[gmx-users] problems with mdrun_mpi -multi

David Mobley dmobley at gmail.com
Wed Nov 16 00:48:18 CET 2005


In GROMACS 3.2.1, "mdrun_mpi -multi -np 6 -s test.tpr" would read tpr files
test0.tpr through test6.tpr and spawn independent trajectories beginning
from each tpr file. However, this seems not to work in 3.3 (I get an error,
"Can not open file test.tpr"); it seems to be failing to add the file
indices 0-6 to the end of the tpr files.

I've compiled on two different platforms (Redhat Fedora Core 4, and SDSC
Datastar (AIX)) and I run into this problem on both.

Has the usage syntax changed for mdrun_mpi for 3.3? Or is this a bug?

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