Diffusion lammps (master) History

History
masterf553e230dbcbd540d9d637d…

Dec 27 2016

Update Colvars library to version 2016-12-22
f553e230dbcb
·Giacomo Fiorin on Dec 27 2016, 19:17.
Fix seg fault for gyration collective variable
6ab716164b43
·Giacomo Fiorin on Dec 27 2016, 19:17.
Allow extended Lagrangian on non-scalar collective variables
7a45c72b9735
·Giacomo Fiorin on Dec 27 2016, 18:35.

Dec 21 2016

21Dec16 patch
62dea1bb6345
·Steve Plimpton on Dec 21 2016, 17:53.
Merge pull request #304 from timattox/USER-DPD_whitespace
800ff4341384
·sjplimp / GitHub on Dec 21 2016, 17:51.
fixed bug with pair hybrid/overaly and manybody potentials finding the right…
9161bd98bf09
·Steve Plimpton on Dec 21 2016, 17:50.

Dec 20 2016

USER-DPD: more whitespace fixes
c4e02a5d2b60
·Tim Mattox on Dec 20 2016, 17:17.

Dec 19 2016

USER-DPD: Whitespace cleanup to pair_dpd_fdt_energy.cpp
2ba424e1a36e
·Tim Mattox on Dec 19 2016, 21:11.

Dec 16 2016

17Dec16 patch
81a2db8a0cbc
·Steve Plimpton on Dec 16 2016, 19:36.
extra python_wrapper change needed for last patch
0a176841e7cd
·Steve Plimpton on Dec 16 2016, 19:35.
patch 16Dec16
3027ac92507e
·Steve Plimpton on Dec 16 2016, 18:30.
Merge pull request #301 from akohlmey/corrections-and-bugfixes
fc54ab5cea21
·sjplimp / GitHub on Dec 16 2016, 18:25.
added length keyword to python command
e364b80724ae
·Steve Plimpton on Dec 16 2016, 18:24.
Merge branch 'USER-DPD_internal_energy' of https://github.
830c9e866139
·Axel Kohlmeyer on Dec 16 2016, 17:22.
Merge branch 'USER-DPD_bugfixes' of https://github.com/timattox/lammps_USER-DPD…
4907b29ad223
·Axel Kohlmeyer on Dec 16 2016, 17:21.
USER-DPD: fix_eos*: partition all internal energy into the uMech term only This…
eff7238ff224
·Tim Mattox on Dec 16 2016, 16:25.
USER-DPD: Fix #define typo in pair_multi_lucy.h and pair_multi_lucy_rx.h
126fb22e9355
·Tim Mattox on Dec 16 2016, 16:08.

Dec 15 2016

USER-DPD: Update the header files to properly document all error statements…
0a90492c4447
·Tim Mattox on Dec 15 2016, 23:39.
USER-DPD: Bugfix for fix_rx and fix_eos_table_rx to handle restart files. Patch…
fed629c23e56
·Tim Mattox on Dec 15 2016, 23:10.
USER-DPD: Fix hard-wall force interaction bug, and ensure fraction is >= 0…
925481c3f40d
·Tim Mattox on Dec 15 2016, 22:46.

Dec 14 2016

update FixIntel code for new neighbor list code
da2ad5b6e0bd
·Axel Kohlmeyer on Dec 14 2016, 21:51.
restore change to make -DLAMMPS_MEMALIGN=64 default when USER-INTEL package is…
bfcab72268bf
·Axel Kohlmeyer on Dec 14 2016, 21:24.
patch 13Dec16: neighbor refactor, Stan pppm/disp bug fix, M Brown INTEL package…
f509f133afd9
·Steve Plimpton on Dec 14 2016, 01:14.
Merge pull request #185 from akohlmey/new-neighbor
624c57e9dacb
·sjplimp / GitHub on Dec 14 2016, 00:24.
Merge pull request #298 from akohlmey/collected-small-fixes
f3b355bcbea7
·sjplimp / GitHub on Dec 14 2016, 00:23.
added functionity to lib interface
ae5764beac4e
·Steve Plimpton on Dec 14 2016, 00:22.

