NAMD 2.10b1: occasional corrupted frame in binary dcd output

From: Tristan Croll (tristan.croll_at_qut.edu.au)
Date: Tue Dec 23 2014 - 16:39:46 CST

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Hi all,

I've noticed an issue with NAMD 2.10b1 ibverbs version. Since upgrading, I've noticed that every now and again (roughly one frame in a few hundred, on a 400k atom system) it writes a frame to the dcd file that VMD cannot handle:

dcdplugin) read_dcdstep: corruption or unrecognized file structure

If asked to read from a frame after the offending one VMD continues to read with no trouble and there are no obvious problems in the trajectory itself, so it seems to be only a minor headache. Perhaps it's already been fixed in the release version (which should be installed by our HPC team after new year).

Cheers,

Tristan

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