[gmx-users] T-REMD stalled - no trr files generated

[Mark Abraham]

Hi,

Sounds like at least one replica isn't stable in its ensemble. Try a multi
run without replica exchange and see.

Mark

On Fri., 24 Jan. 2020, 21:38 Daniel Burns, <dburns at iastate.edu> wrote:

> Hi,
>
> I have a system containing a dimer totaling about 600 residues solvated
> with 32,000 water molecules.  I have 72 replicas that are spread between
> 300 - 406 K.  Each replica is running on 5 Intel Skylake 6140 cores.  The
> simulations have been running for 14 hours and no trr files have been
> generated and the md logs have not moved past the "maximum allowed distance
> for charge groups involved in interactions" section.
>
> I have run quick trials with only 4 replicas that did successfully write
> trajectories and perform exchanges but the full 72 replica run never seems
> to get moving.
>
> Any thoughts?
>
> Thank you,
>
> Dan
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