[gmx-users] Parellel Gromacs

[bmmothan at ucalgary.ca]

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,