Pairwise intermolecular energy computation vectorization (except for compute system total energy)
Cell list overhaul and switch to cell neighbor lists
Add option to use cell neighbor lists for CBMC neighbor-finding
Refactored and vectorized CBMC routines (mainly just those used for Widom insertions)
Vectorized RNG for CBMC insertion trial positions
BOVINE
BOVINE-Cavs
Refactored and vectorized Ewald summation reciprocal part.
Widom insertion energy computation redundancy elimination
Double-precision fast inverse square root function in energy_routines.f90
Describe your changes in detail
The CBMC regrowth moves involve the computation of intramolecular nonbonded and intermolecular nonbonded energies that are used for biasing the dihedral selection. The intramolecular nonbonded energy portion is computed with single precision. The parameters for this computation are stored in ppvdw_table2_sp. The intermolecular portion is computed with double precision. This could be done in single precision and could be done in the future. This change affects any CBMC move for a multifragment molecule (i.e. anything that uses fragment_placement, like GEMC, NVT, NPT).
Related Issue
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If fixing a bug, there should be an issue describing it with steps to reproduce
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How Has This Been Tested?
Please describe in detail how you tested your changes.
Include details, and the tests you ran to.
see how your change affects other areas of the code, etc.
Backward Compatibility
Please state whether any changes in the pull request break backward compatibility for inputs, and - if yes - explain what has been
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Post Submission Checklist
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[ ] Suitable new documentation files and/or updates to the existing docs are included.
[ ] One or more example input decks are included.
[ ] Suitable tests were added to the test suite
[x] My name is in the contributor list at /Documentation/source/reference/acknowledgements.rst
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Description
Pairwise intermolecular energy computation vectorization (except for compute system total energy) Cell list overhaul and switch to cell neighbor lists Add option to use cell neighbor lists for CBMC neighbor-finding Refactored and vectorized CBMC routines (mainly just those used for Widom insertions) Vectorized RNG for CBMC insertion trial positions BOVINE BOVINE-Cavs Refactored and vectorized Ewald summation reciprocal part. Widom insertion energy computation redundancy elimination Double-precision fast inverse square root function in energy_routines.f90
Describe your changes in detail
ppvdw_table2_sp. The intermolecular portion is computed with double precision. This could be done in single precision and could be done in the future. This change affects any CBMC move for a multifragment molecule (i.e. anything that usesfragment_placement, like GEMC, NVT, NPT).Related Issue
This project only accepts pull requests related to open issues If suggesting a new feature or change, please discuss it in an issue first If fixing a bug, there should be an issue describing it with steps to reproduce Please include a reference to the issue.
How Has This Been Tested?
Please describe in detail how you tested your changes. Include details, and the tests you ran to. see how your change affects other areas of the code, etc.
Backward Compatibility
Please state whether any changes in the pull request break backward compatibility for inputs, and - if yes - explain what has been changed and why.
Post Submission Checklist
Please check the fields below as they are completed
/Documentation/source/reference/acknowledgements.rstFurther Information, Files, and Links
Any additional information here, attach relevant text or image files and URLs to external sites, publications , etc.