[gmx-users] Not enough memory. Failed to calloc :

[Mark Abraham]

Hi,

The memory use won't rise if there's a single large allocation that fails.
The large negative number present in the error message indicates that the
amount of memory asked for exceeded 2^31 bytes (because the quantity was
larger than a signed 4-byte integer), which is unreasonable. You have to
figure out how your usage is leading to a large request (and maybe read the
g_mmpbsa docs, or ask the person who actually develops g_mmpbsa, who isn't
on the GROMACS team).

Mark

On Thu, Jan 21, 2016 at 4:59 PM Nikhil Maroli <scinikhil at gmail.com> wrote:

> Thanks to Mark and Justin,
> my protein contains around 8000 atoms and ligand is around 33 atoms,and i
> used united atom ff,
> my workstation is with 64GB ram,but when i run the g_mmpbsa,i observed in
> performance monitor that there is no rise in memory usage,if it is
> shortage of memory is there any possibility to see how much more is
> required to run this so that i can upgrade it,:) (Why i concerned is if it
> is over the limit of motherboard i can go for another system instead of
> upgrading present one)
>
> Thanks
>
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