GBIS in NAMD 2.10 CUDA with IMD

From: Tristan Croll (tristan.croll_at_qut.edu.au)
Date: Wed Feb 11 2015 - 04:18:11 CST

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Hi all,

Apologies for cross-posting, but I'm not quite sure where this problem lies. When running an IMD simulation using NAMD 2.10-CUDA (GTX970M card, for what it's worth), I find that if I use too many CPU cores (5-6 out of 8 total available) the simulation will inevitably crash after a few hundred steps with no error message. If I reduce the number of cores to 2-3 it runs stably.

Cheers,

Tristan

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