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bcef43c7d1
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add code to check the ABI version of the LATTE library
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2018-02-21 12:11:02 -05:00 |
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aa1503b7e0
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Merge pull request #800 from athomps/fix_gcmc_segfault_fix
Added warning to discourage use of group all and fixed some segfault …
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2018-02-21 09:50:22 -07:00 |
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d9d072df65
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Merge pull request #809 from Jc11235/fix_neb_old_tangent_implementation
added old tangent to fix_neb for AGNI potential
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2018-02-21 09:49:39 -07:00 |
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a3cd600052
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Merge pull request #786 from jrgissing/per_atom_prop_group
per-atom property dynamic group
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2018-02-21 09:48:49 -07:00 |
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5191071581
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no need to cast fixes to specific styles/types
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2018-02-21 11:15:44 +01:00 |
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b6821ed942
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since the code uses static ids, only one instance is allowed at a time
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2018-02-21 11:15:09 +01:00 |
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deeba53a24
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consolidate inclusion file style with LAMMPS conventions
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2018-02-21 11:14:32 +01:00 |
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b252866393
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sync fix temp/rescale to upstream
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2018-02-21 10:17:00 +01:00 |
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a672874186
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Update comment
Clarify the comment as to why this else branch was added and what this represents.
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2018-02-21 10:04:13 +01:00 |
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911529ab24
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correct typo
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2018-02-21 08:43:33 +01:00 |
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a5a47899a3
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make XDR support for dump style xtc compile on MacOSX
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2018-02-20 22:10:21 +01:00 |
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c399b75dec
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2nd try on LATTE error returns, plus a couple minor doc edits
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2018-02-20 12:52:12 -07:00 |
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9cf99ef479
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Merge pull request #806 from vishalkenchan/new_pair_lj_cut_coul_wolf
Lennard-Jones with Coulomb interactions accounted through Wolf sum
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2018-02-20 11:55:37 -07:00 |
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9f7b837f34
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replace non-ASCII character
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2018-02-20 17:18:56 +01:00 |
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a8a38216ae
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added old tangent to fix_neb for AGNI potential
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2018-02-20 10:06:24 -05:00 |
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d52c5435a7
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ignore installed copy of fix bond/react
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2018-02-18 17:12:03 +01:00 |
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75a432833b
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remove messy hack
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2018-02-18 17:11:06 +01:00 |
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5843be1557
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move fix bond/react to USER-MISC package
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2018-02-18 17:03:40 +01:00 |
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7ec4a5818d
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add USER-OMP versions of lj/cut/coul/wolf
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2018-02-18 16:38:50 +01:00 |
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44285f818f
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more cleanup and respa code removal
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2018-02-18 16:37:41 +01:00 |
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98bcf51a45
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there is no support for multi-cutoff r-RESPA in lj/cut/coul/wolf
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2018-02-18 16:07:00 +01:00 |
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c864e55adb
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Lennard-Jones potential with Coulomb interactions accounted through Wolf summations
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2018-02-18 14:20:59 +01:00 |
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c4ea2f2b34
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update long-range coulomb message formatting, so it fits better into other kspace output
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2018-02-16 14:24:33 +01:00 |
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a641e40e79
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use Error::message() instead of Error::warning() to report whether coulomb tables are used or not
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2018-02-16 14:11:58 +01:00 |
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3d12cff8a5
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Merge branch 'patch-1' of https://github.com/evoyiatzis/lammps into collected-small-changes
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2018-02-16 10:55:25 +01:00 |
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2c4287630d
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allow dynamics groups for fix nve/limit and fix temp/rescale
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2018-02-15 05:17:15 -05:00 |
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f8daea5f3e
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make dihedrals and impropers header output consistent with bonds and angles
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2018-02-15 05:13:59 -05:00 |
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4210abfc79
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bugifx for using compute chunk/atom with compress via rerun or right at the beginning of a run
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2018-02-13 18:15:17 +01:00 |
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1a213363f1
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add group style to create an empty group directly
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2018-02-13 14:54:30 +01:00 |
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fcf552ffe1
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Merge branch 'patch-4' of https://github.com/abbatux/lammps into collected-small-changes
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2018-02-13 09:51:02 +01:00 |
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378c5071bf
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protect library interface from issuing lammps commands during run and minimize
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2018-02-12 14:26:05 -05:00 |
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f10c988903
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Merge branch 'master' into reax_dup
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2018-02-12 08:59:57 -07:00 |
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b9eaf98702
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avoid uninitialized memory access errors reports from valgrind with fix qeq
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2018-02-11 17:09:06 +01:00 |
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afd39eb9b8
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correctly represent, that the molecule summary refers to the largest type number and not the number of types
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2018-02-11 16:17:24 +01:00 |
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6efeab0f3a
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avoid segfault when using a hash as map on an empty system
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2018-02-10 20:40:02 +01:00 |
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7e78738c73
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patch 5Feb18
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2018-02-09 14:26:21 -07:00 |
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8a39ae8585
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remove dead code
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2018-02-09 17:32:42 +01:00 |
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3528f9ca27
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fix bugs in documentation and implementation of atom style mdpd
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2018-02-09 15:19:01 +01:00 |
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2e99e54e23
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Merge branch 'patch-2' of https://github.com/amilumas/lammps into collected-small-changes
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2018-02-09 14:44:11 +01:00 |
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a0de2f27a5
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avoid segfaults in USER-MESO by checking for required atom style flags
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2018-02-08 19:15:09 +01:00 |
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21fe88ffa8
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remove dead code in various neighbor list related source files
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2018-02-08 13:07:56 -05:00 |
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996c62f4e0
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fix bond/react: generalized classical chemical reactions
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2018-02-07 21:58:05 -07:00 |
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b49806d36a
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correct the logic for checking if fix is right
previously had incorrect logic for checking if fix is acceptable
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2018-02-07 16:35:49 -05:00 |
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669ae02a85
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apply pattern to ignore OPT package sources
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2018-02-06 16:57:27 +01:00 |
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1d403b2aa3
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Added warning to discourage use of group all and fixed some segfault cases
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2018-02-05 13:29:14 -07:00 |
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fa4c7fc664
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Merge pull request #781 from wmbrownIntel/user-intel-2018u1p2
USER-INTEL: Adding missing backslash for two Makefiles using Intel co…
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2018-02-02 14:51:23 -07:00 |
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401bfc52e1
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Merge pull request #798 from akohlmey/always-use-internal-xdr
Replace OS provided XDR support with bundled code
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2018-02-02 14:47:40 -07:00 |
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984fda5e78
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Merge pull request #797 from akohlmey/multifile-restart-bugfix
Address bug in multifile restart writing with step number included
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2018-02-02 14:47:09 -07:00 |
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196b3c81ef
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Merge pull request #796 from akohlmey/create-bonds-sanity-check
Sanity check on created/read-in bonds/angles/dihedrals/impropers
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2018-02-02 14:46:46 -07:00 |
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f4a79b4d8e
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Merge pull request #794 from akohlmey/tersoff-fixes
Consistent checking of Tersoff potential parameters
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2018-02-02 14:46:11 -07:00 |
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