Diffusion lammps (master) History

History
master1af937e99d7124057b31dec…

Jul 22 2017

Update in.molecular
1af937e99d71
·Axel Kohlmeyer / GitHub on Jul 22 2017, 04:00.
Add a (contrived) molecular example for USER-QUIP
4e0a249e2779
·Max Veit on Jul 22 2017, 02:33.

Jul 19 2017

support QUIP wrapper API version query, relax hybrid restriction to allow…
52a1c54d500e
·Axel Kohlmeyer on Jul 19 2017, 19:17.
Update USER_QUIP docs to clarify use of "special_bonds"
fcf9607a6666
·Max Veit on Jul 19 2017, 18:47.

Jul 18 2017

fix off-by-one bug when copying strings
17aff29fe2e7
·Axel Kohlmeyer on Jul 18 2017, 21:48.
add various checks and improvements to identify incompatible uses and warn or…
f96b9e0dcf55
·Axel Kohlmeyer on Jul 18 2017, 21:48.
add workaround that allows pair style quip to work with -DLAMMPS_BIGBIG…
02572a4099a6
·Axel Kohlmeyer on Jul 18 2017, 20:41.
protect LAMMPS from calling incompatible QUIP library with -DLAMMPS_BIGBIG
085cbee1163d
·Axel Kohlmeyer on Jul 18 2017, 17:17.

Jul 17 2017

Modified the quip/lammps interface to pass lammps atom ids
bda07301693a
·Max Veit on Jul 17 2017, 17:55.

Jul 15 2017

Merge pull request #577 from v0i0/airebo-kim-difference
cc9b3864bff6
·sjplimp / GitHub on Jul 15 2017, 00:22.

Jul 14 2017

AIREBO: Add doc about OpenKIM issue
e5405cdb0477
·Markus Hoehnerbach on Jul 14 2017, 17:57.

Jul 13 2017

Merge pull request #563 from akohlmey/airebo-example
9988030409f9
·sjplimp / GitHub on Jul 13 2017, 21:12.
Merge pull request #561 from v0i0/fix-airebo-various
fc36754ca22a
·sjplimp / GitHub on Jul 13 2017, 21:10.
Merge pull request #574 from lammps/snap-virial
3a46c34c2fa3
·sjplimp / GitHub on Jul 13 2017, 21:07.
Merge pull request #572 from junghans/data2xmovie
983eb0e80dab
·sjplimp / GitHub on Jul 13 2017, 19:27.
Merge pull request #571 from hasanmetin/reaxc-omp-credits-update
fc6c10c9a98a
·sjplimp / GitHub on Jul 13 2017, 19:27.
Merge pull request #570 from akohlmey/collected-small-changes
a3a0c9b144c5
·sjplimp / GitHub on Jul 13 2017, 19:26.
Merge pull request #569 from ellio167/kim-install-py
b64849d5748e
·sjplimp / GitHub on Jul 13 2017, 19:24.
Merge pull request #568 from akohlmey/fix_gcmc_parallel_workaround
e58bcd8b4aa4
·sjplimp / GitHub on Jul 13 2017, 19:23.
Merge pull request #566 from akohlmey/compute_rdf_dynamic
ef2f4980e9dd
·sjplimp / GitHub on Jul 13 2017, 19:23.
Merge pull request #560 from aershadinia/master
d3a45f6d5057
·sjplimp / GitHub on Jul 13 2017, 19:22.
changes to SNAP virial from Aidan
d0cc1dfbb80c
·Steve Plimpton on Jul 13 2017, 19:19.
fix off-by-one memory allocation bug
de8d417aeccd
·Axel Kohlmeyer on Jul 13 2017, 16:55.
remove useless and incorrect neighbor list request in fix qeq/comb/omp
0af9203fdc99
·Axel Kohlmeyer on Jul 13 2017, 00:32.
fix possible uninitialized data access with pppm and pppm/disp
c24fca61f37a
·Axel Kohlmeyer on Jul 13 2017, 00:14.
avoid accessing uninitialized data when exiting LAMMPS early
01e848387ac8
·Axel Kohlmeyer on Jul 13 2017, 00:00.

Jul 12 2017

avoid small memory leak with USER-REAXC + USER-OMP, spotted by GCC's address…
734729b0a4d5
·Axel Kohlmeyer on Jul 12 2017, 23:27.
update src/.gitignore for fix wall*/ees sources
a419c7c57c52
·Axel Kohlmeyer on Jul 12 2017, 17:40.
fix enforce2d has to be defined after fixes with enforce2d_flag set
69d97fa60cf0
·Axel Kohlmeyer on Jul 12 2017, 17:26.
avoid segfault when calling enforce2d before langevin data has been initialized
a9ff593763c7
·Axel Kohlmeyer on Jul 12 2017, 15:48.
remove absolutely last reference to xmovie
ddc96213255a
·Axel Kohlmeyer on Jul 12 2017, 00:30.
tools/Makefile: remove remains of data2xmovie
f717a70638f9
·Christoph Junghans on Jul 12 2017, 00:16.

