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 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
