Diffusion lammps (master) History

lammps/src
masterd73d70fa1fdd46bcd30e67b…

Apr 26 2017

Adding ubuf union to Kokkos atom_vec styles
d73d70fa1fdd
·Stan Moore on Apr 26 2017, 16:15.

Apr 13 2017

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

Apr 12 2017

Prevent segfault if Python was never initialized
961096f9df1e
·Richard Berger on Apr 12 2017, 17:17.

Apr 11 2017

patch 11Apr17
4da8c1c4e2be
·Steve Plimpton on Apr 11 2017, 17:00.
fix gcmc updates from Aidan, trimming of output for replica commands
49dd9449b875
·Steve Plimpton on Apr 11 2017, 16:35.
Merge pull request #443 from Pakketeretet2/user-manifold-fix-every-keyword
76fd9369720f
·sjplimp / GitHub on Apr 11 2017, 16:27.
Merge pull request #445 from Pakketeretet2/extract_for_bond
06cebb9fb4b8
·sjplimp / GitHub on Apr 11 2017, 16:27.
Merge pull request #442 from akohlmey/small-updates-and-bugfixes
ccc9367de70f
·sjplimp / GitHub on Apr 11 2017, 16:24.
Merge pull request #439 from rbberger/python_mixed_use_support
4c4a3fe5d12a
·sjplimp / GitHub on Apr 11 2017, 16:24.

Apr 10 2017

Removed changed bond_harmonic from wrong position.
f19f5582209c
·Stefan Paquay on Apr 10 2017, 16:06.
Added forgotten #include string to bond_harmonic.cpp
1ad7d856feee
·Stefan Paquay on Apr 10 2017, 15:57.

Apr 7 2017

propagate global package installation bugfix to explicit package scripts
d6357420ae18
·Axel Kohlmeyer on Apr 7 2017, 21:29.
when computing only rotational temperature, we must not subtract the default n…
62b9fa22b8ef
·Axel Kohlmeyer on Apr 7 2017, 21:11.

Apr 6 2017

address issue where uninstalling an empty package will erase all code in src
1725832b6c8a
·Axel Kohlmeyer on Apr 6 2017, 17:08.

Apr 5 2017

Made fix adapt support bond harmonic.
874944f2ecf4
·Stefan Paquay on Apr 5 2017, 01:37.

Apr 4 2017

remove debug printf
e190eb15f541
·Axel Kohlmeyer / GitHub on Apr 4 2017, 19:54.
Merge branch 'user_manifold_fix' into user-manifold-fix-every-keyword
b6bc33bac63b
·Stefan Paquay on Apr 4 2017, 19:31.
Made every keyword for user-manifold work as advertised.
03a6f5237f9a
·Stefan Paquay on Apr 4 2017, 19:30.
Made fix adapt work with bond_harmonic.
28e86917a05e
·Stefan Paquay on Apr 4 2017, 18:35.
protect fix ave/histo from segfaulting on non-existing computes, fixes or…
6f1bbd3cece0
·Axel Kohlmeyer on Apr 4 2017, 00:08.

Mar 30 2017

patch 31Mar17 for stable release
ae56b9ad8915
·Steve Plimpton on Mar 30 2017, 18:07.

Mar 29 2017

Updated README
ac1aa9edea39
·Oliver Henrich on Mar 29 2017, 12:18.
Updated lammps.book and install script
c733204a700c
·Oliver Henrich on Mar 29 2017, 09:28.
Support mixed Python use by honoring Python GIL
1544b51dcbfa
·Richard Berger on Mar 29 2017, 07:49.

Mar 28 2017

sync with SVN
4b9d0a956632
·Steve Plimpton on Mar 28 2017, 21:26.
Merge pull request #437 from ohenrich/user-cgdna
9f6e126a2f2e
·sjplimp / GitHub on Mar 28 2017, 20:52.
Merge pull request #436 from Pakketeretet2/better_incorrect_input_handling_nh
645f56cf7021
·sjplimp / GitHub on Mar 28 2017, 20:51.
Merge pull request #434 from akohlmey/imgflags-in-library
80e5111dcabc
·sjplimp / GitHub on Mar 28 2017, 20:50.
Merge branch 'master' into fixes-for-stable
1d8f0c762d2c
·Axel Kohlmeyer on Mar 28 2017, 20:37.
Merge branch 'master' of github.com:lammps/lammps
61f3ff1d2be2
·Steve Plimpton on Mar 28 2017, 20:35.
fix gcmc units change for chemical potential
111d350a223f
·Steve Plimpton on Mar 28 2017, 20:34.
Removed contribution line from header files
5c1f5462e792
·Oliver Henrich on Mar 28 2017, 20:08.
Update to oxDNA2
604afebf6fef
·Oliver Henrich on Mar 28 2017, 19:22.
Upgrade to oxDNA2
8afed61db1c8
·Oliver Henrich on Mar 28 2017, 19:16.
Changed the check on initial and final temperature to <= 0 for both.
ee55a981032f
·Stefan Paquay on Mar 28 2017, 17:22.
avoid segfault when calling PPPM*::memory_usage() before grid communication is…
28bdebd3c045
·Axel Kohlmeyer on Mar 28 2017, 13:50.
add image flag packing/unpacking to library/python interface
443ea13effa4
·Axel Kohlmeyer on Mar 28 2017, 08:05.

