Diffusion lammps (master) History

lammps/examples
master6dd55e49cbc458237ed056b…

Oct 18 2017

small updates to recently added docs and rename of an example dir
281b1dc37571
·Steve Plimpton on Oct 18 2017, 22:56.
Merge pull request #671 from danicholson/user-uef
e93f8f888975
·Steve Plimpton / GitHub on Oct 18 2017, 21:38.

Oct 4 2017

Ensure consistency with documentation
957263431aaf
·Ulf R. Pedersen / GitHub on Oct 4 2017, 09:38.

Oct 3 2017

make fix rhok examples more consistent with LAMMPS conventions:
f07719e924b2
·Axel Kohlmeyer on Oct 3 2017, 16:08.
Update readme.md
5f527091b8a6
·Ulf R. Pedersen / GitHub on Oct 3 2017, 12:02.
Update readme.md
30aaa7e47bb5
·Ulf R. Pedersen / GitHub on Oct 3 2017, 12:00.
Update readme.md
74dcf0bf9bfc
·Ulf R. Pedersen / GitHub on Oct 3 2017, 11:54.
Update readme.md
e9b07a7a1092
·Ulf R. Pedersen / GitHub on Oct 3 2017, 11:52.
Update readme.md
fd8f5f8f9e48
·Ulf R. Pedersen / GitHub on Oct 3 2017, 11:52.
Update readme.md
5c59eb637bca
·Ulf R. Pedersen / GitHub on Oct 3 2017, 11:49.
Update readme.md
250ef9f837be
·Ulf R. Pedersen / GitHub on Oct 3 2017, 11:46.
Update readme.md
e44f370d4949
·Ulf R. Pedersen / GitHub on Oct 3 2017, 11:44.
Update readme.md
1e790fbafef8
·Ulf R. Pedersen / GitHub on Oct 3 2017, 11:44.
Update in.setup
35cc79597261
·Ulf R. Pedersen / GitHub on Oct 3 2017, 11:17.
Rename setup.lmp to in.setup
245bf745521d
·Ulf R. Pedersen / GitHub on Oct 3 2017, 11:16.
Rename pinning.lmp to in.pinning
7e8bbe84814b
·Ulf R. Pedersen / GitHub on Oct 3 2017, 11:16.
Rename crystal.lmp to in.crystal
e6d687faaca5
·Ulf R. Pedersen / GitHub on Oct 3 2017, 11:15.
reran npt_biaxial examples
1dffb0cf82ad
·David Nicholson on Oct 3 2017, 05:27.

Oct 2 2017

rerun logfiles for USER-UEF example inputs
00aef0fe0014
·Axel Kohlmeyer on Oct 2 2017, 23:40.

Sep 29 2017

reran examples
4ef63feea7d3
·David Nicholson on Sep 29 2017, 21:50.

Sep 28 2017

initial commit. doc is in the works
855b6000efcb
·David Nicholson on Sep 28 2017, 22:34.
Merge https://github.com/lammps/lammps
34c1adb4dd20
·Ulf R. Pedersen on Sep 28 2017, 12:28.

Sep 25 2017

Update readme.md
f1aea57e300e
·Ulf R. Pedersen / GitHub on Sep 25 2017, 18:48.
Example of Interface Pinning Computation
b35f2ff8b44b
·Ulf R. Pedersen on Sep 25 2017, 18:44.

Sep 22 2017

Merge pull request #652 from junghans/latte
ee487ef4aa4f
·Steve Plimpton / GitHub on Sep 22 2017, 18:32.

Sep 21 2017

update fix latte examples and virial
a8ae8866676e
·Steve Plimpton on Sep 21 2017, 18:40.
Added readme.m
3381a4337887
·Ulf R. Pedersen on Sep 21 2017, 16:20.
Added readme file, and removed old files
73708b091c42
·Ulf R. Pedersen on Sep 21 2017, 16:17.
fixed sucrose
5e35ab251b23
·Christian Negre on Sep 21 2017, 01:11.

Sep 20 2017

whitespace cleanup
ad25a9529758
·Axel Kohlmeyer on Sep 20 2017, 17:13.
convert DOS/Windows CR-LF line endings to native format
e7d042ba1a0e
·Axel Kohlmeyer on Sep 20 2017, 17:12.
new SNAP potentials and examples
dd49d54889a2
·Steve Plimpton on Sep 20 2017, 16:54.
LATTE package doc update and some small code changes
ac897ea6457c
·Steve Plimpton on Sep 20 2017, 00:27.

Sep 18 2017

activate virial contribution in `fix lb/rigid/pc/sphere` by default and protect…
5f1842829e48
·Axel Kohlmeyer on Sep 18 2017, 03:10.

Sep 8 2017

Merge remote-tracking branch 'origin/master' into exaalt
2f6be88c4a4b
·Christoph Junghans on Sep 8 2017, 15:04.
merging stable and exaalt branches into exaaltstable
7b1542a0ba2b
·Richard Zamora on Sep 8 2017, 00:31.

Sep 6 2017

Merge pull request #640 from ohenrich/user-cgdna
4161868bcf69
·Steve Plimpton / GitHub on Sep 6 2017, 16:52.

