grompp in 4.0.7 doesn't use the -np flag anymore. You don't need it.
In your example just do this:
grompp_mpi -v -f _ _ _
mdrun_mpi -v -f -deffnm -np
-Matt-
edmund lee wrote:
Dear all,
I am new in Gromacs 4.0.7 before this I was using the GROMACS 3.3.3.....
I have some doubt in the grompp commands when i want to run in parallel
In Gromacs 3, I just use:
grompp_mpi -v -f _ _ _ -np 4
then,
mdrun_mpi -v -f -deffnm -np 4
but in Gromacs 4, I cant use 4 nodes in grompp in order to prepare tpr file for
4 nodes to be used in mdrun_mpi....
there is no option -np in grompp and grompp_mpi
Is it there is change in the command?
or is due to other problems?
THANKS.....
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Purdue University
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