[CP2K-user] [CP2K:18523] Different force on virtual particle with cp2k sopt and cp2k psmp

[Rajorshi Chattopadhyay]

Hello all,

I am running Polarisable MD calculations with CP2K FIST using a 4 site
polarisable water model and some ions. I find that the forces written out
are different when cp2k.sopt and cp2k.psmp are used. Cp2k.psmp gives non
zero value of forces on the virtual particle although I set its mass to be
0. Cp2k.sopt correctly prints 0 force on the virtual particles.

I run calculations with cp2k.sopt in my local workstation whereas I use
JUWELS supercomputer for cp2k.psmp calculations (on 4 nodes and 12 tasks
per node).

I am unable to figure out the reason behind this discrepancy. I thank you
in advance for your help/suggestions.

-- 
With Regards,
Rajorshi Chattopadhyay,
PhD Researcher in Mineralogy/Crystallography,
Institut für Geologie und Mineralogie,
Universität zu Köln, Germany

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