[gmx-developers] VsiteN in parallel problem

Berk Hess 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:
> Hi,
> 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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