Thanks. Yes, these two issues could be related. But I didn't want to presume.
Pratul K. Agarwal, Ph.D.
(Editorial Board Member: PLoS ONE, Microbial Cell Factories)
Web: http://www.agarwal-lab.org/
On 3/10/2019 3:10 PM, Stephan Schott wrote:
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><mailto: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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Received on Sun Mar 10 2019 - 14:00:01 PDT
