[gmx-users] Replica Exchange MD using Gromacs

Ruchi Gupta 83.ruchi at gmail.com
Fri Apr 1 09:03:17 CEST 2011

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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