slurm提交理论计算

#!/bin/bash
#SBATCH -J tadep-00006
#SBATCH -N 1
#SBATCH --ntasks-per-node=32
#SBATCH --mem=230000m
#SBATCH -p normal

#module unload mpi/hpcx/2.4.1/gcc-7.3.1
#g16
export g16root=/parastor/home/zzuscc24
export GAUSS_SCRDIR=/parastor/home/zzuscc24/g16/scratch
source /parastor/home/zzuscc24/g16/bsd/g16.profile
export GV_DIR=/parastor/home/zzuscc24/g16/gv/
export LIBPATH=/parastor/home/zzuscc24/g16/gv/lib
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/parastor/home/zzuscc24/g16/gv/lib
PATH=$PATH:/parastor/home/zzuscc24/g16/gv/
#orca
export OMPI_ALLOW_RUN_AS_ROOT=1
export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
export PATH=/parastor/home/zzuscc24/openmpi411/bin:$PATH
export LD_LIBRARY_PATH=/parastor/home/zzuscc24/openmpi411/lib:/parastor/home/zzuscc24/orca:$LD_LIBRARY_PATH
alias orca="/parastor/home/zzuscc24/orca/orca"
#xtb
export PATH=$PATH:/parastor/home/zzuscc24/xtb/bin
export XTBPATH=/parastor/home/zzuscc24/xtb/share/xtb
export OMP_NUM_THREADS=44
export MKL_NUM_THREADS=44
export OMP_STACKSIZE=15000m
ulimit -s unlimited