[gmx-users] Simulation runs on iMac but explodes on cluster

Luke Goodsell luke.goodsell at gmail.com
Wed Jul 13 11:46:14 CEST 2011

> I'd still be skeptical. 15000 steps is a long time for the trajectories to
> diverge. If you can run to 14550 with SSE and stop, and then show that
> continuing with SSE explodes and unoptimized kernels do not, then you have
> serious evidence of a bug. Diagnosing the cause of such a bug will need such
> a test case, anyway.

I will try to do this, but I will have to check that my collaborator is
happy to submit specific system information before submitting it as a test

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