[gmx-developers] VsiteN in parallel problem

[Berk Hess]

Hi,

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.

Cheers,

Berk

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?
>