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12732 Commits

Author SHA1 Message Date
sjplimp 983eb0e80d Merge pull request #572 from junghans/data2xmovie 
tools/Makefile: remove remains of data2xmovie
 2017-07-13 11:27:46 -06:00
sjplimp fc6c10c9a9 Merge pull request #571 from hasanmetin/reaxc-omp-credits-update 
updated the credits and citations for pair style reaxc/omp and qeq/reax/omp
 2017-07-13 11:27:18 -06:00
sjplimp a3a0c9b144 Merge pull request #570 from akohlmey/collected-small-changes 
Collected small changes
 2017-07-13 11:26:47 -06:00
sjplimp b64849d574 Merge pull request #569 from ellio167/kim-install-py 
Kim install py
 2017-07-13 11:24:43 -06:00
sjplimp e58bcd8b4a Merge pull request #568 from akohlmey/fix_gcmc_parallel_workaround 
Workaround for data corruption when using fix gcmc in parallel with shake or fix rigid
 2017-07-13 11:23:49 -06:00
sjplimp ef2f4980e9 Merge pull request #566 from akohlmey/compute_rdf_dynamic 
Dynamic group and normalization support for compute rdf
 2017-07-13 11:23:22 -06:00
sjplimp d3a45f6d50 Merge pull request #560 from aershadinia/master 
EES wall potential
 2017-07-13 11:22:47 -06:00
Axel Kohlmeyer de8d417aec fix off-by-one memory allocation bug 2017-07-13 10:55:13 -04:00
Axel Kohlmeyer 0af9203fdc remove useless and incorrect neighbor list request in fix qeq/comb/omp 2017-07-12 18:32:04 -04:00
Axel Kohlmeyer c24fca61f3 fix possible uninitialized data access with pppm and pppm/disp 2017-07-12 18:14:11 -04:00
Axel Kohlmeyer 01e848387a avoid accessing uninitialized data when exiting LAMMPS early 2017-07-12 18:00:38 -04:00
Axel Kohlmeyer 734729b0a4 avoid small memory leak with USER-REAXC + USER-OMP, spotted by GCC's address sanitizer 2017-07-12 17:27:49 -04:00
Axel Kohlmeyer a419c7c57c update src/.gitignore for fix wall*/ees sources 2017-07-12 11:40:35 -04:00
Axel Kohlmeyer 69d97fa60c fix enforce2d has to be defined after fixes with enforce2d_flag set 
this check currently only applies to rigid fixes and is needed
so that their respective enforce2d function is called _after_
the post force functions. this is required in combination with
commit a9ff593763 to allow rigid
fixes use the langevin option correctly for 2d systems
 2017-07-12 11:26:16 -04:00
Axel Kohlmeyer a9ff593763 avoid segfault when calling enforce2d before langevin data has been initialized 2017-07-12 09:48:07 -04:00
Axel Kohlmeyer ddc9621325 remove absolutely last reference to xmovie 2017-07-11 18:30:41 -04:00
Christoph Junghans f717a70638 tools/Makefile: remove remains of data2xmovie 
data2xmovie was removed in e110d6961a
 2017-07-11 16:16:03 -06:00
Axel Kohlmeyer f7f4a24930 whitspace cleanup 2017-07-11 15:01:15 -04:00
Axel Kohlmeyer 338fc28970 combine citeme.log entry for pair reax/c/omp and fix qeq/reax/omp 2017-07-11 14:59:08 -04:00
H. Metin Aktulga 5a1e020bf0 updated the credits and citations for pair style reaxc/omp and qeq/reax/omp 2017-07-11 08:05:36 -07:00
Axel Kohlmeyer c8939d8df6 clarify explanation of body style molecule in rigid fixes 2017-07-11 09:43:54 -04:00
Ryan S. Elliott e30c5fc956 Fixed shebang and renamed to lib/kim/Install.py 2017-07-10 21:05:29 -05:00
