Receptor Timings Again

From: berkley()at()wubs.wustl.edu (Berkley Shands)
Subject: Receptor Timings Again
Date: Thu, 10 Sep 92 13:57:13 -0500
 Receptor (TM - Tripos Associates) Beta version V2.3 timings for the ACE
 series at four and two degree scans.
 The first molecule in the series is five rotatable bonds.
 Runtimes reported for V2.3 are truncated to the nearest integer second for
 compatibility with V2.2. The 4 and 2 degree scans converge to one cluster of
 two points. A post-processed run has 14 points in two clusters. A run with
 an automatically generated, variable scan parameter ranging from 2.8 to 0.86
 degrees yeilds 5 points in two clusters without post-processing.
 *******************************************************************************
 Benchmarks of the complete ACE series of 71 molecules at four degrees
 *******************************************************************************
 Top CPU	 Top Elps Top Sys Chg CPU Chg Elps CPU Type and notes
 =======  ======== ======= ======= ======== ==================
  XXXX     XXXX      XXXX    181    XXXX     IRIS Indigo (IP12) Receptor V2.2
   741      772       198    484     688     VS3520 32mb VMS 5.5-2+VIP
   120	   148	      10     67      83	    SUN 4mp Sparc 690 64Mb 4-cpu system
   125      143         4     68      86     SUN 4/c SPARCstation 2 28mb
    83      153        11     55      95     ESV M120 R3000A()at()25Mhz
   100	   138	       2     46	     64     IBM RS-6000-320H 32mb (AIX 3.2.1)
    65	    86	      11     40	     50     IRIS Indigo (IP12) 48mb
 R3000A()at()35Mhz
    71       91         3     43      57     IRIS 4d/380 (IP7) 128mb
 R3000A()at()35Mhz
    63      187         3     34      91     IBM RS-6000-550 64mb (AIX 3.2.1)
    49       64         1     23      32     IBM RS-6000-560 96mb (AIX 3.2.1)
 *******************************************************************************
 Benchmarks of the complete ACE series of 71 molecules at two degrees
 Theoretical conformations counts range from 10^6 to 10^20 at two degrees.
 	(Don't try this with Systematic Search, folks)
 *******************************************************************************
 Top CPU	 Top Elps Top Sys Chg CPU Chg Elps CPU Type and notes
 =======  ======== ======= ======= ======== ==================
  XXXX     XXXX      XXXX   8905    XXXX     IRIS Indigo (IP12) Receptor V2.2
   XXX     3968       XXX   5721    6066     VS3520 32mb VMS 5.5-2+VIP
   731      776         6    669     706     SUN 4/c SPARCstation 2 28mb
   661      713         5    625     654     ESV M120 R3000A()at()25Mhz
   631	   683	       2    573	    603     IBM RS-6000-320H 32mb (AIX 3.2.1)
   512	   346	      27    487	    514     IRIS 4d/380S (IP7) 128mb 3/8 CPUs
   502	   568	      24    475	    526     IRIS Indigo (IP12) 48mb
 R3000A()at()35Mhz
   356      378         2    323     334     IBM RS-6000-550 64mb (AIX 3.2.1)
   300      317         1    268     286     IBM RS-6000-560 96mb (AIX 3.2.1)
 *******************************************************************************
 The ace-28 series ran 84,413 seconds with V2.2 and 8,718 with V2.3 at 2 degrees.
 *******************************************************************************
 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
 "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.