[gmx-users] gromacs 2016.3 solvate error for methanol water mixture - bug?

[Hermann, Johannes]

Dear all,

I "solved" the issue and want to share it with you in case someone runs 
in the same trouble. Unfortunately for me it seems like a bug: When I 
use my old gromacs version 5.1.4 the command works just fine.

All the best

Johannes

On 09.01.19 16:44, Hermann, Johannes wrote:
> Dear gromacs-users,
>
> I generated and equilibrated a box (4 x 4 x 4 nm) containing a mixture 
> of water and methanol. With this I wanted to solvate my protein:
>
> gmx solvate -cp protein.gro -cs wat-methanol.gro -o prot_solv.gro -p 
> topol.top
>
> However, this results in an error starting with:
>
> *** Error in `gmx_mpi': free(): invalid pointer: 0x000000000364d1c0 ***
>
> Has anyone experienced this before? Has anyone a suggestion what might 
> have gone wrong?
>
> Thank you very much in advance.
>
> All the best
> Johannes
>
> ______________________________________
> *Technische Universität München*
> *Johannes Hermann, M.Sc.*
> Lehrstuhl für Bioverfahrenstechnik
> Boltzmannstr. 15
> D-85748 Garching
> Tel: +49 8928915730
> Fax: +49 8928915714
>
> Email: j.hermann at lrz.tum.de
> http://www.biovt.mw.tum.de/
>
-- 
______________________________________
*Technische Universität München*
*Johannes Hermann, M.Sc.*
Lehrstuhl für Bioverfahrenstechnik
Boltzmannstr. 15
D-85748 Garching
Tel: +49 8928915730
Fax: +49 8928915714

Email: j.hermann at lrz.tum.de
http://www.biovt.mw.tum.de/