Thank you for reply and your suggestion.. As I mentioned earlier I installed Gromacs-openmpi 4.5.5 from Ubuntu software package manager
So I want to just check is it performing REMD or not??? So as per previous suggestion of Mark ... I made two tpr file that has two different temp 300 k and 310 k..topol0.tpr and topol1.tpr respectively I used command line.... mpirun -c 4 mdrun_mpi -v -multi 2 -replex 10 output as follow..... node 0 par_fn 'topol0.tpr' node 0 par_fn 'topol1.tpr' node 0 par_fn 'traj1.trr' node 0 par_fn 'traj1.xtc' node 0 par_fn 'state1.cpt' node 0 par_fn 'state1.cpt' node 0 par_fn 'confout1.gro' node 0 par_fn 'ener1.edr' node 0 par_fn 'traj0.trr' node 0 par_fn 'md1.log' log node 0 par_fn 'traj0.xtc' node 0 par_fn 'dhdl1.xvg' node 0 par_fn 'field1.xvg' node 0 par_fn 'state0.cpt' node 0 par_fn 'rerun1.xtc' node 0 par_fn 'tpi1.xvg' node 0 par_fn 'tpidist1.xvg' node 0 par_fn 'state0.cpt' node 0 par_fn 'sam1.edo' node 0 par_fn 'confout0.gro' node 0 par_fn 'bam1.gct' node 0 par_fn 'gct1.xvg' node 0 par_fn 'ener0.edr' node 0 par_fn 'deviatie1.xvg' node 0 par_fn 'runaver1.xvg' node 0 par_fn 'md0.log' node 0 par_fn 'pullx1.xvg' node 0 par_fn 'pullf1.xvg' node 0 par_fn 'nm1.mtx' log node 0 par_fn 'dipole1.ndx' node 0 par_fn 'dhdl0.xvg' Back Off! I just backed up md1.log to ./#md1.log.4# Getting Loaded... Reading file topol1.tpr, VERSION 4.5.5 (single precision) node 0 par_fn 'field0.xvg' node 0 par_fn 'rerun0.xtc' node 0 par_fn 'tpi0.xvg' node 0 par_fn 'tpidist0.xvg' node 0 par_fn 'sam0.edo' node 0 par_fn 'bam0.gct' node 0 par_fn 'gct0.xvg' node 0 par_fn 'deviatie0.xvg' node 0 par_fn 'runaver0.xvg' node 0 par_fn 'pullx0.xvg' node 0 par_fn 'pullf0.xvg' node 0 par_fn 'nm0.mtx' node 0 par_fn 'dipole0.ndx' Back Off! I just backed up md0.log to ./#md0.log.4# Getting Loaded... Reading file topol0.tpr, VERSION 4.5.5 (single precision) Loaded with Money Loaded with Money Making 1D domain decomposition 2 x 1 x 1 Back Off! I just backed up traj0.trr to ./#traj0.trr.4# Back Off! I just backed up ener0.edr to ./#ener0.edr.4# Making 1D domain decomposition 2 x 1 x 1 Back Off! I just backed up traj1.trr to ./#traj1.trr.4# Back Off! I just backed up ener1.edr to ./#ener1.edr.4# ------------------------------------------------------- Program mdrun_mpi, VERSION 4.5.5 Source code file: /build/buildd/gromacs-4.5.5/src/kernel/repl_ex.c, line: 177 Fatal error: The properties of the 2 systems are all the same, there is nothing to exchange For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors ------------------------------------------------------- "I Do It All the Time" (Magnapop) ------------------------------------------------------- Program mdrun_mpi, VERSION 4.5.5 Source code file: /build/buildd/gromacs-4.5.5/src/kernel/repl_ex.c, line: 177 Fatal error: The properties of the 2 systems are all the same, there is nothing to exchange For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors ------------------------------------------------------- "I Do It All the Time" (Magnapop) Error on node 2, will try to stop all the nodes Halting parallel program mdrun_mpi on CPU 2 out of 4 Error on node 0, will try to stop all the nodes Halting parallel program mdrun_mpi on CPU 0 out of 4 gcq#197: "I Do It All the Time" (Magnapop) gcq#197: "I Do It All the Time" (Magnapop) -------------------------------------------------------------------------- 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. -------------------------------------------------------------------------- -------------------------------------------------------------------------- mpirun has exited due to process rank 0 with PID 9919 on node VPCEB34EN exiting without calling "finalize". This may have caused other processes in the application to be terminated by signals sent by mpirun (as reported here). -------------------------------------------------------------------------- [VPCEB34EN:09918] 1 more process has sent help message help-mpi-api.txt / mpi-abort [VPCEB34EN:09918] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messag Thanks a lot for hearing my problem So from above output is it able to perform REMD or not ????? Is the gromacs installation on my system is right for open-mpi???? 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