GAMESS Timings on SGI NT Workstation



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)