[gmx-users] run g_cover in parallel

Tsjerk Wassenaar tsjerkw at gmail.com
Wed Oct 14 10:16:37 CEST 2009


>> I wonder if there a way to run g_cover in paralel in order to make
>> things run faster?
> No. Obviously you can use -dt to reduce the number of frames you analyze.

In most cases it's not the reading of frames, but the diagonalization
of the covariance matrix that consumes most of the time. It might be
interesting to have it MPI enabled, especially since systems are
getting bigger and bigger.



Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623

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