Committor for LAMMPS

[julien....@gmail.com]

Dear Plumed users,

I wish to use LAMMPS and PLUMED in order to compute the free energy barrier via Forward Flux Sampling.

The most direct way, I found was to use the COMMITTOR analysis which should stop my simulation once it hits a new basin.

However, I end up with an error that I don't know how to fix:

+++ message: your md code cannot handle plumed stop events - add a call to plumed.comm(stopFlag,stopCondition)

Should I dig in the lammps code to make it accept plumed's order to stop?

More generally, is your opinion on FFS with plumed and lammps?

Regards,

Julien

[Gareth Tribello]

Hello

I just checked and we haven’t implemented the code to let PLUMED stop LAMMPS so you can’t do the committor in this way.  There are two ways you can proceed:

(1)  Hack LAMMPS to add in the stop conditions.  This is the better way to do things.  I might try to do this myself but it will take me a while.

(2)  Hack PLUMED so that it it doesn’t crash but just tells you which basin you finished in and then keeps running.  This is computationally a little wasteful but I think it should be fine.

In theory though calculating committers with PLUMED and LAMMMPS shouldn’t be a problem.

Gareth

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[Carlo Camilloni]

Just to add that for the second point there is already the keyword NOSTOP

C

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[julien....@gmail.com]

Dear Gareth and Carlo,

Thank you very much for the good and quick answers.

I will see how I prefer to proceed.

Cheers,

Julien