Diffusion lammps (master) History

lammps/examples
mastera34c935e207beec4304fe39…

May 17 2017

update log files in python pair style example
a34c935e207b
·Axel Kohlmeyer on May 17 2017, 14:00.
update log files for pair style python examples
13e16dc3f14a
·Axel Kohlmeyer on May 17 2017, 13:52.
simplify class names in pair style python examples. add SPC/E water example
96f0a82aa5ad
·Axel Kohlmeyer on May 17 2017, 13:48.
Change how a Python pair style is loaded
7caf6cf459d3
·Richard Berger on May 17 2017, 05:29.

May 16 2017

Minor coefficient lookup improvement
14f3deed6b83
·Richard Berger on May 16 2017, 00:43.

May 15 2017

Use in syntax for key lookup for Python 3 compatibility
93cc6f4a5def
·Richard Berger on May 15 2017, 23:34.
provide reference output for python pair style inputs
6a1f7e61f2af
·Axel Kohlmeyer on May 15 2017, 06:25.
some example input file tweaks
df55a90ef666
·Axel Kohlmeyer on May 15 2017, 06:22.
completed lj parameter set and compute functions for melt example
f484ab6dfb9c
·Axel Kohlmeyer on May 15 2017, 06:14.
make melt input consistent with melt example again
86283c6309ad
·Axel Kohlmeyer on May 15 2017, 06:13.
first few pieces of pair style python
34cc3946b8d9
·Axel Kohlmeyer on May 15 2017, 00:29.

May 12 2017

Merge pull request #478 from akohlmey/add-python-source-cmd
06c151421c4f
·sjplimp / GitHub on May 12 2017, 21:28.
Allow fix python to only execute every N steps
c4d0f0709331
·Richard Berger on May 12 2017, 06:29.
Implement fix python mentioned in issue #454
110bb79b14cc
·Richard Berger on May 12 2017, 05:50.

May 11 2017

rename some USER/misc dirs
7c3b8e014c7b
·Steve Plimpton on May 11 2017, 18:15.
Merge pull request #474 from rbberger/dump_vtk_fixes
d7f54464c628
·sjplimp / GitHub on May 11 2017, 17:25.
Merge pull request #466 from DallasTrinkle/meam-spline-multicomponent
deff6ffaac3b
·sjplimp / GitHub on May 11 2017, 17:22.
Added two examples of using the VTK dump style
4ecf876a6453
·Richard Berger on May 11 2017, 01:52.

May 9 2017

add a couple of simple example single/multi-elment inputs for meam/spline pair…
d0da0639f02b
·Axel Kohlmeyer on May 9 2017, 21:51.

May 6 2017

Merge remote-tracking branch 'upstream/master' into python_refactoring
f8af7edf927b
·Richard Berger on May 6 2017, 22:00.

May 4 2017

new Section package and start doc pages and build scripts
addd87c0f7a4
·Steve Plimpton on May 4 2017, 19:22.

Apr 27 2017

rename examples folder for USER-CGSDK package
949d61e01eda
·Axel Kohlmeyer on Apr 27 2017, 01:26.

Apr 13 2017

patch 13Apr17
2f32fb7f8bda
·Steve Plimpton on Apr 13 2017, 19:19.

Apr 12 2017

Add Python 3 compatibility to PYTHON package
9a027a01daf8
·Richard Berger on Apr 12 2017, 02:24.

Apr 11 2017

patch 11Apr17
4da8c1c4e2be
·Steve Plimpton on Apr 11 2017, 17:00.

Mar 28 2017

Merge pull request #437 from ohenrich/user-cgdna
9f6e126a2f2e
·sjplimp / GitHub on Mar 28 2017, 20:52.
fix gcmc units change for chemical potential
111d350a223f
·Steve Plimpton on Mar 28 2017, 20:34.
Update to oxDNA2
604afebf6fef
·Oliver Henrich on Mar 28 2017, 19:22.
Upgrade to oxDNA2
8afed61db1c8
·Oliver Henrich on Mar 28 2017, 19:16.

Mar 24 2017

new CHARMM pair styles with force swithing/shifting
394e9b42b06a
·Steve Plimpton on Mar 24 2017, 20:53.
Merge pull request #417 from tonnamb/add-pair-zhou
277b93cb8956
·sjplimp / GitHub on Mar 24 2017, 16:41.

Mar 23 2017

fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof
44841f689127
·Steve Plimpton on Mar 23 2017, 22:31.
include citation for reference paper into pair style momb
568b67eee9cb
·Axel Kohlmeyer on Mar 23 2017, 17:00.
make pair style momb example follow LAMMPS conventions more closely
865b41e2014e
·Axel Kohlmeyer on Mar 23 2017, 16:50.
add example log file generated from 17Nov16 version of lammps, make minimize…
02e65900e6ef
·Tonnam Balankura on Mar 23 2017, 16:03.
rename zhou to momb in examples
1075be7eca96
·Tonnam Balankura on Mar 23 2017, 15:18.

