Diffusion lammps (master) History

lammps/src
master

Apr 21 2017

avoid division by zero by initializing unset (=automatic) g_ewald parameters to…
8f1451183198
·Axel Kohlmeyer on Apr 21 2017, 22:46.
add support to pair_modify to selectively disable compute/tally callbacks in…
4e411364ffa4
·Axel Kohlmeyer on Apr 21 2017, 20:01.

Apr 20 2017

add support for USER-TALLY to pair styles hybrid and hybrid/overlay
f0681f7e1278
·Axel Kohlmeyer on Apr 20 2017, 20:42.

Apr 18 2017

update .gitignore and Purge.list for recent changes
8d390100e0c2
·Axel Kohlmeyer on Apr 18 2017, 17:44.
update VMD molfile plugin headers and move them to lib/molfile (where they…
dee353614420
·Axel Kohlmeyer on Apr 18 2017, 17:42.
Merge branch 'unstable' of https://github.com/ketankhare/lammps into small…
73c210b665e6
·Axel Kohlmeyer on Apr 18 2017, 17:20.

Apr 17 2017

fix typos
4bad52f30c8e
·Axel Kohlmeyer on Apr 17 2017, 23:52.
correct 'thrid' instead of 'third'
481927ff16ed
·Axel Kohlmeyer on Apr 17 2017, 23:49.

Apr 14 2017

pass the name of the python interpreter compatible with the python package to…
6c2dd7ebb17c
·Axel Kohlmeyer on Apr 14 2017, 17:44.
restore lost change to PYTHON/Install.sh
d3187b22c431
·Axel Kohlmeyer on Apr 14 2017, 00:11.

Apr 13 2017

patch 13Apr17
2f32fb7f8bda
·Steve Plimpton on Apr 13 2017, 19:19.
Merge remote-tracking branch 'origin/master' into python_refactoring
e6f30ebc9c1a
·Richard Berger on Apr 13 2017, 02:26.

Apr 12 2017

Prevent segfault if Python was never initialized
961096f9df1e
·Richard Berger on Apr 12 2017, 17:17.
Delete python_wrapper.h
3fa9f0a27bda
·Richard Berger on Apr 12 2017, 03:51.
Initialize Python interpreter in PythonImpl constructor
05d7bc556ff5
·Richard Berger on Apr 12 2017, 03:46.
Refactor PYTHON package and wrapper classes
2d8bce78a646
·Richard Berger on Apr 12 2017, 03:22.
Add Python 3 compatibility to PYTHON package
9a027a01daf8
·Richard Berger on Apr 12 2017, 02:24.

Apr 11 2017

Fix format issue in pair_exp6_rx_kokkos
ca4619e22791
·Stan Moore on Apr 11 2017, 17:14.
Removing more memory churn in pair_exp6_rx_kokkos
6c0b6918821a
·Stan Moore on Apr 11 2017, 17:12.
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.
README for updated header files from VMD 1.9.3
3d3d1061d330
·ketankhare / GitHub on Apr 11 2017, 00:41.
Updated to 1.108 from 1.103
b9177fd6dccf
·ketankhare / GitHub on Apr 11 2017, 00:40.
Updated to 1.33 from 1.32
8051b12ffc8c
·ketankhare / GitHub on Apr 11 2017, 00:39.
Reducing memory churn in pair_exp6_rx_kokkos
035d0a80d7bc
·Stan Moore on Apr 11 2017, 00:38.

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.
USER-DPD Kokkos: use a parallel_for() to build the ghosts workplan for SSA
178af2ec9e72
·Tim Mattox on Apr 6 2017, 09:53.
USER-DPD Kokkos: use a parallel_for() to build the locals workplan for SSA
9e272cb393fd
·Tim Mattox on Apr 6 2017, 08:31.

