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Benchmarks mit Quantenchemieprogrammen
 

Benchmarks mit GAUSSIAN 98, Rel.A7 (Original-Binaries von Gaussian Inc.)

Vergleich diverser Systeme (IBM RS/6000, SGI Origin2000, INTEL IA-32, AMD Athlon)

 

Es wurden reine CPU-Zeiten verglichen, die von Gaussian immer im Job-Abspann angegeben werden (Format hh:mm:ss).

Aufgabe Mem INTEL
P-II
350		 INTEL
P-II
450		 INTEL
P-III
500		 INTEL
P-4
2200		 INTEL
Xeon 2800		 AMD
Athlon
550		 AMD
Athlon
700		 AMD
Athlon
850		 AMD
Athlon
1330		 AMD
Athlon
1400		 RS6000
370		 RS6000
F50		 RS6000
39H		 RS6000
591		 RS6000
397		 Origin
2000
64 MB 512 MB 128 MB 2 GB 2 GB 512 MB 512 MB 512 MB 1,5 GB 512 MB 128 MB 1 GB 512 MB 512 MB 512 MB 15,5 GB
bench1:
RHF OPT		 16 MB 03:44:58 03:00:17 02:41:13 00:35:57 00:29:44 02:24:05 02:06:26 01:51:54 01:21:24 01:17:19 09:13:05 04:57:37 04:16:26 03:02:35 01:50:02 02:47:22
bench2:
RHF FREQ		 16 MB 00:38:14 00:31:09 00:28:27 00:06:20 00:05:20 00:24:12 00:21:16 00:18:33 00:13:39 00:12:54 01:33:46 00:46:00 00:42:07 00:30:21 00:18:17 00:29:03
bench3:
MP2 OPT		 16 MB 05:09:16 03:34:59 03:43:00 00:43:45 00:35:20 02:46:38 02:27:29 02:13:30 01:45:11 01:29:40 11:06:25 05:25:45 04:59:58 03:40:29 02:12:32 03:29:06
bench4:
MP2 FREQ		 36 MB 06:06:14 03:05:53 03:51:11 00:48:38 00:29:43 02:16:35 01:59:04 01:47:57 01:32:00 01:08:57 08:30:39 03:29:04 03:36:10 02:49:27 01:37:48 03:23:33
bench5:
QCISD(T)		 32 MB 06:24:04 01:57:53 03:52:27 00:33:51 00:24:17 01:33:29 01:29:43 01:25:39 01:12:15 00:53:08 04:52:41 02:01:04 02:16:07 01:49:33 01:02:21 02:09:45
bench6:
CASSCF		 32 MB 01:00:11 00:47:20 00:44:18 00:11:50 00:09:38 00:37:40 00:35:52 00:31:01 00:24:05 00:21:43 03:19:05 00:57:23 01:41:43 01:22:00 00:58:51 00:53:42
bench7:
CIS		 32 MB 00:54:57 00:43:06 00:39:31 00:08:37 00:07:07 00:33:23 00:27:55 00:24:59 00:18:06 00:16:43 02:25:58 01:00:26 01:07:25 00:50:27 00:29:26 00:45:06
bench8:
TD-DFT		 16 MB 00:33:52 00:18:42 00:17:22 00:05:18 00:03:24 00:13:51 00:12:23 00:10:55 00:07:46 00:06:55 00:51:23 00:17:28 00:25:07 00:21:17 00:10:52 00:15:53

 
 

AKTUELLES

 

KONTAKT

Dr. Matthias Mann

Walther-Hempel-Bau
Mommsenstr. 4
Raum 210

Tel.: +49 351 463-34286
Fax: +49 351 463-37224
Mobil: +49 351 463-42746
E-Mail:
Matthias.Mann@chemie.tu-dresden.de

Post:
TU Dresden
Fakultät Mathematik und
Naturwissenschaften
Fachrichtung Chemie
und Lebensmittelchemie
01062 Dresden

Pakete:
TU Dresden
Fakultät Mathematik und
Naturwissenschaften
Fachrichtung Chemie
und Lebensmittelchemie
Helmholtzstraße 10
01069 Dresden

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