Mar 22 2017

Merge branch 'add-pair-zhou' of https://github.com/tonnamb/lammps into pull-417
43f27250b5a5
·Axel Kohlmeyer on Mar 22 2017, 19:05.
Verified oxDNA with modified nucleotide layout
743508437575
·Oliver Henrich on Mar 22 2017, 16:59.

Mar 20 2017

re-ran example with fixed exchanges
5c39dfd74089
·dstelter92 on Mar 20 2017, 14:22.

Mar 19 2017

add examples for pair_zhou
d04ea8653dea
·Tonnam Balankura on Mar 19 2017, 02:21.

Mar 16 2017

simplify and shorten examples for fix filter/corotate and combine into a single…
bed288339e74
·Axel Kohlmeyer on Mar 16 2017, 20:02.

Mar 15 2017

Merge branch 'filter_corotate' of https://github.com/lukin17/lammps into pull…
0d8f74f0c52e
·Axel Kohlmeyer on Mar 15 2017, 23:54.
Added fix filter/corotate.
c3ce3747e049
·lukin17 on Mar 15 2017, 11:34.

Mar 14 2017

Minor updates in documentation and setup tool, merge before upgrade to oxDNA2
7a75cd111c3d
·Oliver Henrich on Mar 14 2017, 12:39.
Updated documentation and simple setup tool
23b828793333
·Oliver Henrich on Mar 14 2017, 12:36.

Mar 7 2017

Merge pull request #399 from rbberger/docs_spelling_fixes
920641bbffbc
·sjplimp / GitHub on Mar 7 2017, 17:47.
Merge pull request #394 from jaapkroe/kolmogorov-crespi
4af6557568e7
·sjplimp / GitHub on Mar 7 2017, 17:46.
Merge pull request #389 from akohlmey/update-agni-potential
0798885bdb2a
·sjplimp / GitHub on Mar 7 2017, 17:35.
new neigh_modify exclude option, other SNAP changes
efaa4c67109f
·Steve Plimpton on Mar 7 2017, 17:31.
Fix more typos in examples
d6800405a518
·Richard Berger on Mar 7 2017, 06:57.

Mar 6 2017

Convert USER/lb/polymer files to UNIX line endings and remove trailing…
17486a9319f8
·Richard Berger on Mar 6 2017, 03:16.
Fix typos in examples folder
778a79b8eef7
·Richard Berger on Mar 6 2017, 03:10.

Feb 28 2017

Added Kolmogorov-Crespi potential
a1b40b902d3e
·Jaap Kroes on Feb 28 2017, 14:59.

Feb 24 2017

remove outdated log files, too.
9999f363a1f8
·Axel Kohlmeyer on Feb 24 2017, 21:34.
update AGNI potential for Al, reference runs and output and citation
a18b4ef4b0cf
·Axel Kohlmeyer on Feb 24 2017, 21:33.

Feb 21 2017

Merge pull request #380 from hheenen/core_shell_documentation
429264a12bac
·sjplimp / GitHub on Feb 21 2017, 23:50.
new SNAP potential for W
1cd4c48cccdb
·Steve Plimpton on Feb 21 2017, 23:49.

Feb 14 2017

update names in example, too
48070011d9b7
·Axel Kohlmeyer / GitHub on Feb 14 2017, 13:42.
updated documentation and examples for coreshell
6b923476b96c
·Hendrik Heenen on Feb 14 2017, 13:14.

Feb 10 2017

added molecule option to compute group/group command
0068ef56168f
·Steve Plimpton on Feb 10 2017, 17:25.

Jan 18 2017

Merge pull request #337 from ohenrich/user-cgdna
3af4b3c28c8b
·sjplimp / GitHub on Jan 18 2017, 19:31.

Jan 17 2017

Merge pull request #339 from akohlmey/fixes-for-srp-example
c52a26382f89
·sjplimp / GitHub on Jan 17 2017, 17:36.
Merge pull request #332 from akohlmey/coord-atom-orientorder-atom-enhancements
973bef4d4527
·sjplimp / GitHub on Jan 17 2017, 17:11.
Merge pull request #331 from timattox/USER-DPD_fix_example_typo
1b9e50c8cbaa
·sjplimp / GitHub on Jan 17 2017, 17:08.
fix spring doc page update
5cd856c97f97
·Steve Plimpton on Jan 17 2017, 17:02.

Jan 16 2017

rather than adjusting the communication cutoff, we just print out the minimum…
0a2b78acb877
·Axel Kohlmeyer on Jan 16 2017, 21:47.

Jan 14 2017

update USER-CGDNA examples to follow LAMMPS style
8360e70f4ebd
·Axel Kohlmeyer on Jan 14 2017, 00:56.

Jan 13 2017

Added source code and documentation for USER-CGDNA
96259ea2d2bd
·Oliver Henrich on Jan 13 2017, 14:36.

Jan 10 2017

adapt example inputs for TAD and PRD to the change in compute coord/atom
622d9268491d
·Axel Kohlmeyer on Jan 10 2017, 19:41.
USER-DPD: fix a typo in the DPD-H example input; update reference output.
d06688bb9170
·Tim Mattox on Jan 10 2017, 18:11.

