Thanks Justin for your advice, it was one of the mpi flags only which caused the error.
regards, Vivek On 27 May 2011 17:39, Justin A. Lemkul <[email protected]> wrote: > > > vivek sharma wrote: > >> HI GMX-users, >> I am trying to run a REMD simulation on my system. I have created 10 .tpr >> files and fired the simulation using the following command >> --------------------- >> bsub -n 40 -o out_1 -e err_1 mpirun mdrun_d -s MD.tpr -multi 10 -replex 2 >> -o MD.trr -e MD.edr -g MD.log -c MD.gro & >> ----------------------- >> \ >> I am firing this run on a cluster. after firing the command teh >> simulation is crashing with following error reported in err_1 file. >> --------------------- >> Program mdrun_d, VERSION 4.5.4 >> Source code file: main.c, line: 420 >> >> Fatal error: >> The number of nodes (1) is not a multiple of the number of simulations >> (10) >> For more information and tips for troubleshooting, please check the >> GROMACS >> website at http://www.gromacs.org/Documentation/Errors >> ---------------------- >> >> Can anybody comment or suggest the reason for such error. >> >> > You're only running on one processor. You probably need "mpirun -np 40" > rather than just "mpirun" in the command. > > -Justin > > -- > ======================================== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > 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 [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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