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20760 Commits

Author SHA1 Message Date
wverestek 5a9cc9e380 updated log files 2020-04-24 09:35:32 +02:00
Christoph Junghans 68dd6d0f19 cmake: move kim-api detection to cmake config 2020-04-23 09:20:38 -06:00
Christoph Junghans 623f03e322 cmake: add support for latte super-build 2020-04-22 14:21:34 -06:00
Axel Kohlmeyer fc10e885b2
make description of eflux as a variable less convoluted 2020-04-22 08:13:27 -04:00
Axel Kohlmeyer 73bf1874c5
update code owner entry for fix bond/react 2020-04-22 08:12:56 -04:00
wverestek e321719558 Merge branch 'master' of https://github.com/wverestek/lammps 2020-04-22 14:09:55 +02:00
wverestek 34d73a3c67
wrong script. 2020-04-22 14:10:43 +02:00
wverestek 1751a27ff6 removing example script from nylon melt and adding to tiny nylon 2020-04-22 14:07:11 +02:00
Axel Kohlmeyer 48ab70f9ee
avoid segfault when using compute_scalar() on the initial step and no scaling has yet been done. 2020-04-22 07:30:06 -04:00
wverestek 0288bb4b6b small modification to fix bond/react to allow equal style variables as probability o 
On branch master
Your branch is up to date with 'origin/master'.

Changes to be committed:
	modified:   doc/src/fix_bond_react.rst
	new file:   examples/USER/reaction/nylon,6-6_melt/in.large_nylon_melt_variable_probability
	modified:   src/USER-REACTION/fix_bond_react.cpp
	modified:   src/USER-REACTION/fix_bond_react.h
 2020-04-22 13:27:10 +02:00
Axel Kohlmeyer 5eccaecf9b
use #include <cstdint> now that we require C++11 2020-04-21 19:31:57 -04:00
Axel Kohlmeyer db4c6e4056
update include file conventions since we no longer require C++98 for LAMMPS core files 2020-04-21 19:31:18 -04:00
Axel Kohlmeyer 0f9d8efe69
state in external Kokkos error message the version 3.1 or later is required 2020-04-21 12:50:27 -04:00
Axel Kohlmeyer ea31fc11a6
add more explicit note about lack of support for pair styles in compute centroid/stress/atom 2020-04-21 12:44:13 -04:00
Axel Kohlmeyer 9f923c51f8
update singularity definition files for ubuntu variants to enable more LAMMPS build options and features 2020-04-21 12:07:34 -04:00
Axel Kohlmeyer 3c144600a5
update Kokkos related documentation for Kokkos 3.1 and refactor build info a bit 2020-04-21 11:46:16 -04:00
Axel Kohlmeyer 2348d6db62
use HOSTARCH/HOST instead of CPUARCH/CPU to better distinguish from GPUARCH/GPU 2020-04-21 08:30:16 -04:00
Axel Kohlmeyer 729646d7b5
update table of Kokkos supported archs and indicate HOST/GPU designation 2020-04-21 08:27:00 -04:00
Axel Kohlmeyer 2ac7bfc9cf
rephrase note about kernel JIT recompilation and Kepler vs. the rest compatibility 2020-04-21 08:26:01 -04:00
Axel Kohlmeyer 0711232e5b
Merge pull request #2000 from akohlmey/polymorphic-update 
Update for pair style polymorphic from Xiaowang Zhou
 2020-04-20 17:14:47 -04:00
Axel Kohlmeyer 0dfb1329be
we must not write out per-type pair cutoff when long-range LJ is enabled 2020-04-20 16:56:09 -04:00
Axel Kohlmeyer 1c15ba88f3
need to copy maxspecial and "extra" data to do a proper recreation 2020-04-20 15:27:30 -04:00
