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