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jiguogeng

银虫 (小有名气)

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帖子: 78
在线: 100.9小时
虫号: 1056113
注册: 2010-07-12
性别: GG
专业: 理论和计算化学

[交流] 求助：我的dmol计算脚本，只能进行结构优化，不能进行态密度和能带结构等性质计算。

具体的脚本如下：
#PBS -N 1020110a
#PBS -l nodes=4:ppn=18
#PBS -j oe
#PBS -l walltime=1000:00:00
##export MPI_ROOT=/opt/soft/hpmpi
##export PATH=$PATH:/opt/soft/hpmpi/bin
##export DMOL_TMP=~/scratch
##export TMPDIR=$DMOL_TMP
export MS_INSTALL_ROOT=/public/software/accelrys/Accelrys/MaterialsStudio7.0
export DMOL3_DATA=$MS_INSTALL_ROOT/share/Resources/Quantum/DMol3
export Castep_DATA=$MS_INSTALL_ROOT/share/Resources/Quantum/Castep
export LD_LIBRARY_PATH=/public/software/accelrys/Accelrys/LicensePack/linux/lib:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$MS_INSTALL_ROOT/lib:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$MS_INSTALL_ROOT/lib/32:$LD_LIBRARY_PATH
export PATH=/public/software/accelrys/Accelrys/MaterialsStudio7.0/bin:$PATH
export PATH=$PATH:$MS_INSTALL_ROOT/etc/CASTEP/bin
export PATH=$PATH:$MS_INSTALL_ROOT/etc/DMol3/bin
source /public/software/accelrys/Accelrys/LicensePack/etc/lp_profile

cd $PBS_O_WORKDIR
echo $PBS_O_WORKDIR  |tee ./History.log
echo my job id is $PBS_JOBID | tee  -a  ./History.log
echo run nodes is following: | tee -a History.log
cat $PBS_NODEFILE | tee  -a History.log
echo begin time is `date` | tee -a  History.log
###EXEC=/public/software/accelrys/Accelrys/MaterialsStudio7.0/etc/DMol3/bin/RunDMol3.sh
EXEC=/public/software/accelrys/Accelrys/MaterialsStudio7.0/bin/dmol3.exe

Inputfile=1020110a

NP=`cat $PBS_NODEFILE | wc -l`
##cat $PBS_NODEFILE > /tmp/nodefile.$$
/public/software/accelrys/Accelrys/MaterialsStudio7.0/bin/mpiexec.hydra -f $PBS_NODEFILE  -machinefile $PBS_NODEFILE -np $NP $EXEC $Inputfile 2>&1 | tee -a History.log
echo end time is `date` | tee -a History.log
##rm -f /tmp/nodefile.$$

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