[gmx-developers] slightly odd-looking code

Justin Lemkul jalemkul at vt.edu
Thu Mar 26 14:51:47 CET 2020

On 3/26/20 9:48 AM, jan wrote:
> Hi Pall,
> well I've got it compiled, am reading through the manual while also
> trying to do as you suggest below and run it.
> I've downloaded the benchmarks from the FTP site and trying to run
> them, but there aren't any topol.tpr (or any .tpr) files I can see.
> Plenty of topol.top so I tried that but it's rejected, saying that
> only .tpr files are acceptable.
> I tried renaming a topol.top to topol.tpr just in case but it doesn't
> like that either, saying something about file input/output error in
> futil.cpp, and mentions md.log, but it doesn't say where md.log has
> been put (doesn't seem to be in /var/log where I thought logs went,
> nor where the fmx executable lives, nor in the directory where the
> particular benchmark was placed)
> Any ideas?

You might want to run through some basic tutorials to understand how 
GROMACS works:


Even just tutorial 1 will answer basically everything above.



Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061

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


More information about the gromacs.org_gmx-developers mailing list