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bjwang

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注册: 2006-05-08
专业: 凝聚态物性 II ：电子结构

[求助] wien2k运行脚本如何修改--sge（openmpi）?

官网上给的脚本例子是tcsh的Script for "sge" ，http://www.wien2k.at/reg_user/faq/sge.job 我打算用bash的。
在网上找了个bash下用在sge上的wien2k脚本，不知道需要修改哪些位置可以为己所用，有用sge的同学能否指点一下。能提供个直接可用的更好，谢谢！
#! /bin/bash
#
# Sample wien2k script for use with sge in ITP
# adopted from the tcsh version in wien2k/qsub-job0-sge
#
# $NSLOTS
#    the number of tasks to be used
# $TMPDIR/machines
#    a valid machine file to be passed to mpirun
#
# Options passed to qsub (denoted by #$) :
#
# Pass your environment to job
#$ -V
#
# Run in current working directory (in most cases a good idea)
#$ -cwd
# Rename the STDOUT und STDERR Stream to an friendly name
#$ -o job.out
#$ -e job.err

# select a queue
#$ -q dwarfs
#
# How many resources do I need (per slot)
# Lightly overcommit the memory, that it runs on 8GB machine
#$ -l h_vmem=2G,virtual_free=1800G
#
# Selected parallel environment and number of slots/processes
# mpi is needed, although we do not start a mpi job
#$ -pe mpil 6    换成#$ -pe ompi  6  ？
# define the environment, eventually not needed
export WIENROOT="/home/wien2k/wien2k"
export PATH="$WIENROOT:$PATH"
export SCRATCH="/tmp"
# Set internal parallelization code in mkl to only use
# on thread per process.
export OMP_NUM_THREADS=1

# some information
echo "Got $NSLOTS slots." >> job.out
echo "Got $NSLOTS slots." >> job.err

# read the mpi machines files (generated by the sge)
proclist=(`cat $TMPDIR/machines`)
nproc=$NSLOTS
echo $nproc nodes for this job: $proclist

rm .machines

# Convert proclist to one line per slot/k-point.
# In a single queue all nodes have equal performance.
for a in ${proclist

}; do
echo 1:$a >> .machines
done

#This line would force the mpi version
#echo 1:$proclist >> .machines

echo 'granularity:1' >>.machines
echo 'extrafine:1' >>.machines

# Run your caclulation
x lapw1 –p

[ Last edited by bjwang on 2012-5-16 at 16:10 ]

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