Chimie Théorique » Opt'n Path

#!/bin/bash

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

#

# you might have to change the following variables

#

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

#

# Name of the input file

#

Job=HCN_RM1

#

# Where is Path.exe ??

#

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

#

### MOPAC Stuff

# In fact, this is useless as they are defined again in the mopac script

cat << EOF > ./mopac

#!/bin/bash

set -x

## You might have to change MOPAC_ROOT and/or MOPAC_LICENSE

export MOPAC_ROOT=~/Programs/MOPAC2009

export MOPAC_LICENSE=\${MOPAC_ROOT}

export mopac=\${MOPAC_ROOT}/MOPAC2009.exe

echo "Running \${mopac} \$1"

\${mopac} \$1

Out=\`basename \$1 .mop\`.out

EOF

chmod u+x ./mopac

#

# Some libraries... that might need to be adapted to your system

#

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

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