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0aadc4cf46
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use mutex to avoid race condition when accessing thermo data during run
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2025-01-12 23:27:17 -05:00 |
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dacc55b889
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Prevent overflow in neighbor output
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2024-07-05 16:20:28 -04:00 |
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a3c0be875e
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include-what-you-use updates
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2022-12-11 22:46:54 -05:00 |
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248b7383c7
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Merge remote-tracking branch 'github/develop' into collected-small-changes
# Conflicts:
# src/DIPOLE/pair_lj_cut_dipole_long.h
# src/OPENMP/fix_nvt_sllod_omp.h
# src/PHONON/fix_phonon.h
# src/SPIN/pair_spin_dipole_cut.h
# src/SPIN/pair_spin_dipole_long.h
# src/STUBS/mpi.h
# src/UEF/fix_nh_uef.h
# src/fix_nvt_sllod.h
# tools/coding_standard/homepage.py
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2022-10-24 15:50:50 -04:00 |
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2132b1d904
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update developer reference text
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2022-10-24 11:08:26 -04:00 |
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cccf3f6f78
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change email for contacting LAMMPS developers, add to homepage checker
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2022-10-20 20:36:03 -04:00 |
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13b7c41971
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support Gatom-step/s as well
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2022-10-13 17:33:27 -04:00 |
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3f215087d2
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also print atom-step/s performance metric
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2022-10-13 16:32:41 -04:00 |
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67f6adebb7
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whitespace fixup with dynamic casts
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2022-09-10 13:26:38 -04:00 |
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97fab45f7e
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Merge branch 'develop' into amoeba-ak
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2022-05-28 05:24:02 -04:00 |
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df2ecf5bf8
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timings, energy, virial tallying
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2022-05-18 08:49:31 -06:00 |
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00bb566893
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enforce that the number of neighbors cannot be negative (e.g. w/o neighbor list)
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2022-05-06 17:45:01 -04:00 |
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200b4f13c7
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use dynamic cast instead of c-style cast when casting from base type to derived class
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2022-04-10 18:18:06 -04:00 |
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45d246b9c5
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Merge branch 'develop' into thermo-refactor-plus-yaml
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2022-03-19 21:55:18 -04:00 |
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f5ebfbf90b
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refactor thermo output processing and add new yaml thermo style
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2022-03-19 16:39:09 -04:00 |
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88ac22cd62
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silence compiler warnings. avoid uninitialized access.
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2022-03-18 20:02:49 -04:00 |
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68673633f0
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silence compiler warnings about unused variables
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2022-03-18 18:09:24 -04:00 |
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61f5bbd633
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update logic to avoid stall with neighbor list statistic during final summary
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2022-03-10 05:21:53 -05:00 |
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abd8a6ee15
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remove incorrect comment
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2022-03-10 01:17:44 -05:00 |
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26c0b9cf87
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move calculation of number of neighbors to Neighbor class
this allows reusing the code in the ImbalanceNeigh class
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2022-03-09 23:18:28 -05:00 |
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5b40e4cb38
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new accessor APIs for fixes and computes in Modify plus a few applications
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2021-10-16 06:00:28 -04:00 |
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e29bd3d157
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update defines from -DLMP_USER-<PKG> to -DLMP_<PKG> for consistency
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2021-08-06 14:07:43 -04:00 |
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09c19a936b
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update URLs in source code and manual
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2021-05-24 14:18:20 -04:00 |
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d1941392d3
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disable clang-format for all existing .cpp files (for now)
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2021-05-05 23:53:38 -04:00 |
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d2cdb318ab
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apply new logmesg() overload to a bunch of cases.
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2021-04-21 23:38:45 -04:00 |
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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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