Protein MD and minimization calculations run much faster
with MPI than with a single processor, as expected,
EXCEPT when I include water (solvateoct with TIP3PBOX).
In this case, the calculations actually run a little
slower compared to using a single processor.
Is this a general problem when performing calculations
with many molecules, or have I misset (or have not used) a
necessary flag?
Mike
*********************************
Michael F. Summers
Department of Chemistry and Biochemistry
and Howard Hughes Medical Institute
University of Maryland Baltimore County
1000 Hilltop Circle
Baltimore, MD 21250
Phone: (410)-455-2527
FAX: (410)-455-1174
Email: summers.hhmi.umbc.edu
Web: www.hhmi.umbc.edu
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Jan 17 2007 - 06:08:24 PST
