We routinely perform MD calculations on large unrestrained complexes -
well over 100,000 atoms. PME/MD has given us roughly a 25% improvement in
computation time vs sander 7.
I am writing because I believe we should see some more dramatic
improvements on our new dual Xeon hardware vs 8 way SGI R12000/300MHZ
cluster. I'd appreciate
advice on attacking the problem which is.....
Using eight R12000/300MHZ nodes of an SGI origin system, PME/MD
gives me 50 picoseconds in 25 hours:
| Routine Sec %
| ----------------------------
| Nonbond 73130.29 80.85
| Bond 186.86 0.21
| Angle 1961.39 2.17
| Dihedral 7660.73 8.47
| Shake 466.78 0.52
| F,Xdist 6102.12 6.75
| Other 333.14 0.37
| ----------------------------
| Total 90448.01 25.12 Hours
| Nonsetup 90442.02 99.99%
| Setup wallclock 6 seconds
| Nonsetup wallclock 90968 seconds
On my new Dell dual Xeon (2.4GHZ - 1GB RAM) desktop workstation
running Debian Linux, I get a comparable overall time with PME/MD -
but with intriguing differences in Nonbond, Bond, Angle, and Dihedral
contributions to the overall compute time:
| Routine Sec %
| ----------------------------
| Nonbond 104180.85 94.41
| Bond 49.40 0.04
| Angle 426.57 0.39
| Dihedral 2417.54 2.19
| Shake 462.49 0.42
| F,Xdist 1560.82 1.41
| Other 115.01 0.10
| ----------------------------
| Total 110349.19 30.65 Hours
| Nonsetup 110347.87 100.00%
| Setup wallclock 2 seconds
| Nonsetup wallclock 113849 seconds
While Bond, Angle, and Dihedral computation times take 1/4 as long on the
dual Xeon/Linux configuration (wow!), the Nonbond component is 40%
_slower_.
My first hunch is that mpirun for Linux may not be exchanging the
large nonbound calculation result sets efficiently between the two
pmemd processes.
Is this hunch something that we could verify quickly with some additional
compile time or run time
options? Or, has anyone else had to work through performance penalties
between PME/MD implementations on SGI vs Linux?
I do not personally build our software here at Vanderbilt - but I'd
welcome any suggestions that I could pass along to our admin and support team.
Thanks very much.
Chris Moth
chris.moth.vanderbilt.edu
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Received on Mon Sep 15 2003 - 22:53:00 PDT
