Diffusion lammps (master) History

USER-MISC
master091d0580904a43810c8c641…

Sep 15 2017

add support for fix_modify virial yes to fix smd
99e5dc710461
·Axel Kohlmeyer on Sep 15 2017, 07:21.

Sep 6 2017

Merge pull request #641 from lammps/doc-tweak
c80203cb0115
·Steve Plimpton / GitHub on Sep 6 2017, 16:52.

Sep 5 2017

re-indent so that gcc no longer complains about inconsistent indentation
dec1d7b2dc48
·Axel Kohlmeyer on Sep 5 2017, 22:41.

Aug 31 2017

add temper/npt to src/USER-MISC/README
397bc225b27c
·Axel Kohlmeyer on Aug 31 2017, 20:56.
adapt formatting and naming conventions to fully match LAMMPS style. allow…
eba4be18c29a
·Axel Kohlmeyer on Aug 31 2017, 20:48.

Aug 28 2017

Add files via upload
d0efd3a422ab
·Amulya / GitHub on Aug 28 2017, 20:48.

Jul 21 2017

handle one more case where allowing shifted potential with cutoff 0.0 would…
00474ab09dcd
·Axel Kohlmeyer on Jul 21 2017, 16:30.

Jul 15 2017

avoid division by zero when using cutoff 0.0 with pair_modify shift yes
4ec07422f07c
·Axel Kohlmeyer on Jul 15 2017, 05:33.

Jul 13 2017

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

Jul 5 2017

coding style and whitespace cleanup to match LAMMPS style
6eddc1a2ee77
·Axel Kohlmeyer on Jul 5 2017, 18:33.
fixed a typo
9fa4588eb720
·Abdoreza Ershadinia / GitHub on Jul 5 2017, 16:46.
Examples moved
8e279d4ec84e
·Abdo on Jul 5 2017, 16:16.

Jun 20 2017

add C++ format identifiers to .h files
ffa906de6ff6
·Axel Kohlmeyer on Jun 20 2017, 22:18.
make certain class member list is initialized to NULL before assigned to a…
cccf72a21d6a
·Axel Kohlmeyer on Jun 20 2017, 22:09.

Jun 15 2017

Merge pull request #528 from akohlmey/no_static_in_ring_comm
9aa450b83240
·sjplimp / GitHub on Jun 15 2017, 19:13.
Merge pull request #510 from akohlmey/collected-small-changes
d3c90f3c14dd
·sjplimp / GitHub on Jun 15 2017, 19:12.
Merge pull request #527 from dstelter92/master
0a6b3f87901c
·sjplimp / GitHub on Jun 15 2017, 16:54.

Jun 14 2017

change ring communication API to no longer require a static variable pointing…
fcc387f23201
·Axel Kohlmeyer on Jun 14 2017, 23:01.
Added compute_scalar to fix_grem for easier output managment, updated example…
0ad66ecb89dc
·dstelter92 on Jun 14 2017, 18:18.

Jun 10 2017

add crude check to print warning when using compute cnp/atom on multi-type…
8f18c284d312
·Axel Kohlmeyer on Jun 10 2017, 23:08.
whitespace cleanup
06915162b069
·Axel Kohlmeyer on Jun 10 2017, 22:56.
adjust compute cnp/atom to match the documentation. need to skip atoms not in…
a849f35dcdd3
·Axel Kohlmeyer on Jun 10 2017, 22:55.

Jun 7 2017

local variable fp in pair style eam/cd was shadowing class member. renamed…
a2edef7c9c3e
·Axel Kohlmeyer on Jun 7 2017, 06:23.

Jun 6 2017

some more bookkeeping updates triggered by the lj/sf style removal
1f9504c54622
·Axel Kohlmeyer on Jun 6 2017, 23:31.
alias pair style lj/sf to lj/smooth/linear and remove/update related files
5cb56796a22f
·Axel Kohlmeyer on Jun 6 2017, 23:26.

May 31 2017

integrate compute cnp/atom contributed by Paulo Branicio (USC)
85e917ae5200
·Axel Kohlmeyer on May 31 2017, 06:38.

May 18 2017

update docs before patch release
b28ecd44c25d
·Steve Plimpton on May 18 2017, 21:14.
Merge pull request #489 from akohlmey/thread-safe-biasing
cb3344a33715
·sjplimp / GitHub on May 18 2017, 17:15.
Merge pull request #487 from akohlmey/pair_edip_multi_element
5d38cbbce9c6
·sjplimp / GitHub on May 18 2017, 17:13.
Merge pull request #485 from akohlmey/pair_settings_cut_bugfix
30babd81570f
·sjplimp / GitHub on May 18 2017, 17:12.
Merge pull request #484 from akohlmey/add-gao-weber-styles
aa09f45b7e1e
·sjplimp / GitHub on May 18 2017, 17:10.
update citations for multi-element edip potential
4b1914aa1f29
·Axel Kohlmeyer on May 18 2017, 07:07.

May 17 2017

move pair gw and gw/zbl to USER-MISC package
278b9f7fba47
·Axel Kohlmeyer on May 17 2017, 20:59.
port thread-safe temperature biasing from LAMMPS-ICMS
d2810f9f8372
·Axel Kohlmeyer on May 17 2017, 00:15.

