Subject: GAMESS Timings on SGI NT Workstation

From: "George D. Parks" <[email-masked]>
Date: Mon, 26 Apr 1999 09:59:54 -0500

With all the recent discussions of the pros and cons of benchmarking,
I'm hesitant to send these results out, but last week Steven Creve asked
about timings on the new SGI NT workstations.  We had access to a loaner
machine for a brief time and ran some GAMESS timings.  Here are the
results from several computers.  Timing for the benchmarks is given
below the table, but here are a few general comments.

1.  PCGAMESS (NT) is significantly faster than the Linux version.  The
NT version of GAMESS has been fine tuned by Alex Granovsky, so one can't
really assign the the difference to any single factor without more work.

2.  The standard office IBM PC looks good for cpu, but the I/O system
really takes a hit when there's much disk I/O.

3.  The SGI PC is fast!  CPU utilization was best of any machine
tested.  This is especially obvious on the thymine job which created a
665MByte integral file (much of Granovsky's tuning was focused on better
integral storage).

4.  The SGI R10K machine wasn't completely unloaded.  It's a dual
processor machine, and G98 was running on the other processor while I
was running these jobs, so that may have affected some of the times.

George Parks
Phillips Petroleum Company

All opinions expressed here are mine and not those of Phillips Petroleum
Company.

===========================
CPU Time (seconds)
         Thymine  Thymine  C4H6  Ti2H8 C4H4  Hexene
         (conv)    (dir)
IBM PC     377    1,005    172    337   267   138
NT PC      531    1,360    234    469   358   183
LinuxPC    801    1,420    427    753   593   503
R10K       476    1,160    301    588   457   279
SGI PC     366      912    248    324   163   127

Wall Clock (seconds)
         Thymine  Thymine  C4H6  Ti2H8 C4H4   Hexene
         (conv)    (dir)
IBM PC   2,541    1,010    180    805    298    206
NT PC    1,207    1,362    235    476    359    183
LinuxPC  1,690    1,422    429  1,493    594  1,413
R10K     1,504    1,190    311  1,483    479    283
SGI PC     393      913    249    337    163    127

CPU Utilization
        Thymine  Thymine  C4H6   Ti2H8   C4H4     Hexene
        (conv)    (dir)
IBM PC   14.8%    99.5%   95.6%   41.9%   89.4%   66.7%
NT PC    44.0%    99.9%   99.6%   98.6%   99.7%   99.8%
Linux PC 47.4%    99.9%   99.6%   50.4%   99.8%   35.6%
R10K     31.6%    97.5%   96.8%   39.6%   95.5%   98.7%
SGI PC   93.1%    99.8%   99.3%   96.2%   99.5%   99.4%
===========================

I used some GAMESS input files that have been used for benchmarking by
Shiro Koseki in Japan.  I also added an MP2 energy calculation for
1-hexene.  Input files are available.
===========================
PC Gamess Home Page:  http://classic.chem.msu.su/gran/gamess/index.html
GAMESS Home Page: http://www.msg.ameslab.gov/gamess/GAMESS.html
GAMESS Benchmarks:  http://xenon54.edu.mie-u.ac.jp/~shiro/gms-bench.html

===========================

Computers (1 cpu used on all machines)

IBM PC   400 MHz IBM 300 PL, 192 MBytes memory, 6.4 GByte IDE disk drive
(NTFS), NT 4.0 SP4

NT PC    300 MHz Dual Processor Dell Optiplex, 256 MBytes memory
2x4GByte SCSI disk drives, NT 4.0 SP4  (hardware on this and Linux PC
are identical)

Linux PC 300 MHz Dual Processor Dell Optiplex, 256 MBytes memory
2x4GByte SCSI disk drives, running Linux kernel 2.2.3, GAMESS compiled
with Portland Group FORTRAN compiler

R10K     Dual 195 MHz processors, 512 MBytes memory, 9 MByte SCSI disk
drive

SGI PC   Model 320-Dual 450 MHz PII processors, 1GByte memory, SCSI disk
drive, NT 4.0 SP4 (demo loaner machine from SGI)