vimtex / qmspeedtest

Quantum Chemistry speed test

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:

• Eric Berquist
• Karol Langner
• Michael Banck
• Noel O'Boyle
• Pedro Silva

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
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
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