some ab initio benchmarks
Andrew Wang
andrewxwang at yahoo.com.tw
Sun Oct 19 10:39:36 EDT 2003
I have 2 pts:
1. The compilers used across different platforms were
not the same, why not use the Intel compiler for the
P4 as well?
2. What is the working set of the benchmark? If the
benchmark fit in the 6MB on-chip L3 of the Itanium2,
it is very likely to perform very well.
Another benchmark that shows the G5 wins the large
memory case, loses small/medium cases, while the
Itanium2 loses most of its advantages when the working
set does not fit the L3:
http://www.xlr8yourmac.com/G5/G5_fluid_dynamics_bench/G5_fluid_dynamics_bench.html
Andrew.
--- Cezary Czaplewski <czarek at sun1.chem.univ.gda.pl>
的訊息：>
> 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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