该用户从未签到
新手上路
- 积分
- 35
- 极客币
- 99
- 主题
- 26
- 帖子
- 39
- 注册时间
- 2018-10-19
- 在线时间
- 2 小时
- 性别
- 保密
|
发表于 2018-11-27 09:53:56
|
显示全部楼层
我建议你不要把amber用的参数通过args传到脚本里,而是直接写到脚本里,这样就可以顺序执行。以下是个我的例子,建议你参考。但是还是要和HPC管理员联系,他们应该给出具体建议。
#!/bin/bash
#
#PBS -l nodes=2:ppn=8
#PBS -l walltime=500:00:00
#PBS -j oe
#PBS -o stdout
#PBS -e stderr
#PBS -V
#PBS -q default
source /public/software/intel/Compiler/11.1/059/bin/intel64/ifortvars_intel64.sh
source /public/software/intel/mkl/bin/intel64/mklvars_intel64.sh
source /public/software/intel/mpi/intel64/bin/mpivars.sh
# go to work dir
cd $PBS_O_WORKDIR
# The program we want to execute (modify to suit your setup)
EXEC=/public/home/*****/amber10/exe/sander.MPI
# 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
##########################################################
# The following should be no need to
# change any of these settings for normal use.
##########################################################
# Intel MPI Home
MPI_HOME=/public/software/intel/mpi/intel64/bin
# setup Nums of Processor
NP=`cat $PBS_NODEFILE|wc -l`
echo "Numbers of ProcessorsNP"
echo "---------------------------"
# Number of MPD
N_MPD=`cat $PBS_NODEFILE|uniq|wc -l`
echo "started mpd Number: $N_MPD"
echo "---------------------------"
# setup mpi env (em64t)
$MPI_HOME/mpdboot -r ssh -n $N_MPD -f $PBS_NODEFILE
# running program
$MPI_HOME/mpiexec -genv I_MPI_DEBUG 3 -genv I_MPI_DEVICE ssm -n $NP $EXEC -O -i
min1.in -o min1.out -inf min1.inf -c *.crd -r *.min1 -p *.top
$MPI_HOME/mpiexec -genv I_MPI_DEBUG 3 -genv I_MPI_DEVICE ssm -n $NP $EXEC -O -i
min2.in -o min2.out -inf min2.inf -c *.crd -r *.min2 -p *.top
# clean
$MPI_HOME/mpdallexit |
|