[gmx-users] REMD Error

[Mark Abraham]

On 3/09/2011 3:08 PM, Jose Tusell wrote:
> I know this error has been reported before and Mark Abraham suggested 
> to file a bug report on redmine.  While starting regular NPT remd on 
> my system I run into the following problem:
>
> init_step+nsteps is not equal for all subsystems
>   subsystem 0: 25000000
>   subsystem 1: 0
>   subsystem 2: 25000000
>   subsystem 3: 0
>   subsystem 4: 25000000
>   subsystem 5: 0
>   subsystem 6: 25000000
>   subsystem 7: 0
>   subsystem 8: 25000000
>   subsystem 9: 0
>   subsystem 10: 25000000
>   subsystem 11: 0
>   subsystem 12: 25000000
>
> -------------------------------------------------------
> Program mdrun_mpi_d, VERSION 4.5.4
> Source code file: main.c, line: 249
>
> Fatal error:
> The 64 subsystems are not compatible
>
> gmxdump gives the same nsteps and init_step.  Let me know what you'd 
> need to file a bug on redmine.

A description of how to reproduce the problem, GROMACS version and input 
files to re-create the problem in a short run. Assuming you're not 
deliberately providing mismatching .tpr files, the question becomes how 
init_step + nsteps becomes different for the different .tpr files. That 
seems to be during grompp, since gmxdump agrees on the contents of the 
.tpr files.

Mark