May 16 2017

import multi-element compatible pair style edip as edip/multi
35e92733e9da
·Axel Kohlmeyer on May 16 2017, 23:40.
correct the inner loop range for resetting cutoffs when redefining a pair style
51fc386e7224
·Axel Kohlmeyer on May 16 2017, 06:26.

May 13 2017

corrections to pair style morse/smooth/linear contributed by David R. Heine
6aa0250bc58f
·Axel Kohlmeyer on May 13 2017, 05:40.

May 11 2017

Merge pull request #466 from DallasTrinkle/meam-spline-multicomponent
deff6ffaac3b
·sjplimp / GitHub on May 11 2017, 17:22.

May 9 2017

whitespace cleanup
390ceb1475a7
·Axel Kohlmeyer on May 9 2017, 21:49.
performance improvement through avoiding function call and dereference overhead
6c5edf6c709e
·Axel Kohlmeyer on May 9 2017, 21:38.
fix issues with potential file parser
9cd994f57c70
·Axel Kohlmeyer on May 9 2017, 21:35.

May 4 2017

Cleanup of style (removing all tabs, shortened long lines).
42531389df27
·DallasTrinkle on May 4 2017, 22:28.
OpenMP version added.
f7230006fef4
·DallasTrinkle on May 4 2017, 22:08.
Removed unused functions.
754b40cb3100
·DallasTrinkle on May 4 2017, 20:16.
Cleanup.
ffdc8b556d00
·DallasTrinkle on May 4 2017, 20:03.
Cleanup.
5accce976a13
·DallasTrinkle on May 4 2017, 20:02.
Cleanup.
349c1443a1c0
·DallasTrinkle on May 4 2017, 20:01.
Removed extra "helper" functions.
2f71245d8277
·DallasTrinkle on May 4 2017, 20:00.
Starting to refactor in preparation to contruct OMP version.
480727815a89
·DallasTrinkle on May 4 2017, 18:27.
Fix system header #include style.
45187a0fc77e
·DallasTrinkle on May 4 2017, 18:05.

May 3 2017

Cleaned up atom->x and atom->f deferences.
7409c6d78132
·DallasTrinkle on May 3 2017, 23:56.
Cleanup: two space indent + no trailing spaces on lines.
11cb0212b7fa
·DallasTrinkle on May 3 2017, 23:49.

May 2 2017

Fix to communication for mpi. Tested, and now working correctly with MPI.
50c7234f2690
·DallasTrinkle on May 2 2017, 16:43.
Fixed neighbor list building that caused error in parallel runs with…
f58fc9488f89
·DallasTrinkle on May 2 2017, 04:56.
Fix for seg fault.
408cc198854c
·DallasTrinkle on May 2 2017, 03:36.
Another fix for seg fault in parallel allocation.
c76d27373ecd
·DallasTrinkle on May 2 2017, 03:33.

May 1 2017

Small error in elements allocation causing seg. fault for parallel runs; fixed.
fb08dc09f3b3
·DallasTrinkle on May 1 2017, 20:38.

Apr 28 2017

Cleanup on pair_meam_spline.cpp
8cc844136709
·DallasTrinkle on Apr 28 2017, 21:53.
Addition of potential, code modifications to incorporate multicomponent spline…
7d9670bc6c48
·DallasTrinkle on Apr 28 2017, 21:48.

Apr 25 2017

detect and refuse to run pair style srp together with fix rigid
ddc1e4e86ea7
·Axel Kohlmeyer on Apr 25 2017, 19:27.

Apr 17 2017

correct 'thrid' instead of 'third'
481927ff16ed
·Axel Kohlmeyer on Apr 17 2017, 23:49.

Apr 7 2017

propagate global package installation bugfix to explicit package scripts
d6357420ae18
·Axel Kohlmeyer on Apr 7 2017, 21:29.

Mar 24 2017

new CHARMM pair styles with force swithing/shifting
394e9b42b06a
·Steve Plimpton on Mar 24 2017, 20:53.

Mar 23 2017

include citation for reference paper into pair style momb
568b67eee9cb
·Axel Kohlmeyer on Mar 23 2017, 17:00.
change zhou to momb in src/USER-MISC/README
343c9eda82d3
·Tonnam Balankura on Mar 23 2017, 15:24.
rename pair_zhou to pair_momb in src and change class name from PairZhou to…
df8dbec67653
·Tonnam Balankura on Mar 23 2017, 15:22.

Mar 22 2017

Add names Tonnam and Ya to README
daae76c46505
·Tonnam Balankura on Mar 22 2017, 20:59.
Add Tonnam and Ya names
1ea9a14121ca
·Tonnam Balankura on Mar 22 2017, 20:55.
some more whitespace cleanup
dc1d93a49108
·Axel Kohlmeyer on Mar 22 2017, 20:08.
Merge branch 'add-pair-zhou' of https://github.com/tonnamb/lammps into pull-417
43f27250b5a5
·Axel Kohlmeyer on Mar 22 2017, 19:05.

