d0cc1dfbb8
changes to SNAP virial from Aidan
2017-07-13 11:19:35 -06:00
de8d417aec
fix off-by-one memory allocation bug
2017-07-13 10:55:13 -04:00
0af9203fdc
remove useless and incorrect neighbor list request in fix qeq/comb/omp
2017-07-12 18:32:04 -04:00
6b19016deb
cmake: initial commit
2017-07-12 16:23:38 -06:00
c24fca61f3
fix possible uninitialized data access with pppm and pppm/disp
2017-07-12 18:14:11 -04:00
01e848387a
avoid accessing uninitialized data when exiting LAMMPS early
2017-07-12 18:00:38 -04:00
734729b0a4
avoid small memory leak with USER-REAXC + USER-OMP, spotted by GCC's address sanitizer
2017-07-12 17:27:49 -04:00
a419c7c57c
update src/.gitignore for fix wall*/ees sources
2017-07-12 11:40:35 -04:00
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
2017-07-12 11:26:16 -04:00
a9ff593763
avoid segfault when calling enforce2d before langevin data has been initialized
2017-07-12 09:48:07 -04:00
ddc9621325
remove absolutely last reference to xmovie
2017-07-11 18:30:41 -04:00
f717a70638
tools/Makefile: remove remains of data2xmovie
...
data2xmovie was removed in e110d6961a
2017-07-11 16:16:03 -06:00
f7f4a24930
whitspace cleanup
2017-07-11 15:01:15 -04:00
338fc28970
combine citeme.log entry for pair reax/c/omp and fix qeq/reax/omp
2017-07-11 14:59:08 -04:00
5a1e020bf0
updated the credits and citations for pair style reaxc/omp and qeq/reax/omp
2017-07-11 08:05:36 -07:00
c8939d8df6
clarify explanation of body style molecule in rigid fixes
2017-07-11 09:43:54 -04:00
cdac5f496c
Built 3-body short neighbor list for the 3-body kernels using per-pair cutoffs for vashishta gpu style
2017-07-11 00:13:56 -05:00
8c9db3ea00
Built 2-body short neighbor list and used for 2-body kernels in tersoff gpu styles
2017-07-10 23:50:21 -05:00
e30c5fc956
Fixed shebang and renamed to lib/kim/Install.py
2017-07-10 21:05:29 -05:00
c29e8fba9b
Updated lib/kim/README file to go along with new install.py
2017-07-10 17:00:30 -05:00
8d592f4b9e
Finalized code for lib/kim/install.py
2017-07-10 16:43:23 -05:00
c9a0d38a3e
mention restriction for use with fix shake or fix rigid in fix gcmc docs
2017-07-10 17:34:00 -04:00
b5e9e90bb6
white space cleanup
2017-07-10 17:21:20 -04:00
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
ea2b01e83b
Refactored 3-body gpu styles to remove code duplication
2017-07-08 20:17:31 -05:00
34fe2273f6
Added short neighbor list implementation for tersoff/zbl/gpu and tersoff/mod/gpu
2017-07-08 14:59:48 -05:00
77c60189b8
Minor cleanups for tersoff/gpu
2017-07-08 14:43:53 -05:00
1c6533e53d
Working on short neighbor list for tersoff/gpu
2017-07-08 14:15:26 -05:00
68206079da
Supported short neighbor lists for 3-body kernels in sw/gpu and vashishta/gpu
2017-07-07 16:47:24 -05:00
71ddcaf0b6
whitespace cleanup
2017-07-07 15:50:19 -04:00
fe888e4622
add support for recomputing normalization factors and finite size correction during
2017-07-07 15:39:25 -04:00
b0be8b24ea
Further work on lib/kim/install.py
2017-07-06 15:50:03 -05:00
16fc2d6fe1
Add install.py and update config for kim lib
2017-07-06 15:49:58 -05:00
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
4339379948
patch 6Jul17
2017-07-06 13:58:26 -06:00
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
423e3b6389
integrate fix wall/ees and wall/region/ees into doc system
2017-07-06 14:45:51 -04:00
87af3b1fd9
Merge pull request #564 from lammps/fix-external
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bugfix for fix msst
2017-07-06 08:58:20 -06:00
8be6d5bfd8
Merged two doc files
2017-07-06 20:21:55 +09:00
a62eb43791
Delete "fix_wall_region_ees.txt"
2017-07-06 20:20:12 +09:00
33be51af54
Deleted "fix wall/region/ees" doc file
2017-07-06 20:19:40 +09:00
47649ff50f
some edits to make examples more illustrative.
2017-07-06 15:35:06 +09:00
0423971205
whitespace cleanup
2017-07-06 00:24:00 -04:00
4ee7c6f5ca
remove code without effect
2017-07-06 00:23:50 -04:00
7f63c09667
correct comment for Fix::ev_setup()
2017-07-05 22:35:58 -04:00
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
fa469ae1d0
add polyethylene airebo example for future reference
2017-07-05 17:44:18 -04:00
e493b6a648
Fix sigcut class variable actually used
2017-07-05 22:52:29 +02:00
be8360ac4b
Merge pull request #562 from lammps/fix-external
...
additional fix external hooks for calling programs
2017-07-05 14:46:10 -06:00
4de9cec1b6
make old_velocities allocation safer while retaining the test for nlocal
2017-07-05 16:22:39 -04:00
