[gmx-users] problem with restarting from cpt and _prev.cpt file in REMD simulation

Tomek Wlodarski tomek.wlodarski at gmail.com
Tue Oct 13 12:05:22 CEST 2015


Dear GROMACS users,

I am running REMD simulation with Gromacs 5.0.4 and PLUMED 2.1 for already
around 200ns with many smooth restarts. Unfortunately now something went
wrong because I got error that:

The 6 subsystems are not compatible

So I checked with gmxcheck cpt files
replica 1: Last frame         -1 time 194440.010
replica 2: Last frame         -1 time 194440.010
replica 3: Last frame         -1 time 194440.010
replica 4: Last frame         -1 time *194440.002*
replica 5: Last frame         -1 time 194440.010
replica 6: Last frame         -1 time *194440.002*
Same situation is in _prev.cpt
replica 1: Last frame         -1 time 194400.010
replica 2: Last frame         -1 time 194400.010
replica 3: Last frame         -1 time 194400.010
replica 4: Last frame         -1 time *194400.002*
replica 5: Last frame         -1 time 194400.010
replica 6: Last frame         -1 time *194400.002*

Any idea how to restart simulation when both cpt and _prev.cpt file seem to
be broken?
Why this happened and how to prevent it?
Thank you.
All the best,

tomek


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