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cd61cfe8c7
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SNAP optimizations, taking advantage of improved data layouts, scratch memory, and hierarchical parallelism.
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2020-03-03 13:02:04 -05:00 |
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d242051c8e
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Merge pull request #1898 from akohlmey/next_lammps_version
Update version info for next release candidate
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2020-02-27 14:38:08 -05:00 |
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6e7e365981
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Merge pull request #1888 from lammps/release-preparation
Documentation and Build script and Info updates for stable release
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2020-02-27 13:23:08 -05:00 |
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704207f3c8
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Finalize Kokkos on error exit
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2020-02-27 08:51:02 -07:00 |
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2d2cb46dc0
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move release date
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2020-02-27 08:58:09 +01:00 |
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7bd3215226
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Merge pull request #1894 from stanmoore1/kk_snap_chunk
Make Kokkos pair SNAP chunksize variable user-settable
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2020-02-26 15:27:37 -05:00 |
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275626a1de
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re-enable perpertual neighborlist for compute entropy/atom if avg flag is used only
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2020-02-26 13:57:11 -05:00 |
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49b07a2360
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Keep original chunksize value set by user in case atom count changes
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2020-02-26 09:42:59 -07:00 |
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a828facbd8
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Merge pull request #1900 from akohlmey/couple-lammps-plugin
Example for loading LAMMPS as a plugin from a shared library
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2020-02-26 10:40:24 -05:00 |
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37e6fd1bae
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Merge pull request #1901 from stanmoore1/compea_neigh
Change compute entropy/atom to use occasional neigh list
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2020-02-26 10:39:37 -05:00 |
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dcb83d41af
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Merge pull request #1899 from agiliopadua/thole
Added safeguard to thole pair styles
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2020-02-26 07:44:04 -05:00 |
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e766518062
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Merge pull request #1896 from pmla/user-ptm-group-fix
Apply compute group correctly for compute ptm/atom
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2020-02-26 07:28:01 -05:00 |
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f81b963a8a
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more strict argument checking and initializing output data to zero
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2020-02-26 13:12:39 +01:00 |
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526c9a548f
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need to set single_enable to 0 after single() was removed
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2020-02-26 12:58:10 +01:00 |
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91c31da576
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remove trailing whitespace
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2020-02-26 12:52:21 +01:00 |
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e083f38c59
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Merge pull request #1892 from sef43/master
temper timeout synchronization fix
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2020-02-25 13:26:30 -05:00 |
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4180b4a7d6
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add example to COUPLE folder demonstrating loading LAMMPS as a plugin.
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2020-02-25 19:07:49 +01:00 |
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eb51511ddf
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Change compute entropy/atom to use occasional neigh list
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2020-02-25 10:48:00 -07:00 |
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7acba4584d
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added group2ID
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2020-02-25 18:05:36 +01:00 |
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00137765a8
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Delete fix_propel_self.h
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2020-02-25 17:17:13 +01:00 |
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cdfb1d5026
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Delete fix_propel_self.cpp
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2020-02-25 17:16:59 +01:00 |
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6956dc1a33
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Added safeguard to thole pair styles
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2020-02-25 16:50:49 +01:00 |
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26f11f19a7
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update LAMMPS version string
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2020-02-25 15:04:56 +01:00 |
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3168c1116f
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fixed group selection
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2020-02-25 14:16:21 +01:00 |
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bf62646977
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add check for required atom properties to USER-SDPD
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2020-02-25 14:08:55 +01:00 |
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1b7a8d8875
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Make Kokkos pair_snap chunksize user-settable
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2020-02-24 12:53:01 -07:00 |
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f1ad4ed66b
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update the internal timeout clock across replica when we stop parallel tempering
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2020-02-23 05:09:25 -05:00 |
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c3fc680ccd
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apply timeout bugfix to temper variants in USER-MISC
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2020-02-23 05:04:21 -05:00 |
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d226f5d02c
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cosmetic changes
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2020-02-23 05:03:50 -05:00 |
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35483a95cd
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temper timeout synchronization fix
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2020-02-22 23:39:59 +00:00 |
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94d1aa45bb
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add "make mode=print <machine>" to print out compiler and linker flags and libs for any available makefile
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2020-02-19 18:11:34 +01:00 |
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960553db58
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remove C++11 check for stable release
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2020-02-17 15:09:24 -05:00 |
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ad125bf36a
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Merge pull request #1881 from akohlmey/next_lammps_version
Update version string for next patch release
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2020-02-17 14:53:17 -05:00 |
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f9bee338dd
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Merge pull request #1875 from akohlmey/collected-small-fixes
Collected small bug fixes and updates
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2020-02-17 11:40:27 -05:00 |
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f4b64e8d91
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fix typo in comment
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2020-02-14 18:29:11 -05:00 |
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07c5adc57a
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we need more specific matches to correctly handle TIME and TIMESTEP items
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2020-02-14 16:07:34 -05:00 |
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381ac888c8
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initialize cut_respa to NULL in constructor to avoid uninitialized access
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2020-02-14 15:51:38 -05:00 |
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9bff431553
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make sure coulomb tables are initialized in all coul/long GPU pair styles
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2020-02-14 15:50:49 -05:00 |
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0b57549f4c
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must generate coulomb tables with pair style lj/class2/coul/long/gpu
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2020-02-14 15:34:12 -05:00 |
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c23f164639
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Increase portability to more C++ compilers
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2020-02-14 13:40:31 -05:00 |
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d7a7c103ca
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Update version string for next patch release
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2020-02-14 09:55:56 +01:00 |
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076c28538c
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Merge branch 'read_dump_item_time' of https://github.com/mkanski/lammps into collected-small-fixes
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2020-02-13 13:13:24 -05:00 |
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7c62bce7d9
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Enable reading dump file with ITEM:TIME
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2020-02-13 18:13:22 +01:00 |
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4cacc4701d
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update plumed support to include version 2.6.0. Fix bug in API check
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2020-02-13 16:03:58 +01:00 |
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ed9c8b4ea0
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reset Modify::n_timeflag in post_run() so we won't skip computes defined between runs
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2020-02-11 00:30:09 -05:00 |
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23b7adc9b2
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we must defer to Modify::addstep_compute_all() if Modify::addstep_compute() if n_timeflag has not been set
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2020-02-11 00:06:41 -05:00 |
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ec3e687b0c
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fix bug in set type/ratio when operating on subsets
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2020-02-10 16:22:23 -05:00 |
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f0935feabe
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Merge pull request #1868 from akohlmey/next_patch_version
Step version strings for next patch release
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2020-02-03 11:50:12 -05:00 |
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73364404a1
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Step version strings for next patch release
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2020-02-03 07:18:31 -05:00 |
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2b6a022309
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Merge branch 'master' into fft-consistency
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2020-01-31 20:51:58 -05:00 |
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