centos7 yum安装quantum-espresso-openmpi 6.5

  HPC

qe-test.png

安装

yum install -y epel-release
yum install -y quantum-espresso-openmpi

会自动安装quantum-espresso-openmpi-6.5-1.el7-x86_64

环境变量

/etc/profile文件里加入以下内容:

###openmpi
export OMPI_ALLOW_RUN_AS_ROOT=1
export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
export PATH=$PATH:/usr/lib64/openmpi/bin/

刷新下source /etc/profile

测试

QE的文件被安装到了/usr/lib64/openmpi/bin/目录下,可执行文件都带着_openmpi后缀
单线程:

export OMP_NUM_THREADS=1
pw.x_openmpi < pwscf.in |tee pwscf.out

多线程:

export OMP_NUM_THREADS=8
pw.x_openmpi < pwscf.in |tee pwscf.out

如果OMP_NUM_THREADS变量没传,默认全核跑。

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