【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与,应助指数 +1
xiaoxuan1111: 金币+10, ★★★很有帮助, 非常感谢,还是有点问题 2015-08-07 22:04:59
xiaoxuan1111: 金币+40, ★★★很有帮助, 非常感谢,搞了一上午,问题解决了 2015-08-08 12:36:29
#!/bin/bash
#PBS -N test1
#PBS -r n
#PBS -j oe
#PBS -l walltime=72:00:00
#PBS -l nodes=4:ppn=8
#PBS -q normal
project_name=CO_1 # change name here!!!
EXE=castepexe.exe
##########################################################
# The following should be no need to
# change any of these settings for normal use.
##########################################################
# go to work dir
cd $PBS_O_WORKDIR
# setup mpd env (Of course use some other secret word than "dfadfs"
if [ ! -f ~/.mpd.conf ]; then
/bin/echo "secretword=dfadfs" >> ~/.mpd.conf
/bin/chmod 600 ~/.mpd.conf
fi
# setup Nums of Processor
NP=`cat $PBS_NODEFILE|wc -l`
echo "Numbers of Processors: $NP"
echo "---------------------------"
echo `date`
cat $PBS_NODEFILE | uniq
# setup mpi env (em64t)
#export OMP_NUM_THREADS=1
#export P4_GLOBMEMSIZE=1073741824
export I_MPI_PIN_DOMAIN=auto
export MPD_CON_EXT=$PBS_JOBID
# setup accelrys env
source /data/apps/accelrys/ms60.sh
mpirun -r ssh -genv I_MPI_FABRICS shm:dapl -n $NP $MS_INSTALL_ROOT/bin/$EXE $project_name
rm -f *.pid
echo `date` >> $HOME/finish
echo `pwd` >> $HOME/finish
exit 0
其中ms60.sh内容是
#!/bin/bash
# Parallel Environment Setting for Materials Studio 6.0
export MS_INSTALL_ROOT=/data/apps/accelrys/MaterialsStudio6.0
export MSI_LIC_PACK_DIR=/data/apps/accelrys/LicensePack
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$MSI_LIC_PACK_DIR/linux/lib:$MS_INSTALL_ROOT/lib
export PATH=$PATH:$MS_INSTALL_ROOT/etc/CASTEP/bin/:$MS_INSTALL_ROOT/etc/DMol3/bin/::$MS_INSTALL_ROOT/etc/GULP/bin
export Castep_DATA=$MS_INSTALL_ROOT/share/Resources/Quantum/Castep
export Castep_TMP=/tmp
export DMOL3_DATA=$MS_INSTALL_ROOT/share/Resources/Quantum/DMol3
export DMOL_TMP=/tmp
export TMPDIR=$Castep_TMP
. $MSI_LIC_PACK_DIR/etc/lp_profile
eval `$MS_INSTALL_ROOT/share/license/data/lic_setup.sh $MS_INSTALL_ROOT -s sh`
注,我们的计算节点是通过IB网通信的,如果不是则直接mpirun -np $NP
你可以直接source /home/lgx2015/Accelrys/MaterialsStudio7.0/etc/CASTEP/etc/lp_profile
mpirun /home/lgx2015/Accelrys/MaterialsStudio7.0/etc/CASTEP/bin/castepexe.exe Cs2NaYF6 试试 |