[gmx-users] Error when execute g_energy - the message: not recognized, maybe different CPU?

Rodrigo Faccioli rodrigo_faccioli at uol.com.br
Fri Jan 14 02:12:27 CET 2011


I have an error when try to execute the g_energy program. I'm using Gromacs
4.5.3 version. My Operation System is Ubuntu 9.10.

Firstly, my apology if my question is basic, but I'm a computer scientist
trying to understand the Gromacs concepts for simulation.

My error message appears when I execute the command line: echo '-e' '10' |
/usr/local/bin/./g_energy -f /home/faccioli/Execute/EESC_AE/1BDD/energy.edr
-o /home/faccioli/Execute/EESC_AE/1BDD/energy.xvg
Program g_energy, VERSION 4.5.3
Source code file: /home/faccioli/gromacs-4.5.3/src/gmxlib/enxio.c, line: 772

Fatal error:
Energy file /home/faccioli/Execute/EESC_AE/1BDD/energy.edr not recognized,
maybe different CPU?
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

In [1] contains all files which I used in  my simulation including the
energy file (energy.edr) and all commands which I ran (_run_gromacs.txt).
The error message appears when try to execute the 2.pdb file. The others
(0.pdb and 1.pdb ) I can get the energy value. These pdb files were build
using my implementation of Nerf algorithm [2] which converts dihedral angles
to Cartesian coordinates.

I looked at line 772  of gmxlib/enxio.c file. However, I didn't understand
to fix my problem. I understood my file is not empty, but it is corrupted.
So, I couldn't understand how can it is corrupted.

[1] http://dl.dropbox.com/u/4270818/compute_energy.zip
[2] http://www.ncbi.nlm.nih.gov/pubmed/15898109

I thanks any help.

Rodrigo Antonio Faccioli
Ph.D Student in Electrical Engineering
University of Sao Paulo - USP
Engineering School of Sao Carlos - EESC
Department of Electrical Engineering - SEL
Intelligent System in Structure Bioinformatics
Phone: 55 (16) 3373-9366 Ext 229
Curriculum Lattes - http://lattes.cnpq.br/1025157978990218
Public Profile - http://br.linkedin.com/pub/rodrigo-faccioli/7/589/a5
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