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nwchemgit / nwchem

NWChem: Open Source High-Performance Computational Chemistry
http://nwchemgit.github.io
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remove obsolete and incorrect versions of TRPDRV #1023

Closed jeffhammond closed 2 days ago

jeffhammond commented 2 days ago
  1. remove ccsd_trpdrv_nb because it is buggy. ccsd_trpdrv_omp (OpenMP) has the nonblocking stuff and works.
  2. remove all Blue Gene (BG) files since they are obsolete. the OpenMP version should be fine for BG-like systems.

the former issue was found in the context of ARMCI nonblocking request handles, but i think it might have been observed before.

edoapra commented 2 days ago

@jeffhammond Could you rebase this branch? https://github.com/jeffhammond/nwchem/tree/disable_ccsd_trpdrv_nb show the following status 2 commits ahead of, 64 commits behind nwchemgit/nwchem:master.

jeffhammond commented 2 days ago

rebase done

edoapra commented 2 days ago

rebase done

Thanks. It might take me some time to go through this pull since the flang-new-20 action might fail and I still not have looked at this compiler issue (clearly orthogonal to the this changes) yet

edoapra commented 2 days ago

Thanks for the code cleanup