From: Nicholas M Glykos (glykos_at_mbg.duth.gr)
Date: Sun Jan 01 2017 - 03:56:32 CST
Happy new year. Any thoughts on how to confirm putative problems with
cufft on namd 2.12 ? I have been doing some tests with a small peptide
system using adaptive tempering and I was getting unrealistic results (the
temperature 'stuck' at the high end of the adaptive tempering range).
The problem appears to go away after setting 'usePMECUDA no' but to be on
the safe side I would like to independently confirm that there is indeed a
problem with cufft (and not something else that have escaped my notice).
All the best,
ps. The machine is a stand-alone node with an i7, a GTX 1070 and the
375.26 driver. The NAMD version is the official 2.12 multicore+CUDA
-- Nicholas M. Glykos, Department of Molecular Biology and Genetics, Democritus University of Thrace, University Campus, Dragana, 68100 Alexandroupolis, Greece, Tel/Fax (office) +302551030620, Ext.77620, Tel (lab) +302551030615, http://utopia.duth.gr/glykos/
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