Jul 11 2017

whitspace cleanup
f7f4a24930ba
·Axel Kohlmeyer on Jul 11 2017, 21:01.
combine citeme.log entry for pair reax/c/omp and fix qeq/reax/omp
338fc2897073
·Axel Kohlmeyer on Jul 11 2017, 20:59.
updated the credits and citations for pair style reaxc/omp and qeq/reax/omp
5a1e020bf01c
·H. Metin Aktulga on Jul 11 2017, 17:05.
clarify explanation of body style molecule in rigid fixes
c8939d8df6da
·Axel Kohlmeyer on Jul 11 2017, 15:43.
Fixed shebang and renamed to lib/kim/Install.py
e30c5fc9560c
·Ryan S. Elliott on Jul 11 2017, 04:05.
Updated lib/kim/README file to go along with new install.py
c29e8fba9bd0
·Ryan S. Elliott on Jul 11 2017, 00:00.

Jul 10 2017

Finalized code for lib/kim/install.py
8d592f4b9e43
·Ryan S. Elliott on Jul 10 2017, 23:43.
mention restriction for use with fix shake or fix rigid in fix gcmc docs
c9a0d38a3eff
·Axel Kohlmeyer on Jul 10 2017, 23:34.
white space cleanup
b5e9e90bb66d
·Axel Kohlmeyer on Jul 10 2017, 23:21.
disallow MC moves with fix rigid and fix shake active. update examples and add…
92395e9bb412
·Axel Kohlmeyer on Jul 10 2017, 23:19.

Jul 7 2017

add support for recomputing normalization factors and finite size correction…
fe888e462219
·Axel Kohlmeyer on Jul 7 2017, 21:39.

Jul 6 2017

Further work on lib/kim/install.py
b0be8b24eac9
·Ryan S. Elliott on Jul 6 2017, 22:50.
Add install.py and update config for kim lib
16fc2d6fe179
·Ryan S. Elliott on Jul 6 2017, 22:49.
make example input / output conform with LAMMPS conventions (no dump files, no…
7193fffe0d1c
·Axel Kohlmeyer on Jul 6 2017, 22:08.
patch 6Jul17
433937994877
·Steve Plimpton on Jul 6 2017, 21:58.
update fix wall/ees and wall/region/ees file to conform more to common…
23925b3a57fc
·Axel Kohlmeyer on Jul 6 2017, 20:47.
integrate fix wall/ees and wall/region/ees into doc system
423e3b6389dc
·Axel Kohlmeyer on Jul 6 2017, 20:45.
Merge pull request #564 from lammps/fix-external
87af3b1fd982
·sjplimp / GitHub on Jul 6 2017, 16:58.
Merged two doc files
8be6d5bfd841
·Abdoreza Ershadinia / GitHub on Jul 6 2017, 13:21.
Delete "fix_wall_region_ees.txt"
a62eb43791da
·Abdoreza Ershadinia / GitHub on Jul 6 2017, 13:20.
Deleted "fix wall/region/ees" doc file
33be51af5432
·Abdoreza Ershadinia / GitHub on Jul 6 2017, 13:19.
some edits to make examples more illustrative.
47649ff50f3a
·Abdo on Jul 6 2017, 08:35.
whitespace cleanup
042397120500
·Axel Kohlmeyer on Jul 6 2017, 06:24.
remove code without effect
4ee7c6f5caa8
·Axel Kohlmeyer on Jul 6 2017, 06:23.
correct comment for Fix::ev_setup()
7f63c09667ff
·Axel Kohlmeyer on Jul 6 2017, 04:35.
fix bug reported by richard berger via https://ci.lammps.
a5234d7aeaf5
·Axel Kohlmeyer on Jul 6 2017, 04:34.

