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2Â¥2013-08-09 14:37:36
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wangyan10

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3Â¥2013-08-10 17:05:33
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lisuperyao

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3Â¥: Originally posted by wangyan10 at 2013-08-10 17:05:33
ÄãÌá½»×÷ÒµµÄ·þÎñÆ÷ÉÏÓа²×°PBS×÷Òµ¹ÜÀíϵͳÂð£¿ÒªÊÇûÓа²×°µÄ»°£¬Ó¦¸ÃÊDz»ÄÜÓÃ*.pbs½Å±¾Ìá½»×÷ÒµµÄ°É£¿Èç¹ûÏÓÃüÁîÐÐÌá½»Âé·³£¬ÄǾÍд¸ö¼òµ¥µÄshell½Å±¾°É£¬°ÑÐèҪÿ´ÎÌá½»×÷ÒµÖØ¸´µÄ²¿·ÖдºÃÁË£¬Ö®ºóÔÙÌá½»×÷ÒµÐÞ ...

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4Â¥2013-08-11 12:53:59
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dubo

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#!/bin/bash
#PBS -N simg-gmx-test
#PBS -l nodes=1:beta:ppn=24
#PBS -q simg_queue
#PBS -j oe

nprocs=`cat $PBS_NODEFILE | wc -l`
cd $PBS_O_WORKDIR

#========setup environment========
export GMXLIB=/public/home/simg/software/gromacs_v4/share/top

#========prepare parameters for lam mpi========
uniq $PBS_NODEFILE > lamnodes
recon -v lamnodes
lamboot -v lamnodes
rm -f lamnodes

#========runing script==========
grompp_mpi_v4  -f em.mdp -c com.gro -n index.ndx -p com.top -o em.tpr
mdrun_mpi_v4 -s em.tpr -o em.trr -x em.xtc -c b4md.gro -tableb table.xvg -tablep tablep.xvg -table table.xvg -v
grompp_mpi_v4 -f md.mdp -c b4md.gro -n index.ndx -p com.top -o md.tpr
mpirun  -np $nprocs mdrun_mpi_v4 -s md.tpr -o md.trr -x md.xtc -c aft_md.gro -tableb table.xvg -tablep tablep.xvg -table table.xvg -v > log
5Â¥2013-08-14 16:54:58
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dubo

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  • 2013-08-14 16:56:11, 825 bytes
6Â¥2013-08-14 16:56:35
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