Restart of multiple walkers WT-METAD with -multidir option in gromacs

[bass...@gmail.com]

Hi,

I am performing a multiple walker WT-metadynamics using gromacs. I launched the MD simulation with the gromacs' -multidir option, and in the METAD command I added the option "FILE=HILLS". I noticed that plumed writes this file in the first replica directory, appending there all the replica's gaussians. 

After a restart, I realized that only the first replica is aware of the bias previously deposited, while all the other replicas started depositing bias as it is a new simulation.

I am aware this problem is mainly due to a "wrong" definition of the path of the HILLS file (I have changed the path from "HILLS" to "../HILLS" in a subsequent test and it is working), but I think that plumed should write a warning when it does not find a hills or grid file in a restarted simulation. 

Thank you

Riccardo

[Giovanni Bussi]

Good point.

I opened an issue on github

https://github.com/plumed/plumed2/issues/366

Thanks!

Giovanni

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