Mar 27 2017

one more line of dead code removed
5feeb79c13f2
·Axel Kohlmeyer on Mar 27 2017, 21:16.
update .gitignore for newly added files
da9096750e55
·Axel Kohlmeyer on Mar 27 2017, 20:30.
bugfix for library interface
87ea9ba66162
·Axel Kohlmeyer on Mar 27 2017, 20:29.
remove dead code and reduce trivial compiler warnings (clang++)
c041727e4fed
·Axel Kohlmeyer on Mar 27 2017, 20:28.
Removed diagnostics.
3feffbe1de32
·Stefan Paquay on Mar 27 2017, 19:49.
Fixed a bug with equal-style variables as manifold params.
04fd038d350b
·Stefan Paquay on Mar 27 2017, 19:46.

Mar 24 2017

24Mar17 patch sync with SVN
3dfe4505ddcb
·Steve Plimpton on Mar 24 2017, 22:17.
new CHARMM pair styles with force swithing/shifting
394e9b42b06a
·Steve Plimpton on Mar 24 2017, 20:53.
Merge pull request #431 from v0i0/fix-airebo-morse
e6fcaefe95d3
·sjplimp / GitHub on Mar 24 2017, 17:03.
Merge pull request #429 from akohlmey/updates-for-stable
f5a85d68add0
·sjplimp / GitHub on Mar 24 2017, 17:01.
Merge pull request #417 from tonnamb/add-pair-zhou
277b93cb8956
·sjplimp / GitHub on Mar 24 2017, 16:41.

Mar 23 2017

Merge branch 'master' into updates-for-stable
8820315ff96a
·Axel Kohlmeyer on Mar 23 2017, 22:57.
fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof
44841f689127
·Steve Plimpton on Mar 23 2017, 22:31.
re-arranged functions to make it easier to compare with non-threaded. port…
47cade2bcff2
·Axel Kohlmeyer on Mar 23 2017, 20:19.
whitespace cleanup
a72efbea3699
·Axel Kohlmeyer on Mar 23 2017, 20:18.
apply airebo/m bugfix also to USER-OMP version
5c9892c083dd
·Axel Kohlmeyer on Mar 23 2017, 19:14.
Merge branch 'fix-airebo-morse' of https://github.com/v0i0/lammps into pull-431
9ecc5c8cf7aa
·Axel Kohlmeyer on Mar 23 2017, 19:12.
And getting it right...
47cebb0d2339
·Markus Hoehnerbach on Mar 23 2017, 17:43.
Fix airebo/morse
f127e428ccca
·Markus Hoehnerbach on Mar 23 2017, 17:37.
include citation for reference paper into pair style momb
568b67eee9cb
·Axel Kohlmeyer on Mar 23 2017, 17:00.
rename a couple more references to pair style zhou into momb
b88a7496808b
·Axel Kohlmeyer on Mar 23 2017, 16:38.
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.
a few more small changes to integrate pair style zhou properly
cb9059652daa
·Axel Kohlmeyer on Mar 22 2017, 19:39.
Merge branch 'add-pair-zhou' of https://github.com/tonnamb/lammps into pull-417
43f27250b5a5
·Axel Kohlmeyer on Mar 22 2017, 19:05.
Removed dead code
af0b5b0e84e1
·Oliver Henrich on Mar 22 2017, 17:23.
Verified oxDNA with modified nucleotide layout
743508437575
·Oliver Henrich on Mar 22 2017, 16:59.

Mar 21 2017

changes for next patch, 2d disc options for spheres, fix external upgrade, bug…
dcede304dff9
·Steve Plimpton on Mar 21 2017, 15:56.

