[gmx-users] Failed to realloc error

[Maxim Brodmerkel]

Hi Mark,

I opened a new ticket with the number 2932 and added you in.

If you need any other files, please don’t hesitate to contact me. Thank you in advance!

With kind regards,
Maxim

-----------------------------------------------------
Maxim Noel Brodmerkel
PhD Student, Marklund Group
Department of Chemistry - BMC,
Box 576
75123 Uppsala
Uppsala University
E-mail: maxim.brodmerkel at kemi.uu.se
<mailto:maxim.brodmerkel at kemi.uu.se>

On 24 Apr 2019, at 16:53, Mark Abraham <mark.j.abraham at gmail.com<mailto:mark.j.abraham at gmail.com>> wrote:

Hi,

That sort of thing definitely should not happen for systems of size 150k
atoms. Can you please upload a .tpr and .log file to
https://redmine.gromacs.org so we can investigate?

Mark

On Wed, 24 Apr 2019 at 15:44, Maxim Brodmerkel <maxim.brodmerkel at kemi.uu.se<mailto:maxim.brodmerkel at kemi.uu.se>>
wrote:

Hello,

I encountered an error while working on simulating the satellite tobacco
necrosis virus, comprising 147960 atoms.

During the energy minimisation step using GROMACS version 2019.1 I
encountered following error:

Fatal error:
Not enough memory. Failed to realloc 18446744065119617024 bytes for
nlist->jjnr, nlist->jjnr=0x2b5cb01c9010

Or, after using 2016.6:

Fatal error:
Not enough memory. Failed to realloc -8589934592 bytes for nlist->jjnr,
nlist->jjnr=3eb9a010

I hope you could help me with fixing this error.

With kind regards,
Maxim Brodmerkel








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