On 3/19/20 1:01 PM, Jochen Hub wrote:
Hi developers,
I am running a simple DPPC membrane (Berger force field, PME, 1nm
cutoff, 4fs time step, all standard) with 2020.1 and
comm-mode = Linear
nstcomm = 100
comm-grps = DPPC water ; OR System
but the membrane rapidly drifts along the z direction: approx. once
across the box per 100ps, and accelerating over time.
This happens only with
mdrun -update gpu -bonded gpu
but not with
mdrun -update gpu -bonded cpu (no spelling mistake)
(with a GTX 1070Ti).
Also no problems with 2018.6 or 2019.6.
Seems like the center of mass motion removal is broken when doing both
*bonded and updating* on the GPU. Is this issue known?
Sounds to me like an important bug that should be reported on Redmine.
There was a COM motion bug that was fixed in 2020.1 but perhaps there
are lingering issues.
-Justin
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Justin A. Lemkul, Ph.D.
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Lab: 303 Engel Hall
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