Seems to be related to: http://archive.ambermd.org/201903/0056.html
El dom., 10 mar. 2019 a las 19:51, Pratul Agarwal (<pratul.agarwal-lab.org>)
escribió:
> Is there a limit for number of atoms that can be included in group(s)
> while using COM restraints with pmemd.cuda v18?
>
> I am seeing significant divergence in restraint energy term between CPU
> and GPU version, for groups with about 50 atoms. For smaller groups with
> ~20 atoms, GPU simulations appear to be stable and comparable to CPU
> version. However, for groups with ~50 atoms the restraint energy term is
> showing "*********" within ~2000 steps (= 4 ps), while CPU simulations are
> stable for same input.
>
> All patches have been applied including the relevant patch.7. Any pointers
> will be highly appreciated, and I am happy to provide more details.
>
> --
> Pratul K. Agarwal, Ph.D.
> (Editorial Board Member: PLoS ONE, Microbial Cell Factories)
> Web: http://www.agarwal-lab.org/
>
>
>
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>
--
Stephan Schott Verdugo
Biochemist
Heinrich-Heine-Universitaet Duesseldorf
Institut fuer Pharm. und Med. Chemie
Universitaetsstr. 1
40225 Duesseldorf
Germany
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Received on Sun Mar 10 2019 - 12:30:03 PDT
