Bugfix for AMOEBA/HIPPO GPU

[ndtrung81]

Summary

This PR is to resolve issues with the GPU version of AMOEBA/HIPPO since PR #3675 regarding changes from acctyp4 to acctyp3 in several arrays, also noting some changes that may be needed for the Intel OCL backend PR #3663.

It seems that for OpenCL the implementation of erfc() is broken on the Intel OpenCL backend, so this is replaced with the approximation used in the coul/long styles for pair styles amoeba and hippo.

Related Issue(s)

This PR is to address the issues reported in https://matsci.org/t/error-in-amoeba-gpu/49518

Author(s)

Trung Nguyen (U Chicago)

Licensing

By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

Backward Compatibility

Implementation Notes

PR #3675 switched from acctyp4 to acctyp3 for the arrays tep and fieldp, which require changes at several places when accumulating these arrays on the CPU.

Post Submission Checklist

• The feature or features in this pull request is complete
• Licensing information is complete
• Corresponding author information is complete
• The source code follows the LAMMPS formatting guidelines
• Suitable new documentation files and/or updates to the existing docs are included
• The added/updated documentation is integrated and tested with the documentation build system
• The feature has been verified to work with the conventional build system
• The feature has been verified to work with the CMake based build system
• Suitable tests have been added to the unittest tree.
• A package specific README file has been included or updated
• One or more example input decks are included

Further Information, Files, and Links