[CP2K:6669] using PLUMED virtual atoms with MPI [PLUMED-2.1.2 + CP2K]

Iain Bethune ibet... at epcc.ed.ac.uk
Thu Jun 25 11:17:21 UTC 2015

Hi Jaap,

Thanks for the report!  I have been able to recreate the problem (at least for me it doesn’t crash but the energy goes NaN by the start of the 3rd MD step…

I will try to figure out what is going wrong and let you know when/if I can fix it!

- Iain


Iain Bethune
Project Manager, EPCC

Email: ibet... at epcc.ed.ac.uk
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> On 17 Jun 2015, at 13:42, Jaap Kroes <jaap... at gmail.com> wrote:
> Dear CP2K developers,
> This is crossposted from the PLUMED mailing list since they think the issue may be in the interface rather than PLUMED itself. 
> I'm trying to do a steered MD simulation with PLUMED(2.1.2) + CP2K (latest version, attached are some minimal inputs).
> However the simulation crashes for virtual atoms (COM) constructed from a group of atoms of a certain size. 
> The number of atoms should not have any significant effect on the resulting CV (at least not initially). 
> It is difficult to identify which combations work and which don't.
> (in a system of 63 atoms in total..)
> surface: COM ATOMS=1                                         [works]
> surface: COM ATOMS=1,2,3,4,5,6,7,8,9,10,11,12,13,14          [crashes]
> surface: COM ATOMS=1,2,3,4,5,6,7,8,9,10,11,12,13,14,15       [works]
> surface: COM ATOMS=1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16    [crashes]
> surface: COM ATOMS=1-60                                      [crashes]
> d_gr-pr: DISTANCE ATOMS=surface,61 COMPONENTS
> restraint: ... 
>    ARG=d_gr-pr.z KAPPA0=0.1
>     AT0=+3  STEP0=0000
>     AT1=-3  STEP1=2000  
> ...
> This only happens for parallel runs (pure MPI, pure openmp, or a mix of the two).
> So I guess it is related to some MPI communication problem.
> Did you ever see something similar or have any idea what could go wrong?
> Thanks for any suggestions.
> Best,
> Jaap
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> <md.inp><plumed.dat>

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