Mar 20 2017

Teff and exchange bugfix, as per Greg Dignon to match python examples
5b842f0010a7
·dstelter92 on Mar 20 2017, 14:15.

Mar 19 2017

adapt to LAMMPS coding style
2ab77caa8bed
·Tonnam Balankura on Mar 19 2017, 02:01.
move pair_zhou to USER-MISC and update USER-MISC/README
da81531906d3
·Tonnam Balankura on Mar 19 2017, 01:54.

Mar 16 2017

fix some more code formatting issues, add newline at EOF
1995f434f3d3
·Axel Kohlmeyer on Mar 16 2017, 19:24.
Fixed coding style.
bdb7669e2742
·lukin17 on Mar 16 2017, 09:44.

Mar 15 2017

Added fix filter/corotate.
c3ce3747e049
·lukin17 on Mar 15 2017, 11:34.

Mar 8 2017

restore incorrect change due to spell checking in fix imd
2ef713ea1b49
·Axel Kohlmeyer on Mar 8 2017, 22:40.

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.
Fix more typos in src files
3a054d1a82b2
·Richard Berger on Mar 7 2017, 06:55.

Mar 6 2017

Fix typos in src files
7dd60f97377a
·Richard Berger on Mar 6 2017, 03:03.

Mar 1 2017

updated documentation and ev_tally
8a0e44db83de
·Jaap Kroes on Mar 1 2017, 16:13.

Feb 28 2017

add a few more missing details for integrating pair style kolmogorov/crespi/z
3605208a45bb
·Axel Kohlmeyer on Feb 28 2017, 17:16.
added jpg for kolmogorov-crespi-z equations and fixed hybrid/overlay check in…
323570c92036
·Jaap Kroes on Feb 28 2017, 15:39.
email added
df13a7a00382
·Jaap Kroes on Feb 28 2017, 15:12.
Added Kolmogorov-Crespi potential
a1b40b902d3e
·Jaap Kroes on Feb 28 2017, 14:59.

Feb 24 2017

update AGNI potential for Al, reference runs and output and citation
a18b4ef4b0cf
·Axel Kohlmeyer on Feb 24 2017, 21:33.

Feb 21 2017

new SNAP potential for W
1cd4c48cccdb
·Steve Plimpton on Feb 21 2017, 23:49.

Feb 10 2017

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

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 #342 from epfl-cosmo/ipi-multiinit-bug
83408b195fcb
·sjplimp / GitHub on Jan 17 2017, 17:14.

Jan 16 2017

rather than adjusting the communication cutoff, we just print out the minimum…
0a2b78acb877
·Axel Kohlmeyer on Jan 16 2017, 21:47.
Included a flag to prevent multiple open_socket calls if run is included…
f3a82f454eea
·Michele Ceriotti on Jan 16 2017, 08:42.

Jan 14 2017

correct out-of-bounds accesses
5821fe8dd563
·Axel Kohlmeyer on Jan 14 2017, 23:06.

Jan 13 2017

Updated the reference for the flow/gauss method, the new reference is much more…
e8e03dd44092
·Axel Kohlmeyer on Jan 13 2017, 05:44.

Dec 28 2016

add authorship attribution
94c4f8fe5f13
·Axel Kohlmeyer on Dec 28 2016, 23:03.
Moved fix_nvk to USER-MISC, updated documentation to reflect move
aa146e9b383c
·Efrem Braun on Dec 28 2016, 19:06.

Nov 29 2016

simplify code
789e62388f44
·Axel Kohlmeyer on Nov 29 2016, 15:03.
update format
7d098bff90d4
·Jakub Krajniak / Axel Kohlmeyer on Nov 29 2016, 15:01.
dihedral_nharmonic: added writing coefficient by write_data
1d970d3cdf50
·Jakub Krajniak / Axel Kohlmeyer on Nov 29 2016, 15:01.

lammps/src/USER-MISCmaster091d0580904a43810c8c641…

Sep 15 2017

Sep 6 2017

Sep 5 2017

Aug 31 2017

Aug 28 2017

Jul 21 2017

Jul 15 2017

Jul 13 2017

Jul 5 2017

Jun 20 2017

Jun 15 2017

Jun 14 2017

Jun 10 2017

Jun 7 2017

Jun 6 2017

May 31 2017

May 18 2017

May 17 2017

May 16 2017

May 13 2017

May 11 2017

May 9 2017

May 4 2017

May 3 2017

May 2 2017

May 1 2017

Apr 28 2017

Apr 25 2017

Apr 17 2017

Apr 7 2017

Mar 24 2017

Mar 23 2017

Mar 22 2017

Mar 20 2017

Mar 19 2017

Mar 16 2017

Mar 15 2017

Mar 8 2017

Mar 7 2017

Mar 6 2017

Mar 1 2017

Feb 28 2017

Feb 24 2017

Feb 21 2017

Feb 10 2017

Jan 17 2017

Jan 16 2017

Jan 14 2017

Jan 13 2017

Dec 28 2016

Nov 29 2016

lammps/src/USER-MISC
master091d0580904a43810c8c641…