Dear gmx-users, I am facing some problems while running replica exchange MD using Gromacs.
Few seconds after the job submission it ends with the following error message: " Initializing Replica Exchange Repl There are 6 replicas: Multi-checking the number of atoms ... OK Multi-checking the integrator ... OK Multi-checking init_step+nsteps ... init_step+nsteps is not equal for all subsystems subsystem 0: 0 subsystem 1: 50000 subsystem 2: 0 subsystem 3: 50000 subsystem 4: 0 subsystem 5: 50000 ------------------------------------------------------- Program mdrun, VERSION 4.5.4 Source code file: main.c, line: 249 Fatal error: The 6 subsystems are not compatible For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors ------------------------------------------------------- " I am using a "single .gro file" and "6 different md.mdp" files (at 6 different temperatures) for generating "6 .tpr files", respectively. But the simulation doesn't work. I have compared the ".tpr files" using "gmxdump" and "gmxcheck" Gromacs commands and they seem fine with respect to nsteps and init_step information. Does anyone have any tip over this problem? Thanks in advance, Ruchi Gupta.
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