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b654f293ee
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Working on the umutual2b kernel, the tdipdip values are computed on the fly for now, maybe a seprate neigh list as in the CPU version will be more efficient
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2021-09-09 16:52:27 -05:00 |
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efe0bf593f
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Adding the umutual2b kernel, need to create another array for tdipdip on the GPU
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2021-09-09 15:19:43 -05:00 |
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4a75a9bdd2
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Removed dfield0c from ameoba/gpu (no need to override this one)
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2021-09-09 14:47:29 -05:00 |
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6f6fd0999c
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Both udirect2b and polar_real are working correctly on the GPU
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2021-09-09 00:57:21 -05:00 |
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8c5a116d30
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Made dfield0c work to compute uind and uinp correctly; need to make sure they are correct for polar_real()
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2021-09-08 16:43:33 -05:00 |
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1c5d235f12
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Working on the field and fieldp values from GPU back to the host for dfield0c
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2021-09-07 16:15:08 -05:00 |
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4e346c2de6
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Refactored neighbor list builds and per-atom reallocation parts
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2021-09-07 13:05:57 -05:00 |
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be5aa46df8
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Re-arranged the binsize call from the GPU lib in Atom so that the box bounds and bininv[xyz] are computed on the CPU side intact
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2021-09-03 17:32:41 -05:00 |
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8f5f65e68d
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Declared virtual to relevant functions in PairAmoeba, added the overridden versions in PairAmoebaGPU
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2021-09-03 16:42:58 -05:00 |
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7d69a870a4
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Reverted the binsize function call from the GPU package in Atom, instead added atom_modify sort with a binsize to ensure matching virial values, enabled the udirect2b kernel, need more work to override dfield0c, and induce() to bypass reverse_comm() for field and fieldp (line amoeba_induce.cpp:111-112)
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2021-09-03 13:43:22 -05:00 |
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745c7089f0
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Temporarily commented out the section in the Atom class where FixGPU finds the optimal bin size. This section makes ev_tally4() in Angle different from CPU-only runs, even with a single command "package gpu 1" without any gpu pair style. Need more effort to understand why.
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2021-09-03 01:00:29 -05:00 |
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7e0c77f1cb
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Added fallback flags to indicate which terms are ready from the GPU lib
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2021-09-01 14:51:36 -05:00 |
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785a794d39
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Added and renamed API to make room for additional kernels (udirect2b only computes the field and fieldp, not accumulating forces, energies, nor virials)
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2021-09-01 14:37:11 -05:00 |
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07b60827c4
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Working on the udirect2b kernel for the induce real space term, need to add the API for the GPU library
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2021-09-01 12:30:41 -05:00 |
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5ffae6ed23
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Limited to neigh yes for amoeba/gpu for now
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2021-08-30 09:14:46 -05:00 |
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03a96521a3
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Merge latest chages from branch 'amoeba' into amoeba-gpu
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2021-08-26 16:22:28 -05:00 |
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115d8d7c44
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update Tinker conversion tool
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2021-08-26 15:12:02 -06:00 |
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29d5505f43
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remove debug line
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2021-08-26 15:10:59 -06:00 |
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c0b31c4384
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remove unneeded file
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2021-08-26 15:10:10 -06:00 |
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9f46071226
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fix example problems
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2021-08-26 15:09:27 -06:00 |
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42048ee73f
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Activated the fix store/state commands in one of the example input scripts
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2021-08-26 11:23:21 -05:00 |
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6a998fcb8e
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Added fix store/state commands to the example input scripts
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2021-08-26 11:17:49 -05:00 |
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88f3dd334c
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Some changes in PPPMGPU due to the API changes in the GridComm class
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2021-08-26 09:35:43 -05:00 |
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91317b2879
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Added changes to Atom and Device classes for allocation of extra fields and SBBITS15 and NEIGHMASK15
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2021-08-26 09:33:20 -05:00 |
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db92844228
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Added recent changes to FixGPU to enable newton_pair on
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2021-08-25 23:22:23 -05:00 |
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3825fee8e9
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Added work on amoeba/gpu, some minor changes to PairAmoeba to allow function overriding in PairAmoebaGPU, added the package AMOEBA to cmake/CMakeLists.txt
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2021-08-25 22:57:37 -05:00 |
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9c095e8d76
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new AMOEBA package
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2021-08-25 16:29:22 -06:00 |
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bed13d9c63
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simply example scripts
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2021-08-25 14:09:58 -06:00 |
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b2b807f9b9
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initial version of AMOEBA/HIPPO force field files
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2021-08-25 13:53:31 -06:00 |
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25d9d5dfff
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Merge pull request #2895 from rbberger/python_coverage_fix
Use .coveragerc to configure Python coverage reporting
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2021-08-24 14:07:23 -04:00 |
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8dd2428294
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Merge pull request #2891 from akohlmey/collected-small-changes
Collected small changes and bug fixes
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2021-08-24 13:34:20 -04:00 |
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0bb26ff296
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make fix qeq/reaxff/kk consistent with REAXFF package version
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2021-08-24 12:13:06 -04:00 |
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a26da031aa
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Use .coveragerc to configure Python coverage reporting
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2021-08-24 11:27:30 -04:00 |
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af14e3227d
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skip folders/files in lib with downloaded content
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2021-08-24 10:32:10 -04:00 |
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1c7cc42846
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fix parallel programming bug in interlayer pair styles
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2021-08-24 10:28:57 -04:00 |
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3bce886ab7
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workaround style checker issue
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2021-08-23 22:16:39 -04:00 |
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49c9f4597f
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apply clang-format
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2021-08-23 21:46:54 -04:00 |
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72679f6127
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Merge branch 'master' into collected-small-changes
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2021-08-23 21:44:21 -04:00 |
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c84ebd1c93
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update docs for build options for development
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2021-08-23 21:43:49 -04:00 |
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d72d8fa938
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we require python 3.5 or later
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2021-08-23 21:43:06 -04:00 |
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1ee1471b56
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fix spelling errors
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2021-08-23 21:42:48 -04:00 |
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43261c3a4f
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Merge pull request #2885 from lammps/grid-adjust
Grid adjust
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2021-08-23 21:39:35 -04:00 |
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7b3755bcf4
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remove redundant '// clang-format off' marker
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2021-08-23 21:17:04 -04:00 |
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7fe6e95d3a
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make clang-format processing verbose to show progress
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2021-08-23 21:11:05 -04:00 |
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1bd6e56369
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simplify code using utils::strdup()
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2021-08-23 21:06:56 -04:00 |
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9a19a814e4
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apply clang-format to packages
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2021-08-23 21:06:33 -04:00 |
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686f41731f
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disable applying clang-format to all "style" classes in the KOKKOS package (for now)
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2021-08-23 20:55:41 -04:00 |
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8f71979ba1
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update formatting in src folder with clang-format
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2021-08-23 20:46:09 -04:00 |
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cb19806020
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update ReaxFF reference data due to use of more precise constants in fix qeq/reax
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2021-08-23 20:34:44 -04:00 |
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d44edeb32e
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make clang-format custom targets in CMake similar to the ones in GNU make
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2021-08-23 18:36:44 -04:00 |
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