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Quantum Chemistry speed test

License: BSD 2-Clause "Simplified" License

DIGITAL Command Language 14.73% Shell 62.97% Python 22.30%

qmspeedtest's Introduction

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 PackageVersion Time (min) Steps per step Total E HOMO LUMO
DALTON2013.2 26.8 19 1.41 -644.675706212821 -0.35364477 0.07433447
DALTON2015.0
GAMESS2013-05-01 10.74 30 0.36 -644.6757056212 -0.3536 0.0744
NWChem6.1.1 26.1 20 1.30 -644.675706608673 -0.3536105 0.07435037
ORCA2.9.1 28.61 13 2.20 -644.675706036271 -0.353622 0.074344
ORCA3.0.1 24.95 13 1.92 -644.675706036270 -0.353622 0.074344
ORCA3.0.3 24.78 13 1.91 -644.675706017977 -0.353613 0.074351
Q-Chem4.1.0.1 6.08 14 0.43 -644.675706161474 -0.354 0.074
Q-Chem4.3.0 5.57 14 0.40 -644.6757061614 -0.354 0.074
TURBOMOLE6.6 14.73 20 0.74 -644.67570607014 -0.35367 0.07431

B3LYP

QM PackageVersion Time (min) Steps per step Total E HOMO LUMO
DALTON2013.2 123.0 20 6.15 -648.4956905852 -0.26060842 -0.06441321
DALTON2015.0
GAMESS2013-05-01 153.3 41 3.74 -648.4956883277 -0.2601 -0.0641
NWChem6.1.1 66.4 27 2.46 -648.495694154848 -0.2605694 -0.06439231
ORCA2.9.1 39.29 14 2.81 -648.495621346673 -0.260530 -0.064412
ORCA3.0.1 33.72 13 2.59 -648.495620645754 -0.260533 -0.064445
ORCA3.0.3 32.18 13 2.47 -648.495620579978 -0.260515 -0.064433
Q-Chem4.1.0.1 12.51 14 0.89 -648.495723730569 -0.260 -0.064
Q-Chem4.3.0 10.98 14 0.78 -648.4957237305999 -0.260 -0.064
TURBOMOLE6.6 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 PackageVersion Time (min) Steps per step Total E HOMO LUMO
DALTON2013.0 10.3 19 0.5 -644.675706212821 -0.35364477 0.07433447
MPQC2.3.1, Ubuntu 28.3 28 1.0 -644.6757062224 -0.353644 0.074333
NWChem6.3, Ubuntu 8.7 20 0.4 -644.675706609025 -0.3536110 0.07435021
ORCA2.9.1 13 13 1.0 -644.675706036270 -0.353622 0.074344
ORCA3.0.1 11 12 0.9 -644.675706036272 -0.353622 0.074344
Q-Chem4.1.0.1 2.6 14 0.2 -644.675706161474 -0.354 0.074

B3LYP

QM PackageVersion Time (min) Steps per step Total E HOMO LUMO
DALTON2013.0 42.6 20 2.1 -648.4956905852 -0.26060842 -0.06441321
MPQC2.3.1, Ubuntu 143.8 25 5.8 -648.4957002690 -0.260571 -0.064391
NWChem6.3, Ubuntu 26 27 1.0 -648.495694167510 -0.2605703 -0.06439253
ORCA2.9.1 18 14 1.3 -648.495621346649 -0.260530 -0.064412
ORCA3.0.1 14.5 13 1.1 -648.495620645744 -0.260533 -0.064445
Q-Chem4.1.0.1 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 PackageVersion Time (min)Stepsper step Total EHOMOLUMO
erkaler1013810 909 -644.67570139 -0.353712 0.074269
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
NWChem6.327.6 271.0 -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 PackageVersion Time (min)Stepsper step Total EHOMOLUMO
erkaler10133394 9037.7 -644.67570139 -0.353712 0.074269
MPQC2.3.164 282.3 -644.67570622 -0.353644 0.074333
PSI44.0beta5115 167.2 -644.67570580 -0.353619 0.074353
NWChem6.121 230.9 -644.67570680 -0.353608 0.074350
NWChem6.3r219 201.0 -644.67570661 -0.353611 0.074350

B3LYP

QM PackageVersion Time (min)Stepsper step Total EHOMOLUMO
erkaler10139065 58156.3 -648.495668200 -0.260899 -0.064457
MPQC2.3.1387 2515.4 -648.495700269 -0.260571 -0.064391
PSI44.0beta5190 1611.9 -648.495697810 -0.260556 -0.064363
NWChem6.156 272.1 -648.495694155 -0.260569 -0.064392
NWChem6.3r255 272.0 -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 PackageVersion Time (min)Stepsper step Total EHOMOLUMO

B3LYP

QM PackageVersion Time (min)Stepsper step Total EHOMOLUMO

qmspeedtest's People

Contributors

baoilleach avatar berquist avatar mbanck-ntap avatar

Watchers

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