Diffusion lammps (master) History

History
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.
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

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.
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

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.
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

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.
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.

Historymaster3f1f51c1c7551165d023f82…

Dec 19 2016

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Nov 30 2016

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Nov 18 2016

History
master3f1f51c1c7551165d023f82…