Apr 5 2017

Merge branch 'USER-DPD_GBhacks' into USER-DPD_GBhacks_ssa_mem as of patch…
ad5481831fdc
·Tim Mattox on Apr 5 2017, 22:38.
Merge branch 'USER-DPD_kokkos' into USER-DPD_GBhacks as of patch 31March17
456926a32195
·Tim Mattox on Apr 5 2017, 22:18.
Merge branch 'master' into USER-DPD_kokkos as of patch 31Mar17
bceaa5761426
·Tim Mattox on Apr 5 2017, 21:05.
Changing default gb/test to on
4d4b6f66b713
·Stan Moore on Apr 5 2017, 19:42.
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.
Reset atom map values from restart file
aedd7c57f3f7
·Stan Moore on Apr 4 2017, 00:42.
protect fix ave/histo from segfaulting on non-existing computes, fixes or…
6f1bbd3cece0
·Axel Kohlmeyer on Apr 4 2017, 00:08.

Apr 2 2017

USER-DPD Kokkos: #ifdef DEBUG_SSA_BUILD_LOCALS the new debug output
2b2f3bd57c1d
·Tim Mattox on Apr 2 2017, 06:07.
USER-DPD Kokkos: preflight storage needed for SSA threaded neigh list build
c4c3d490c7e0
·Tim Mattox on Apr 2 2017, 05:52.

Apr 1 2017

USER-DPD Kokkos: preflight SSA neigh list workplan to reduce allocated storage
e0021a3ff517
·Tim Mattox on Apr 1 2017, 20:41.
USER-DPD Kokkos: more WIP on preflighting SSA neighbor list build, with…
ac4c35ce8d1c
·Tim Mattox on Apr 1 2017, 19:45.
USER-DPD Kokkos: WIP on preflighting SSA neighbor list build, with debugging
ac64183ecfdd
·Tim Mattox on Apr 1 2017, 18:11.
fix memory leak in fix_shardlow_kokkos
6ba59cb4583c
·Dan Ibanez / Stan Moore on Apr 1 2017, 01:04.
fix memory leaks in pair_tabl_rx_kokkos
fe82926c1f41
·Dan Ibanez / Stan Moore on Apr 1 2017, 01:04.
fix memory leak in fix_shardlow_kokkos
5edbd6392068
·Dan Ibanez on Apr 1 2017, 00:03.

Mar 31 2017

fix memory leaks in pair_tabl_rx_kokkos
bf4f0817d4f8
·Dan Ibanez on Mar 31 2017, 23:57.

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.
fix memory leak via NeighListKokkos::clean_copy()
b3d6d9f8cf3e
·Dan Ibanez / Stan Moore on Mar 28 2017, 21:01.
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.
fix memory leak via NeighListKokkos::clean_copy()
20ae05055dbb
·Dan Ibanez on Mar 28 2017, 19:38.
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

Make read_restart evenly divide the work of reading when using mpiio. Currently…
661bd37e15bc
·Tim Mattox on Mar 27 2017, 22:03.
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.
USER-DPD Kokkos: tighten up the SSA data allocation to what is needed. A future…
0463923e330b
·Tim Mattox on Mar 27 2017, 18:04.
Now with the correct math, make read_restart properly size the atom_vec_* data
28784a4ce2de
·Tim Mattox on Mar 27 2017, 15:38.
Make read_restart properly size the atom_vec_* data when reading via mpiio
5f0823172c4a
·Tim Mattox on Mar 27 2017, 12:56.
USER-DPD: bugfix for an array that changed length in the non-kokkos version.
b418b46a03ac
·Tim Mattox on Mar 27 2017, 12:56.

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.

lammps/srcmaster

Apr 21 2017

Apr 20 2017

Apr 18 2017

Apr 17 2017

Apr 14 2017

Apr 13 2017

Apr 12 2017

Apr 11 2017

Apr 10 2017

Apr 7 2017

Apr 6 2017

Apr 5 2017

Apr 4 2017

Apr 2 2017

Apr 1 2017

Mar 31 2017

Mar 30 2017

Mar 29 2017

Mar 28 2017

Mar 27 2017

Mar 24 2017

Mar 23 2017

lammps/src
master