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Add PME for GIST #889
Add PME for GIST #889
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Ewald_ParticleMesh and implement GIST-related PME stuff
implementation of ErfcFxn
solute separate from atom_voxel since we now might care about whether solute is on or off the grid.
energy kernel. Use adjust energy kernel. Make PME GIST output file v3 because of additional PME columns
GRR....it's a bit maddening when the CI framework fails... |
The PGI build in Jenkins failed. |
This pull request introduces 2 alerts when merging f77ad43 into 113407f - view on LGTM.com new alerts:
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This pull request introduces 2 alerts when merging 9c1c496 into 113407f - view on LGTM.com new alerts:
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@swails I'm seeing a lot of docker-related failures with Jenkins this morning. Is this something that will likely clear up if I try later? |
Details in https://doi.org/10.26434/chemrxiv.13140011.v2, soon to be published in JCTC. Updates version to 5.2.0.
This adds particle mesh Ewald to GIST. Right now it is turned off by default, but can be turned on via the new
pme
keyword. The updated GIST syntax is:The PME keywords function as they do in the
energy
command (and indeed, under the hood they are using the same code). The PME code is still a bit of a work in progress in terms of formatting the output, but it is functional as-is.This PR also improves the automatic shader model detection for the CUDA code, and adds support for CUDA 11. A general overhaul of the CUDA code is overdue...