[gmx-users] gmx mdrun, VERSION 5.0.2

Justin Lemkul jalemkul at vt.edu
Fri Feb 2 16:32:07 CET 2018

On 2/2/18 10:22 AM, K. Subashini wrote:
> Hi gmx users,
> I use GROMACS version 5.0.2
> I got the following error, while giving gmx mdrun -nt 8 -v -deffnm NVT.tpr
> Reading file NVT.tpr, VERSION 5.1.4 (single precision)
> -------------------------------------------------------
> Program mdrun, VERSION 5.0.2
> Source code file: /opt/gromacs-5.0.2/src/gromacs/fileio/tpxio.c, line: 3303
> Fatal error:
> reading tpx file (NVT.tpr) version 103 with version 100 program
> I follow the gromacs tutorial (By Dr.Justin) which is for version 5.x series. Why do I face this error?
> Anything wrong with my input file?

Apparently you used a newer version to create the .tpr file than the 
version you're using to try to run it. Pick a version and use it; never 
mix and match. Versions in the 5.0.x series are pretty outdated. If 
you're starting new work, use the latest GROMACS version for bug fixes, 
feature enhancements, and much faster performance.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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