Dec 12 2016

add deleted file in package to purge list
fda43c00fd99
·Axel Kohlmeyer on Dec 12 2016, 19:22.
Merge pull request #53 from stanmoore1/new-neighbor
b34be30be6f5
·Axel Kohlmeyer / GitHub on Dec 12 2016, 19:18.
Fixing Kokkos compile error
13b6196b8235
·Stan Moore on Dec 12 2016, 18:47.
Whitespace change
baf55c90f472
·Stan Moore on Dec 12 2016, 17:25.
Whitespace change
770f5d0bf736
·Stan Moore on Dec 12 2016, 17:24.
Updating to master
a31b00965a81
·Stan Moore on Dec 12 2016, 17:18.

Dec 10 2016

Merging
a5e46e3e6ad9
·Stan Moore on Dec 10 2016, 00:20.
Merging pull request
31be0da59008
·Stan Moore on Dec 10 2016, 00:17.
Merge pull request #1 from timattox/new-neighbor
0f3b2544a13c
·stanmoore1 / GitHub on Dec 10 2016, 00:08.
Merge branch 'new-neighbor' into new-neighbor
586514e05c51
·stanmoore1 / GitHub on Dec 10 2016, 00:08.

Dec 9 2016

More changes for Kokkos neighbor
43c459ba5694
·Stan Moore on Dec 9 2016, 23:56.
Merge pull request #52 from timattox/new-neighbor
b5c3d2f66c25
·Axel Kohlmeyer / GitHub on Dec 9 2016, 23:51.
USER-DPD: Make fix_shardlow request its own SSA-specific neighbor list, instead…
5187cb97e5f1
·Tim Mattox on Dec 9 2016, 22:42.
Prevent neighbor list copies between SSA and non-SSA neighbor list requests.
eff503e56c1f
·Tim Mattox on Dec 9 2016, 22:39.
make the output of the %CPU/OpenMP threads line consistent with compiling in…
cdcebab3bd63
·Axel Kohlmeyer on Dec 9 2016, 20:43.
make fix gcmc command overview consistent
ddf678da5161
·Axel Kohlmeyer on Dec 9 2016, 20:30.
Small tweaks to Kokkos neighbor
435421301b0b
·Stan Moore on Dec 9 2016, 16:37.

Dec 8 2016

Removing used Kokkos file
9b48c49f8348
·Stan Moore on Dec 8 2016, 17:18.
Fixed small typos in doc
d3d5ac17bf67
·Efrem Braun on Dec 8 2016, 04:37.

Dec 7 2016

Kokkos neighbor refactor
8318c6781697
·Stan Moore on Dec 7 2016, 21:00.
Merge branch 'new-neighbor' of github.com:akohlmey/lammps into new-neighbor
7c61dbf5e209
·Axel Kohlmeyer on Dec 7 2016, 19:43.
Merge branch 'master' into new-neighbor
39a12b15d7ea
·Axel Kohlmeyer on Dec 7 2016, 19:40.

Nov 30 2016

30Nov16 patch
fb3f597f411c
·Steve Plimpton on Nov 30 2016, 22:04.
Merge pull request #289 from akohlmey/collected-updates-and-bugfixes
d14814ae2efe
·sjplimp / GitHub on Nov 30 2016, 22:02.
new compute global/atom command, also bug fix for descending dump sorts
beb5a30f6750
·Steve Plimpton on Nov 30 2016, 22:01.
fix typo
7ddb6670c02a
·Axel Kohlmeyer on Nov 30 2016, 06:12.

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.
fix typo in compute cluster/atom docs
42d430168b8a
·Axel Kohlmeyer on Nov 29 2016, 13:24.
avoid issues detected by coverity scan
5ff5bc2a6ce2
·Axel Kohlmeyer on Nov 29 2016, 03:34.

Nov 28 2016

correct broken link to USER-SMD docs PDF
02ae2d218af5
·Axel Kohlmeyer on Nov 28 2016, 17:34.

Nov 24 2016

explicitly disallow dynamic groups with compute rdf
470908fc939d
·Axel Kohlmeyer on Nov 24 2016, 11:46.
bug fix for dump sort in descending order
6759630c1680
·Steve Plimpton on Nov 24 2016, 01:08.

Nov 23 2016

fix typo and USER-OMP support omission
87781771baf8
·Axel Kohlmeyer on Nov 23 2016, 15:02.

