[gmx-users] mdrun error messages

[Mark Abraham]

That means mdrun exited abnormally, e.g. from some undiscovered bug, or
(more likely) from someone e.g. pressing Ctrl-C on their terminal, or such.

Mark


On Thu, Jul 10, 2014 at 5:46 AM, Andy Chao <achao at energiaq.com> wrote:

> Dear GROMACS Users:
>
> I used the grompp command to run energy minimization of an ionic liquid
> structure according to the following command:
>
> grompp -f em.mdp -c C4mimNTf2.gro -p C4mimNTf2.top -o NPT.tpr
>
> and then run molecular dynamics simulation as the following:
>
> mdrun -s NPT.tpr -o NPT.trr
>
> when I opend the NPT.trr file, there is nothing inside.  Can you explain
> what was wrong?
>
> The last part of the md.log file shows
> Initialized non-bonded Ewald correction tables, spacing: 6.26e-04 size:
> 3836
>
> Pinning threads with an auto-selected logical core stride of 1
>
> Initializing LinNear Constraints Solver
>
>
> Thanks!
>
> Andy
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