Jul 5 2017

add polyethylene airebo example for future reference
fa469ae1d0b2
·Axel Kohlmeyer on Jul 5 2017, 23:44.
Fix sigcut class variable actually used
e493b6a648b2
·Markus Hoehnerbach on Jul 5 2017, 22:52.
Merge pull request #562 from lammps/fix-external
be8360ac4bd8
·sjplimp / GitHub on Jul 5 2017, 22:46.
make old_velocities allocation safer while retaining the test for nlocal
4de9cec1b63b
·Axel Kohlmeyer on Jul 5 2017, 22:22.
remove unused variables to silence compiler warnings
8c3f6947ad48
·Axel Kohlmeyer on Jul 5 2017, 22:19.
simplify parsing of optional arguments
894e0c3cf506
·Axel Kohlmeyer on Jul 5 2017, 22:19.
remove dead code
09ad29342555
·Axel Kohlmeyer on Jul 5 2017, 21:04.
safer handling of processors w/o local atoms
e625e7917190
·Axel Kohlmeyer on Jul 5 2017, 21:04.
changes requested by @sjplimp
f1088a5003dd
·Axel Kohlmeyer on Jul 5 2017, 21:03.
adjust EES wall input example to print out some thermodynamic info that can be…
d451dbb1a079
·Axel Kohlmeyer on Jul 5 2017, 19:54.
coding style and whitespace cleanup to match LAMMPS style
6eddc1a2ee77
·Axel Kohlmeyer on Jul 5 2017, 18:33.
Updated credits
1bf1cb150fae
·Markus Hoehnerbach on Jul 5 2017, 18:26.
additional fix external hooks for calling programs
ea4f16bd79df
·Steve Plimpton on Jul 5 2017, 18:01.
fixed a typo
9fa4588eb720
·Abdoreza Ershadinia / GitHub on Jul 5 2017, 16:46.
Merge branch 'master' of https://github.com/aershadinia/lammps hello
f5440a777b7d
·Abdo on Jul 5 2017, 16:25.
Merge branch 'master' of https://github.com/aershadinia/lammps
92831f185b3f
·Abdo on Jul 5 2017, 16:23.
Examples moved
8e279d4ec84e
·Abdo on Jul 5 2017, 16:16.
Restrictions Added
cbd8f997548f
·Abdoreza Ershadinia / GitHub on Jul 5 2017, 16:15.
Restrictions Added
b720f391637b
·Abdoreza Ershadinia / GitHub on Jul 5 2017, 16:15.
Sync AIREBO USER-OMP implementation.
ff761d639a78
·Markus Hoehnerbach on Jul 5 2017, 15:29.
AIREBO Fix Credits
d2f7f4843a7c
·Markus Hoehnerbach on Jul 5 2017, 15:16.
Feature: AIREBO parametrize cutoff switching
7e42af18bc68
·Markus Hoehnerbach on Jul 5 2017, 15:11.
Fix AIREBO missing derivative in bondorderLJ
74d63c24fd34
·Markus Hoehnerbach on Jul 5 2017, 14:51.
Proper spline coefficient calculation for AIREBO
769870cfc957
·Markus Hoehnerbach on Jul 5 2017, 12:55.
Added reference to example directory.
e0521f27b42d
·Abdoreza Ershadinia / GitHub on Jul 5 2017, 08:08.
Add reference to example
5eb5391b20c7
·Abdoreza Ershadinia / GitHub on Jul 5 2017, 08:06.
Files Added to MISC
d3b8e688c972
·Abdo on Jul 5 2017, 07:57.
deleteing USER-EES
67d474df2a5d
·Abdo on Jul 5 2017, 07:39.

Jul 3 2017

Merge pull request #559 from lammps/fortran3
d0a397d6cb2e
·sjplimp / GitHub on Jul 3 2017, 22:50.
3rd variant of Fortran wrapper for DFTB+ calling LAMMPS
f670dba3d019
·Steve Plimpton on Jul 3 2017, 22:24.
Merge pull request #524 from martok/package-meamc
6fc0a94e8783
·sjplimp / GitHub on Jul 3 2017, 20:30.
Merge pull request #558 from lammps/intel
5c0c8bb4cdbc
·sjplimp / GitHub on Jul 3 2017, 20:25.
Merge pull request #544 from akohlmey/tip4p-triclinic
9eeb97b039f7
·sjplimp / GitHub on Jul 3 2017, 20:24.
add authors tag to pull request template
9ca9b5e2ffbd
·Axel Kohlmeyer on Jul 3 2017, 18:06.
correct example inputs for recent changes to create_bonds command
db73eca29f59
·Axel Kohlmeyer on Jul 3 2017, 17:43.
make USER-INTEL compilable again with gcc and without OpenMP active
2d1941ed9b16
·Axel Kohlmeyer on Jul 3 2017, 17:33.
memory allocation bugfix for USER-INTEL pppm from M Brown
e634c5a2dec8
·Steve Plimpton on Jul 3 2017, 16:53.

Jul 2 2017

remove some dead code and prune argument lists accordingly
22f3db472321
·Axel Kohlmeyer on Jul 2 2017, 00:16.

Jul 1 2017

remove unused variables
a1574fc03d87
·Axel Kohlmeyer on Jul 1 2017, 23:55.
avoid repeated computation of deltaik and deltajk, calls to pow()
d68fb1cbb82d
·Axel Kohlmeyer on Jul 1 2017, 23:49.
another speedup by folding dsij() into meam_force()
060e32973ef9
·Axel Kohlmeyer on Jul 1 2017, 23:07.
fold screen() function into getscreen() and avoid some repeated operations
a4a15f24bdc1
·Axel Kohlmeyer on Jul 1 2017, 00:44.

Historymaster1af937e99d7124057b31dec…

Jul 22 2017

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Jul 2 2017

Jul 1 2017

History
master1af937e99d7124057b31dec…