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[交流]
求教一下下面这个gromacs脚本的含义
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求教大神帮解释一下以下脚本每一行的含义，以及如果我想提交一个作业，哪一行需要改动？如何改？还请不吝笔墨，有劳了 #PBS -N gromacs #PBS -l nodes=1:ppn=12 #PBS -j oe #PBS -l walltime=1200:00:00 cd $PBS_O_WORKDIR NP=`cat $PBS_NODEFILE | wc -l` STARTTIME=`date` STIME=`date +%s` echo job started: $STARTTIME export CURRENT_TIME=`date +"%F"` source /public1/scripts/intel.sh source /public1/scripts/openmpi-1.5.4-intel.sh /public1/soft/gromacs-intel-ompi/bin/grompp -maxwarn 20 /public1/soft/openmpi-1.5.4-intel/bin/mpirun -machinefile $PBS_NODEFILE -np $NP /public1/soft/gromacs-intel-ompi/bin/mdrun &> gromacs_${PBS_JOBID}.log echo job finished: `date` let ETIME=`date +%s`-$STIME echo Elapsed time: $ETIME |
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