用于提交计算任务的.sh文件

博士后出站报告附录

#!/bin/bash
#SBATCH --nodes=2
#SBATCH --partition=public
#SBATCH --ntasks-per-node=28
#SBATCH --time=999-00:00:00
#SBATCH --output=log

################### CALCULATION PART ####################################
date
hostname

source /cvmfs/software.csns.ihep.ac.cn/softwares/intel/oneapi/setvars.sh intel64

export  LD_LIBRARY_PATH=/cvmfs/software.csns.ihep.ac.cn/softwares/openmpi-4.1.0-oneAPI/lib:$LD_LIBRARY_PATH
    #export  LD_LIBRARY_PATH=/cvmfs/software.csns.ihep.ac.cn/softwares/gcc-9.3.0/lib64:$LD_LIBRARY_PATH
#MPIRUN=/cvmfs/software.csns.ihep.ac.cn/softwares/openmpi-4.1.0-gcc9.3/bin/mpirun
MPIRUN=/cvmfs/software.csns.ihep.ac.cn/softwares/openmpi-4.1.0-oneAPI/bin/mpirun
#QEDIR=/cvmfs/software.csns.ihep.ac.cn/softwares/qe-6.4-openmpi4.1-oneAPI/bin/
QEDIR=/cvmfs/software.csns.ihep.ac.cn/softwares/qe-6.8-openmpi4.1-oneAPI/bin/

# generate a C-source file [NBSS.c]
mcstas nbss.instr

# generate an executable with MPI support [NBSS.mpi]
mpicc -DUSE_MPI -o nbss.mpi nbss.c -lm
mpirun -np 56 ./nbss.mpi --ncount=1e10 Lam=6.267
date