[gmx-users] REMD Error

[Jose Tusell]

Mark,

I've check the *.tpr files for inconsistencies in steps and init_step and
found that they are both the same.  I'll file a bug report in redmine and
I'll attach all the necessary information about the initial setup.

Jose R Tusell

On Fri, Sep 2, 2011 at 11:55 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:

> 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
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