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4b51719e67
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new 17Nov16 patch and stable
patch_17Nov2016
stable_17Nov2016
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2016-11-17 16:51:35 -07:00 |
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25d7be5f3d
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compute pressure doc change
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2016-11-17 16:11:30 -07:00 |
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74c0e4dd5c
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Merge pull request #278 from akohlmey/pair-agni
Implementation of the AGNI manybody potential
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2016-11-17 09:04:31 -07:00 |
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073e8a0524
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Merge pull request #276 from akohlmey/doc-updates
Small bugfixes and updates
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2016-11-17 09:02:27 -07:00 |
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5320bbf585
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Merge pull request #275 from andeplane/IP_VORONOI
Initializing pointers in VORONOI
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2016-11-17 09:01:46 -07:00 |
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4448819824
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Merge pull request #274 from andeplane/IP_POEMS
Initialize pointers in POEMS
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2016-11-17 09:01:37 -07:00 |
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300ac30332
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Merge pull request #273 from akohlmey/auto-memalign
turn on -DLAMMPS_MEMALIGN=64 automatically when USER-INTEL is installed
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2016-11-17 09:01:27 -07:00 |
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2535e44991
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Merge pull request #271 from akohlmey/tersoff-modc
pair style tersoff/mod/c
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2016-11-17 09:00:52 -07:00 |
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cdae794383
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Merge pull request #242 from andeplane/vashishta_kokkos
Added KOKKOS vashishta
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2016-11-17 09:00:03 -07:00 |
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8756a1017d
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Kokkos updates by Stan
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2016-11-17 08:58:22 -07:00 |
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22d93fe8fb
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add restrict to CCFLAGS for makefiles intended for intel compilers
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2016-11-16 14:31:10 -05:00 |
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57124b9b25
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update documentation metadata files for recent changes
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2016-11-12 09:18:21 -05:00 |
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03b3834fe3
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add documentation for pair style agni
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2016-11-12 09:07:42 -05:00 |
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d0124eac95
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optimized data access and using approximate exponential for USER-OMP version
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2016-11-12 08:36:27 -05:00 |
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5685131fe2
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add USER-OMP version of pair style agni
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2016-11-11 19:08:01 -05:00 |
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22fc92f9d8
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use special ev_tally() function suitable for this kind of force compute
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2016-11-11 18:32:55 -05:00 |
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b9770766a8
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add adatom and vacancy examples for AGNI pair style
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2016-11-11 18:19:29 -05:00 |
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9cc0c8badd
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error exit when requested element is not in potential file
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2016-11-11 18:10:57 -05:00 |
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6e1492a86c
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add potential file for pair style AGNI
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2016-11-11 18:10:26 -05:00 |
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9b0987d8c4
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first complete implementation of AGNI pair style
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2016-11-11 17:32:47 -05:00 |
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e453adaf81
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implemented parser for 1 element potential files
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2016-11-11 15:53:37 -05:00 |
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8e0fd88697
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add example demonstrating the use of fix addtorque
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2016-11-11 10:52:50 -05:00 |
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fdcabd7d1d
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fix addtorque is compatible with dynamic groups
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2016-11-11 09:01:18 -05:00 |
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c5c8c50e97
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initialize 'nper'
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2016-11-11 07:47:42 -05:00 |
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72b0841b28
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Merge branch 'doc-updates' of github.com:akohlmey/lammps into doc-updates
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2016-11-11 07:44:44 -05:00 |
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801111a7ab
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dummy framework implementation for AGNI pair style
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2016-11-10 15:00:36 -05:00 |
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bfc478c320
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simpler variant of the segfault workaround, that does not offend Clang c++.
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2016-11-10 14:12:02 -05:00 |
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2b75ee761d
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avoid segmentation fault, when creating a LAMMPS instance from the library interface. arg[] may be NULL.
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2016-11-10 13:28:32 -05:00 |
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352e177fcd
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Merge branch 'master' into small-fixes-and-updates
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2016-11-10 13:26:00 -05:00 |
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c20ee34c7b
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Initializing pointers in VORONOI
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2016-11-10 09:30:07 +01:00 |
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95a7f7160e
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Initialize pointers in POEMS
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2016-11-10 09:26:52 +01:00 |
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1f38e1a771
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Merge branch 'master' into doc-updates
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2016-11-09 18:18:05 -05:00 |
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9806da69f3
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Stan bug fixes for fix reaxc/bonds/kk
patch_9Nov2016
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2016-11-09 15:47:50 -07:00 |
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fec87c070d
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simplify compiling USER-INTEL package, by defaulting to -DLAMMPS_MEMALIGN=64 in case it is not set
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2016-11-09 16:53:39 -05:00 |
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3d3a99c082
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added missing potential for tersoff/mod/c
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2016-11-09 16:50:34 -05:00 |
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3e36ec3754
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remove unused class member
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2016-11-09 16:17:46 -05:00 |
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9ed5c4f0fa
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Merge branch 'master' into kokkos-vashishta
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2016-11-09 15:15:10 -05:00 |
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c55fd502e0
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correct typo in formula
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2016-11-09 15:04:24 -05:00 |
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71ee2ecaa1
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integrate pair style tersoff/mod/c contributed by Ganga P Purja Pun (GMU)
This includes docs, added testing and inclusion of USER-OMP support.
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2016-11-09 14:52:39 -05:00 |
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bfea3dce7d
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Merge pull request #268 from arielzn/born_dsf
pair styles born/coul/dsf and born/coul/dsf/cs added
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2016-11-09 11:57:09 -07:00 |
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eef862ee1c
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Merge pull request #267 from akohlmey/pager-help
use pager for help message, if connected to stdout
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2016-11-09 11:53:43 -07:00 |
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0cc2fbf1d6
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Merge pull request #266 from andeplane/IP_USER_OMP
Initializing pointers in USER-OMP
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2016-11-09 11:52:05 -07:00 |
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ae00666994
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Merge pull request #265 from andeplane/IP_DIFF_DPD
Initializing pointers in USER-DIFFRACTION and USER-DPD
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2016-11-09 11:51:53 -07:00 |
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51b3b5fb35
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Merge pull request #264 from andeplane/IP_SNAP_SRD
Initialize pointers in SNAP and SRD
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2016-11-09 11:51:44 -07:00 |
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176f2c3aa1
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Merge pull request #263 from andeplane/IP_RIGID_SHOCK
Initialize pointers in RIGID and SHOCK
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2016-11-09 11:51:36 -07:00 |
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3f71bfb185
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Merge pull request #262 from andeplane/IP_PERI_QEQ_REPLICA
Initializing pointers in PERI, QEQ and REPLICA
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2016-11-09 11:51:25 -07:00 |
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cf3ab51679
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Merge pull request #261 from andeplane/IP_MISC_MOLECULE
Initialized pointers in MISC and MOLECULE
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2016-11-09 11:51:09 -07:00 |
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59922f894b
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Merge pull request #260 from andeplane/IP_MANYBODY_MC
Initialize pointers in MANYBODY and MC
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2016-11-09 11:51:01 -07:00 |
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5e2b9d8bf3
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Merge pull request #259 from andeplane/IP_KSPACE
Initialize pointers in KSPACE
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2016-11-09 11:50:50 -07:00 |
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2d132cad6b
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Merge pull request #258 from andeplane/IP_GRANULAR
Initialize pointers in GRANULAR
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2016-11-09 11:50:41 -07:00 |
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