From berkley -A_T- wubs.wustl.edu  Thu Sep 10 08:57:13 1992
Date: Thu, 10 Sep 92 13:57:13 -0500
From: berkley;at;wubs.wustl.edu (Berkley Shands)
To: chemistry;at;ccl.net
Subject: Receptor Timings Again


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 -A_T- 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.