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Quantum Chemistry speed test
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INPUTFILES
baoilleach-erkale-r1013
baoilleach-nwchem-6.3
berquist
mbanck-erkale-r1013
mbanck-mpqc-2.3.1
mbanck-nwchem-6.1
mbanck-nwchem-6.3r2
mbanck-psi4-4.0beta5
.gitignore
LICENSE
README.md
get_stats_from_output.py

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!

Eric Berquist's results

Machine: AMD Opteron(tm) Processor 6172 [Magny Cours] @ 2.10 GHz running 64-bit RHEL 6

Fancy compiler or maths libraries used when compiling: Intel compilers w/ MKL (various versions)

HF

QM Package Version Time (min) Steps per step Total E HOMO LUMO
DALTON 2013.2 26.8 19 1.41 -644.675706212821 -0.35364477 0.07433447
DALTON 2015.0
GAMESS 2013-05-01 10.74 30 0.36 -644.6757056212 -0.3536 0.0744
NWChem 6.1.1 26.1 20 1.30 -644.675706608673 -0.3536105 0.07435037
ORCA 2.9.1 28.61 13 2.20 -644.675706036271 -0.353622 0.074344
ORCA 3.0.1 24.95 13 1.92 -644.675706036270 -0.353622 0.074344
ORCA 3.0.3 24.78 13 1.91 -644.675706017977 -0.353613 0.074351
Q-Chem 4.1.0.1 6.08 14 0.43 -644.675706161474 -0.354 0.074
Q-Chem 4.3.0 5.57 14 0.40 -644.6757061614 -0.354 0.074
TURBOMOLE 6.6 14.73 20 0.74 -644.67570607014 -0.35367 0.07431

B3LYP

QM Package Version Time (min) Steps per step Total E HOMO LUMO
DALTON 2013.2 123.0 20 6.15 -648.4956905852 -0.26060842 -0.06441321
DALTON 2015.0
GAMESS 2013-05-01 153.3 41 3.74 -648.4956883277 -0.2601 -0.0641
NWChem 6.1.1 66.4 27 2.46 -648.495694154848 -0.2605694 -0.06439231
ORCA 2.9.1 39.29 14 2.81 -648.495621346673 -0.260530 -0.064412
ORCA 3.0.1 33.72 13 2.59 -648.495620645754 -0.260533 -0.064445
ORCA 3.0.3 32.18 13 2.47 -648.495620579978 -0.260515 -0.064433
Q-Chem 4.1.0.1 12.51 14 0.89 -648.495723730569 -0.260 -0.064
Q-Chem 4.3.0 10.98 14 0.78 -648.4957237305999 -0.260 -0.064
TURBOMOLE 6.6 15.50 23 0.67 -648.49565883340 -0.26099 -0.06464

Machine: Intel(R) Xeon E5-1620(R) @ 3.60 GHz running 64-bit Ubuntu 13.10

Fancy compiler or maths libraries used when compiling: Intel Parallel Studio XE 2013 SP1 (Compiler v14.0.1/MKL v11.1.1)

HF

QM Package Version Time (min) Steps per step Total E HOMO LUMO
DALTON 2013.0 10.3 19 0.5 -644.675706212821 -0.35364477 0.07433447
MPQC 2.3.1, Ubuntu 28.3 28 1.0 -644.6757062224 -0.353644 0.074333
NWChem 6.3, Ubuntu 8.7 20 0.4 -644.675706609025 -0.3536110 0.07435021
ORCA 2.9.1 13 13 1.0 -644.675706036270 -0.353622 0.074344
ORCA 3.0.1 11 12 0.9 -644.675706036272 -0.353622 0.074344
Psi 4.0.0b5, Ubuntu
Q-Chem 4.1.0.1 2.6 14 0.2 -644.675706161474 -0.354 0.074

B3LYP

QM Package Version Time (min) Steps per step Total E HOMO LUMO
DALTON 2013.0 42.6 20 2.1 -648.4956905852 -0.26060842 -0.06441321
MPQC 2.3.1, Ubuntu 143.8 25 5.8 -648.4957002690 -0.260571 -0.064391
NWChem 6.3, Ubuntu 26 27 1.0 -648.495694167510 -0.2605703 -0.06439253
ORCA 2.9.1 18 14 1.3 -648.495621346649 -0.260530 -0.064412
ORCA 3.0.1 14.5 13 1.1 -648.495620645744 -0.260533 -0.064445
Psi 4.0.0b5, Ubuntu
Q-Chem 4.1.0.1 4.8 14 0.3 -648.495723730572 -0.260 -0.064

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 Package Version Time (min) Steps per step Total E HOMO LUMO
erkale r1013 810 90 9 -644.67570139 -0.353712 0.074269
NWChem 6.3 8.8 20 0.4 -644.67570661 -0.353611 0.074350

B3LYP

QM Package Version Time (min) Steps per step Total E HOMO LUMO
erkale r1013 933 58 16.1 -648.49566820 -0.260899 -0.064457
NWChem 6.3 27.6 27 1.0 -648.495694167 -0.260570 -0.064393

Michael Banck's results

Machine: Lenovo T400 (Intel(R) Core(TM)2 Duo CPU P8400 @ 2.26GHz)

Fancy compiler or maths libraries used when compiling: Debian 7 packages

HF

QM Package Version Time (min) Steps per step Total E HOMO LUMO
erkale r1013 3394 90 37.7 -644.67570139 -0.353712 0.074269
MPQC 2.3.1 64 28 2.3 -644.67570622 -0.353644 0.074333
Psi4 4.0beta5 115 16 7.2 -644.67570580 -0.353619 0.074353
NWChem 6.1 21 23 0.9 -644.67570680 -0.353608 0.074350
NWChem 6.3r2 19 20 1.0 -644.67570661 -0.353611 0.074350

B3LYP

QM Package Version Time (min) Steps per step Total E HOMO LUMO
erkale r1013 9065 58 156.3 -648.495668200 -0.260899 -0.064457
MPQC 2.3.1 387 25 15.4 -648.495700269 -0.260571 -0.064391
Psi4 4.0beta5 190 16 11.9 -648.495697810 -0.260556 -0.064363
NWChem 6.1 56 27 2.1 -648.495694155 -0.260569 -0.064392
NWChem 6.3r2 55 27 2.0 -648.495694168 -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 Package Version Time (min) Steps per step Total E HOMO LUMO

B3LYP

QM Package Version Time (min) Steps per step Total E HOMO LUMO
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