[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.


Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
(801) 587-9652
(801) 585-6208 (Fax)

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