates/qe/6.5/data.qe.X86.cpu.config | 20 +++++++---- templates/qe/6.5/data.qe.arm.cpu.config | 32 +++++++++++++----- templates/qe/6.5/data.qe.arm.cpu.opt.config | 3 ++ templates/qe/6.8/data.qe.arm.cpu.config | 24 +++++++------ templates/qe/6.8/data.qe.arm.gpu.config | 3 +- templates/qe/6.8/data.qe.x86.gpu.config | 14 ++++++-- .../4.0.2/data.siesta.arm.kpgcc.cpu.config | 8 +++-- 12 files changed, 81 insertions(+), 42 deletions(-) diff --git a/images/wechat-group-qr.png b/images/wechat-group-qr.png index 940fe63ef48f4efa45a82205c591d90ef6967519..87339ea67ae69ba94382257d822c3971039e071f 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zI55+eFy3@&HSWUXp5h|=$}%|exWVP4jIaaegV#Y-XP=)MgGD)a>E1s0HgEjp+~`SRecgTsau7+0g|EPsdu5LRAxPUuRK!V3L Q4))91!q)uRX^({e0=KdbL;wH) diff --git a/package/lapack/3.8.0/install.sh b/package/lapack/3.8.0/install.sh index 1a5869e..2dde522 100644 --- a/package/lapack/3.8.0/install.sh +++ b/package/lapack/3.8.0/install.sh @@ -3,7 +3,7 @@ set -x set -e . $DOWNLOAD_TOOL -u https://www.cp2k.org/static/downloads/lapack-3.8.0.tgz cd ${JARVIS_TMP} -rm -rf lapack-3.0 +rm -rf lapack-3.8.0 tar -xvf ${JARVIS_DOWNLOAD}/lapack-3.8.0.tgz cd lapack-3.8.0 cp make.inc.example make.inc diff --git a/package/scalapack/2.1.0/install.sh b/package/scalapack/2.1.0/install.sh index ee61abb..0438bd4 100644 --- a/package/scalapack/2.1.0/install.sh +++ b/package/scalapack/2.1.0/install.sh @@ -8,10 +8,7 @@ tar -xvf ${JARVIS_DOWNLOAD}/scalapack-2.1.0.tgz cd scalapack-2.1.0 cp SLmake.inc.example SLmake.inc -LAPACK_PATH=$1 -LAPACK_PATH=${LAPACK_PATH%/*/*/*} -LAPACK_PATH=${LAPACK_PATH}/lapack/3.8.0/lib - +LAPACK_PATH=${LAPACK_PATH} sed -i "58s%-lblas%${LAPACK_PATH}/librefblas.a%g" ./SLmake.inc sed -i "59s%-llapack%${LAPACK_PATH}/liblapack.a%g" ./SLmake.inc make diff --git a/templates/qe/6.4/data.qe.container.opt.config b/templates/qe/6.4/data.qe.container.opt.config index 09b9dcd..4b617b1 100644 --- a/templates/qe/6.4/data.qe.container.opt.config +++ b/templates/qe/6.4/data.qe.container.opt.config @@ -35,9 +35,9 @@ export LAPACK_LIBS="-L${JARVIS_LIBS}/bisheng2/openblas/0.3.18/lib -lopenblas" [APP] app_name = QE -build_dir = /hpcrunner/q-e-qe-6.4.1/ -binary_dir = /hpcrunner/q-e-qe-6.4.1/bin/ -case_dir = /hpcrunner/workloads/QE/qe-test +build_dir = $JARVIS_ROOT/q-e-qe-6.4.1/ +binary_dir = $JARVIS_ROOT/q-e-qe-6.4.1/bin/ +case_dir = $JARVIS_ROOT/workloads/QE/qe-test [BUILD] ./configure F90=flang F77=flang MPIF90=mpifort MPIF77=mpifort CC=mpicc FCFLAGS="-O3" CFLAGS="-O3" --with-scalapack=no --enable-openmp diff --git a/templates/qe/6.4/data.qe.test.opt.config b/templates/qe/6.4/data.qe.test.opt.config index ea85cfa..131e212 100644 --- a/templates/qe/6.4/data.qe.test.opt.config +++ b/templates/qe/6.4/data.qe.test.opt.config @@ -35,9 +35,9 @@ export LAPACK_LIBS="-L${JARVIS_LIBS}/bisheng2/openblas/0.3.18/lib -lopenblas" [APP] app_name = QE -build_dir = /tmp/q-e-qe-6.4.1/ -binary_dir = /tmp/q-e-qe-6.4.1/bin/ -case_dir = /tmp/qe-test/ +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] ./configure F90=flang F77=flang MPIF90=mpifort MPIF77=mpifort CC=mpicc FCFLAGS="-O3" CFLAGS="-O3" --with-scalapack=no --enable-openmp diff --git a/templates/qe/6.5/data.qe.X86.cpu.config b/templates/qe/6.5/data.qe.X86.cpu.config index 22bf2f4..f4211de 100644 --- a/templates/qe/6.5/data.qe.X86.cpu.config +++ b/templates/qe/6.5/data.qe.X86.cpu.config @@ -1,20 +1,28 @@ [SERVER] 11.11.11.11 +[DOWNLOAD] +qe/6.5 https://github.com/QEF/q-e/archive/refs/tags/qe-6.5.tar.gz q-e-qe-6.5.tar.gz + +[DEPENDENCY] +./jarvis -install cmake/3.23.1 any +tar -xzvf ${JARVIS_DOWNLOAD}/q-e-qe-6.5.tar.gz + [ENV] #add oneapi(include icc/mpi) -source /workspace/cc/env/intel2021.4/setvars.sh +source /opt/intel/intel2021.4/setvars.sh # add cmake -module use ./modules -module add icc/cmake +module purge +module use ./software/modulefiles +module add cmake/3.23.1 export LAPACK_LIBS="$MKLROOT/lib/intel64/libmkl_intel_lp64.a $MKLROOT/lib/intel64/libmkl_core.a" export BLAS_LIBS="$MKLROOT/lib/intel64/libmkl_sequential.a $MKLROOT/lib/intel64/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group" [APP] app_name = QE -build_dir = /home/csouser/HPCRunner/q-e-qe-6.5/ -binary_dir = /home/csouser/HPCRunner/q-e-qe-6.5/bin/ -case_dir = /home/csouser/HPCRunner/qe_large/ +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_large/ [BUILD] ./configure F90=ifort F77=ifort MPIF90=mpiifort MPIF77=mpiifort CC=mpicc FCFLAGS="-O3" CFLAGS="-O3" --with-scalapack=no diff --git a/templates/qe/6.5/data.qe.arm.cpu.config b/templates/qe/6.5/data.qe.arm.cpu.config index 918aabc..7d00ef6 100644 --- a/templates/qe/6.5/data.qe.arm.cpu.config +++ b/templates/qe/6.5/data.qe.arm.cpu.config @@ -1,19 +1,33 @@ [SERVER] 11.11.11.11 +[DOWNLOAD] +qe/6.5 https://github.com/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 +module use ./software/modulefiles +module load bisheng2/2.1.0 +export CC=`which clang` +export CXX=`which clang++` +export FC=`which flang` +./jarvis -install hmpi/1.1.1 bisheng +module load hmpi1/1.1.1 +tar -xzvf ${JARVIS_DOWNLOAD}/q-e-qe-6.5.tar.gz + [ENV] -source /etc/profile -module use /opt/modulefile/ -module load gcc-9.3.1 -module load openmpi-4.1.1 -export BLAS_LIBS="-L/usr/local/kml/lib/kblas/omp -lkblas" -export LAPACK_LIBS="-L/usr/local/kml/lib/ -lklapack_full" +./jarvis -install bisheng/2.1.0 com +module purge +module use ./software/modulefiles +module load bisheng2/2.1.0 +module load hmpi1/1.1.1 [APP] app_name = QE -build_dir = /home/Jarvis3-4/HPCRunner/q-e-qe-6.5/ -binary_dir = /home/Jarvis3-4/HPCRunner/q-e-qe-6.5/bin/ -case_dir = /home/Jarvis3-4/HPCRunner/workload/QE/qe-large/ +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=gfortran F77=gfortran MPIF90=mpifort MPIF77=mpifort CC=mpicc FCFLAGS="-O3" CFLAGS="-O3" --with-scalapack=no --enable-openmp 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 bd5d524..535c98d 100644 --- a/templates/qe/6.5/data.qe.arm.cpu.opt.config +++ b/templates/qe/6.5/data.qe.arm.cpu.opt.config @@ -1,6 +1,9 @@ [SERVER] 11.11.11.11 +[DOWNLOAD] +qe/6.5 https://github.com/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 diff --git a/templates/qe/6.8/data.qe.arm.cpu.config b/templates/qe/6.8/data.qe.arm.cpu.config index 6269205..e0d76af 100644 --- a/templates/qe/6.8/data.qe.arm.cpu.config +++ b/templates/qe/6.8/data.qe.arm.cpu.config @@ -1,27 +1,31 @@ [SERVER] 11.11.11.11 +[DOWNLOAD] +qe/6.8 https://github.com/QEF/q-e/archive/refs/tags/qe-6.8.tar.gz + [DEPENDENCY] ./jarvis -install kgcc/9.3.1 com module use ./software/modulefiles -module load kgcc9 -./jarvis -install hmpi/1.1.0/gcc gcc -module load hmpi1/1.1.0 +module load kgcc9/9.3.1 +./jarvis -install hmpi/1.1.1 gcc +module load hmpi1/1.1.1 ./jarvis -install kml/1.4.0/gcc gcc +tar -xzvf $JARVIS_DOWNLOAD/qe-6.8.tar.gz [ENV] source /etc/profile module use ./software/modulefiles -module load kgcc9 -module load hmpi1/1.1.0 +module load kgcc9/9.3.1 +module load hmpi1/1.1.1 export BLAS_LIBS="-L/usr/local/kml/lib/kblas/omp -lkblas" export LAPACK_LIBS="-L/usr/local/kml/lib/ -lklapack_full" [APP] app_name = QE -build_dir = /tmp/q-e-qe-6.8/ -binary_dir = /tmp/q-e-qe-6.8/bin/ -case_dir = /tmp/qe-large/ +build_dir = $JARVIS_ROOT/q-e-qe-6.8/ +binary_dir = $JARVIS_ROOT/q-e-qe-6.8/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 @@ -32,6 +36,6 @@ make install make clean [RUN] -run = mpirun --allow-run-as-root -mca btl ^vader,tcp,openib,uct -np 128 -binary = pw.x -nk 8 -input scf.in +run = mpirun --allow-run-as-root -mca btl ^openib -np 128 +binary = pw.x -nk 8 -input test_3.in nodes = 1 \ No newline at end of file diff --git a/templates/qe/6.8/data.qe.arm.gpu.config b/templates/qe/6.8/data.qe.arm.gpu.config index af12c74..c82a4fc 100644 --- a/templates/qe/6.8/data.qe.arm.gpu.config +++ b/templates/qe/6.8/data.qe.arm.gpu.config @@ -2,7 +2,7 @@ 11.11.11.11 [DOWNLOAD] -kgcc/9.3.1 https://mirrors.huaweicloud.com/kunpeng/archive/compiler/kunpeng_gcc/gcc-9.3.1-2021.03-aarch64-linux.tar.gz +qe/6.8 https://github.com/QEF/q-e/archive/refs/tags/qe-6.8.tar.gz [DEPENDENCY] set -x @@ -15,6 +15,7 @@ export CC=`which gcc` export CXX=`which g++` export FC=`which