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