GAMESS¶

Description¶

GAMESS (General Atomic and Molecular Electronic Structure System) is a general purpose electronic structure code for computational chemistry. Its primary focus is on ab initio quantum chemistry calculations. The software can also do DFT calculations and other semi-empirical calculations (AM1, PM3), quantum mechanics/molecular mechanics (QM/MM) calculations, and can handle solvent effects. GAMESS has several fragmentation methods that can scale to as many as 260,000 cores, so users can apply GAMESS to very large molecular species.

User guide¶

You can find the software documentation and user guide on the official GAMESS website.

Additional documents pertaining to GAMESS installation and running can be found here.

Available Versions¶

The following versions of GAMESS are currently available:

GAMESS-US/2024-R2-intel-2022a

Runtime dependencies:
- None, required libraries and dependencies are loaded automatically with the GAMESS-US/2024-R2-intel-2022a module.

You can load the GAMESS module with the following command:

module load GAMESS-US/2024-R2-intel-2022a

Benchmarking GAMESS¶

In order to better understand how GAMESS utilises the available hardware on Devana and how to get good performance we can examine the effect on benchmark performance of the choice of the number of MPI ranks per node and OpenMP threads.

The following command has been used to run the benchmarks:

   rungms-dev $benchmark.inp 22 $processes $SLURM_NTASKS # Single node
   rungms-dev-02 $benchmark.inp 22 $processes $SLURM_JOB_NUM_NODES # Cross node

where processes is the number of pairs of compute processes and data servers, selected as half of the requested MPI ranks.

For more information about these benchmark systems see the following page.

Info

Single-node benchmarks have been run on local /work/ storage native to each compute node, which is generally faster than shared storage hosting the /home/ and /scratch/ directories.

OpenMP

The current version of GAMESS-US is compiled without OpenMP support. Thus, the best performance can be achieved with the maximum number of MPI ranks, each running on a single OMP thread (export OMP_NUM_THREADS=1). The following methods are threaded in the OpenMP-threaded version of GAMESS-US:

   * HF (see INTOMP in $INTGRL)
   * DFT (see BFCTYP in $DFT)
   * RI-MP2 (see CODE=OMPRIMP2 in $MP2)
   * RI-CC (see CCERI=RI in $CCINP)

Users can contact the Devana support team via OSticket to compile an OpenMP-threaded version of GAMESS-US.

Benchmarks have been made on the following systems:

Water cluster - CCSD (406 basis functions)

Following file was used as input file for this benchmark:

??? Example "GAMESS US Input file"

$CONTRL EXETYP=RUN $END
$SYSTEM PARALL=.T. $END
$SYSTEM MWORDS=35 $END
$SYSTEM MEMDDI=2050 $END
$CONTRL SCFTYP=RHF MULT=1 ICHARG=0 ISPHER=1 $END
$CONTRL CCTYP=CCSD $END
$CONTRL RUNTYP=ENERGY $END
$CONTRL MPLEVL=0 $END
$CONTRL MAXIT=100 $END
$CONTRL SCFTOL=1.0E-6 $END
$SCF DIRSCF=.T. $END
$BASIS GBASIS=CCT $END
$STATPT NSTEP=1000 OPTTOL=0.0001 $END
$DATA
water clusters : 7H2O : CCT : OPTTOL=0.000005
C1
O           8.0  -3.0951758970   1.4244379757   0.5546440044
H           1.0  -3.1132340930   1.7058531514   1.4514871489
H           1.0  -3.2171627203   0.4833128188   0.5677551650
O           8.0   1.8527753162  -2.0605988894   0.5412044663
H           1.0   1.8458518291  -2.3994661322   1.4181963505
H           1.0   2.4340277114  -1.3056538575   0.5483267285
O           8.0  -3.0322235143  -1.4657462889   0.4468861586
H           1.0  -2.2193470014  -1.6406818026  -0.0098969892
H           1.0  -3.6821411623  -2.0316005083   0.0711846541
O           8.0   1.8818017736   2.4407567650  -0.2574576978
H           1.0   1.0230359799   2.1475794541  -0.5498033506
H           1.0   1.7626702940   3.2912262126   0.1238270481
O           8.0  -0.6219683444   1.3936014389  -1.0554643774
H           1.0  -1.4169644660   1.5651233331  -0.5689408435
H           1.0  -0.5731238259   0.4536549811  -1.1397887993
O           8.0  -0.4787282639  -1.6665647844  -0.9652905728
H           1.0  -0.3333249277  -2.1227446106  -1.7751178465
H           1.0   0.2940158154  -1.8222875454  -0.4266008700
O           8.0   3.4713890637   0.2595624564   0.5832230041
H           1.0   4.2571294158   0.3150784811   0.0698152035
H           1.0   2.9607770170   1.0351473513   0.3718614149
$END

