[AMBER] Possible bug in the GPU code

From: Pratul K. Agarwal <agarwalpk.ornl.gov>
Date: Mon, 8 May 2017 18:35:44 -0400

Greetings. I am encountering a possible a bug in the GPU version of
pmemd v16.

When using center of mass restraints between two groups, I see that with
pmemd v16 GPU version the restraints reports "********", while the same
input works fine on MPI version of pmemd. I recompiled to make sure all
the patches/bugfixes have been applied. I have placed a tarball with the
test outputs here: https://www.dropbox.com/s/vkzcc4nj6rdn6aw/Test.tar.bz2

I believe, it may be related to (perhaps same as) the AMBER v14, update
10/13. Any help will be highly appreciated.


Pratul K. Agarwal, Ph.D.
(Editorial Board Member: PLoS ONE, Microbial Cell Factories)
Computational Biology Institute &
Computer Science and Engineering Division
Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA
Phone: +1-865-574-7184
Web: http://www.agarwal-lab.org/
AMBER mailing list
Received on Mon May 08 2017 - 16:00:03 PDT
Custom Search