[gmx-users] REMD Error

[Jose Tusell]

Hi Mark,

I just posted a bug on redmine for the remd problem that I encountered.  I
was as thorough as possible about how to recreate the bug, but if I forgot
some crucial piece of information let me know and I will get it to you as
soon as possible.  Thanks for your time.

Jose Tusell

On Sat, Sep 3, 2011 at 9:41 AM, Jose Tusell <jrta1981 at gmail.com> wrote:

> 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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>
>
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