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GAMESS Performance Benchmark Set

All input structures within this benchmark were obtained from un-characterized geometry optimizations at the RHF/CCT level of theory.

Optimization settings used to obtain starting structures:

 $CONTRL SCFTYP=RHF MULT=1 ISPHER=1 $END
 $CONTRL MPLEVL=0 $END
 $CONTRL MAXIT=100 $END
 $CONTRL QMTTOL=1.0E-6 $END
 $SCF DIRSCF=.T. $END
 $BASIS GBASIS=CCT $END
 $STATPT NSTEP=1000 OPTTOL=0.0001 $END

Some inputs may have used different converges.

System name # of Basis Functions Filename
water cluster 7CH2 406 x-0406-water-clusters-7CH2-*
s66 uracil HB 592 x-0592-s66-uracil-uracil-bp-*
valium 791 x-0791-andrey-valium-*
cocaine 952 x-0952-andrey-cocaine-*
hexanitrostilbene 1044 x-1044-hexanitrostilbene-*
N,N-bis[(2S)-2-hydroxy-3-phenoxypropyl]aniline 1248 x-1248-misc-NNbis2S2-hydroxy-3-phenoxypropyl-aniline-*
cholesterol 1484 x-1484-misc-cholesterol-*
C60 1800 x-1484-misc-c60-*
d-tubocurarine 1938 x-1938-andrey-d-tubocurarine-*
valinomycin 3600 x-3600-misc-valinomycin-*

GAMESS Methods

  • RHF Energies
  • DFT Energies (PBE0 and M06-2X)
  • MP2 Energies
  • MP2 Gradients
  • RI-MP2 Energies (ACCT auxiliary basis set)
  • CCSD Energies
  • CCSD(T) Energies

GAMESS Source

The version of GAMESS used for this benchmark set is tagged and available here:

https://github.com/gms-bbg/gamess/releases/tag/v1.1-perf

  • Specific commit: f7684921b1227d8a3debd5ae7d0455c612c06489

Build Information

Architecture Compiler Version BLAS Version COMM Version Benchmark Lead
Intel Haswell Intel 18.3 Intel MKL 18.3 Intel MPI 18.3 Taylor
Intel Skylake Intel 18.3 Intel MKL 18.3 Intel MPI 18.3 Jorge
AMD EPYC GNU x [OpenBLAS,LibFLAME] x OpenMPI 3.1.2 David
Cavium ThunderX2 GNU x OpenBLAS x OpenMPI x Michael