[AMBER-Developers] Problems with pmemd.cuda.MPI

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Thu, 13 Mar 2014 10:24:47 -0600

Hi All,

First, this time I promise I am using an up-to-date GIT tree:

commit 8f81fff98e4d3095d0c66070eb3375f6a72708c0
Merge: 4de7ced 72c975d
Author: Pawel Janowski <pjanowsk.eden.rutgers.edu>
Date: Thu Mar 13 09:55:44 2014 -0400

I am running on stampede (Tesla K20m) using intel compilers 13.1.0, cuda
5.0, and mvapich 1.9. For pmemd.cuda.MPI the PME tests go haywire (absolute
error as high as 1.31e+06!!). No segfaults though. Diffs and log attached.
Going back to commit d8024087a4d8c4c1e801192839df57d760bcadd2 (Wed Feb 5
22:17:48 2014 -0500) fixes the problems, although I have not systematically
gone back to see at what commit the code breaks. The problems happen even
if I run on just 1 thread. GB seems OK, and pmemd.cuda seems OK as well.

Has anyone else seen issues like these? I will try using GNU compilers next
to see if the issue happens with them as well.

-Dan

-- 
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)



_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers


Received on Thu Mar 13 2014 - 09:30:03 PDT
Custom Search