Nov 22 2016

rename compute pressure/grem to compute PRESSURE/GREM
df46b9aa38fc
·Axel Kohlmeyer on Nov 22 2016, 21:25.
Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into…
647c6f00ce2b
·Axel Kohlmeyer on Nov 22 2016, 20:51.
small typo and changes
237307eda238
·dstelter92 on Nov 22 2016, 18:16.
bugfix when parsing mpirun
d58dd4f15989
·dstelter92 on Nov 22 2016, 18:13.
added readme for grem examples
ae70f1090f18
·dstelter92 on Nov 22 2016, 18:05.
final prep for 22Nov patch
59d100ab57f6
·Steve Plimpton on Nov 22 2016, 17:23.
Merge pull request #288 from akohlmey/moltemplate-1.40
61e71d23eded
·sjplimp / GitHub on Nov 22 2016, 16:51.
Merge pull request #287 from rbberger/pylammps/docs
b6f2f0e6e95f
·sjplimp / GitHub on Nov 22 2016, 16:50.
Merge pull request #286 from akohlmey/small-fixes-and-updates
ff0441ac164e
·sjplimp / GitHub on Nov 22 2016, 16:49.
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.
removed extra file
3dff9f20184e
·dstelter92 on Nov 21 2016, 18:05.
modified temper_grem name to fit conventions, re-ran example to match
dab232c542c1
·dstelter92 on Nov 21 2016, 18:02.
update bundled version of moltemplate to v1.40
9e9d9d5aa541
·Axel Kohlmeyer on Nov 21 2016, 17:34.

Nov 20 2016

Merge pull request #49 from epfl-cosmo/fix-ipi
c982b174a236
·Axel Kohlmeyer / GitHub on Nov 20 2016, 01:36.
A tiny bugfix for the reset flag, and a brief explanation of the changes
87a5a35bad56
·Michele Ceriotti on Nov 20 2016, 00:44.
Merge branch 'fix-ipi-update' of https://github.com/akohlmey/lammps into fix-ipi
fd174ce2b1bc
·Michele Ceriotti on Nov 20 2016, 00:04.

Nov 19 2016

Merge branch 'master' of github.com:lammps/lammps
b11f376a4f89
·Michele Ceriotti on Nov 19 2016, 23:25.
correct accelerator flags for dpd styles in pair style overview
230b29eae652
·Axel Kohlmeyer on Nov 19 2016, 17:47.
Created PyLammps documentation
2383c31f1565
·Richard Berger on Nov 19 2016, 07:58.

Nov 18 2016

be more thorough in initializing optional data in pair style dpd/fdt/energy
e175a18bdbd0
·Axel Kohlmeyer on Nov 18 2016, 22:18.
update .gitignore for recent addition
a5bde82e3759
·Axel Kohlmeyer on Nov 18 2016, 21:38.
also remove generated html files with 'make clean' in docs folder
d787afcca964
·Axel Kohlmeyer on Nov 18 2016, 21:37.
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.
Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem…
78e018829fd2
·Axel Kohlmeyer on Nov 18 2016, 20:48.
update for fix ipi from michele ceriotti
c78914e7b334
·Axel Kohlmeyer on Nov 18 2016, 15:21.
synchronize USER-SMD examples with code
635f3ce128ec
·Axel Kohlmeyer on Nov 18 2016, 14:09.
Merge branch 'master' into doc-updates
81f68e06fde9
·Axel Kohlmeyer on Nov 18 2016, 02:44.
new 17Nov16 patch and stable
4b51719e67c2
·Steve Plimpton on Nov 18 2016, 00:51.
compute pressure doc change
25d7be5f3dd5
·Steve Plimpton on Nov 18 2016, 00:11.

Nov 17 2016

revised temper_grem example, better file management
2a026c9ad8ea
·dstelter92 on Nov 17 2016, 18:53.
modified temper_grem example with more exchanges
4a3091f844ef
·dstelter92 on Nov 17 2016, 17:24.
Merge pull request #278 from akohlmey/pair-agni
74c0e4dd5c10
·sjplimp / GitHub on Nov 17 2016, 17:04.
Merge pull request #276 from akohlmey/doc-updates
073e8a052485
·sjplimp / GitHub on Nov 17 2016, 17:02.
Merge pull request #275 from andeplane/IP_VORONOI
5320bbf58513
·sjplimp / GitHub on Nov 17 2016, 17:01.

Historymasterf553e230dbcbd540d9d637d…

Dec 27 2016

Dec 21 2016

Dec 20 2016

Dec 19 2016

Dec 16 2016

Dec 15 2016

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Dec 12 2016

Dec 10 2016

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Dec 7 2016

Nov 30 2016

Nov 29 2016

Nov 28 2016

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Nov 17 2016

History
masterf553e230dbcbd540d9d637d…