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

[Mikhail Stukan]

Dear Justin and Berk,

Thank you very much for the hint. Unfortunately, upgrade to 4.5.3 version doesn't solve the problem, diagnostic is still the same:
==============================
Program g_energy_d, VERSION 4.5.3

Source code file: ../../../src/gmxlib/enxio.c, line: 422


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
===============================

Do you think there could be any way to overcome this problem apart from running the job in parts?

Many thanks in advance,
Mikhail



> 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.