Diffusion lammps (master) History

USER
master4d2ed30b352649378f0eb5b…

Aug 31 2017

add reference outputs to temper/npt example
4d2ed30b3526
·Axel Kohlmeyer on Aug 31 2017, 20:13.
fully integrate temper/npt command into manual
f3dda30f8ef3
·Axel Kohlmeyer on Aug 31 2017, 19:53.

Aug 28 2017

Add files via upload
6a4bbddb3b7a
·Amulya / GitHub on Aug 28 2017, 20:56.
Create in.temper_npt
2add18e013dd
·Amulya / GitHub on Aug 28 2017, 20:55.

Jul 28 2017

add reference outputs for QUIP/GAP example
7d0d701eaf09
·Axel Kohlmeyer on Jul 28 2017, 22:05.
update QUIP examples to closer match typical LAMMPS examples
85120842dd84
·Axel Kohlmeyer on Jul 28 2017, 21:20.

Jul 24 2017

Merge pull request #595 from libAtoms/idces2quip
1ddace4dba51
·sjplimp / GitHub on Jul 24 2017, 16:55.

Jul 22 2017

Clarified some points in in.molecular example
1afab981b022
·Max Veit on Jul 22 2017, 15:40.
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 14 2017

move updated gauss_flow example to the correct folder
1c92eecea7fc
·Axel Kohlmeyer on Jul 14 2017, 20:01.
restore gaussian flow example that was lost. tweak input to make it usable for…
4d4c03a1e4f5
·Axel Kohlmeyer on Jul 14 2017, 18:33.

Jul 13 2017

Merge pull request #560 from aershadinia/master
d3a45f6d5057
·sjplimp / GitHub on Jul 13 2017, 19:22.

Jul 6 2017

make example input / output conform with LAMMPS conventions (no dump files, no…
7193fffe0d1c
·Axel Kohlmeyer on Jul 6 2017, 22:08.
some edits to make examples more illustrative.
47649ff50f3a
·Abdo on Jul 6 2017, 08:35.

Jul 5 2017

adjust EES wall input example to print out some thermodynamic info that can be…
d451dbb1a079
·Axel Kohlmeyer on Jul 5 2017, 19:54.
Examples moved
8e279d4ec84e
·Abdo on Jul 5 2017, 16:16.

Jun 22 2017

update examples for fix filter/corotate to comply with new CHARMM restrictions
b0ddabbcde94
·Axel Kohlmeyer on Jun 22 2017, 06:19.

Jun 15 2017

Merge pull request #531 from ohenrich/user-cgdna
1a29048940e9
·sjplimp / GitHub on Jun 15 2017, 16:54.
Merge pull request #527 from dstelter92/master
0a6b3f87901c
·sjplimp / GitHub on Jun 15 2017, 16:54.
Merge pull request #525 from akohlmey/user-tally-refactor
a4bc233d8631
·sjplimp / GitHub on Jun 15 2017, 16:51.
Corrected minor bug in utility script
c98bb7fa5f2a
·Oliver Henrich on Jun 15 2017, 13:57.
Changed affiliation
77ca68a2b4da
·Oliver Henrich on Jun 15 2017, 13:52.

Jun 14 2017

updated thermo_modify in example
e7634a44f442
·dstelter92 on Jun 14 2017, 19:11.
removed unneeded .gitignore
3214d639aa2e
·dstelter92 on Jun 14 2017, 18:26.
Added compute_scalar to fix_grem for easier output managment, updated example…
0ad66ecb89dc
·dstelter92 on Jun 14 2017, 18:18.

Jun 13 2017

update USER-TALLY examples
7a05d87f7c47
·Axel Kohlmeyer on Jun 13 2017, 04:20.

May 31 2017

add example input for compute cnp/atom
2b3c124e61d7
·Axel Kohlmeyer on May 31 2017, 06:43.

May 16 2017

import multi-element compatible pair style edip as edip/multi
35e92733e9da
·Axel Kohlmeyer on May 16 2017, 23:40.

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 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.

Mar 28 2017

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 23 2017

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.
UPLOAD examples
8f37285b056a
·Abdoreza Ershadinia / GitHub on Mar 16 2017, 13:12.
Readme for examples
ef72145540a5
·Abdoreza Ershadinia / GitHub on Mar 16 2017, 13:10.

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.

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 #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

USER-DPD: fix a typo in the DPD-H example input; update reference output.
d06688bb9170
·Tim Mattox on Jan 10 2017, 18:11.

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 #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.

lammps/examples/USERmaster4d2ed30b352649378f0eb5b…

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lammps/examples/USER
master4d2ed30b352649378f0eb5b…