Ryan S. Elliott 91153eaa1a Added changes to support SMs setting charges in kim_interactions 2020-04-20 13:15:25 -05:00
Axel Kohlmeyer dcc074215d
fix inconsistent memory allocate/free 2020-04-20 06:04:33 -04:00
Axel Kohlmeyer 42203bbc35
fix two more typos 2020-04-19 16:37:52 -04:00
Axel Kohlmeyer a7391d1e36
small corrections/updates for the polymorphic pair style docs 2020-04-18 10:14:38 -04:00
Trung Nguyen 1599d98425 Fixed the doc page for fix wall/body/polyhedron 2020-04-17 13:33:47 -05:00
Stan Moore d3498591f3 Merge branch 'master' of github.com:lammps/lammps into kk_3.1 2020-04-17 12:01:32 -06:00
Stan Moore 822c396e3a Work around Kokkos issue 2020-04-17 11:30:43 -06:00
Axel Kohlmeyer ba66f05a04
some reformatting and minor cleanup of the documentation 2020-04-16 19:14:42 -04:00
Axel Kohlmeyer 42a59921f9
fix spelling issues 2020-04-16 19:04:26 -04:00
Axel Kohlmeyer 21e9db6bdf
Merge branch 'master' into polymorphic-update 2020-04-16 18:18:41 -04:00
Axel Kohlmeyer 4fa0186b68
update docs to cleanly translate 2020-04-16 18:17:38 -04:00
Axel Kohlmeyer 0766350838
Merge pull request #2003 from stanmoore1/dpd_error 
Remove unnecessary error check in USER-DPD fix rx
 2020-04-16 16:49:29 -04:00
Axel Kohlmeyer 8c54507371
forward Kokkos library variables from CMake configuration for LAMMPS to the downloaded Kokkos library build 2020-04-16 16:46:27 -04:00
Axel Kohlmeyer 850bee2331
update KOKKOS.cmake for Kokkos 3.1. no more patch needed. 2020-04-16 15:39:53 -04:00
Axel Kohlmeyer b3c7c1f93c
utils.h is not used anymore 2020-04-16 15:13:21 -04:00
Stan Moore 348118317c Update Kokkos docs 2020-04-16 12:36:43 -06:00
Stan Moore f8f69996eb Remove obsolete note 2020-04-16 11:49:03 -06:00
Axel Kohlmeyer 19ac94e9a3
remove @timmattox as a code owner of USER-DPD 2020-04-16 13:15:41 -04:00
Stan Moore ba8d043c7e Update Kokkos library in LAMMPS to v3.1 2020-04-16 09:06:08 -06:00
Stan Moore ca64c461ff Remove unnecessary error check in USER-DPD fix rx 2020-04-16 08:19:50 -06:00
Axel Kohlmeyer fa6922a182
Merge pull request #1994 from akohlmey/next_lammps_version 
Update version string for next patch release
 2020-04-15 16:09:52 -04:00
Axel Kohlmeyer bc3fe80b28
Merge pull request #1997 from giacomofiorin/lepton-windows-defines 
Defines to build and link the Lepton library with MSVC
 2020-04-15 15:56:48 -04:00
Axel Kohlmeyer 4c870be433
Merge pull request #1957 from david-castillo/restrain_lbound 
add moving bond restraints and a lower bound only bond restraint
 2020-04-15 14:45:07 -04:00
Axel Kohlmeyer c5f6b5c687
one more whitespace fix 2020-04-15 14:29:37 -04:00
Axel Kohlmeyer adf9602ae3
whitespace fix 2020-04-15 14:26:37 -04:00
Axel Kohlmeyer 01f97f1936
Merge branch 'master' into restrain_lbound 2020-04-15 14:24:47 -04:00
Axel Kohlmeyer 45aa6bd3b8
add @giacomofiorin as code owner for USER-COLVARS.cmake 2020-04-15 14:22:29 -04:00
Axel Kohlmeyer 6bac08322c
Merge pull request #1999 from ellio167/kim_match_pairs 
Add support for "internal" kim_match_pairs command
 2020-04-15 12:43:34 -04:00