Hi,
Older tpr versions are compatible with 4.0.
For large systems making a new tpr file with the 4.0 grompp
will inprove the performance.
Berk
From: [EMAIL PROTECTED]
To: [email protected]
Subject: Re: [gmx-users] problem with openmpi and gromacs4.0
Date: Thu, 6 Nov 2008 17:56:28 +0100
On Nov 6, 2008, at 15:04 , hui sun wrote: Dear all, Recently, we installed
the gromacs4.0 with openmpi parallel program. When we started a simulation with
np=1, the simulation was finished normally. But when the same tpr file was run
with np=n (n>1), I obtained the following error message: MPI_ABORT invoked
on rank 0 in communicator MPI_COMM_WORLD with errorcode -1 My used command
is & mpirun -np 32 -hostfile mpd.hosts mdrun_mpi -s large.tpr -o large.trr -c
large.gro -g large.log The content of the mpd.hosts file is following,
node1 slots=8 . . . nodex slots=8 It must be
noted that my tpr file is produced via the gromacs 3.3.3. Is this related to
the error?
Most probably you need to run the same version of grompp as mdrun.
(Another tip is to use the option "-deffnm large" instead of -s -o -c -g with
large names.)
I don't know what to do now and how can I overcome this. Could you help me?
Thanks in advance! Hui Sun
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