File: run_mopac7

package info (click to toggle)
mopac7 1.15-6
  • links: PTS, VCS
  • area: main
  • in suites: bullseye, buster, jessie, jessie-kfreebsd, sid, stretch
  • size: 3,748 kB
  • ctags: 5,768
  • sloc: fortran: 35,321; sh: 9,039; ansic: 417; makefile: 80
file content (29 lines) | stat: -rwxr-xr-x 518 bytes parent folder | download | duplicates (3)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
#! /bin/sh
if test ! $# -eq 1
then
	echo usage : run_mopac7 inputfile
	exit 1
fi

if test ! -f $1.dat
then
	echo error : inputfile $1.dat not found
	exit 1
fi

export FOR005=$1.dat	## input
export FOR006=$1.out	## output
export FOR009=$1.res	## restart
export FOR010=$1.den	## density matrix
export FOR011=$1.log	## logfile
export FOR012=$1.arc	## archive/summary file

echo starting mopac7 job $1
./fortran/mopac7 > $1.OUT
##./src/mopac7 > $1.OUT
echo mopac7 job $1 finished

if test -f SHUTDOWN
then
	rm SHUTDOWN
fi