> On Oct 16, 2015, at 16:34, Daniel Roe <daniel.r.roe.gmail.com> wrote:
>
> Hi,
>
>> Is there anything in AmberTools that benefits much from -openmp
>
> The OpenMP build of cpptraj (cpptraj.OMP) has several time-consuming
> actions that speed up nicely (radial, closest, the pairwise distance
> calc in clustering etc). Full details are in the manual. NAB also has
> certain functions that use OpenMP.
Thanks. Then I guess doing a serial build and then building over the top with OpenMP to only replace those parts that support OpenMP is a good solution? Thanks again!
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Received on Fri Oct 16 2015 - 14:00:04 PDT
