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. regards, Vivek
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