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552d13b9e4
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print message only on MPI rank 0
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2021-04-09 21:43:02 -04:00 |
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51a20175c9
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more code formatting consistency changes for loops and conditionals
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2020-12-30 09:47:45 -05:00 |
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adf74b3a22
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use https://lammps.sandia.gov based URLs consistently
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2020-10-21 16:45:30 -04:00 |
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429cc0cacf
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add missing updates for symbolic constants in Atom class
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2020-09-16 23:19:10 -04:00 |
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618b08dcfc
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Merge branch 'master' into symbolic-atom-constants
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2020-09-15 14:58:13 -04:00 |
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3655919c7c
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tweak minimize summary output format
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2020-09-14 09:09:22 -04:00 |
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9d0c3bc665
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replace some numeric constants in Atom and AtomVec classes with enumerators
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2020-09-11 19:07:55 -04:00 |
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390c6ba106
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rechecking some corefiles with IWYU after the many updates
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2020-09-03 15:28:07 -04:00 |
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f88f4cd60e
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more include file updates
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2020-09-02 21:44:04 -04:00 |
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38d9c0bedf
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tweak output formatting
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2020-07-11 21:44:31 -04:00 |
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74fc64395f
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output summary simplifications
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2020-06-26 10:54:25 -04:00 |
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f56563c747
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simplify output handling in Finish class
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2020-06-26 08:04:07 -04:00 |
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a1f0c0079d
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some cleanup for missed steps in previous change sets
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2019-07-12 16:37:01 -04:00 |
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7967cb1133
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put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
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2019-07-03 06:16:16 -04:00 |
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31cbccda85
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continue cleaning up include file lists
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2019-06-29 09:37:44 -04:00 |
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73fa8d4055
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Rename Kokkos variables
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2019-06-07 16:30:02 -06:00 |
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37821f4fa4
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more specific style matching for kspace
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2019-02-01 12:23:06 +01:00 |
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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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8bbefb6187
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more meaningful output for electron units. fix bug in time unit to fs conversion
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2018-03-21 20:12:14 -04:00 |
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836a6d292c
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whitespace fixes, silence compiler warning about too few format specifiers
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2017-09-25 16:31:39 -04:00 |
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49dd9449b8
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fix gcmc updates from Aidan, trimming of output for replica commands
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2017-04-11 08:35:09 -06:00 |
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1cd4c48ccc
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new SNAP potential for W
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2017-02-21 15:49:21 -07:00 |
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61cff85435
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avoid not only division by zero, but also computing variance for short runs with insufficient resolution
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2017-01-13 14:35:35 -05:00 |
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aa0b327f7e
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Merge branch 'bugfix_dividebyzero' of https://github.com/timattox/lammps_USER-DPD into collected-small-bugfixes
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2017-01-13 14:26:10 -05:00 |
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78498715b4
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Protect from divide by zero in mpi_timings() when printing results.
e.g. If neighbor list(s) are never rebuilt, the Neigh time will be zero.
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2017-01-13 13:32:15 -05:00 |
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09af780aa8
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remove misleading comments
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2017-01-06 21:31:39 -05:00 |
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f6a819580c
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pair TIP4P bug fix for cutoffs >> box size
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2017-01-06 09:57:27 -07:00 |
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624c57e9da
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Merge pull request #185 from akohlmey/new-neighbor
New neighbor list code with updates for USER-OMP and USER-DPD
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2016-12-13 16:24:41 -07:00 |
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a31b00965a
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Updating to master
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2016-12-12 09:18:20 -07:00 |
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cdcebab3bd
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make the output of the %CPU/OpenMP threads line consistent with compiling in OpenMP support, not having USER-OMP installed
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2016-12-09 14:43:56 -05:00 |
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8318c67816
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Kokkos neighbor refactor
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2016-12-07 13:00:27 -07:00 |
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b5130a3b35
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avoid NaN for variance from average output
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2016-11-13 18:46:55 -05:00 |
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ccca642b3a
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fix typo
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2016-10-19 08:08:52 -04:00 |
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2106dce2b3
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new fix halt command, other sundry small bug fixes
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2016-10-18 13:11:40 -06:00 |
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5348c1c70f
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Adding Kokkos warning
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15506 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-08-26 18:37:44 +00:00 |
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56628fe2b6
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Adding Kokkos warning
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15505 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-08-26 18:17:16 +00:00 |
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d007faca51
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Fixing Kokkos output for number of OpenMP threads
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15488 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-08-23 16:07:26 +00:00 |
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2926854b8d
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14390 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-12-19 18:32:29 +00:00 |
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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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a3017bc092
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13992 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-09-03 00:14:01 +00:00 |
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047be536bc
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13983 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-09-02 20:39:55 +00:00 |
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ce59e32d1c
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13937 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-08-28 20:00:56 +00:00 |
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71e876752c
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11682 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-04-03 14:50:24 +00:00 |
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bd537e077e
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11676 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-04-01 22:21:39 +00:00 |
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5bdd5c3c25
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11627 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-03-12 16:37:16 +00:00 |
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0ce16af78b
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11328 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-01-25 22:46:08 +00:00 |
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817ed05528
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9453 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-02-12 17:13:48 +00:00 |
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6984d53442
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8950 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-10-12 15:40:45 +00:00 |
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f5ec88d740
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Splitting 1d and 3d FFT timings.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8710 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-08-23 22:31:33 +00:00 |
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d615f1191e
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8621 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-08-13 19:56:01 +00:00 |
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