[gmx-users] problems with mdrun_mpi -multi
gmx3 at hotmail.com
Wed Nov 16 08:59:06 CET 2005
>From: David Mobley <dmobley at gmail.com>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Subject: [gmx-users] problems with mdrun_mpi -multi
>Date: Tue, 15 Nov 2005 15:48:18 -0800
>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?
I don't think so.
You don't state it, so maybe you did not use mpirun?
Just starting mdrun without mpirun would give the behavior you report.
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