Re: AW: NAMD-2.12 CUDA2 and PMECUDA problems

From: Nicholas M Glykos (
Date: Wed Aug 30 2017 - 03:05:17 CDT

> Yes, it is the nightly build. It's weird that I get such a backtrace
> during the CUDA initialization already and nobody seems to have
> encountered the same. I also get similar errors for GBIS with 2.11,
> where CUDA acceleration has been changed for implicit solvent.
> If I disable useCUDA2 some of the systems run for a while, but most of
> them crash later with e.g. segfault or by instability. Sometimes also
> lot's of margin warnings occur inbetween. There's must still be a bug
> somewhere in the new CUDA kernels.

Yes, it is weird. Being a pessimist, I usually connect weirdness with
hardware issues but you could be right that this is indeed a software
problem. For the record I have used the new cuda kernels on machines with
Xeon E5-2660v3 plus 2 x K40 without stability problems. Ditto for
workstations with i7-6800 + GT1070. Good luck with it, I'm out of my depth

            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,

This archive was generated by hypermail 2.1.6 : Mon Dec 31 2018 - 23:20:32 CST