On 8/8/13 11:51 AM, Brad Van Oosten wrote:
FYI I have done some more experimenting on the problem with different
versions and computers running the exact same start .tpr file and this is
what ive found:
Computer A with 4.6.1 or 4.6.3 with MPI = random energy drops
Computer A with 4.6.1 or 4.6.3 without MPI = no random energy drops
Computer B any combination of version/MPI = no random energy drops
I can only conclude that it has something to do with the combination of
libraries linked with the MPI of Computer A when installing gromacs.
Coputer A installed with:
Intel 12.1.3
cuda 5.0.35
openmpi 1.6.2
cmake 2.8.10.2
Coputer B installed with:
gcc 4.7.3
cuda 5.5
openmpi 1.4.5-1ubuntu1
cmake 2.8.10.1
Thanks for following up. Good information to have.
-Justin
--
==================================================
Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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