Subject: Re: CCL:Opteron

From: Cezary Czaplewski <czarek..at..scheraga2.chem.cornell.edu>
Date: Fri, 19 Sep 2003 01:25:42 -0400 (EDT)

Hi,

quite recently I did some benchmarks, but only using static 32-bit
binaries on Opteron with 64bit GinGin64 system (dahlia) :

1. Single point HF energy calculation for Ace-Gly-NMe in 6-31G*
    (155 basis functions)

g03: mem=100MW TEST 6-31G* nosym  scf=(tight,incore)
gamess: MEMORY=20000000 DIRSCF=.TRUE.

 itek       g03    Itanium2 1400MHz          efc 7.1      26.5
 dahlia     g03    Opteron  1400MHz           pgi4        49.5
 m211       g03    k7mp     2133MHz(MP 2600+) pgi4        83.3
 m211       gamess k7mp     2133MHz(MP 2600+) ifc7.1      92.5
 dahlia     gamess Opteron  1400MHz           ifc7.1     128.5
 matrix     g03    p4xenon  1800MHz           pgi4       144.0 (*)
 itek       gamess Itanium2 1400MHz          efc 7.1     150.8
 matrix     gamess p4xenon  1800MHz           ifc7.1     165.6

 (*) uses 50MW, machine has not enough memory for scf=incore (g03 needs
 75MW) so you cannot compare it with other results of g03, gamess is happy
 with 20 MW for DIRSCF=.TRUE.

2. Single point MP2 energy calculation for Ace-Gly-NMe in 6-31G*
     (155 basis functions)

g03: mem=100mw rwf=a,250MW,b,250MW,c,250MW TEST rmp2/6-31G* nosym scf=(tight,incore) MaxDisk=750MW
gamess: MEMORY=50000000 DIRSCF=.TRUE.

 itek       g03    Itanium2 1400MHz           efc 7.1     51.7
 dahlia     g03    Opteron  1400MHz            pgi4      150.7
 m211       gamess k7mp     2133MHz(MP 2600+)  ifc7.1    154.2
 dahlia     gamess Opteron  1400MHz            ifc7.1    191.0
 itek       gamess Itanium2 1400MHz           efc 7.1    194.8
 matrix     gamess p4xenon  1800MHz            ifc7.1    238.1
 m211       g03    k7mp     2133MHz(MP 2600+)  pgi4      251.6
 matrix     g03    p4xenon  1800MHz            pgi4      255.3(*)

(*) as above

3. Manfreds Gaussian Benchmark
http://www.chemie.uni-dortmund.de/groups/ocb/projekte/mg98b.html

243 basis functions 399 primitive gaussians
RHF/3-21G* Freq
                                                       [sec]

itek       g03     Itanium2  1400MHz    efc 7.1        2843
dahlia     g03     Opteron   1400MHz pgi 4             9332
m211       g03     k7mp 2133MHz(MP 2600+) pgi 4       10289
galera     g03     p3xenon    700MHz    pgi 3         19317
m001       g03     p3         650MHz    pgi 4         22824

4. test397.com from gaussian03

882 basis functions,  1440 primitive gaussians
rb3lyp/3-21g force test scf=novaracc
                                                      [sec]

itek       g03     Itanium2  1400MHz    efc 7.1       6733
dahlia     g03     Opteron   1400MHz pgi 4           17879
m211       g03     k7mp 2133MHz(MP 2600+) pgi 4      20521
galera     g03     p3xenon    700MHz    pgi 3        39353

5. Gaussian calculations of NMR chemical shifts for GlyGlyAlaAla

207 basis functions,   339 primitive gaussians
%MEM=800MB
B3LYP/GEN  NMR                                       [sec]

itek       LINUX   Itanium2  1400MHz    efc 7.1      275
dahlia     g03     Opteron   1400MHz pgi 4           808  MEM=2000MB
dahlia     g03     Opteron   1400MHz pgi 4           849
m211       g03     k7mp 2133MHz(MP 2600+) pgi 4      948
matrix     LINUX   p4xenon   1800MHz pgi 4           975  MEM=256MB

some details:

g03 is GAUSSIAN 03 rev. B04 with gaussian blas compiled with 32-bit pgi4.0

gamess is  VERSION 6 SEP 2001 (R4) compiled with 32-bit ifc 7.1

Itanium2 (itek) uses gamess  VERSION = 14 JAN 2003 (R3) compiled with
64-bit efc and GAUSSIAN 03 rev. B04 with mkl60 compiled with 64-bit efc 7.1

P3xenon (galera) uses gamess VERSION = 6 SEP 2001 (R4) compiled with ifc
6.0 and GAUSSIAN 03 rev B.01 with gaussian blas compiled with pgi 3.3

				czarek

----------------------------------------------------------------------
                     Dr. Cezary Czaplewski
Department of Chemistry                  Box 431 Baker Lab of Chemistry
University of Gdansk                     Cornell University
Sobieskiego 18, 80-952 Gdansk, Poland    Ithaca, NY 14853
phone: +48 58 3450 430                   phone: (607) 255-0556
fax: +48 58 341-0357                     fax: (607) 255-4137
e-mail: czarek..at..chem.univ.gda.pl     e-mail: cc178..at..cornell.edu
----------------------------------------------------------------------