[gmx-users] About system requirement to gromacs

[rama david]

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