Error when running OPES

[Jesse Hall]

I am trying to run OPES for the first time. Metadynamics works fine on this install, and I enabled the opes module. However, as soon as I try to do a short OPES run, I get this error:

Unknown exception:

(exception type: N4PLMD6Plumed14ExceptionErrorE)

(opes/OPESmetad.cpp:626) PLMD::opes::OPESmetad<mode>::OPESmetad(const

PLMD::ActionOptions&) [with mode = PLMD::opes::convergence]

+++ assertion failed: action_name==old_action_name

RESTART - mismatch between old and new action name. Expected

'OPES_METAD_kernels', but found ''

I'm not really sure how to interpret this or where to start looking. Any help would be appreciated.

[Michele Invernizzi]

Hi,

It's indeed a weird error message. Looks like a problem with RESTART, are you trying to restart a simulation? if not, you should remove any RESTART keyword in your plumed input.

Best,

Michele 

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[Jesse Hall]

Hi,

Thanks for the response. Unfortunately, I do not have a RESTART keyword anywhere in the input, so I am still at a loss.

Just to be sure, I have tried this using the minimal OPES example from the documentation here: https://www.plumed.org/doc-v2.9/user-doc/html/_o_p_e_s__m_e_t_a_d.html

cv: DISTANCE

ATOMS

=1,2 opes: OPES_METAD

ARG

=cv

PACE

=200

BARRIER

=40 PRINT

STRIDE

=200

FILE

=COLVAR

ARG

=*

And I get the same error.

[Jesse Hall]

I should also mention that I am on a cluster and had to install gromacs and plumed myself, so it's possible I did something wrong during that process. But since metadynamics is working just fine, I assumed it was more likely that I misunderstood something about OPES.

[Michele Invernizzi]

Are you using a new tpr file or continuing a previous gromacs simulation? Are you sure there is not an empty KERNELS file in your directory?
If you share your input files I can try to run them with my setup and see if I get the same error.

Best,

Michele

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[Jesse Hall]

I actually just got it working moments ago. But I still don't quite understand what happened.

I have to explicitly add the option RESTART=NO to the OPES_METAD command. This fixed both the minimal example and my other inputs. Which is fine, but from the documentation I was under the impression this shouldn't be necessary?

I *was* continuing a previous gromacs simulation, but this never gave me any issues with METAD before. I had a working metadynamics setup and all I changed was switching to OPES_METAD along with the strictly necessary changes to the options.

I tried both with and without an empty KERNELS file in the directory, both gave me errors.

Thank you for the help,

Jesse

[Michele Invernizzi]

ok, this looks like a bug, thanks for sharing, I will fix it so that it behaves in the same way as METAD

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[Viswanath Vittaladevaram]

In this case I also found the same error when there was RESTART in my script. I just removed it and it worked.