[gmx-users] Energy minimization error by GMX 4.0.4

[Justin A. Lemkul]

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?
> 
> 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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-- 
========================================

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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