Chimie Théorique » Opt'n Path

#!/bin/bash

######################################

#

# you might have to change the following variables

#

######################################

#

# Name of the input file

#

Job=SN2_zmat

#

# Where is Path.exe ??

#

PathExe=../../../src/Path.exe

#

### Gaussian Stuff

# Change the path for g09root !!!

export g09root=/home/pfleura2/Programs/G09

export  GAUSS_SCRDIR=/tmp

source $g09root/g09/bsd/g09.profile

export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/lib/

#

# Some libraries...

#

export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/fc/9.1.037/lib/:/opt/intel/cc/9.1.045/lib:/usr/lib:/opt/intel/mkl/8.1/lib/32

export PATH=/opt/intel/fc/9.1.037/bin/:/opt/intel/cc/9.1.045/bin/:$PATH:$HOME/bin:/usr/local/mpich-intel9/bin

export LD_RUN_PATH=$LD_RUN_PATH:/opt/intel/fc/9.1.037/lib/:/opt/intel/cc/9.1.045/lib

export MANPATH=$MANPATH:/opt/intel/fc/9.1.037/man/:/opt/intel/cc/9.1.045/man

export LANG=C

#

#Usually nothing has to be changed after this line

#

#################################################

###############################

#

# We launch PATH

#

###############################

ln -fs ${PathExe} .

./Path.exe ${Job}.path > ${Job}.out 2> ${Job}.err