some ab initio benchmarks

Cezary Czaplewski czarek at sun1.chem.univ.gda.pl
Sat Oct 18 00:52:59 EDT 2003


Hi,

quite recently I did some benchmarks of P4 2.8 GHz against dual Opteron
1400MHz, dual Itanium2 1400MHz and dual k7mp 2133MHz(MP 2600+) and some
older machines. For comparison I am including benchmarks of dual P3 512
1200MHz I got from Wayne Fisher, The University of Texas at Dallas. On
Opteron I have also tried PC GAMESS program which I received from Alex
Granovsky.


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.			  [sec]

 itek       g03    Itanium2 1400MHz          efc 7.1      26.5
 prototype  g03    p4 512   2800MHz           pgi4        41.1
 dahlia     g03    Opteron  1400MHz           pgi4        49.5
 m211       g03    k7mp     2133MHz(MP 2600+) pgi4        83.3
 Wayne      g03    p3 512   1200MHz           pgi4        85
 m211       gamess k7mp     2133MHz(MP 2600+) ifc7.1      92.5
 prototype  gamess p4 512   2800MHz           ifc7.1     106.5 
 dahlia     PCgamess   Opteron   1400MHz	         112.9
 dahlia     gamess Opteron  1400MHz           ifc7.1     128.5
 itek       gamess Itanium2 1400MHz          efc 7.1     150.8

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
 prototype  g03    p4 512   2800MHz	       pgi4      111.0
 dahlia     g03    Opteron  1400MHz            pgi4      150.7
 m211       gamess k7mp     2133MHz(MP 2600+)  ifc7.1    154.2
 prototype  gamess p4 512   2800MHz            ifc7.1    157.0
 dahlia     PCgamess   Opteron   1400MHz		 163.8
 dahlia     gamess Opteron  1400MHz            ifc7.1    191.0
 itek       gamess Itanium2 1400MHz           efc 7.1    194.8
 m211       g03    k7mp     2133MHz(MP 2600+)  pgi4      251.6
 Wayne      g03    p3 512   1200MHz            pgi4      303

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
prototype  g03     p4 512    2800MHz pgi 4	       8084
dahlia     g03     Opteron   1400MHz pgi 4             9332
m211       g03     k7mp 2133MHz(MP 2600+) pgi 4       10289
Wayne      g03     p3 512    1200MHz	pgi 4         12920
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
prototype  g03     p4 512    2800MHz	pgi 4        12980
dahlia     g03     Opteron   1400MHz    pgi 4        17879
m211       g03     k7mp 2133MHz(MP 2600+) pgi 4      20521
Wayne      g03     p3 512    1200MHz    pgi 4        24521
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       g03     Itanium2  1400MHz    efc 7.1      275
prototype  g03     p4 512    2800MHz	  pgi 4      614
dahlia     g03     Opteron   1400MHz      pgi 4      849
m211       g03     k7mp 2133MHz(MP 2600+) pgi 4      948
Wayne      g03     p3 512    1200MHz      pgi 4     1134

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, for P4 I 
have used additional options -tpp7 -axKW

Opteron (dahlia) had 64bit GinGin64 Linux and I had to use static 32-bit 
binaries.  It should have SuSE Linux Enterprise soon and I will repeat 
tests using PGI 5.0 64-bit compiler when it will be ready.

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
----------------------------------------------------------------------







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