Using 3 GPUs (but not 2) causes energy and temperatures to rise extremely fast in NAMD 2.12

From: Bryan Roessler (
Date: Tue Feb 07 2017 - 19:55:59 CST

I've been trying to track down why my simulations in NAMD 2.12 were giving
me incorrect results and out of control temperature and energy outputs.
Temperatures would rise to 330K+ in a few thousand steps and a large
depression was forming in my solvation box.

I've discovered that using 3 GPUs simultaneously in NAMD 2.12 causes the
issue. Manually selecting one or two devices (it doesn't matter which
device(s)) using +devices allows the simulations to proceed normally. I
never had an issue with using 3 GPUs prior to NAMD 2.12 so it's not a
hardware or power supply issue.

Hopefully this will help you track down the bug.



*Bryan Roessler | Graduate Research Assistant*
UAB | The University of Alabama at Birmingham
* <>*
Knowledge that will change your world

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