Jan 9 2017

add fix mscg command, example, lib
c31f1e9f2252
·Steve Plimpton on Jan 9 2017, 21:36.

Dec 22 2016

USER-DPD: update example input and output (see commits 3faa57 and eff7238)
c301d70333a9
·Tim Mattox on Dec 22 2016, 23:32.
USER-DPD: update reference output to reflect changes from commit eff7238
ba96fcc15a3f
·Tim Mattox on Dec 22 2016, 22:21.

Nov 22 2016

Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into…
647c6f00ce2b
·Axel Kohlmeyer on Nov 22 2016, 20:51.
small typo and changes
237307eda238
·dstelter92 on Nov 22 2016, 18:16.
bugfix when parsing mpirun
d58dd4f15989
·dstelter92 on Nov 22 2016, 18:13.
added readme for grem examples
ae70f1090f18
·dstelter92 on Nov 22 2016, 18:05.
Merge pull request #286 from akohlmey/small-fixes-and-updates
ff0441ac164e
·sjplimp / GitHub on Nov 22 2016, 16:49.

Nov 21 2016

modified temper_grem name to fit conventions, re-ran example to match
dab232c542c1
·dstelter92 on Nov 21 2016, 18:02.

Nov 18 2016

Merge branch 'master' into grem-feature
2862c2081501
·Axel Kohlmeyer on Nov 18 2016, 20:51.
Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem…
78e018829fd2
·Axel Kohlmeyer on Nov 18 2016, 20:48.
synchronize USER-SMD examples with code
635f3ce128ec
·Axel Kohlmeyer on Nov 18 2016, 14:09.

Nov 17 2016

revised temper_grem example, better file management
2a026c9ad8ea
·dstelter92 on Nov 17 2016, 18:53.
modified temper_grem example with more exchanges
4a3091f844ef
·dstelter92 on Nov 17 2016, 17:24.
Merge pull request #278 from akohlmey/pair-agni
74c0e4dd5c10
·sjplimp / GitHub on Nov 17 2016, 17:04.
Merge pull request #276 from akohlmey/doc-updates
073e8a052485
·sjplimp / GitHub on Nov 17 2016, 17:02.
Merge pull request #271 from akohlmey/tersoff-modc
2535e44991a2
·sjplimp / GitHub on Nov 17 2016, 17:00.
Merge pull request #47 from dstelter92/grem-feature
4e62e58d291d
·Axel Kohlmeyer / GitHub on Nov 17 2016, 16:04.
Re-run example with debug off
5ac2d9532ed6
·dstelter92 on Nov 17 2016, 15:43.
turned off dev mode by default in temper_grem
19ac9d295995
·dstelter92 on Nov 17 2016, 15:31.
shorter example
9f313aac75f9
·dstelter92 on Nov 17 2016, 02:43.
file cleanup
0102c5dadc3b
·dstelter92 on Nov 17 2016, 02:38.
added internal tempering in grem with example
07e46b797a29
·dstelter92 on Nov 17 2016, 02:27.

Nov 16 2016

provide fix grem example input for nvt and npt
2e7fd513d4f9
·Axel Kohlmeyer on Nov 16 2016, 22:42.
Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem…
82364d10e335
·Axel Kohlmeyer on Nov 16 2016, 22:11.
simplify multi-replica run by passing per-replica parameters as variables on…
683f514fac6a
·Axel Kohlmeyer on Nov 16 2016, 20:22.

Nov 14 2016

fix_modify is not longer needed
1c68e42ecc02
·Axel Kohlmeyer on Nov 14 2016, 19:43.
add multi-replica example for gREM
5f94b318062b
·Axel Kohlmeyer on Nov 14 2016, 16:12.
retrieve target temperature and pressure from fix npt. add sanity checks.
14c7cf419733
·Axel Kohlmeyer on Nov 14 2016, 05:18.
add example for gREM
26870f223d66
·Axel Kohlmeyer on Nov 14 2016, 05:18.

lammps/examplesmastera34c935e207beec4304fe39…

May 17 2017

May 16 2017

May 15 2017

May 12 2017

May 11 2017

May 9 2017

May 6 2017

May 4 2017

Apr 27 2017

Apr 13 2017

Apr 12 2017

Apr 11 2017

Mar 28 2017

Mar 24 2017

Mar 23 2017

Mar 22 2017

Mar 20 2017

Mar 19 2017

Mar 16 2017

Mar 15 2017

Mar 14 2017

Mar 7 2017

Mar 6 2017

Feb 28 2017

Feb 24 2017

Feb 21 2017

Feb 14 2017

Feb 10 2017

Jan 18 2017

Jan 17 2017

Jan 16 2017

Jan 14 2017

Jan 13 2017

Jan 10 2017

Jan 9 2017

Dec 22 2016

Nov 22 2016

Nov 21 2016

Nov 18 2016

Nov 17 2016

Nov 16 2016

Nov 14 2016

lammps/examples
mastera34c935e207beec4304fe39…