Sep 5 2017

Merge pull request #620 from amilumas/master
b1706060529b
·Steve Plimpton / GitHub on Sep 5 2017, 18:08.
Added sequence-dependent stacking and base-pairing strength
12fe614ddf58
·Oliver Henrich on Sep 5 2017, 11:48.

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.
Mods for extra/special/per/atom and add toluene
a5b65c1af48c
·Julien Devemy on Aug 31 2017, 15:03.

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.

Aug 19 2017

new USER-MESO package
f945d4567d4f
·Steve Plimpton on Aug 19 2017, 01:33.

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 27 2017

Merge branch 'kim-install' into install-and-docs-reviewed
da7a5f55d3e4
·Axel Kohlmeyer on Jul 27 2017, 01:32.

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 21 2017

update readme for examples
b1b399d5c3dd
·Axel Kohlmeyer on Jul 21 2017, 21:06.

Jul 20 2017

update of Fortran-DFTB interface to be compatible with fix msst
59db5f6a1782
·Steve Plimpton on Jul 20 2017, 22:40.
Merge pull request #585 from akohlmey/make-py-manual-cleanup
3cd597e948fa
·sjplimp / GitHub on Jul 20 2017, 20:05.
remove references to Make.py and USER-CUDA
bdd2f3a6b2c7
·Axel Kohlmeyer on Jul 20 2017, 18:25.

Jul 18 2017

remove references to Make.py and USER-CUDA
49b4cf9a770c
·Axel Kohlmeyer on Jul 18 2017, 19:24.
Revert "use neighbor list exclusions instead of a zero cutoff"
d9186c8fde6d
·Axel Kohlmeyer on Jul 18 2017, 07:17.

Jul 15 2017

better Install.py script for KIM from Ryan Elliott
296e572e6998
·Steve Plimpton on Jul 15 2017, 00:25.

Jul 14 2017

use neighbor list exclusions instead of a zero cutoff
bbb4d63db980
·Axel Kohlmeyer on Jul 14 2017, 20:52.
move updated gauss_flow example to the correct folder
1c92eecea7fc
·Axel Kohlmeyer on Jul 14 2017, 20:01.
provide working examples for all four peridynamics models and reference outputs
14f1d646ad76
·Axel Kohlmeyer on Jul 14 2017, 19:46.
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 #563 from akohlmey/airebo-example
9988030409f9
·sjplimp / GitHub on Jul 13 2017, 21:12.
Merge pull request #570 from akohlmey/collected-small-changes
a3a0c9b144c5
·sjplimp / GitHub on Jul 13 2017, 19:26.
Merge pull request #568 from akohlmey/fix_gcmc_parallel_workaround
e58bcd8b4aa4
·sjplimp / GitHub on Jul 13 2017, 19:23.
Merge pull request #560 from aershadinia/master
d3a45f6d5057
·sjplimp / GitHub on Jul 13 2017, 19:22.

Jul 12 2017

remove absolutely last reference to xmovie
ddc96213255a
·Axel Kohlmeyer on Jul 12 2017, 00:30.

Jul 10 2017

disallow MC moves with fix rigid and fix shake active. update examples and add…
92395e9bb412
·Axel Kohlmeyer on Jul 10 2017, 23:19.

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

add polyethylene airebo example for future reference
fa469ae1d0b2
·Axel Kohlmeyer on Jul 5 2017, 23:44.
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.

Jul 3 2017

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.
correct example inputs for recent changes to create_bonds command
db73eca29f59
·Axel Kohlmeyer on Jul 3 2017, 17:43.

Jun 30 2017

update or create example outputs for meam and meam/c
1fff30af90e7
·Axel Kohlmeyer on Jun 30 2017, 21:30.

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 20 2017

Merge branch 'master' into package-meamc
72a1364d854f
·Axel Kohlmeyer / GitHub on Jun 20 2017, 19:21.
minor changes to NEB doc pages and examples
d2610d9e7c0d
·Steve Plimpton on Jun 20 2017, 16:19.

Jun 19 2017

modified the documentation, first and last freeend can have different spring…
8988b692a392
·Emile Maras on Jun 19 2017, 16:30.

Jun 17 2017

USER-INTEL upgrade from M Brown
9b9f6d6fe2f4
·Steve Plimpton on Jun 17 2017, 00:56.

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.
Merge pull request #511 from akohlmey/add-compute-cnp
9a7207e34cb4
·sjplimp / GitHub on Jun 15 2017, 16:38.
Merge pull request #490 from EmileMaras/NEB-Change
34cfc7bd514b
·sjplimp / GitHub on Jun 15 2017, 16:23.
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.

Jun 11 2017

Create package USER-MEAMC
bab292b551ba
·Sebastian Hütter on Jun 11 2017, 11:29.

Jun 2 2017

made the command options more lammps standard style
e03cc994673e
·Emile Maras on Jun 2 2017, 23:42.

May 31 2017

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

May 30 2017

SNAP changes by Aidan
22fdb1fc1407
·Steve Plimpton on May 30 2017, 18:21.

May 29 2017

removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus…
c904cfb8bc5f
·Emile Maras on May 29 2017, 15:49.
removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus…
32c87f313180
·Emile Maras on May 29 2017, 14:00.

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lammps/examples
master6dd55e49cbc458237ed056b…