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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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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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b6b022b610
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whitespace cleanup: remove trailing blanks
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2019-11-03 11:03:39 -05:00 |
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4e5520ced6
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remove some dead code and reduce compiler warnings in SNAP package
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2019-10-18 16:05:39 +02:00 |
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06dcc9e283
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Merge branch 'master' into improve-include-consistency
# Conflicts:
# src/USER-MESO/atom_vec_tdpd.cpp
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2019-07-09 14:50:00 -04:00 |
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416911aa7e
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more rearranging of include file order to put implementation headers first
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2019-07-03 21:57:39 -04:00 |
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fc1d8f2cbf
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more cleanup of include file handling. starting to work on files in packages
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2019-07-02 05:15:30 -04:00 |
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d918432047
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Fix issue with compute_duarray
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2019-06-28 09:54:24 -06:00 |
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c460d05bc6
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Added NULL initialization for snaptr
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2019-06-21 00:26:44 -06:00 |
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a973700295
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Completed back-porting of Zombie SNAP improvements, particularly noteworthy is reduction in memory footprint, elimination of most multidimensional arrays, elimination of diagonal_style, elimination of Z array in force calculation.
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2019-06-12 16:42:28 -06:00 |
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0559e155f2
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Implemented lists instead of multidim arrays
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2019-06-11 18:24:02 -06:00 |
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960a975e2a
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Added compact arrays, removed unused openmp stuff
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2019-06-03 19:50:40 -06:00 |
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803e0631c5
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Added bispectrum compute
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2019-05-16 22:11:06 -06:00 |
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51a6bfd579
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Added bispectrum compute
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2019-05-16 22:01:45 -06:00 |
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5b71b3fc57
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Added bispectrum compute
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2019-05-16 21:51:24 -06:00 |
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98d9c45ad9
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compute_bispectrum
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2019-05-15 17:18:24 -06:00 |
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a1f421cd54
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Moved compute_beta outside of main force loop
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2019-05-11 12:41:54 -06:00 |
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6d84bd6138
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Added compute_beta()
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2019-05-10 10:34:01 -06:00 |
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a243be2dc9
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Added bare-bones yarray algorithm, 2x speedup
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2019-04-21 22:10:03 -06:00 |
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06a57dd659
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use ev_unset for all pair styles
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2019-03-13 17:49:16 +01:00 |
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fa7e02ea71
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Removed redundant element list from pair_coeff snap syntax
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2018-12-03 20:28:01 -07:00 |
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9c27548a5c
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more replacing of sprintf() with snprintf()
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2018-09-06 10:45:48 -04:00 |
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18c6d7f289
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Fix possible MPI deadlock in pair_snap
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2018-05-24 15:31:49 -06:00 |
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654fec164d
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Merge pull request #881 from akohlmey/cplus-plus-style-includes
Replace C-style include files with their C++ equivalents
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2018-05-03 11:25:51 -06:00 |
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75cffc78c5
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updates to quadratic form of SNAP potential
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2018-05-03 10:23:50 -06:00 |
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e4071d7f46
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replace C-style include files with their C++ equivalents
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2018-04-27 18:00:24 -04:00 |
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59dbb49cf9
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remove trailing whitespace
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2018-03-16 12:37:27 -04:00 |
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ee862d8bf5
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replace leading tabs
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2018-03-16 12:34:33 -04:00 |
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2047ae76e3
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Move compute_bi outside of j-loop
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2018-01-09 17:05:57 -07:00 |
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4adbb882b3
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Temper SNAP output
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2018-01-09 17:05:34 -07:00 |
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275c08453f
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Add Kokkos versions of pair_style snap and zbl
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2018-01-09 17:03:49 -07:00 |
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d0cc1dfbb8
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changes to SNAP virial from Aidan
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2017-07-13 11:19:35 -06:00 |
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22fdb1fc14
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SNAP changes by Aidan
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2017-05-30 10:21:07 -06:00 |
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addd87c0f7
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new Section package and start doc pages and build scripts
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2017-05-04 11:22:20 -06:00 |
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44841f6891
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fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof
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2017-03-23 15:31:27 -06:00 |
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7dd60f9737
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Fix typos in src files
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2017-03-05 21:03:40 -05:00 |
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354e20f431
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-30 20:04:06 +00:00 |
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440ce63ec7
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Fixing memory error
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13363 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-04-01 22:29:49 +00:00 |
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84a5ec39ec
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13278 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-03-23 23:30:50 +00:00 |
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4a975dd8cf
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12957 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-01-19 23:49:20 +00:00 |
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aeb7fec23a
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12814 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-12-02 02:15:39 +00:00 |
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bbdb288175
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12664 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-10-30 15:29:28 +00:00 |
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ed9b130d6e
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Added LAMMPS headers
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12509 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-09-12 22:55:05 +00:00 |
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4f3c884aaa
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Changed optimized default to 1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12454 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-09-09 17:12:27 +00:00 |
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e898a2c91b
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12448 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-09-09 14:20:12 +00:00 |
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1a4c75e8e5
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Added Axel's changes to the OMP parts
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12446 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-09-08 18:25:13 +00:00 |
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af21769abe
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12425 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-09-05 23:16:15 +00:00 |
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