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devinamatthews / aquarius

Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor operations. Aquarius is primarily focused on iterative methods such as CC, CI, and EOMCC.
BSD 3-Clause "New" or "Revised" License
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fuse three OpenMP parallel regions into one #4

Closed jeffhammond closed 9 years ago

jeffhammond commented 9 years ago

this matters for large thread counts and when OpenMP runtime overhead is high.

jeffhammond commented 9 years ago

I know that I can push to upstream but I did not test this code yet. I assume you can validate it by inspection better than I can.

devinamatthews commented 9 years ago

Thanks. There are lots of other little things that can be improved like caching norm2(posa-posb), using omp collapse, forcing static schedule etc.

jeffhammond commented 9 years ago

Indeed. Other OpenMP improvements are certainly possible and I'll work on those as time permits.

devinamatthews commented 9 years ago

Also any improvements to libint2 usage are welcome, as I am not particular happy with it as it is now (esp. re general contraction). I'm planning to put in (Opt)ERD as well one of these days.

On 6/26/15 11:00 AM, Jeff Hammond wrote:

Indeed. Other OpenMP improvements are certainly possible and I'll work on those as time permits.

— Reply to this email directly or view it on GitHub https://github.com/devinamatthews/aquarius/pull/4#issuecomment-115740828.

jeffhammond commented 9 years ago

I'm not planning on working on LIBINT2. My preferred approach there is to find money for Ed to do it :-)

(Opt)ERD is a good plan. I haven't done much there other than addressing licensing issues and build system problems on Mac.

sunqm commented 9 years ago

See you guys discussion of integrals. Maybe the libcint https://github.com/sunqm/libcint is something you can consider.

devinamatthews commented 9 years ago

Certainly, I'd like to eventually put in as many alternatives as possible. Thanks for the info.

On 6/26/15 1:27 PM, Qiming Sun wrote:

See you guys discussion of integrals. Maybe the libcint https://github.com/sunqm/libcint is something you can consider.

— Reply to this email directly or view it on GitHub https://github.com/devinamatthews/aquarius/pull/4#issuecomment-115824655.

jeffhammond commented 9 years ago

@sunqm You should create a new issue about libcint integration. It is too easy to lose track of it here on a closed OpenMP ticket :-)

devinamatthews commented 9 years ago

Yes, please do that or I will forget. Closing ticket now.