by Haibo Wang

In March 2002, MCSR staff equipped sweetgum with the latest MPI-enabled version of GAMESS (release 02-25-2002). The following points highlight the new functionality in this release:

1. A fully general spin-orbit coupling package (1 or 2 electron operator, arbitrary spin states, any active space dimension) is included. Two options for inclusion of other spin-independent relativistic effects are implemented, namely Nakajima's RESC and Dyall's NESC schemes for elimination of small components. Multireference perturbation theory permits computation of reference function weight, and energy analysis
2. The effective fragment potential methodology is extended to permit modeling of a system joined by covalent bonding to the ab initio region. Vibrational anharmonic corrections (VSCF) may be obtained. The analytic gradient for the RESC and NESC relativistic corrections has been programmed.
3. The determinant CI step during MCSCF calculations can now exploit Abelian point group symmetry. The IEF solver for PCM calculations has been added to the original BEM solver, for more accurate PCM gradients. The energy can be computed for the solvation model of EFP explicit waters surrounded by a PCM continuum. Raman intensities can be predicted.
4. A grid-based Density Functional Theory (DFT) for energy and gradients has been implemented. Spin-orbit coupling using MultiConfigurational Quasi-Degenerate Perturbation Theory (SO-MCQDPT) version has also been included. The RESC integrals can optionally use the uncontracted primitive basis set during resolution of the identity steps.
5. The Optimal Parameter Quantum Fast Multipole Method is included for fast RHF, ROHF, and UHF Fock builds in large molecules. The multi-reference MCQDPT peturbation theory code has been enabled for parallel execution. A general determinental CI program permitting arbitrary specification of the space products has been added. A Jacobi rotation program for MCSCF orbital optimization is also included.
6. The nuclear gradient for UMP2 wavefunctions may now be computed. Determinant-based direct second order CI computation is also available.

# Execute under the "csh" shell, use no more than 2 hours CPU time,
# use 8 total processors, and no more than 32 Megawords of memory
#PBS -S /bin/csh
#PBS -l cput=2:00:00
#PBS -l ncpus=8
#PBS -l mem=32MW
# Change to your working directory, where your input file should also be
cd /ptmp/r0111/myproject
# Run gaussian, specifying 1/2 the total # processors, and the input file
gamess-mpi 4 myInput


This MPI installation is located at /usr/local/appl/bin/gamess-mpi. Please adjust the cpu time and memory for your jobs. You can learn more about the meaning of the various PBS options here. Your input file must end with a ".inp" extension; however, you should omit the extension from your input filename in your PBS script: the extension is assumed. So, as in the script above, if your input file is actually named myInput.inp, then you should refer to it simply as myInput in the PBS script, and an output file called myInput.out will be created. You might also be interested in viewing the log created when the script is run. You can do so like this:
games-mpi 4 myInput > myInput.log
Then, in addition to myInput.out being created, myInput.log will also be created, and look something like this:

----- GAMESS execution script -----
This job is running on host sweetgum at Tue Feb 25 11:20:07 CST 2003
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem Type kbytes use avail %use Mounted on
/dev/xlv/tmp xfs 1140878236 74644116 1066234120 7 /tmp
Running 2 compute processes and 2 data server processess...
----- accounting info -----
Tue Feb 25 11:20:11 CST 2003
Files used on the master node sweetgum were:
-rw-r--r-- 1 jghale mcsr 1086 Feb 25 11:20 /tmp/jghale/exam01.F05
-rw-r--r-- 1 jghale mcsr 180012 Feb 25 11:20 /tmp/jghale/exam01.F08
-rw-r--r-- 1 jghale mcsr 433752 Feb 25 11:20 /tmp/jghale/exam01.F10
-rw-r--r-- 1 jghale mcsr 12737 Feb 25 11:20 /tmp/jghale/exam01.dat
0.9u 3.8s 0:03 152% 0+0k 69+3io 64pf+0w


If you have any questions about running computational chemistry jobs at MCSR, email assist@mcsr.olemiss.edu.