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w3863719

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[ÇóÖú] VASPÌá½»×÷ÒµµÄ»úÖÆ ÒÑÓÐ1È˲ÎÓë

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Vaucanson

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ÎÒÃÇѧУµÄ¸ßÐÔÄܼÆËãÖÐÐÄÊÇÓÃPBS½Å±¾Ìá½»¼ÆËãÈÎÎñ£¬ÎÒʹÓõÄÈçÏ£º
#PBS -S /bin/bash
#PBS -N vasp
#PBS -j oe
##PBS -q patch
#PBS -l nodes=1:ppn=16
#PBS -l walltime=1000:00:00
#PBS -V

cd ${PBS_O_WORKDIR}
NP=`cat $PBS_NODEFILE|wc -l`

source /public/software/mpi/openmpi1.4-intel.sh
mpirun -np $NP -machinefile $PBS_NODEFILE --mca btl self,tcp /public2/home/***/***/tools/vasp/vasp.5.2/vasp > $NP.log

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