On Wed, Mar 06, 2019, David Bickel wrote:
>
>I encountered a problem running simulations of a membrane system with
>distance restraints on GPUs.
>I used distance restraints (fxyz=0,0,1) between the
>COM of the molecule (:1) and the phosphor atoms of the lipids (.P31), in
>order to keep the molecule in the center of the membrane.
It's certainly possible that some problem exists on GPUs with COM
restraints, especially of the mask .P31 averages over lots of atoms.
Just to be sure, are you up to date with code updates? In particular,
have you applied update.7, which fixed a memory problem with COM
restraints on GPUs?
If so, see if using fewer atoms in the COM mask fixes anything. If that
doesn't help, we'll probably need to get files from you to try to
reproduce the problem.
...good luck....dac
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Received on Sat Mar 09 2019 - 06:30:02 PST
