Quantum Chemistry speed test
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Firefly
GamessUS
erkale
mpqc
nwchem
psi4
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README.md

README.md

Quantum Chemistry Speed Test

The rules: Calculations must only use a single CPU. The B3LYP used should be that used by default by Gaussian and NWChem (namely the VWN3 not VWN5). And please, no Gaussian input files or results.

Various people have submitted results:

Please fork the original repo and submit your own!

Pedro Silva's results

Machine: Intel(R) Core2 Quad Q8300@2.5 GHz with 3.9 GB memory with Ubuntu 10.04

Fancy compiler or maths libraries used when compiling: Gamess US was built using ATLAS math library. Q-Chem inputs were takien from Michael Banck

HF

QM PackageTime (min)Stepsper step Total EHOMOLUMO
Gamess(US) 9.230 0.31 -644.6757056212
Firefly 11.5 23 0.5 -644.6757047981
Q-Chem 4.0 4.96 14 0.35 -644.675706161

B3LYP

Default grids are different in each program:

  • Gamess (US) uses a Lebedev grid with 96 radial points per atom and 302 angular points per radial shell
  • Firefly uses a pruned Lebedev grid with 63 radial points per atom and 302 angular points per radial shell
  • Q-Chem uses the "standard grid-1" , which is a pruned version of a Lebedev grid with 50 radial points per atom and 194 angular points per radial shell.
QM PackageTime (min)Stepsper step Total EHOMOLUMO
Gamess (US) default grid 142.241 3.47 -648.4956883277
Gamess (US) with Firefly grid 102.741 2.5 -648.4956642
Gamess (US) with SG-1 grid 24.740 0.62 -648.4956642
QM PackageTime (min)Stepsper step Total EHOMOLUMO
Firefly with Gamess(US) grid 33.7 26 1.3 -648.4956790
Firefly default grid 22.2 25 0.89 -648.4956786524
Firefly with SG-1 grid 19.6 23 0.85 -648.4957054791
QM PackageTime (min)Stepsper step Total EHOMOLUMO
Q-Chem 4.0 with Gamess (US) grid 32.5 14 2.32 -648.495693316716
Q-Chem 4.0 with Firefly grid 23.25 14 1.66 -648.495693748
Q-Chem 4.0 default grid 9.30 14 0.66 -648.495723731