||
在SK1000使用pbs脚本进行Coarse-fine-accurate三个层次优化计算。
准备vasp.pbs脚本:
#!/bin/bash #PBS -l nodes=1:ppn=40 #PBS -j oe #PBS -V #PBS -l walltime=01:00:00 #PBS -N Cr2B2H2 ### Set intel environment### source /opt/intel/compilers_and_libraries_2018/linux/bin/compilervars.sh intel64 source /opt/intel/mkl/bin/mklvars.sh intel64 source /opt/intel/impi/2018.1.163/bin64/mpivars.sh cd $PBS_O_WORKDIR EXEC=/opt/software/vasp.5.4.4/bin-optcell/vasp_std NP=`cat $PBS_NODEFILE | wc -l` NN=`cat $PBS_NODEFILE | sort | uniq | tee /tmp/nodes.$$ | wc -l` cat $PBS_NODEFILE > /tmp/nodefile.$$ # Calculation sequence cd $PBS_O_WORKDIR for(( i=1; i<=3; i++ )); do cp INCAR_$i INCAR cp CONTCAR POSCAR mpirun -genv I_MPI_FABRICS=shm:ofa -machinefile /tmp/nodefile.$$ -n $NP $EXEC done # Remove tmperary files rm -rf /tmp/nodefile.$$ rm -rf /tmp/nodes.$$
运行脚本:
qsub vasp.pbs
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