Diffusion lammps (master) History

lammps/src
master3f1f51c1c7551165d023f82…

Dec 19 2016

Changes necessary for runtime testing of Kokkos styles
3f1f51c1c755
·Stan Moore on Dec 19 2016, 21:31.
Porting recent changes from USER-DPD package to KOKKOS package
21bb603b9318
·Stan Moore on Dec 19 2016, 21:30.

Dec 17 2016

Small whitespace tweak to pair_dpd_fdt_energy
ac57f4721cea
·Stan Moore on Dec 17 2016, 01:14.
Whitespace cleanup to pair_dpd_fdt_energy, should be cherry-picked to Master
5cae3eca8c43
·Stan Moore on Dec 17 2016, 01:09.

Dec 16 2016

Merge branch 'master' into USER-DPD_kokkos: as of 17Dec16 patch
8474453efdd1
·Tim Mattox on Dec 16 2016, 21:02.
Fixing runtime issues in fix_eos_table_rx_kokkos
cfa61b98aec5
·Stan Moore on Dec 16 2016, 20:37.
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.
Fixing runtime issues with pair_exp6_rx_kokkos
d93e3d1cee93
·Stan Moore on Dec 16 2016, 18:06.
Fixing Kokkos memory deallocation issue
f47a40b2e4ea
·Stan Moore on Dec 16 2016, 18:02.
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

Adding Kokkos version of fix_property_atom
a3c1d385e84a
·Stan Moore on Dec 15 2016, 23:50.
Change to fix_property_atom to allow virtual override of grow_arrays() function
d5f8f36442bf
·Stan Moore on Dec 15 2016, 23:48.
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.
Updates to Kokkos files
c0d6cbbdd3f1
·Stan Moore on Dec 15 2016, 19:18.

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.
Updates to Kokkos files
a9d26b3f4aad
·Stan Moore on Dec 14 2016, 20:58.
Merging from master to 13Dec16 version
3e2cd6d265db
·Stan Moore on Dec 14 2016, 19:46.
Merge branch 'master' into USER-DPD_kokkos
d47c6b276105
·Stan Moore on Dec 14 2016, 19:25.
patch 13Dec16: neighbor refactor, Stan pppm/disp bug fix, M Brown INTEL package…
f509f133afd9
·Steve Plimpton on Dec 14 2016, 01:14.
Reverting accidental change
f93c62d3e203
·Stan Moore on Dec 14 2016, 00:54.
Adding Kokkos files
1dbf6d443f45
·Stan Moore on Dec 14 2016, 00:43.
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.
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 pull request
31be0da59008
·Stan Moore on Dec 10 2016, 00:17.

Dec 9 2016

More changes for Kokkos neighbor
43c459ba5694
·Stan Moore on Dec 9 2016, 23:56.
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.
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.

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

Merge branch 'master' into USER-DPD_kokkos: up to date to 30Nov16 patch
3f68d370b505
·Tim Mattox on Nov 30 2016, 22:57.
Finish moving/integrating atom_vec_dpd_kokkos into the Kokkos package
6e6776f39635
·Tim Mattox on Nov 30 2016, 22:25.
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.

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 28 2016

Integrating pair_dpd_fdt_energy_kokkos files
6d94439cfe6f
·Stan Moore on Nov 28 2016, 22:42.
Adding pair_exp6_rx_kokkos files
91e38720d5d6
·Stan Moore on Nov 28 2016, 22:25.

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 22 2016

rename compute pressure/grem to compute PRESSURE/GREM
df46b9aa38fc
·Axel Kohlmeyer on Nov 22 2016, 21:25.
final prep for 22Nov patch
59d100ab57f6
·Steve Plimpton on Nov 22 2016, 17:23.
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

Integrating atom_vec_dpd into the Kokkos package
75907916045f
·stamoor on Nov 21 2016, 21:54.
small comment/whitespace tweak
78932159642f
·Axel Kohlmeyer on Nov 21 2016, 18:46.
USER-DPD: aplly unpack_comm_hybrid bugfix d31121b to atom_vec_dpd_kokkos.cpp
8f7815720229
·Tim Mattox on Nov 21 2016, 18:32.
USER-DPD: initial Kokkos port, first steps from Aug 24th ARL Kokkos hackathon…
1d939231a49d
·Tim Mattox on Nov 21 2016, 18:21.
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.

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

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.
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.
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

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.
Merge pull request #274 from andeplane/IP_POEMS
44488198240f
·sjplimp / GitHub on Nov 17 2016, 17:01.
Merge pull request #273 from akohlmey/auto-memalign
300ac30332a0
·sjplimp / GitHub on Nov 17 2016, 17:01.
Merge pull request #271 from akohlmey/tersoff-modc
2535e44991a2
·sjplimp / GitHub on Nov 17 2016, 17:00.
Merge pull request #242 from andeplane/vashishta_kokkos
cdae7943833d
·sjplimp / GitHub on Nov 17 2016, 17:00.
Kokkos updates by Stan
8756a1017dc8
·Steve Plimpton on Nov 17 2016, 16:58.
Re-run example with debug off
5ac2d9532ed6
·dstelter92 on Nov 17 2016, 15:43.
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.
add restrict to CCFLAGS for makefiles intended for intel compilers
22d93fe8fbab
·Axel Kohlmeyer on Nov 16 2016, 20:31.
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.

lammps/srcmaster3f1f51c1c7551165d023f82…

Dec 19 2016

Dec 17 2016

Dec 16 2016

Dec 15 2016

Dec 14 2016

Dec 12 2016

Dec 10 2016

Dec 9 2016

Dec 8 2016

Dec 7 2016

Nov 30 2016

Nov 29 2016

Nov 28 2016

Nov 24 2016

Nov 22 2016

Nov 21 2016

Nov 20 2016

Nov 18 2016

Nov 17 2016

Nov 16 2016

lammps/src
master3f1f51c1c7551165d023f82…