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8e0622d523
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Merge pull request #3046 from donatas-surblys/centroid-stress-constraint-rigid
Centroid atomic stress for shake, rattle and rigid/small
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2022-01-05 12:36:27 -05:00 |
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3ff2f53ead
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add citations to centroid/stress/atom
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2022-01-05 18:45:35 +09:00 |
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e5416a9fee
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update documentation for new centroid stress for shake and rigid/small
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2022-01-05 19:02:25 +09:00 |
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4aba9e9bb6
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cosmetic and whitespace changes
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2022-01-04 23:08:32 -05:00 |
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40abc0886c
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adjust for double precision floating point
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2022-01-04 23:02:17 -05:00 |
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d0f203127d
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create missing de,df table elements from linear extrapolation
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2022-01-04 23:01:38 -05:00 |
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12420181e1
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Merge pull request #3072 from akohlmey/refactor-data-file-parsing
Modernize parsing of topology data sections of data files
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2022-01-04 13:21:14 -05:00 |
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8ae68d71dd
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Merge pull request #3062 from Luthaf/netcdf-standard
Follow Amber NetCDF standard more closely
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2022-01-04 13:02:50 -05:00 |
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ede7787741
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Refactor Atom::data_bodies()
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2022-01-04 11:56:56 -05:00 |
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f557bf6e20
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implement suggestion by @rbberger
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2022-01-04 11:37:32 -05:00 |
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fd3884d705
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disable centroid stress for non-small rigid fixes
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2022-01-04 18:09:49 +09:00 |
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1225b609d8
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disable centroid stress for fix rigid/small/omp
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2022-01-04 17:43:32 +09:00 |
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6a73fc0472
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refactor reading last line of potential file code to be more efficient
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2022-01-03 21:35:26 -05:00 |
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8439f87b76
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make consistent with other reference
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2022-01-03 18:26:56 -05:00 |
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de404d1ed8
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Merge branch 'update_doc_file' of github.com:jddietz/lammps into collected-small-changes
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2022-01-03 18:26:01 -05:00 |
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49412ce0f7
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implement workaround windows from https://github.com/fmtlib/fmt/issues/2691
this also reverts commit c5a7f4c3ac
and thus results in consistent crt behavior on windows
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2022-01-03 18:01:33 -05:00 |
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a9a568aefa
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Updated references for pair_nm.rst
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2022-01-03 11:50:04 -10:00 |
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7e92809288
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Merge pull request #3069 from Vsevak/fix-hip-ffast-math
Fix HIP Makefile under lib/gpu
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2022-01-03 11:37:55 -05:00 |
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b8ed590bde
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Merge pull request #3068 from ndtrung81/gpu-lib-makefiles
Updates to Makefiles under lib/gpu
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2022-01-03 10:48:45 -05:00 |
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90726ca088
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explain that the computed force in python pair is force/r same as in Pair:single()
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2022-01-03 10:12:51 -05:00 |
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8c95a8db23
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Incorporate bugfixes from issue #3074, a few additional cleanups
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2022-01-03 10:11:03 -05:00 |
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c5a7f4c3ac
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fmtlib now uses UCRT instead of MSVCRT. add library to avoid linker failure
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2022-01-02 15:24:04 -05:00 |
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bb1c12d22b
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import fmtlib v8.1.0
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2022-01-02 13:42:27 -05:00 |
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f3c5593c50
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correct code example
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2022-01-01 16:40:54 -05:00 |
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e5c517c8d8
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silence compiler warnings
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2022-01-01 00:21:14 -05:00 |
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9efa2369dd
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join wrapped strings
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2021-12-31 14:34:24 -05:00 |
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c17a183816
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do error checking already in read_data code
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2021-12-31 14:34:09 -05:00 |
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863de683ee
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do not shadow "natoms" class member
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2021-12-31 13:43:56 -05:00 |
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6d9764e140
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add missing advance of buffer pointer
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2021-12-31 00:14:52 -05:00 |
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ca3be99e77
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correct function prototypes
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2021-12-30 23:48:42 -05:00 |
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e6e9aed385
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modernize/correct parsing for Bonus and Bodies sections
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2021-12-30 22:58:14 -05:00 |
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8d53cd1e5d
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modernize parsing of Velocities section of data files
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2021-12-30 19:14:09 -05:00 |
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def1072f0f
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port data_atom() changes to KOKKOS
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2021-12-30 18:42:15 -05:00 |
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7f2b505df3
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apply utils overloads
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2021-12-30 11:14:48 -05:00 |
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cf9429dc68
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implement overloads so that utils::*numeric() functions can be safely used with std::string()
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2021-12-30 11:03:37 -05:00 |
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64d6a2fd1f
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modernize parsing of the Atoms section
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2021-12-29 20:24:27 -05:00 |
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c97483c46f
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modernize parsing of the Masses section in data files
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2021-12-29 19:36:18 -05:00 |
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78df5c2258
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modernize parsing of Bonds/Angles/Dihedrals/Impropers section of data files
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2021-12-29 19:18:42 -05:00 |
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27a6c63aeb
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correct format string for Error::one()
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2021-12-29 16:18:48 -05:00 |
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88b42503f9
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address segfault issue with fix nve/gpu when group is not "all"
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2021-12-29 14:06:22 -05:00 |
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14e5474174
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restore obsolete compilation settings similar to parallel makefile
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2021-12-27 20:31:42 -05:00 |
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053d915fc4
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drop -ffast-math for HIP also when compiling with CMake
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2021-12-27 20:14:30 -05:00 |
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b781410f92
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Delete fast-math flag from Makefile.hip for AMD platforms
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2021-12-28 03:11:02 +03:00 |
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47b0c8b33e
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whitespace
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2021-12-27 11:31:01 -05:00 |
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5594a38bb7
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replace explicit Makefile.mpi with symbolic link
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2021-12-27 10:47:23 -05:00 |
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3262140b65
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more detailed unit tests. do not fail if ncdump is missing.
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2021-12-27 10:35:38 -05:00 |
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6357f19260
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Added back Makefile.mpi in lib/gpu/ to be consistent with documentation; updated Makefile.*; and removed the unnecessary Makefile.turing
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2021-12-27 00:14:04 -06:00 |
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091f6164c8
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add minimal unit test for netcdf dumps
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2021-12-26 23:22:53 -05:00 |
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30af0cb325
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define and use LMP_MAX_VAR_DIMS instead of NC_MAX_VAR_DIMS to avoid stack overflows
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2021-12-26 17:15:13 -05:00 |
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84765f4b81
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Merge branch 'develop' into netcdf-standard
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2021-12-23 16:42:24 -05:00 |
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