[gmx-users] more than 2 step*.pdb files?

Berk Hess gmx3 at hotmail.com
Wed Jun 4 15:57:01 CEST 2003


A parallel mdrun can indeed write multiple pairs of step*.pdb files.
I didn't think of this when I implemented it.
Each processor handles and constrains a different part of the system
and writes pdb files the constraining of its part of the system does not 
It can not be put in one file, since the new coordinates are not 
communicated yet.
So for parallel runs the cpu number should be added to the file names.


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