[gmx-developers] VsiteN in parallel problem
hess at kth.se
Mon Aug 18 21:36:10 CEST 2014
I don't understand what the issue is exactly.
When you use OpenMP only one thread creates the vsite, but after a
thread barrier (which is implicitly present when exiting an OpenMP
parallel region) after all threads will have the new vsite position,
since they all share the same memory.
On 08/18/2014 05:23 PM, David van der Spoel wrote:
> I'm working on a branch where I have one vsiteN per amino acid in my
> protein, and all vsites interact with each other. When running mdrun
> using OpenMP the vsite positions do not get created on all threads,
> despite listing the interaction type as a bonded type in ifunc.c.
> Before diving into domain decomposition code I wonder whether there
> may be a quick workaround?
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