From: Ashley Chew (ashley.chew_at_uwa.edu.au)
Date: Fri Aug 31 2012 - 04:02:48 CDT
Hi this is my first post in regards to NAMD
I was wondering if anyone in the community was having problems with NAMD built with CUDA (Using a single Tesla M2075 6gb, node has 72GB of Ram) once it passes a certain point (In his case pass 320k steps)
In our case one of the researcher notice the errors returned in the output are common internal errors to do with unstable simulations but if they checkpoint and stop the runs prior to 320K steps, and then restart from the restart files internally generated by NAMD, the restarted simulation runs past the previous crash point.
I have even rebuilt the NAMD from CVS 20120828 build with fftw3 (which works) but it pretty much did the same things once it passes a certain point.
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