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91f6805821
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Tweaked logic for MC move flags and addedreference output for H2O and CO2 on 4 procs
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2022-03-03 18:12:43 -07:00 |
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eaa6fb17af
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Relaxed the error check on molecule moves in parallel. Molecule exchange is okay.
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2022-03-03 16:47:33 -07:00 |
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f97a2d341c
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Clean up evflags
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2022-03-03 16:44:53 -07:00 |
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5888ba0514
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QEq does not require ghosts in the neighbor list
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2022-03-03 16:16:13 -07:00 |
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3bfb03bcb8
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test compute com and compute dipole
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2022-03-03 17:27:11 -05:00 |
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e4d920d582
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add minimal test for testing compute styles that compute global scalars
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2022-03-03 17:11:01 -05:00 |
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e5d2555cf2
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small tweaks
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2022-03-03 10:01:16 -07:00 |
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569147bf11
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Revert change of default value for list/blocking
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2022-03-03 09:30:16 -07:00 |
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0fbacd4c5d
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Add missing optimization to CPU version
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2022-03-03 09:02:47 -07:00 |
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9083ff867e
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whitespace
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2022-03-03 08:48:54 -07:00 |
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ee2b9f28cb
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Switch to vector parallelism for half list in QEq
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2022-03-03 08:09:25 -07:00 |
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b6b7846c50
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Optimization to reduce atomics on CPU
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2022-03-03 07:46:35 -07:00 |
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beee3126e0
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Recover CPU performance by bifurcating code
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2022-03-03 07:21:40 -07:00 |
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22d43d8e05
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Change default for list/blocking option
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2022-03-03 07:20:53 -07:00 |
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9f8362399d
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convert granular pair style and augment docs accordingly
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2022-03-03 06:58:54 -05:00 |
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04dbf307d0
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remove obsolete TODO item
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2022-03-03 06:43:52 -05:00 |
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7120e6354d
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add a mini-TOC for faster access to contents as the page is getting longer
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2022-03-03 06:43:20 -05:00 |
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13bf72e61c
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describe new neighbor list request APIs
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2022-03-03 06:42:42 -05:00 |
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b4da01c23a
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reduce compiler warnings and need for private variables in OpenMP pragmas
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2022-03-02 22:19:28 -05:00 |
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a0996da644
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apply new APIs to a few representative cases
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2022-03-02 21:31:35 -05:00 |
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d4272815a3
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add new APIs for creating and manipulating neighbor list requests
also add a few new (delegating) constructors to simplify code
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2022-03-02 21:30:16 -05:00 |
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f7514ce358
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make friends for access to instance_me member
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2022-03-02 19:06:08 -05:00 |
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0a2a252f08
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cleanup
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2022-03-02 10:42:41 -07:00 |
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30517fad68
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Remove unnecessary atomics/duplication
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2022-03-02 10:34:49 -07:00 |
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bac85c4c83
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cleanup
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2022-03-02 10:04:35 -07:00 |
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083d166885
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More cleanup
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2022-03-02 09:46:25 -07:00 |
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adefb287c5
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whitespace
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2022-03-02 09:29:07 -07:00 |
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4ad27034f2
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Small tweaks, cleanup
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2022-03-02 09:04:13 -07:00 |
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7fb684b802
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for 2d systems, rigid bodies always have a moment of inertia and no DOFs need to be subtracted
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2022-03-01 21:18:51 -05:00 |
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2a0e66164e
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enable and apply clang-format
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2022-03-01 21:06:19 -05:00 |
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092720b69a
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correctly compute bond count for shake statistics
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2022-03-01 20:52:07 -05:00 |
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e79e4c0134
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Seperate buildlists half into 'cheap' blocking-based preprocessor, and 'dense' finalizer
Change-Id: Ic205c1e6f3578c033ec4d8c3c45070fd5b3d7a18
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2022-03-01 14:51:40 -05:00 |
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7cca49b14b
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hide pow behind conditional
Change-Id: I8bb3f7a069207dd0e5a5b980d2a7e3e1a7e22ccb
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2022-03-01 12:52:55 -05:00 |
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798975b809
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Merge pull request #3155 from akohlmey/collected-small-changes
Collected small changes
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2022-02-28 15:18:27 -05:00 |
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9f315fc2e2
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small rewording
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2022-02-28 12:17:20 -05:00 |
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763f8f432f
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Merge pull request #3156 from stanmoore1/kk_verlet_uvm
Fix rare bug in Kokkos with CUDA UVM
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2022-02-28 12:16:28 -05:00 |
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bd4d1b52f9
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Merge branch 'develop' into collected-small-changes
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2022-02-27 19:33:04 -05:00 |
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b76a7764fd
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use new API to get access to intel fix
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2022-02-27 15:19:34 -05:00 |
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0ddefb3754
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trigger building an intel style neighbor list so that buffers are allocated
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2022-02-27 14:51:17 -05:00 |
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bc9e45ca5a
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use consistent names, avoid memory leaks, fix off-by-1 error in fourier dihedral
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2022-02-27 12:24:37 -05:00 |
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7824e43339
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Change Update::reset_timestep() API so that rerun can bypass the time depended fix check
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2022-02-27 11:35:34 -05:00 |
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e287ef6ff9
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Merge pull request #3154 from akohlmey/use-setuptools
Refactor python/install.py and 'make install-python' to use setuptools and build a binary wheel
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2022-02-27 11:32:05 -05:00 |
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750e0435a8
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add link to code design page and update/clarify a couple of things
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2022-02-27 11:29:20 -05:00 |
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94f97be6e9
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link Modify overview paragraph to Code design page
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2022-02-27 11:29:19 -05:00 |
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06f4ae0f1f
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ignore wheel files
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2022-02-27 07:03:02 -05:00 |
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0be14d4ed8
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move basename operation from setup.py to install.py
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2022-02-27 07:02:39 -05:00 |
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7c11d1675d
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fix bug with make install
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2022-02-27 06:33:22 -05:00 |
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7fd41bea6a
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add some comments to the refactored scripts to explain technical details
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2022-02-25 20:10:13 -05:00 |
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014ad94479
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Fix rare bug in Kokkos with CUDA UVM
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2022-02-25 16:45:58 -07:00 |
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96fbbc2b1b
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Merge branch 'log-pizza-updates' of github.com:aliehlen/lammps into log-pizza-updates
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2022-02-25 18:35:08 -05:00 |
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