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f86375c992
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Attempted to ensure that extra gets allocated in the exactly same way as other added fields (charge, quat and vel)
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2023-01-17 09:47:09 -06:00 |
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71931d1d44
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Cleaned up, and added missing zero timers for extra fields transfers
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2023-01-17 09:39:03 -06:00 |
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b59ee8d16c
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silence compiler warnings
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2023-01-17 03:54:49 -05:00 |
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28fbc2631b
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Fixed another bug with ic_kspace being nullptr
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2023-01-16 22:33:21 -06:00 |
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9ab7f792e1
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Fixed nullptr bug in the mutual fft timer
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2023-01-16 22:29:04 -06:00 |
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b3e45c29ca
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Removed whitespaces
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2023-01-16 10:30:03 -06:00 |
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973b46a907
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Attempted to resolve the memory access runtime errors when acquiring single and mixed precision arrays from the GPU lib
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2023-01-16 10:12:42 -06:00 |
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9dc0369cee
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Attempted to resolve the address space change issue when casting for OpenCL 2.0 (ref: https://www.intel.com/content/www/us/en/developer/articles/technical/the-generic-address-space-in-opencl-20.html#06_address_space_casting)
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2023-01-15 23:28:48 -06:00 |
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62c010a7de
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add note to insert LAMMPS version when GPU acceleration was added
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2023-01-15 18:11:33 -05:00 |
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6ce7ea2f4b
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remove obsolete commands
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2023-01-15 17:43:15 -05:00 |
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88e1ce3379
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flag GPU acceleration
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2023-01-15 17:42:16 -05:00 |
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c9ae41246d
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Ran the four make commands in the src folder: make fix-whitespace; make fix-homepage; make fix-errordocs; make fix-permissions
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2023-01-15 16:05:36 -06:00 |
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d5b878d047
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Updated the doc page of amoeba/hippo styles to indicate that their gpu versions are supported
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2023-01-15 15:56:40 -06:00 |
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67574601ed
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Cleaned up commented-out and debugging stuffs, removed irrelevant changes to lj/cut/dipole/cut, reverted unwanted changes in the PPPMGPU destructor, fixed unresolved conflicts in tinker.py, updated the userbinsize==0 case in atom.cpp and using Force::pair_match() as suggested. Internal timing stuffs need work.
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2023-01-15 15:41:54 -06:00 |
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c21f2faa1f
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Cleaned up debug statements and unused sections in the amoeba and hippo gpu styles
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2023-01-14 20:02:36 -06:00 |
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03e48f2658
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Fixed memory leak in hippo/gpu
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2023-01-14 19:51:42 -06:00 |
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212da7f109
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Merge branch 'develop' into amoeba-gpu
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2023-01-14 18:36:26 -06:00 |
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24fec6bdbd
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Merge pull request #3592 from akohlmey/collected-small-changes
Collected small changes and fixes for the next patch release
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2023-01-14 00:44:48 -05:00 |
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c415385ab4
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Merge pull request #3594 from akohlmey/abc-fire-alternative
Alternative implementation of ABC-FIRE
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2023-01-13 21:28:25 -05:00 |
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acb59c8b74
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Merge pull request #3597 from lammps/dump-grid-dimension
Add ITEM: DIMENSION to dump grid output
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2023-01-13 17:42:35 -05:00 |
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882f155d94
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whitespace
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2023-01-13 14:51:40 -05:00 |
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50cc866081
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sync with stable branch
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2023-01-13 14:47:51 -05:00 |
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651e95654c
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more details on dump snapshot header values
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2023-01-13 12:34:05 -07:00 |
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652a8804e2
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enable and apply clang-format
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2023-01-13 12:31:47 -05:00 |
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9169d88090
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add ITEM: DIMENSION to dump grid src/doc
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2023-01-13 09:42:11 -07:00 |
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8e138161af
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add more thorough checks on Fortran and MPI support for Fortran.
also works around issue with GNU Fortran 12 and later
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2023-01-13 11:02:24 -05:00 |
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a1f5d8420a
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compile test for coupling to the LAMMPS library via fortran, check if it runs
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2023-01-13 06:26:06 -05:00 |
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aa2d2509d8
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plug memory leaks in coupling examples
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2023-01-13 05:40:28 -05:00 |
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b03e9609ce
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synchronize API with library.h, zero struct on allocation, determine exception support at runtime.
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2023-01-13 05:30:49 -05:00 |
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59a9161435
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add bugfix for plugin wrapper of library interface from Stan
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2023-01-13 03:54:22 -05:00 |
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a155ef8695
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add MEAM example to fire minimizer examples
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2023-01-12 23:26:30 -05:00 |
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692bdaea37
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reorder
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2023-01-12 18:28:01 -05:00 |
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a68fca43e5
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make error message consistent with name of executable
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2023-01-12 12:09:59 -05:00 |
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8d42212f38
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remove bogus tags
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2023-01-12 05:33:51 -05:00 |
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34e54dbfc9
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grammar
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2023-01-11 22:30:06 -05:00 |
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27961907ad
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small doc tweaks
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2023-01-11 21:23:57 -05:00 |
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00908fef17
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gather Kokkos device/arch settings and print in summary
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2023-01-11 18:14:58 -05:00 |
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0104824727
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remove min style fire/old
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2023-01-11 07:33:16 -05:00 |
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ee77055e49
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make consistent
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2023-01-11 06:46:02 -05:00 |
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91cfe90aa3
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add missing tracking of updated file lists from globbing in the LEPTON package
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2023-01-11 01:09:54 -05:00 |
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5dd8a33abe
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improve error message
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2023-01-10 21:07:45 -05:00 |
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f5a8a0c398
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update examples. add abcfire variants
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2023-01-10 16:28:18 -05:00 |
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8800adf1cd
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fully integrate ABC-FIRE and make it a min_modify option
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2023-01-10 16:20:00 -05:00 |
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f42fa9c565
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remove references to long obsolete .d dependency files
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2023-01-10 12:32:01 -05:00 |
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58097b2e5f
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fold abcfire code into MinFire class
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2023-01-09 20:49:57 -05:00 |
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49792fd984
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improve error checking and error messages when a pair style was use multiple times
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2023-01-09 19:55:43 -05:00 |
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b3396f109b
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Merge pull request #3589 from akohlmey/collected-small-fixes
Collected small fixes and changes
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2023-01-09 19:07:03 -05:00 |
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f3b14bc39c
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Merge pull request #3576 from ndtrung81/dielectric-updates
Updates to the DIELECTRIC package
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2023-01-09 16:25:24 -05:00 |
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f88bfbb6af
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use enumerators for symbolic constants to flag integrator and linesearch styles
also a small update to error, warning, and info output
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2023-01-09 13:32:04 -05:00 |
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d907baac83
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sync docs with fire minimizer code features
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2023-01-09 13:30:29 -05:00 |
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