Diffusion lammps (master) History

lammps/examples
masterddc1e4e86ea713a6c939361…

Apr 13 2017

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

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.

Nov 12 2016

add adatom and vacancy examples for AGNI pair style
b9770766a854
·Axel Kohlmeyer on Nov 12 2016, 00:19.

Nov 11 2016

add example demonstrating the use of fix addtorque
8e0fd8869724
·Axel Kohlmeyer on Nov 11 2016, 16:52.

Nov 9 2016

Stan bug fixes for fix reaxc/bonds/kk
9806da69f3f9
·Steve Plimpton on Nov 9 2016, 23:47.
integrate pair style tersoff/mod/c contributed by Ganga P Purja Pun (GMU)
71ee2ecaa1e0
·Axel Kohlmeyer on Nov 9 2016, 20:52.

Nov 8 2016

added input using born/coul/dsf/cs to examples/coreshell
9de1a2a08fab
·arielzn on Nov 8 2016, 18:27.

Nov 4 2016

added examples/threebody, fix reaxc/speceies/kk
f48b71f46ba6
·Steve Plimpton on Nov 4 2016, 17:56.

Oct 27 2016

new library functions
d9891abdf4d5
·Steve Plimpton on Oct 27 2016, 17:34.

Oct 18 2016

new fix halt command, other sundry small bug fixes
2106dce2b382
·Steve Plimpton on Oct 18 2016, 21:11.

Oct 11 2016

Merge pull request #207 from timattox/USER-DPD_new_VV_for_DPD
6f1162927a78
·sjplimp / GitHub on Oct 11 2016, 21:39.
added LAST option to dump_modify thresh, more restart info printed out to screen
04f5eadcf14a
·Steve Plimpton on Oct 11 2016, 20:39.

Oct 7 2016

USER-DPD: update the USER/dpd examples and their reference outputs
9789f047d78e
·Tim Mattox on Oct 7 2016, 21:55.
USER-DPD: Added support to use VV integrator with USER-DPD if desired. Includes…
e27ed6c94a2e
·Tim Mattox on Oct 7 2016, 21:03.

Oct 6 2016

Merge pull request #199 from akohlmey/small-changes
54fc194e5b33
·sjplimp / GitHub on Oct 6 2016, 23:49.
new fix wall/gran/region command, REBO bug fix, new example log files
b3d2fb91bb6c
·Steve Plimpton on Oct 6 2016, 23:47.
clean up doc src
493873fb933d
·Steve Plimpton on Oct 6 2016, 21:00.
removed dump_modify command
fd16118cbb22
·A Bartok-Partay on Oct 6 2016, 13:02.

Oct 5 2016

adjustments to balancing weights and factors, also XOR op for formulas, if…
02bfa898eeb1
·Steve Plimpton on Oct 5 2016, 23:46.
changes to imbalance weight factors
c46be7db625e
·Steve Plimpton on Oct 5 2016, 18:33.

Sep 30 2016

Merge pull request #186 from akohlmey/small-bugfixes
91edee25302a
·sjplimp / GitHub on Sep 30 2016, 17:20.
change purge target in Makefile, also fixed one issue with Make.py
b9d0f96a1923
·Steve Plimpton on Sep 30 2016, 17:17.
include charmm22 and charmm36 cmap files and include date added signature
4337f2c240d7
·Axel Kohlmeyer on Sep 30 2016, 13:39.

Sep 29 2016

patch for allowing prd command to work with sorted atoms
446e7e736936
·Steve Plimpton on Sep 29 2016, 00:33.

Sep 27 2016

enable multi-processor NEB replicas
35705217f4bb
·Steve Plimpton on Sep 27 2016, 23:34.

lammps/examplesmasterddc1e4e86ea713a6c939361…

Apr 13 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

Nov 12 2016

Nov 11 2016

Nov 9 2016

Nov 8 2016

Nov 4 2016

Oct 27 2016

Oct 18 2016

Oct 11 2016

Oct 7 2016

Oct 6 2016

Oct 5 2016

Sep 30 2016

Sep 29 2016

Sep 27 2016

lammps/examples
masterddc1e4e86ea713a6c939361…