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6442e05988
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even more define to static constexpr conversions
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2024-01-25 02:17:28 -05:00 |
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c088681bf0
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more large system shake stats fixes
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2024-01-10 20:04:47 -05:00 |
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0cfb6a058c
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make SHAKE stats output 64-bit compatible
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2024-01-10 16:42:21 -05:00 |
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8b89c330e6
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make removed DOF computation large system compatible
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2024-01-10 15:32:02 -05:00 |
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d1980031ef
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remove more duplicate semicolons
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2023-06-25 06:02:17 -04:00 |
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9231ec6dbe
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avoid segfault on deleting callback when there is an error in the constructor or a derived class
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2023-06-17 14:39:32 -04:00 |
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4e6dffc7cd
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silence compiler warning, reformat beginning of file.
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2023-04-03 11:45:40 -04:00 |
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ad9db3a127
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code cleanup
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2023-03-31 11:13:03 -06:00 |
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a6576046e0
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Missed change
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2023-03-31 10:18:24 -06:00 |
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b6ff9f0607
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Remove other instances of minimum_image
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2023-03-31 09:54:09 -06:00 |
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11dbfab4cc
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Need xshake values on ghosts, even for 1 proc
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2023-03-31 08:39:51 -06:00 |
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1c8aff1297
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Fix copy/paste issue
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2023-03-30 15:18:33 -06:00 |
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f1d1e9d241
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Refactor fix shake to use closest_image instead of minimum_image_once
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2023-03-30 13:42:48 -06:00 |
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27da716852
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getting out of the insurance business :-)
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2023-01-23 16:45:41 -05:00 |
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819ab9f2ff
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portability improvements for Solaris/OpenIndiana
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2023-01-19 17:36:02 -05:00 |
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ebcb702e95
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remove dead code detected by clang 15
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2022-12-12 07:07:06 -05:00 |
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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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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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22709b73e2
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auto loop optimizations
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2022-09-10 03:07:28 -04:00 |
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0ad45a0224
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correctly produce eatom (=0) for MD runs
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2022-06-17 05:53:34 -04:00 |
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f05fcaf0d5
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change energy tally during minimize
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2022-06-17 05:44:43 -04:00 |
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1ee35bea61
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fix shake stats (again)
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2022-06-10 01:41:14 -04:00 |
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322bf1ef47
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compute energy due to restraint forces during minimization. output stats.
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2022-06-09 23:44:46 -04:00 |
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a7b6dc7b59
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initial implementation of minimizer support in fix shake/rattle
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2022-04-30 19:03:28 -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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39b316729b
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use auto type when assigning from cast or using new
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2022-04-10 18:16:36 -04:00 |
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3a1921b3ed
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correct SHAKE bond stats output and avoid division by zero
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2022-03-10 23:01:23 -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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9a1c994a8e
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Merge branch 'develop' into rename_comm_forw_rev
# Conflicts:
# src/KOKKOS/comm_kokkos.cpp
# src/KOKKOS/fix_qeq_reaxff_kokkos.cpp
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2022-02-22 16:45:06 -05:00 |
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4c0192cae1
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rename forward communication functions for pair, fix, compute, and dump
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2022-02-21 21:15:10 -05:00 |
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2aff105124
|
nicer shake stats output
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2022-02-18 04:24:27 -05:00 |
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8520a71646
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centroid stress support in shake (and rattle)
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2020-12-14 19:31:38 +09:00 |
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89d70aeabf
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work around issue with skipping creation of fix RESPA for whichflag == 0
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2021-10-19 15:50:09 -04:00 |
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241c816ad3
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adapt fix shake and pair style spin
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2021-10-18 17:29:25 -04:00 |
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8b36061db4
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replace MPI_Wtime() with platform::walltime()
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2021-10-05 22:53:39 -04:00 |
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7d92d665e8
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use explicit scoping when virtual dispatch is not available.
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2021-09-15 16:08:17 -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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d8291eea7b
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Merge branch 'master' into prepare-clang-format
# Conflicts:
# src/MOLECULE/bond_fene.h
# src/MOLECULE/bond_fene_expand.h
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2021-05-11 21:49:48 -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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9f4da1128b
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remove optional logflag argument from Error::message() and Error::warning()
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2021-05-05 16:02:51 -04:00 |
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e9e0bb71b6
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Use varargs version of Error:all() and Error::one() where applicable
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2021-04-25 21:30:51 -04:00 |
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d2cdb318ab
|
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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2d19282961
|
reorder include statements in RIGID package
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2021-04-08 13:45:37 -04:00 |
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183b30abd7
|
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
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2021-03-30 18:30:22 -04:00 |
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33939a0e26
|
Merge branch 'master' into thermo-energy
# Conflicts:
# doc/src/fix_ti_spring.rst
# src/RIGID/fix_rigid_small.cpp
# src/fix_langevin.cpp
# src/fix_temp_berendsen.cpp
# src/fix_temp_csld.cpp
# src/fix_temp_csvr.cpp
# src/fix_temp_rescale.cpp
# src/thermo.cpp
|
2021-02-08 15:24:29 -05:00 |
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95e2214d96
|
more typecasts to double to avoid 32-bit int overflows when computing memory usage
|
2021-02-04 14:35:38 -05:00 |
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e2e6639013
|
add typecast to avoid (unlikely but possible) integer overflows.
this will silence a lot of static code analysis warnings
|
2021-02-02 17:27:04 -05:00 |
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c091515427
|
changed syntax for virial tallying in standard package fixes
|
2021-01-21 15:12:16 -07:00 |
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f54fd8fa72
|
intial refactoring of THERMO_ENERGY mask
|
2021-01-21 10:31:53 -07:00 |
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