Mar 20 2017

update permissions
554531a302d7
·Axel Kohlmeyer on Mar 20 2017, 18:51.
Teff and exchange bugfix, as per Greg Dignon to match python examples
5b842f0010a7
·dstelter92 on Mar 20 2017, 14:15.

Mar 19 2017

deleted pair_zhou in main/src (moved to USER-MISC)
b6ecfb91c447
·Tonnam Balankura on Mar 19 2017, 02:22.
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.
remove pair_zhou from Makefile.list
5be32f5d8d6b
·Tonnam Balankura on Mar 19 2017, 01:48.

Mar 17 2017

patch 17Mar17
4a90bca7a3b4
·Steve Plimpton on Mar 17 2017, 18:29.
Merge pull request #424 from timattox/dpd_restart_fix
9f35b764f8cc
·sjplimp / GitHub on Mar 17 2017, 18:19.
Merge pull request #423 from timattox/master_bugfix_irregular
7ca5dce2f56c
·sjplimp / GitHub on Mar 17 2017, 18:18.
Merge pull request #421 from akohlmey/memory-output
fcc3b3bd365d
·sjplimp / GitHub on Mar 17 2017, 18:18.
Merge pull request #419 from rbberger/python_fixes
a936b7b2ab27
·sjplimp / GitHub on Mar 17 2017, 18:16.
Remove unneeded restart_peratom flags
d31c591b60f7
·Stan Moore on Mar 17 2017, 16:40.
add support for MPI_Request_free() to MPI STUBS library
ae5ebf600189
·Axel Kohlmeyer on Mar 17 2017, 16:40.
Revert "In irregular.cpp use simpler and slightly faster…
7fb741d53da8
·Axel Kohlmeyer on Mar 17 2017, 16:35.
In irregular.cpp use simpler and slightly faster MPI_Reduce_scatter_block()
8e75616c144d
·Tim Mattox on Mar 17 2017, 08:02.
BUGFIX: Prevent possible deadlock in Irregular::create_atom and create_data
411c069ba66f
·Tim Mattox on Mar 17 2017, 08:02.
ignore package pair style
ac82d041cc44
·Axel Kohlmeyer on Mar 17 2017, 04:12.

Mar 16 2017

improve memory usage reporting in info and output class
070ce33a13df
·Axel Kohlmeyer on Mar 16 2017, 23:35.
add fix filter/corotate to some administrative files
f604f86cfcd4
·Axel Kohlmeyer on Mar 16 2017, 20:08.
fix some more code formatting issues, add newline at EOF
1995f434f3d3
·Axel Kohlmeyer on Mar 16 2017, 19:24.
Merge remote-tracking branch 'upstream/master' into filter_corotate
2f5e711acd82
·lukin17 on Mar 16 2017, 10:00.
Fixed coding style.
bdb7669e2742
·lukin17 on Mar 16 2017, 09:44.
Fixes lammps_create_atoms library function and its Python interface variant
a210867025e1
·Richard Berger on Mar 16 2017, 03:13.

Mar 15 2017

Merge pull request #413 from ohenrich/user-cgdna
3a2da51a8210
·sjplimp / GitHub on Mar 15 2017, 20:12.
add pair_zhou
ec1778b586b8
·Tonnam Balankura on Mar 15 2017, 16:10.
Added fix filter/corotate.
c3ce3747e049
·lukin17 on Mar 15 2017, 11:34.

Mar 14 2017

Add neigh/qeq option to Kokkos
580f6b567b12
·Stan Moore on Mar 14 2017, 17:44.
Minor updates in documentation and setup tool, merge before upgrade to oxDNA2
7a75cd111c3d
·Oliver Henrich on Mar 14 2017, 12:39.

Mar 10 2017

change to RCB cuts in load-balancing commands, also a new option for fix halt
f871ecdc67db
·Steve Plimpton on Mar 10 2017, 23:55.
Merge pull request #408 from giacomofiorin/colvars-update-2017-03-10
470353e32080
·sjplimp / GitHub on Mar 10 2017, 22:51.
Merge pull request #406 from stanmoore1/kokkos_bugfix
ffe02d20ca83
·sjplimp / GitHub on Mar 10 2017, 22:51.
Merge pull request #405 from stanmoore1/ev_setup_kk
07fcfd6d54a1
·sjplimp / GitHub on Mar 10 2017, 19:01.

lammps/srcmasterd73d70fa1fdd46bcd30e67b…

Apr 26 2017

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Mar 10 2017

lammps/src
masterd73d70fa1fdd46bcd30e67b…