GAMESS

The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package.

Installed version

  • GAMESS VERSION = 30 SEPT 2017 (R2) with MKL and OpenMPI
$ module  avail gamess

Using GAMESS

By default GAMESS uses the current directory as scracth directory to store temporaries files. You can change it by exporting the GAMESS_SCR environment variable. Within SGE on can use $TMPDIR for example export GAMESS_SCR=$TMPDIR

SGE Script

gamess-sequentiel.sge
#!/bin/bash 
 
#$ -q parallel.q
#$ -N gamess-testing
#$ -pe mpi 32
 
## load gamess
module load gamess
 
## set SCRACTH DIR
export GAMESS_SCR=$TMPDIR
 
## this will use exam12.inp as input and run with $NSLOTS mpi processes.
## Result will be copied back to exam12.dat
 
rungms exam12.inp $NSLOTS

Example of input file

exam12.inp
! EXAM 12.
!   This job illustrates linear bends, for acetylene, and
!   tests the closed shell LDA density functional program.
!
!   At the input geometry,
!   the FINAL E= -76.5352334525 after 15 iterations,
!   and the RMS gradient is 0.0944557.
!
!   At the optimized geometry, 5 steps later,
!   the FINAL E= -76.5841347569, RMS gradient=0.0000007,
!   R(CC)=1.21193 and R(CH)=1.07797.
!
 $CONTRL SCFTYP=RHF DFTTYP=SVWN RUNTYP=OPTIMIZE NZVAR=5 $END
 $SYSTEM TIMLIM=3 $END
 $BASIS  GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
 $GUESS  GUESS=HUCKEL $END
!   Note, this OPTTOL is smaller than the accuracy of the
!   integration grid actually supports (see REFS.DOC)
 $STATPT OPTTOL=0.00001 $END
 $DATA
Acetylene geometry optimization in internal coordinates
Dnh      4
 
CARBON      6.0    0.0  0.0  0.70
HYDROGEN    1.0    0.0  0.0  1.78
 $END
 $ZMAT  IZMAT(1)=1,1,2,   1,1,3,   1,2,4,
                 5,1,2,4,    5,2,1,3  $END
------- XZ is 1st plane for both bends -------
 $LIBE  APTS(1)=1.0,0.0,0.0,1.0,0.0,0.0 $END

Liens