Ryan S. Elliott c29e8fba9b Updated lib/kim/README file to go along with new install.py 2017-07-10 17:00:30 -05:00
Ryan S. Elliott 8d592f4b9e Finalized code for lib/kim/install.py 2017-07-10 16:43:23 -05:00
Axel Kohlmeyer c9a0d38a3e mention restriction for use with fix shake or fix rigid in fix gcmc docs 2017-07-10 17:34:00 -04:00
Axel Kohlmeyer b5e9e90bb6 white space cleanup 2017-07-10 17:21:20 -04:00
Axel Kohlmeyer 92395e9bb4 disallow MC moves with fix rigid and fix shake active. update examples and add shake example 2017-07-10 17:19:37 -04:00
Axel Kohlmeyer fe888e4622 add support for recomputing normalization factors and finite size correction during 2017-07-07 15:39:25 -04:00
Ryan S. Elliott b0be8b24ea Further work on lib/kim/install.py 2017-07-06 15:50:03 -05:00
Ryan S. Elliott 16fc2d6fe1 Add install.py and update config for kim lib 2017-07-06 15:49:58 -05:00
Axel Kohlmeyer 7193fffe0d make example input / output conform with LAMMPS conventions (no dump files, no log command) and update reference outputs 2017-07-06 16:08:25 -04:00
Steve Plimpton 4339379948 patch 6Jul17 2017-07-06 13:58:26 -06:00
Axel Kohlmeyer 23925b3a57 update fix wall/ees and wall/region/ees file to conform more to common formatting 
also fix some typos and formatting issues
 2017-07-06 14:47:44 -04:00
Axel Kohlmeyer 423e3b6389 integrate fix wall/ees and wall/region/ees into doc system 2017-07-06 14:45:51 -04:00
sjplimp 87af3b1fd9 Merge pull request #564 from lammps/fix-external 
bugfix for fix msst
 2017-07-06 08:58:20 -06:00
Abdoreza Ershadinia 8be6d5bfd8 Merged two doc files 2017-07-06 20:21:55 +09:00
Abdoreza Ershadinia a62eb43791 Delete "fix_wall_region_ees.txt" 2017-07-06 20:20:12 +09:00
Abdoreza Ershadinia 33be51af54 Deleted "fix wall/region/ees" doc file 2017-07-06 20:19:40 +09:00
Abdo 47649ff50f some edits to make examples more illustrative. 2017-07-06 15:35:06 +09:00
Axel Kohlmeyer 0423971205 whitespace cleanup 2017-07-06 00:24:00 -04:00
Axel Kohlmeyer 4ee7c6f5ca remove code without effect 2017-07-06 00:23:50 -04:00
Axel Kohlmeyer 7f63c09667 correct comment for Fix::ev_setup() 2017-07-05 22:35:58 -04:00
Axel Kohlmeyer a5234d7aea fix bug reported by richard berger via https://ci.lammps.org/job/lammps/job/master/job/regression/160/testReport/junit/examples/msst/msst/ 2017-07-05 22:34:34 -04:00
sjplimp be8360ac4b Merge pull request #562 from lammps/fix-external 
additional fix external hooks for calling programs
 2017-07-05 14:46:10 -06:00
Axel Kohlmeyer 4de9cec1b6 make old_velocities allocation safer while retaining the test for nlocal 2017-07-05 16:22:39 -04:00
Axel Kohlmeyer 09ad293425 remove dead code 2017-07-05 15:04:35 -04:00
Axel Kohlmeyer e625e79171 safer handling of processors w/o local atoms 2017-07-05 15:04:27 -04:00
Axel Kohlmeyer f1088a5003 changes requested by @sjplimp 2017-07-05 15:03:58 -04:00
Axel Kohlmeyer d451dbb1a0 adjust EES wall input example to print out some thermodynamic info that can be used for testing 2017-07-05 13:54:56 -04:00
Axel Kohlmeyer 6eddc1a2ee coding style and whitespace cleanup to match LAMMPS style 2017-07-05 12:33:41 -04:00