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54b9a1335c
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Add Kokkos version of angle_cosine
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2019-01-28 11:29:28 -07:00 |
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8c323a7056
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fix issue in USER-PLUMED due to incorrectly copying strings
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2019-01-26 05:58:41 -05:00 |
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fb30d2d078
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Merge pull request #1303 from pastewka/19_dump_nc1
ENH: Output computes/fixes of with arbitrary number of columns to NetCDF
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2019-01-25 10:42:46 +01:00 |
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a278df586d
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cleanup up rendezvous diagnostic output
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2019-01-24 09:56:21 -07:00 |
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e83600eee3
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make naming of extract-able parameters consistent across similar pair styles (a/b/cparm -> a/b/c)
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2019-01-24 10:54:17 -05:00 |
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536e34974a
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Merge branch 'soft_class2_potentials' of https://github.com/evoyiatzis/lammps into combined-user-fep-soft-updates
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2019-01-24 15:33:30 +01:00 |
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57b804eecf
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Merge pull request #1301 from stevenvdb/add-user-yaff
Fix mistake in mixing rules for mm3/switch3
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2019-01-24 14:16:36 +01:00 |
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a432b668f6
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Fix mistake in mixing rules for mm3/switch3
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2019-01-24 13:52:46 +01:00 |
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985913bce2
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Merge pull request #1297 from stevenvdb/add-user-yaff
Add USER-YAFF package for MOF simulations with QuickFF
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2019-01-24 11:05:55 +01:00 |
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f88c5e147a
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Merge pull request #1298 from jrgissing/bond/react-distance_constraints
Bond/react: add reaction constraints support
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2019-01-24 10:55:22 +01:00 |
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f2544fa738
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remove (evil) tabs
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2019-01-24 04:44:54 -05:00 |
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4ce68cf5fd
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added diagnostic info for memory and balance info
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2019-01-23 16:01:10 -07:00 |
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9de0262155
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added rendezvous via all2all
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2019-01-23 14:49:52 -07:00 |
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5f3a7cbc33
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MAINT: Replaced special character with a space.
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2019-01-23 11:29:49 +01:00 |
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7a10ac2019
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bond/react:reaction_constraints
introduce a distance constraint between any two reaction-site atoms, in order for reaction to occur
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2019-01-22 23:14:58 -07:00 |
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54a481ef1f
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use correct pair style name in comment about error messages
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2019-01-22 12:33:17 -05:00 |
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9caf0ce3e1
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add USER-YAFF package to build system
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2019-01-22 12:17:04 -05:00 |
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794bf5084c
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Implementation and documentation for USER-YAFF package
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2019-01-22 10:09:10 +01:00 |
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0fde0f99bc
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ENH: Support for outputting computes and fixes with arbitrary number of columns.
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2019-01-21 23:04:22 +01:00 |
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e5b86910e9
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Merge branch 'master' of https://github.com/lammps/lammps into kk_snap
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2019-01-18 12:03:09 -07:00 |
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b3747ce99b
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Fix some issues in new version of pair_snap_kokkos_impl.h
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2019-01-18 11:58:10 -07:00 |
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037cdfe046
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Merge pull request #1291 from stevenvdb/bugfix_improper_virial
Fix bug in virial calculation for impropers fourier and umbrella
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2019-01-18 13:51:04 +01:00 |
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94dc5e1133
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bond/react: strict reaction limit
also, fixes a bug in the 'serial' build introduced in #1099, wherein no reactions could occur in some cases
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2019-01-17 23:13:21 -07:00 |
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23ce00f366
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Merge remote-tracking branch 'lammps/master' into kim-v2-update
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2019-01-16 21:49:14 -06:00 |
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26eb17aa50
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Fixed tangential damping in pair granular; fixed order of template arguments, so that pair gran and gran/multi now produce identical results for same settings (as they should)
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2019-01-15 16:42:06 -07:00 |
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ef803be08e
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Moved all model option syntax for pair granular to pair coeff command;
added global cutoff option for pair style granular command; initial
write-up of documentation.
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2019-01-15 10:18:46 -07:00 |
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6702f65fbb
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Fix mistake in virial calculation for improper_fourier and improper_umbrella
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2019-01-15 10:06:42 +01:00 |
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b0af54ac37
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bond/react:limit reaction occurrences
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2019-01-13 00:07:03 -07:00 |
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a3b45d789a
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correct local/aligned storage issue in airebo/intel macros for vecorization
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2019-01-11 10:08:06 -05:00 |
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29dcdec875
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Separated templated pair granular from pair granular/multi
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2019-01-10 16:53:50 -07:00 |
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15b475690c
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fix memory leak in fix bond/react
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2019-01-10 17:09:30 -05:00 |
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cf00346db4
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detect when something tries to delete a callback that was never added
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2019-01-10 16:52:40 -05:00 |
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4155b88468
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fix 2 bugs in fix bond/react
- correct logic when deleting internal fix
- remove line attempting to dele a callback to Atom(), that was never added
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2019-01-10 16:51:30 -05:00 |
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bedbf408f7
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use per-target unique temporary name to avoid corruption when creating lmpinstalledpkgs.h from concurrent builds
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2019-01-10 16:50:00 -05:00 |
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6f8c544a7d
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add option to print_var_error() function to delegate errors to error->one() instead of error->all()
this change is applied to cases that may happen on individual ranks only, e.g. out-of-range access, division by zero, invalid argument.
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2019-01-10 16:50:00 -05:00 |
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48cbfc2b1b
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Update README
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2019-01-10 09:09:09 +01:00 |
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8387b2953b
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bond_react:correctly delete internally-created fixes
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2019-01-09 23:14:24 -07:00 |
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4377662a1e
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Added 4D memory grow routine
Added a 4D memory grow routine that will be required in possible future patches.
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2019-01-09 17:28:42 -05:00 |
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31a712b510
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Update Install.sh
Addition of the six files for the class 2 potentials in the end of Install.sh
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2019-01-09 09:50:32 +01:00 |
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57df2d81e4
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files for soft lj/class2 potentials
the source code for the three soft core class2 potentials
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2019-01-09 09:24:12 +01:00 |
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18f8f68e67
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Fixed several input parsing issues in pair granular; fixed issue with JKR hysteresis and damping with JKR
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2019-01-08 16:33:24 -07:00 |
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e572235ecf
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optimize create_atoms performance for large boxes and small regions. warn if taking a long time
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2019-01-08 14:33:07 -05:00 |
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faa716e348
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Added PairGranular::single method
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2019-01-07 16:27:04 -07:00 |
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60693a5f8a
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Change Kokkos SNAP energy shared arrays from thread to team
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2019-01-07 16:26:16 -07:00 |
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61c36dd768
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Merge pull request #1277 from stanmoore1/kk_reax_bugfix
Fix memory issue in Kokkos Reax
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2019-01-07 14:36:22 -05:00 |
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7fe7dd95d0
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Fix memory issue in pair_reaxc_kokkos
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2019-01-07 12:09:36 -07:00 |
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3d374aa8b3
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Merge branch 'master' into kk_snap
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2019-01-07 08:44:36 -07:00 |
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98e0d6eab2
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rename sources for pair style lebedeva to be consistent with style name
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2019-01-06 21:42:08 -05:00 |
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9ae84bc367
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bond/react: check template for topology overflow
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2019-01-06 17:07:35 -07:00 |
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dced4c1fca
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More changes, fixed indentation issues
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2019-01-04 17:03:31 -07:00 |
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