Quantum Chemistry speed test
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INPUTFILES
baoilleach-erkale-r1013
baoilleach-firefly-8.0.1
baoilleach-nwchem-6.3
LICENSE
README.md

README.md

Quantum Chemistry Speed Test

The rules: Calculations must only use a single core. 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!

Baoilleach's results

Machine: Intel(R) Core(TM) i7-2600 CPU @ 3.40GHz running 64-bit Centos 6.3

Fancy compiler or maths libraries used when compiling: None (system gcc, blas, lapack)

HF

QM PackageVersion Time (min)Stepsper step Total EHOMOLUMO
erkaler1013810 909 -644.67570139 -0.353712 0.074269
Firefly8.0.16.2 240.3 -644.67570480 -0.3536 0.0744
NWChem6.38.8 200.4 -644.67570661 -0.353611 0.074350

B3LYP

QM PackageVersion Time (min)Stepsper step Total EHOMOLUMO
erkaler1013933 5816.1 -648.49566820 -0.260899 -0.064457
Firefly8.0.110.7 260.4 -648.49567865 -0.2604 -0.0642
NWChem6.327.6 271.0 -648.495694167 -0.260570 -0.064393

MY NAME HERE's results

Machine: Description of one CPU and the OS

Fancy compiler or maths libraries used when compiling: Intel compiler? MKL?

HF

QM PackageVersion Time (min)Stepsper step Total EHOMOLUMO

B3LYP

QM PackageVersion Time (min)Stepsper step Total EHOMOLUMO