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760d85b9c4
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Two computes that computes the local mechanical pressure tensor in Cartesian and spherical coordinates
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2022-03-04 16:04:18 +01:00 |
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7288828439
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defined np1 = ntypes + 1 to shorten allocation commands
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2022-03-04 13:48:44 +00:00 |
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8b9be5bf0a
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applied clang-format
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2022-03-04 12:47:36 +00:00 |
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98f83f9b3a
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fix typos and make output section more readable
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2022-03-04 06:25:16 -05:00 |
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b94995cf5b
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add some TALLY package compute. simplify some code with convenience functions
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2022-03-04 06:24:37 -05:00 |
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16fe7317af
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Merge branch 'lammps:master' into master
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2022-03-04 10:38:10 +00:00 |
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a70e895e06
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updated documentation
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2022-03-04 10:37:45 +00:00 |
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550d523c9e
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add gyration
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2022-03-04 04:41:43 -05:00 |
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73e38014f2
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Added explanation of parallel molecule support
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2022-03-03 18:21:30 -07:00 |
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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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1f456a447c
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add support for Urey-Bradley H-H bonds
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2022-03-03 09:23:33 -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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4c57b8f1db
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Remove duplicate etypes setting
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2022-03-01 19:44:17 +00:00 |
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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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0edda42eee
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Bugfix macro inversion
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2022-03-01 17:58:56 +01:00 |
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09e544cb8c
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Changed label of compute_angles/dihedrals for better reading. compute_dihedrals is not working ATM. Also implemented some changes from AThompson.
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2022-03-01 16:58:14 +01:00 |
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cd9d3ae5d3
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Merge branch 'Elastic_stress' of github.com:Bibobu/lammps into Elastic_stress
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2022-03-01 11:04:39 +01:00 |
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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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