[gmx-users] Energy minimization error by GMX 4.0.4

[Justin A. Lemkul]

Justin A. Lemkul wrote:
> 
> 
> Yanmei Song wrote:
>>   Dear All:
>>
>> I just installed the gmx_4.0.4 double precision.
>>
>> When I do EM, the grompp_d command has no problem. However after I 
>> submit the job, it gives me the following error. Anyone can tell me 
>> what is the problem which may cause that? By the way, in 4.0.4, it can 
>> only use 4 CPU, right? Can we still specify how much CPU we want to 
>> use by -np?
>>

And yes, -np can use however many processors you would like to use (provided the 
domain decomposition can be established on that number of nodes).

>> Reading file /home/ysong30/pdm80/em.tpr, VERSION 4.0.4 (double precision)
>>
>> -------------------------------------------------------
>> Program mdrun, VERSION 3.3.3
>> Source code file: tpxio.c, line: 1192
>>
>> Fatal error:
>> reading tpx file (/home/ysong30/pdm80/em.tpr) version 58 with version 
>> 40 program
>>
> 
> You cannot use a 4.0.4-generated .tpr file with software version 3.3.3; 
> many features present in 4.0.x are incompatible with an older version.  
> Always be consistent!
> 
> -Justin
> 
>>
>> -- 
>> Yanmei Song
>> Department of Chemical Engineering
>> ASU
>>
>>
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>>
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-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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