you should use the mdrun_mpi probably
XAvier
Hi,
I am not the one who built it, but it is MPI supported.
Have your built the GROMACS with MPI-support?
Regards,
Yang Ye
On 8/1/2007 4:35 AM, [EMAIL PROTECTED] wrote:
Dear Gromacs users,
I am trying to do Parellel calculations using Gromacs on a Rocks
cluster
that has MPI enabled.
Has anybody encountered the following error:
Program mdrun, VERSION 3.3.1
Source code file: init.c, line: 69
Fatal error:
run input file RecpAntiP-cl#1-SG-consP-L0-1-G.tpr was made for 2 nodes,
while mdrun expected it to be for 1 nodes.
-------------------------------------------------------
"Fresh Air, Green Hair" (Frank Black)
Halting program mdrun
gcq#303: "Fresh Air, Green Hair" (Frank Black)
[0] MPI Abort by user Aborting program !
[0] Aborting program!
p0_31660: p4_error: : -1
p4_error: latest msg from perror: No such file or directory
p0_31659: p4_error: : -1
I ran this command for Parellel calculation:
mpirun -np 2 mdrun -deffnm filename
Thanks in advance,
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-----------------------------------------------------
XAvier Periole - PhD
1- Institute of Molecular Assemblies
City University of New York - USA
2- Molecular Dynamics-Group
University of Groningen - The Netherlands
http://md.chem.rug.nl/~periole
-----------------------------------------------------
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