[gmx-users] Error when extending simulation

[sebastian]

On 03/05/2013 03:50 PM, Mark Abraham wrote:
> ... and your GROMACS version!
>    

4.6 running on nodes with NVIDIA Keppler K10 and Intel E5 CPU

> Mark
>
> On Tue, Mar 5, 2013 at 3:11 PM, Justin Lemkul<jalemkul at vt.edu>  wrote:
>
>    
>>
>> On 3/5/13 4:41 AM, sebastian wrote:
>>
>>      
>>> On 03/04/2013 09:47 AM, sebastian wrote:
>>>
>>>        
>>>> Hi Gromacs user,
>>>>
>>>> when I try to extend on of my simulations with
>>>>
>>>> mdrun -deffnm pdz_cis_NVT_disre_equi_3  -cpi
>>>> pdz_cis_NVT_disre_equi_3.cpt -append
>>>>
>>>> I get the  following error
>>>>
>>>> Fatal error:
>>>> Count mismatch for state entry disre_rm3tav, code count is 0, file count
>>>> is 13
>>>>
>>>> and have no idea whats wrong.
>>>>
>>>>
>>>>          
>>> I tried the same thing for a second simulation and get the same error. It
>>> seems
>>> that this error is connected with restraints. Extending the same
>>> simulation
>>> without any restraints everything is working perfectly fine.
>>>
>>>   Any suggestion is very much appreciated
>>>        
>>>>
>>>>          
>> I would suggest filing a bug report on redmine.gromacs.org.  Please
>> include all files necessary to reproduce the problem.
>>
>> -Justin
>>
>> --
>> ==============================**==========
>>
>> Justin A. Lemkul, Ph.D.
>> Research Scientist
>> Department of Biochemistry
>> Virginia Tech
>> Blacksburg, VA
>> jalemkul[at]vt.edu | (540) 231-9080
>> http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
>>
>> ==============================**==========
>>
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