[gmx-users] gromacs 4.0 parallelization
m.ekramnia at ph.iut.ac.ir
Sat Nov 7 00:15:39 CET 2009
Dear gromacs users
I am working with gromacs 4.0 and my system is a protein under tension solvated in water under Lincs constraint .when I run my mdrun over n nodes by mpirun I'll get n-1 trajectory files (also the same happen for all other output files ) which as it appears all are identical.
as far as I know each file shall represent a separate part of the box but when I analyze the trrs the results are identical ( e.g for g_gyrate task )
I want to now if they are exactly the same ? if yes , can I prevent the rest of them from being biult up ?
Isfahan University of Technology
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