Antw: [gmx-users] gmx3.2.1 - alpha cluster

Peter Friedel friedel at
Thu Apr 8 08:10:02 CEST 2004

hi, nuno,
may be my answer is very stupid, but in my experience the grompp has to be run also for two nodes. i have tested runs on 4 nodes with success. if you are interested i would unzip the corresponding tar files. okay?

Dr. Peter Friedel
Hohe Str. 6, 01069 Dresden
Institut für Polymerforschung Dresden e.V.
Tel.: 0351-4658289
Fax: 0351-4658565
email: friedel at
>>> nunolf at 07.04.04 15.51 >>>
Hi *

Tryed to install this new version of gmx in a compaq EV67 cluster with MPICH.
I think that the installation went just fine. In one node the dppc benchmark 
run OK. But when I tried to run in two nodes, I get the following error:

mdrun_mpi -np 2 -s topol.tpr -v

Getting Loaded...
Reading file topol.tpr, VERSION 3.2.1 (single precision)
Fatal error: run input file topol.tpr was made for 2 nodes,
             while mdrun_mpi expected it to be for 1 nodes.
[0] MPI Abort by user Aborting program !
[0] Aborting program!
    p4_error: latest msg from perror: No such file or directory

It seems that mdrun is only prepared to receive serial jobs, in spite of 

Any insights are appreciated.

P.S. Some time ago I reported also a problem on the gmx314 installation on 
the same machine. In fact, I never was successfull in runnig a mpi version 
of gromacs in this machine. I know that this ev67 machines are getting old 
nowadays, but my resources are what they are ;)
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