From chemistry-request@ccl.net Wed Mar  4 17:34:08 1992
Date: Wed, 4 Mar 92 13:19:59 -0600
From: berkley@wubs.wustl.EDU (Berkley Shands)
Subject: Recent Benchmarks
To: chemistry@ccl.net
Status: RO


	I've seen some number flying around for different machines.
	Here are some for an "Active Analog" model of the ACE inhibitors.

Runtime summary of Constrained Search (CSR) V4.5F from
The Center For Molecular Design, Washington University - St. Louis, Mo.

Optimization level as indicated, single precision floating point
when available. VAXen run VMS 5.5 with VIP, all others are running
some flavor of BSD or SYSV Unix. Single stream execution, with
Autosegmentation, Sweeping and log files enabled. Angle step order is
lowest to highest (0:359). Fast ordering of selected molecules.

Benchmarks of the complete ACE series of 71 molecules
Resolutions: 0.25 0.25 0.20 0.20 0.20
"csr ace.run -u4 -m1 -M0 -Tabsolute -Oforward -lace.log -G5000"
Smallest molecule has three rotatable bonds, largest has nine. Uniform
four degree scan factor at all rotations.

The SPARC machines used an aproximate square-root. All others used the standard
system call. This is equivalent to a 20% speedup on SPARC machines.
Unbundled C compiler using hardware squareroot ran 31% SLOWER.

*******************************************************************************
Top CPU	 Top Elps Top Sys Chg CPU Chg Elps XuVax2 CPU Type and notes
=======  ======== ======= ======= ======== ====== ==================

 7008     7647       318   6314    6597      1.00 uVAX2 16mb VMS 5.5+VIP
 7183     7583         0   6347    6509      1.00 uVAX2 16mb VMS 5.5+RMS

 1678     2083       186   1474    1609      4.30 VS3520 32mb VMS 5.5+VIP
 1779     2071         0   1547    1623      4.10 VS3520 32mb VMS 5.5+RMS

  630      852        33    586     651     10.83 IRIS 4d/20gt (IP6) 16mb R2000@12Mhz
  386      479         3    338     347     18.77 IBM RS-6000-320 24mb (AIX 3.1)

  337	   420	       7    286     292	    22.19 SUN 4mp Sparc 690 64Mb
  361      441         8    280     331     22.55 SUN 4/c SPARCstation 2 16mb
  272      340        10    247     278     25.56 ESV M120 R3000A@25Mhz
  289	   400	       5    239	    294     26.41 IBM RS-6000-320H 32mb (AIX 3.2)

  205	   283	       6    189	    240     33.40 IRIS Indigo (IP12) 48mb R3000A@35Mhz
  198      249        36    177     212     35.67 IRIS 4d/380 (IP7) 128mb R3000A@35Mhz
  172      192         1    140     154     45.10 IBM RS-6000-550 64mb (AIX 3.2)

*******************************************************************************

Notes:

"Top CPU" is the recorded total CPU for all forked processes, including
	  overhead and I/O.
"Top Elps" is the recorded elapsed time from command line parsing to
	  the exit of the last child processes.
"Top Sys" is the recorded UNIX system overhead from the times() function
	  (VMS has no equivalent)
"Chg CPU" is the algorithmic chargable time from initial rotations
	  to termination (child process CPU)
"Chg Elps" is the elapsed time spent rotating and computing the
	  algorithm.
"XuVax2"  is the scale factor to a Micro-VAXII measured in chargable
	  CPU time.

	Berkley