[Fwd: CCL:[Fwd: Athlon SDR/DDR stats for *specific* gaussian98 jobs]]

[Eugene.Leitl at lrz.uni-muenchen.de]

-------- Original Message --------
From: "M. Nicklaus" <mn1 at helix.nih.gov>
Subject: CCL:[Fwd: Athlon SDR/DDR stats for *specific* gaussian98 jobs]
To: chemistry at ccl.net
CC: mn1 at helix.nih.gov

For what it's worth:  Here's a recent small series of benchmarks we've run
on various Linux systems, plus a Cray and SGI Origin added for comparison.

Program:        Gaussian 98 Rev. A.7.  All executables exactly identical
                for the Linux systems (copied between machines), compiled
                w/ PGI v. 3.2 (on Linux), G.98 standard compilation (no
                tuning/hacking).

Jobs run:       G.98 test jobs # 1, 28, 94, 155, 194, 296, 302, aggregate
                time, as reported in output, all runs single-CPU.


CPU   Speed  Chipset  Kernel   Distro   glibc    Memory    HD/Contr.  time
                                               min. 256MB  MHz, RPM  (sec)
                                                         (all: U-ATA/)

P 4  1.5GHz Int. 850  2.4.2-2  RH 7.1   2.2.2-10 RDRAM-800 100, 7200   278
Athlon 1.33 VIA 686B  2.4.0   SuSE 7.1  2.2-7    DDR 266    66, 7200   299
P III 1 GHz Int. 815  2.4.3   (RH 6.1)  2.1.2    SDRAM 133 100, 7200   497
P III 1 GHz Int. 815  2.4.3   (RH 6.1)  2.1.2    SDRAM 133 100, 5400   497
P III 1 GHz Int. 815  2.2.12   RH 6.1   2.1.2    SDRAM 133 100, 7200   646
P III 1 GHz Int. 815  2.2.12   RH 6.1   2.1.2    SDRAM 133 100, 5400   646
P III 866MHz S/Works  2.4.3   (RH 6.2)  2.1.3-15 SDRAM 133  33, 7200   453
P III 866MHz S/Works  2.2.14   RH 6.2   2.1.3-15 SDRAM 133  33, 7200   526
SGI Origin 2000                                                        921
Cray SV-1                                                             2400

"(...)" in the Distro column denotes newer kernel than out-of-the-box.

Going from a 2.2 kernel to a 2.4 kernel seems to speed things up
considerably, at least on these systems.  Hard drive and IDE
controller speeds appear to be near irrelevant for these jobs.

Marc

------------------------------------------------------------------------
 Marc C. Nicklaus, Ph.D.                 NIH/NCI at Frederick
 E-mail: mn1 at helix.nih.gov               Bldg 376, Rm 207
 Phone:  (301) 846-5903                  376 Boyles Street
 Fax:    (301) 846-6033                  FREDERICK, MD 21702      USA
          Head, Computer-Aided Drug Design MiniCore Facility
     Laboratory of Medicinal Chemistry, Center for Cancer Research,
 National Cancer Institute at Frederick, National Institutes of Health
       http://rex.nci.nih.gov/RESEARCH/basic/medchem/mcnbio.htm
------------------------------------------------------------------------


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