Diffusion lammps (master) History

USER-MISC
master2686b7f830f8dc4a338eb4c…

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.
avoid issues detected by coverity scan
5ff5bc2a6ce2
·Axel Kohlmeyer on Nov 29 2016, 03:34.

Nov 22 2016

rename compute pressure/grem to compute PRESSURE/GREM
df46b9aa38fc
·Axel Kohlmeyer on Nov 22 2016, 21:25.
Merge pull request #285 from akohlmey/fix-ipi-update
41907d3110de
·sjplimp / GitHub on Nov 22 2016, 16:48.
small changes to temper/grem commands
b95f255af4d4
·Steve Plimpton on Nov 22 2016, 16:47.
Merge pull request #283 from akohlmey/grem-feature
d7b542101ae8
·sjplimp / GitHub on Nov 22 2016, 16:15.
tweaked author syntax
0ffa50f8e87a
·Steve Plimpton on Nov 22 2016, 16:15.

Nov 21 2016

small comment/whitespace tweak
78932159642f
·Axel Kohlmeyer on Nov 21 2016, 18:46.
modified temper_grem name to fit conventions, re-ran example to match
dab232c542c1
·dstelter92 on Nov 21 2016, 18:02.

Nov 20 2016

A tiny bugfix for the reset flag, and a brief explanation of the changes
87a5a35bad56
·Michele Ceriotti on Nov 20 2016, 00:44.

Nov 18 2016

minor cleanups
176cde8ed32b
·Axel Kohlmeyer on Nov 18 2016, 21:36.
Merge branch 'master' into grem-feature
2862c2081501
·Axel Kohlmeyer on Nov 18 2016, 20:51.
update for fix ipi from michele ceriotti
c78914e7b334
·Axel Kohlmeyer on Nov 18 2016, 15:21.
compute pressure doc change
25d7be5f3dd5
·Steve Plimpton on Nov 18 2016, 00:11.

Nov 17 2016

Merge pull request #278 from akohlmey/pair-agni
74c0e4dd5c10
·sjplimp / GitHub on Nov 17 2016, 17:04.
turned off dev mode by default in temper_grem
19ac9d295995
·dstelter92 on Nov 17 2016, 15:31.
added internal tempering in grem with example
07e46b797a29
·dstelter92 on Nov 17 2016, 02:27.

Nov 16 2016

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.
need to apply fix_modify already in fix grem constructor
f6179939444f
·Axel Kohlmeyer on Nov 16 2016, 19:52.
remove superfluous code
705f66aaee7a
·Axel Kohlmeyer on Nov 16 2016, 19:24.
compute scaled kinetic energy tensor without destroying the original data
e57ae1ce3f7e
·Axel Kohlmeyer on Nov 16 2016, 18:45.
added check for nvt vs npt, enabled nvt simulation with fix_grem
950442b8b151
·dstelter92 on Nov 16 2016, 03:53.

Nov 14 2016

whitespace cleanup
0c25f3b1d6d9
·Axel Kohlmeyer on Nov 14 2016, 05:20.
retrieve target temperature and pressure from fix npt. add sanity checks.
14c7cf419733
·Axel Kohlmeyer on Nov 14 2016, 05:18.
bugfix for compute pressure/grem: must make a copy of argument strings
09544d0698a9
·Axel Kohlmeyer on Nov 14 2016, 01:19.
initial import of adapted gREM code by David Stelter and Edyta Malolepsza
20daf82463fd
·Axel Kohlmeyer on Nov 14 2016, 00:44.

lammps/src/USER-MISCmaster2686b7f830f8dc4a338eb4c…

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lammps/src/USER-MISC
master2686b7f830f8dc4a338eb4c…