gfortran` ./jarvis -install openblas/0.3.18 gcc +tar -xzvf $JARVIS_DOWNLOAD/qe-6.8.tar.gz -C q-e-qe-6.8-gpu --strip-component [ENV] module purge diff --git a/templates/qe/6.8/data.qe.x86.gpu.config b/templates/qe/6.8/data.qe.x86.gpu.config index 73aa0e7..c2ce9f1 100644 --- a/templates/qe/6.8/data.qe.x86.gpu.config +++ b/templates/qe/6.8/data.qe.x86.gpu.config @@ -1,6 +1,14 @@ [SERVER] 11.11.11.11 +[DOWNLOAD] +qe/6.8 https://github.com/QEF/q-e/archive/refs/tags/qe-6.8.tar.gz + +[DEPENDENCY] +set -x +set -e +tar -xzvf $JARVIS_DOWNLOAD/qe-6.8.tar.gz + [ENV] module purge module use /opt/nvidia/hpc_sdk/modulefiles/ @@ -8,9 +16,9 @@ module load nvhpc/21.9 [APP] app_name = QE -build_dir = /home/fang/HPCRunner-master/q-e-qe-6.8/ -binary_dir = /home/fang/HPCRunner-master/q-e-qe-6.8/bin/ -case_dir = /home/fang/HPCRunner-master/workloads/QE/qe-large/ +build_dir = ${JARVIS_ROOT}/q-e-qe-6.8/ +binary_dir = ${JARVIS_ROOT}/q-e-qe-6.8/bin/ +case_dir = ${JARVIS_ROOT}/workloads/QE/qe-large/ [BUILD] set -x diff --git a/templates/siesta/4.0.2/data.siesta.arm.kpgcc.cpu.config b/templates/siesta/4.0.2/data.siesta.arm.kpgcc.cpu.config index c2ccb56..240c110 100644 --- a/templates/siesta/4.0.2/data.siesta.arm.kpgcc.cpu.config +++ b/templates/siesta/4.0.2/data.siesta.arm.kpgcc.cpu.config @@ -5,6 +5,8 @@ siesta/4.0.2 https://launchpadlibrarian.net/379220821/siesta-4.0.2.tar.gz [DEPENDENCY] +set -x +set -e module purge ./jarvis -install kgcc/9.3.1 com module use ./software/modulefiles @@ -15,7 +17,11 @@ export FC=`which gfortran` ./jarvis -install hmpi/1.1.1 gcc module load hmpi1/1.1.1 ./jarvis -install openblas/0.3.18 gcc +./jarvis -install lapack/3.8.0 gcc +export LAPACK_PATH=$JARVIS_LIBS/kgcc9/lapack/3.8.0/lib/ ./jarvis -install scalapack/2.1.0 gcc +cd ${JARVIS_TMP} +tar xvf ${JARVIS_DOWNLOAD}/siesta-4.0.2.tar.gz [ENV] module use ./software/modulefiles @@ -37,8 +43,6 @@ case_dir = [BUILD] cd ${JARVIS_TMP} -rm -rf siesta-4.0.2 -tar xvf ${JARVIS_DOWNLOAD}/siesta-4.0.2.tar.gz cd siesta-4.0.2 mkdir kpgcc_hmpi_compiler cd kpgcc_hmpi_compiler -- Gitee From ed2bafbbef52d90357039cfc616455bf180c79a0 Mon Sep 17 00:00:00 2001 From: Qiyu8 Date: Tue, 5 Jul 2022 11:57:32 +0800 Subject: [PATCH 2/2] wrf config --- templates/CMAQ/5.3.1/data.CMAQ.arm_clang.cpu.config | 2 ++ templates/wrf/4.2/bisheng/data.wrf.arm.cpu.config | 10 ++++------ templates/wrf/4.2/data.wrf.arm.cpu.config | 9 +++------ 3 files changed, 9 insertions(+), 12 deletions(-) diff --git a/templates/CMAQ/5.3.1/data.CMAQ.arm_clang.cpu.config b/templates/CMAQ/5.3.1/data.CMAQ.arm_clang.cpu.config index 9b967d4..75b2494 100644 --- a/templates/CMAQ/5.3.1/data.CMAQ.arm_clang.cpu.config +++ b/templates/CMAQ/5.3.1/data.CMAQ.arm_clang.cpu.config @@ -5,6 +5,8 @@ CMAQ/5.3.1 https://codeload.github.com/USEPA/CMAQ/tar.gz/CMAQv5.3.1_19Dec2019 CMAQ-CMAQv5.3.1_19Dec2019.tar.gz [DEPENDENCY] +set -x +set -e module use ${JARVIS_ROOT}/software/modulefiles module purge ./jarvis -install bisheng2/2.1.0 com diff --git a/templates/wrf/4.2/bisheng/data.wrf.arm.cpu.config b/templates/wrf/4.2/bisheng/data.wrf.arm.cpu.config index e357ad4..6a10aea 100644 --- a/templates/wrf/4.2/bisheng/data.wrf.arm.cpu.config +++ b/templates/wrf/4.2/bisheng/data.wrf.arm.cpu.config @@ -18,7 +18,9 @@ export CC=mpicc CXX=mpicxx FC=mpifort ./jarvis -install package/pnetcdf/1.11.2 clang+mpi ./jarvis -install package/netcdf/4.7.0 clang+mpi ./jarvis -install optimized-routines/20.02/clang clang+mpi - +cd ${JARVIS_TMP} +rm -rf WRF-4.2 +tar -zxvf $JARVIS_DOWNLOAD/wrf-4.2.tar.gz [ENV] module purge @@ -39,8 +41,6 @@ case_dir = ${JARVIS_ROOT}/software/apps/bisheng2/hmpi1/wrf [BUILD] cd ${JARVIS_TMP} -rm -rf WRF-4.2 -tar -zxvf $JARVIS_DOWNLOAD/wrf-4.2.tar.gz cd WRF-4.2 export HDF5=`which h5diff` @@ -48,7 +48,6 @@ export HDF5=${HDF5%/*/*} export NETCDF=`nc-config --prefix` export PNETCDF=`pnetcdf-config --prefix` - export CPPFLAGS="-I$HDF5/include -I$PNETCDF/include -I$NETCDF/include" export LDFLAGS="-L$HDF5/lib -L$PNETCDF/lib -L$NETCDF/lib -lnetcdf -lnetcdff -lpnetcdf -lhdf5_hl -lhdf5 -lz" export WRFIO_NCD_LARGE_FILE_SUPPORT=1 @@ -103,9 +102,8 @@ sed -ri "1537s/derf/erf/g" ./phys/module_mp_SBM_polar_radar.F ./compile em_real 2>&1 | tee -a compile.log - - [CLEAN] +make clean [RUN] run = diff --git a/templates/wrf/4.2/data.wrf.arm.cpu.config b/templates/wrf/4.2/data.wrf.arm.cpu.config index 03b096e..9f628ea 100644 --- a/templates/wrf/4.2/data.wrf.arm.cpu.config +++ b/templates/wrf/4.2/data.wrf.arm.cpu.config @@ -18,7 +18,8 @@ export CC=mpicc CXX=mpicxx FC=mpifort ./jarvis -install package/pnetcdf/1.11.2 gcc+mpi ./jarvis -install package/netcdf/4.7.0 gcc+mpi ./jarvis -install optimized-routines/20.02 gcc+mpi - +cd ${JARVIS_TMP} +tar -zxvf $JARVIS_DOWNLOAD/wrf-4.2.tar.gz [ENV] module purge @@ -38,8 +39,6 @@ case_dir = ${JARVIS_ROOT}/software/apps/bisheng2/hmpi1/wrf [BUILD] cd ${JARVIS_TMP} -rm -rf WRF-4.2 -tar -zxvf $JARVIS_DOWNLOAD/wrf-4.2.tar.gz cd WRF-4.2 export HDF5=`which h5diff` @@ -47,7 +46,6 @@ export HDF5=${HDF5%/*/*} export NETCDF=`nc-config --prefix` export PNETCDF=`pnetcdf-config --prefix` - export CPPFLAGS="-I$HDF5/include -I$PNETCDF/include -I$NETCDF/include" export LDFLAGS="-L$HDF5/lib -L$PNETCDF/lib -L$NETCDF/lib -lnetcdf -lnetcdff -lpnetcdf -lhdf5_hl -lhdf5 -lz" export WRFIO_NCD_LARGE_FILE_SUPPORT=1 @@ -106,9 +104,8 @@ echo 4 | ./configure ./compile em_real 2>&1 | tee -a compile.log - - [CLEAN] +make clean [RUN] run = -- Gitee