Recent Benchmarks
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.
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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-: at :-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-: at :-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-:
at :-35Mhz
198 249 36 177 212 35.67 IRIS 4d/380 (IP7) 128mb
R3000A-: at :-35Mhz
172 192 1 140 154 45.10 IBM RS-6000-550 64mb (AIX 3.2)
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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