[gmx-users] About system requirement to gromacs

rama david ramadavidgroup at gmail.com
Wed Aug 1 11:41:48 CEST 2012

Thank you Mark for your Reply..

I install open-mpi through Ubuntu  software package ..
I know that these are not officially supported by the GROMACS team...

I made two different tpr file with the grompp command that has two
different temp..
( 300 K and 310 K) ..topol0.tpr topol1.tpr as your previous suggestion to me..

my command line was ..

mpirun mdrun_mpi -np 4  -multi 2 -replex 10

Fatal error:
The number of nodes (1) is not a multiple of the number of simulations (2)
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

"My Heart is Just a Muscle In a Cavity" (F. Black)

Halting program mdrun_mpi

gcq#101: "My Heart is Just a Muscle In a Cavity" (F. Black)

MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode -1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.

So what is wrong???????

With best wishes and regards
Rama david

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