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wqg1806木虫 (著名写手)
科研农民工
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[求助]
求助弹性常数并行计算脚本
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本人属于菜鸟，用这样的脚本，能算，总感觉不对，没有看到输出SUMMARY.求高人指点！ #PBS -o script.out #PBS -j oe #PBS -N akak #PBS -q batch #PBS -l nodes=1:ppn=6 #PBS -l walltime=2400:00:00 ulimit -s unlimited TMPFILE=`whoami`_mpich_gm.tmp GM_NODEFILE=/tmp/$TMPFILE cat $PBS_NODEFILE > /tmp/$TMPFILE echo Working directory is $PBS_O_WORKDIR cd $PBS_O_WORKDIR echo Runing on host `hostname` echo Starting Time is `date` echo Directory is `pwd` echo This jobs runs on the following processors: echo `cat $GM_NODEFILE` NPROCS=`wc -l < $GM_NODEFILE` echo This job has allocated $NPROCS nodes ## User Parallel Program ########### mpirun -v -machinefile $GM_NODEFILE -np $NPROCS /share/apps/vasp/vasp &> output ##User Parallel Program ########### rm -f /tmp/$TMPFILE echo Ending Time echo Ending Time is `date` #!/bin/sh for i in -0.018 -0.015 -0.012 -0.09 -0.06 -0.03 0.00 \ 0.03 0.06 0.09 0.012 0.015 0.018 do echo $i | defvector.x cp fort.3 POSCAR #### cat > INCAR < SYSTEM = Nb ENCUT = 400 ISTART = 0 ICHARG = 2 ISMEAR = 1; SIGMA = 0.2 NSW = 160; IBRION = 2 EDIFF = 1E-5 EDIFFG = -1E-2 ISIF = 2 POTIM = 0.2 PREC = Accurate LWAVE = .FALSE. LCHARG =.FALSE. ! echo "delta = $i "; vasp cp CONTCAR pos.$i cp CONTCAR POSCAR cat > INCAR < SYSTEM = Nb ENCUT = 400 ISTART = 0 ICHARG = 2 ISMEAR = -5 EDIFF = 1E-5 PREC = Accurate LWAVE = .FALSE. LCHARG =.FALSE. ! echo "delta = $i "; vasp E=‘grep "TOTEN" out.$i | tail -1 | awk ’{printf "%12.6f \n", $5 }’‘ echo $i $E >>SUMMARY done |
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