[gmx-users] g_energy: Energy names magic number mismatch

[Justin A. Lemkul]

Mikhail Stukan wrote:
> Dear gromacs users,
> 
>  
> 
> I am facing the following problem while running gromacs 4.5.1 at 
> BlueGene/P supercomputer.
> 
>  
> 
> The job is submitted by the following script file:
> 
>  
> 
> #!/bin/sh
> 
> #
> 
> # @ account_no          = xxx
> 
> # @ job_name            = NVT1
> 
> # @ job_type            = bluegene
> 
> # @ output              = $(job_name).$(jobid).out
> 
> # @ error               = $(job_name).$(jobid).err
> 
> # @ environment         = COPY_ALL;
> 
> # @ wall_clock_limit    = 24:00:00
> 
> # @ notification        = always
> 
> # @ bg_size             = 64
> 
> # @ queue …/mpirun -cwd $PWD  -mode VN -np 256 -exe …/mdrun_bgp_d -args 
> "-deffnm nvt1 -dds 0.5 -cpi nvt1.cpt -append"
> 
>  
> 
>  
> 
> And it is running perfectly fine. I can analyze the data using g_energy 
> etc. But if after the run is finished I increase the number of time 
> steps and submit run again or resubmit it after a crash (killed manually 
> or due to 24 hours wall clock limit), using the same script provided 
> above, the run itself looks fine, at least .log file looks as it should 
> but when I try to analyze .edr file with g_energy tool I obtain the 
> following error message:
> 
> -------------------------------------------------------
> 
> Program g_energy_d, VERSION 4.5.1
> 
> Source code file: ../../../src/gmxlib/enxio.c, line: 409
> 
>  
> 
> Fatal error:
> 
> Energy names magic number mismatch, this is not a GROMACS edr file For 
> more information and tips for troubleshooting, please check the GROMACS 
> website at http://www.gromacs.org/Documentation/Errors
> 
> -------------------------------------------------------
> 
>  
> 
> I would really appreciate any hint on this subject.
> 

This was a Gromacs bug in versions 4.5.1 and 4.5.2.  Please upgrade to version 
4.5.3.

http://www.gromacs.org/About_Gromacs/Release_Notes/Versions_4.5.x

-Justin

>  
> 
> Many thanks in advance.
> 
> Mikhail.
> 
>  
> 
>  
> 
>  
> 
>  
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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