GAMESS (General Atomic and Molecular Electronic Structure System) is a general purpose ab initio electronic structure package that is capable of computing energies, geometries, vibrational frequencies, transition states, excited states, and a variety of one-electron properties based on various uncorrelated and correlated wavefunctions.
GAMESS is available to all CSRSRC users on the following machines:
| HOST | MODEL | LOCATION |
| hp2 | HP J282 9000/780 | /hp2b/gamess.USA/gamess/. |
The current version that is supported at CSRSRC is GAMESS
"6 May 1998".
This version of GAMESS is described in: M.W.Schmidt, K.K.Baldridge,
J.A.Boatz, S.T.Elbert, M.S.Gordon, J.H.Jensen, S.Koseki, N.Matsunaga,
K.A.Nguyen, S.J.Su, T.L.Windus, M.Dupuis, J.A.Montgomery
J.Comput.Chem. 14, 1347-1363 (1993).
The GAMESS documents are available as ASCII files (*.DOC) in the directory "/hp2b/gamess.USA/gamess".
The following script is suggested to execute GAMESS in background mode.
#!/bin/csh
#
# C-shell script to execute a GAMESS job.
#
# The script is executed by any user by typing
# gms JOB &
# where JOB is the name of the 'JOB.inp' file to be executed.
# The results will be found in JOB.log.
#
# Set the scratch directory SCR where large temporary files can reside
set SCR=/hp2b/big/$LOGNAME/scratch
rm -f $SCR/*
#
# Set the directory BIN where the executable file resides
set os=`uname`
if ($os == HP-UX) set BIN=/hp2b/gamess.USA/gamess
if ($os == AIX) set BIN=
if ($os == Linux) set BIN=
if ($os == IRIX) set BIN=
if ($os == SunOS) set BIN=/sn04b/gamess.USA/gamess
#
# Set the version number used when GAMESS was linked
set VERNO=00
#
# ---- and now the script begins...
#
set JOB=$1
#
echo ----- GAMESS execution script -----
echo This job is running on host `hostname` at `date`
echo Available scratch disk space at beginning of the job is
df -k $SCR
set echo
# Grab a copy of the input file.
cp $JOB.inp $SCR/$JOB.F05
# file assignments.
# ASCII output files IRCDATA and PUNCH should be written by NFS to
# your file server's disk, if applicable.
# Other files are binary, and should be stored on the local disk of
# the machine running the job for best I/O rates, and all these
# should be deleted at the conclusion of the job.
#
setenv INPUT $SCR/$JOB.F05
setenv IRCDATA $SCR/$JOB.irc
setenv PUNCH ./$JOB.dat
setenv AOINTS $SCR/$JOB.F08
setenv MOINTS $SCR/$JOB.F09
setenv DICTNRY $SCR/$JOB.F10
setenv DRTFILE $SCR/$JOB.F11
setenv CIVECTR $SCR/$JOB.F12
setenv NTNFMLA $SCR/$JOB.F13
setenv CIINTS $SCR/$JOB.F14
setenv WORK15 $SCR/$JOB.F15
setenv WORK16 $SCR/$JOB.F16
setenv CSFSAVE $SCR/$JOB.F17
setenv FOCKDER $SCR/$JOB.F18
setenv DASORT $SCR/$JOB.F20
setenv JKFILE $SCR/$JOB.F23
setenv ORDINT $SCR/$JOB.F24
setenv EFPIND $SCR/$JOB.F25
setenv PCMDATA $SCR/$JOB.F26
setenv PCMINTS $SCR/$JOB.F27
setenv DAFL30 $SCR/$JOB.F30
setenv MCQD50 $SCR/$JOB.F50
setenv MCQD51 $SCR/$JOB.F51
setenv MCQD52 $SCR/$JOB.F52
setenv MCQD53 $SCR/$JOB.F53
setenv MCQD54 $SCR/$JOB.F54
setenv MCQD55 $SCR/$JOB.F55
setenv MCQD56 $SCR/$JOB.F56
setenv MCQD57 $SCR/$JOB.F57
setenv MCQD58 $SCR/$JOB.F58
setenv MCQD59 $SCR/$JOB.F59
setenv MCQD60 $SCR/$JOB.F60
setenv MCQD61 $SCR/$JOB.F61
setenv MCQD62 $SCR/$JOB.F62
setenv MCQD63 $SCR/$JOB.F63
setenv MCQD64 $SCR/$JOB.F64
# now execute GAMESS.
set echo
$BIN/gamess.$VERNO.x $JOB >& $JOB.log
unset echo
echo ----- accounting info -----
date
ls -lF $SCR/$JOB.*
rm -f $SCR/$JOB.F*
# rm -f $SCR/$JOB.dat
rm -f $SCR/$JOB.irc
time
exit
If you have problems accessing GAMESS at CSRSRC, please contact Chemistry Support.
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