Single-node Performance     | Cross-node Performance
:------------------------------:|:----------------------------:
![GAMESS_single_node_perf](../../img/shared/GAMESS_single_node_perf_7CH2_ccsd.png "Performance of GAMESS on a single node for water cluster benchmark") | ![GAMESS_cross_node_perf](../../img/shared/GAMESS_cross_node_perf_7CH2_ccsd.png "Performance of GAMESS on multiple nodes for water cluster benchmark")

Uracil dimer - MP2 (592 basis functions)

Following file was used as input file for this benchmark:

??? Example "GAMESS US Input file"

$CONTRL EXETYP=RUN $END
$SYSTEM PARALL=.T. $END
$SYSTEM MWORDS=20 $END
$SYSTEM MEMDDI=425 $END
$CONTRL SCFTYP=RHF MULT=1 ICHARG=0 ISPHER=1 $END
$CONTRL RUNTYP=ENERGY $END
$CONTRL MPLEVL=2 $END
$CONTRL MAXIT=100 $END
$CONTRL SCFTOL=1.0E-6 $END
$SCF DIRSCF=.T. DIIS=.T. SOSCF=.F. FDIFF=.F. $END
$BASIS GBASIS=CCT $END
$STATPT NSTEP=1000 OPTTOL=0.0001 $END
$MP2 CODE=DDI $END
$DATA
s66 : uracil-uracil-bp : CCT
C1
N           7.0  -0.7944836073   0.0905672677   0.0046743582
H           1.0   0.2075257380   0.1619793783   0.0075434119
C           6.0  -1.3360739618  -1.1709702424   0.0035065790
O           8.0  -0.6330229139  -2.1449547370   0.0068940602
C           6.0  -2.7908134227  -1.2229697897  -0.0018639168
H           1.0  -3.2686484844  -2.1776995565  -0.0032052477
C           6.0  -3.4708979523  -0.0831598034  -0.0051825813
H           1.0  -4.5421560426  -0.0526506893  -0.0091567400
N           7.0  -2.8493283081   1.1285757646  -0.0033414517
H           1.0  -3.3685689867   1.9729209686  -0.0054689401
C           6.0  -1.4832625834   1.2735906338   0.0016606533
O           8.0  -0.9620325019   2.3391355672   0.0031653892
N           7.0   4.2018660992  -1.1210396359  -0.0014091181
H           1.0   4.6360528447  -0.2262373154  -0.0026479206
C           6.0   5.0442579041  -2.2255520957  -0.0053103343
O           8.0   6.2243233553  -2.0798000489  -0.0099674047
C           6.0   4.3404602067  -3.5021690622  -0.0032483849
H           1.0   4.9155195753  -4.4019930098  -0.0057928018
C           6.0   3.0126973471  -3.5046367497   0.0017970105
H           1.0   2.4407943422  -4.4108048882   0.0034485759
N           7.0   2.2728262799  -2.3580078924   0.0052933922
H           1.0   1.2719684369  -2.3835498647   0.0079100579
C           6.0   2.8401512444  -1.1239273372   0.0037002438
O           8.0   2.1971244985  -0.1117780269   0.0066034921
$END

Single-node Performance     | Cross-node Performance
:------------------------------:|:----------------------------:
![GAMESS_single_node_perf](../../img/shared/GAMESS_single_node_perf_uracil_mp2.png "Performance of GAMESS on a single node for uracil dimer benchmark") | ![GAMESS_cross_node_perf](../../img/shared/GAMESS_cross_node_perf_uracil_mp2.png "Performance of GAMESS on multiple nodes for uracil dimer benchmark")

Cholesterol - PBE0 (1484 basis functions)

Following file was used as input file for this benchmark:

??? Example "GAMESS US Input file" $DATA misc C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H $END

GAMESS¶

Description¶

User guide¶

Available Versions¶

Benchmarking GAMESS¶

Example run script¶