From 0da36450d40307df51887056ff93c1b3bfcc8179 Mon Sep 17 00:00:00 2001 From: Qiyu8 Date: Tue, 29 Mar 2022 17:48:33 +0800 Subject: [PATCH 1/2] =?UTF-8?q?=E5=A2=9E=E5=8A=A0QE=E8=B0=83=E4=BC=98?= =?UTF-8?q?=E7=9A=84=E5=AE=B9=E5=99=A8=E7=89=88=E6=9C=AC?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- templates/qe/6.4/data.qe.container.opt.config | 57 +++++++++++++++++++ 1 file changed, 57 insertions(+) create mode 100644 templates/qe/6.4/data.qe.container.opt.config diff --git a/templates/qe/6.4/data.qe.container.opt.config b/templates/qe/6.4/data.qe.container.opt.config new file mode 100644 index 0000000..2101d70 --- /dev/null +++ b/templates/qe/6.4/data.qe.container.opt.config @@ -0,0 +1,57 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +bisheng/2.1.0 https://mirrors.huaweicloud.com/kunpeng/archive/compiler/bisheng_compiler/bisheng-compiler-2.1.0-aarch64-linux.tar.gz +hmpi/1.1.1 https://github.com/kunpengcompute/hucx/archive/refs/tags/v1.1.1-huawei.zip hucx-1.1.1-huawei.zip +hmpi/1.1.1 https://github.com/kunpengcompute/hmpi/archive/refs/tags/v1.1.1-huawei.zip hmpi-1.1.1-huawei.zip +hmpi/1.1.1 https://github.com/kunpengcompute/xucg/archive/refs/tags/v1.1.1-huawei.zip xucg-1.1.1-huawei.zip +openblas/0.3.18 https://github.com/xianyi/OpenBLAS/releases/download/v0.3.18/OpenBLAS-0.3.18.tar.gz + +[DEPENDENCY] +set -x +set -e +./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 +./jarvis -bench mpi +./jarvis -install openblas/0.3.18 bisheng + +[ENV] +source /etc/profile +module purge +module use ./software/modulefiles +module load bisheng2/2.1.0 +export CC=`which clang` +export CXX=`which clang++` +export FC=`which flang` +module load hmpi1/1.1.1 +module load openblas/0.3.18 +export BLAS_LIBS="-L${JARVIS_LIBS}/bisheng2/openblas/0.3.18/lib -lopenblas" +export LAPACK_LIBS="-L${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] +./configure F90=flang F77=flang MPIF90=mpifort MPIF77=mpifort CC=mpicc FCFLAGS="-O3" CFLAGS="-O3" --with-scalapack=no --enable-openmp +make -j 96 pwall +make install + +[CLEAN] +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 +binary = pw.x -input test_3.in +nodes = 1 \ No newline at end of file -- Gitee From 4a5cef863cc51e12545f70d8a5fc5f07b8624198 Mon Sep 17 00:00:00 2001 From: Qiyu8 Date: Wed, 30 Mar 2022 15:48:48 +0800 Subject: [PATCH 2/2] fix container path issue and add new opt container. --- container/README.md | 2 +- .../openeuler-bisheng2-hmpi1-qe-6.4-opt.def | 41 +++++++++++++++++++ container/openeuler-kgcc9-openmpi4-qe-6.4.def | 2 +- 3 files changed, 43 insertions(+), 2 deletions(-) create mode 100644 container/openeuler-bisheng2-hmpi1-qe-6.4-opt.def diff --git a/container/README.md b/container/README.md index 0f7141b..92c7734 100644 --- a/container/README.md +++ b/container/README.md @@ -71,7 +71,7 @@ cp ./templates/qe/6.4/data.qe.container.config ./ ``` cd container -mpirun --allow-run-as-root -x OMP_NUM_THREADS=1 -np 96 singularity exec openeuler-kgcc9-openmpi4-qe-6.4.sif /hpcrunner/q-e-qe-6.4.1/bin pw.x -input /hpcrunner/workloads/QE/qe-test/test_3.in +mpirun --allow-run-as-root -x OMP_NUM_THREADS=1 -np 96 singularity exec openeuler-kgcc9-openmpi4-qe-6.4.sif /hpcrunner/q-e-qe-6.4.1/bin/pw.x -input /hpcrunner/workloads/QE/qe-test/test_3.in ``` ### 欢迎贡献更多的HPC容器！ diff --git a/container/openeuler-bisheng2-hmpi1-qe-6.4-opt.def b/container/openeuler-bisheng2-hmpi1-qe-6.4-opt.def new file mode 100644 index 0000000..fea007d --- /dev/null +++ b/container/openeuler-bisheng2-hmpi1-qe-6.4-opt.def @@ -0,0 +1,41 @@ +BootStrap: docker +From: openeuler/openeuler + +%environment + source /etc/profile || true + cd /hpcrunner + source env.sh + +%post + # Install the necessary development environment + yum install -y environment-modules git dmidecode pciutils wget vim + # Install base gcc + yum install -y gcc gcc-c++ gcc-gfortran glibc-devel make libgfortran + # install network package + yum install -y flex tcsh tcl lsof tk bc + source /etc/profile || true + git config --global http.sslVerify false + git clone https://gitee.com/openeuler/hpcrunner + cd hpcrunner + source ./init.sh + ./jarvis -i + cp ./templates/qe/6.4/data.qe.container.opt.config . + wget --no-check-certificate https://github.com/QEF/q-e/archive/refs/tags/qe-6.4.1.tar.gz + tar -xzvf qe-6.4.1.tar.gz + # Modify the case path + sed -i 's/pseudopotentials\.d/\/hpcrunner\/workloads\/QE\/qe-test\/pseudopotentials\.d/g' ./workloads/QE/qe-test/test_3.in + # Switch config + ./jarvis -use data.qe.container.opt.config + # download dependency + ./jarvis -d + # install dependency + ./jarvis -dp + # build hpc + ./jarvis -b + # run hpc + ./jarvis -r + # clean tmp directory + rm -rf downloads tmp + +%labels + Author fang \ No newline at end of file diff --git a/container/openeuler-kgcc9-openmpi4-qe-6.4.def b/container/openeuler-kgcc9-openmpi4-qe-6.4.def index b17dd62..9a57c76 100644 --- a/container/openeuler-kgcc9-openmpi4-qe-6.4.def +++ b/container/openeuler-kgcc9-openmpi4-qe-6.4.def @@ -12,7 +12,7 @@ From: openeuler/openeuler # Install base gcc yum install -y gcc gcc-c++ gcc-gfortran glibc-devel make libgfortran # install network package - yum install tcsh tcl lsof tk -y + yum install -y tcsh tcl lsof tk bc source /etc/profile || true git config --global http.sslVerify false git clone https://gitee.com/openeuler/hpcrunner -- Gitee