Diffusion lammps (master) History

History
masterc31f1e9f22524ce03de2a8e…

Jan 9 2017

add fix mscg command, example, lib
c31f1e9f2252
·Steve Plimpton on Jan 9 2017, 21:36.

Jan 6 2017

patch 6Jan17
51fa33a407c7
·Steve Plimpton on Jan 6 2017, 19:14.
enable pppm/tip4p to work with triclinic
142770cb2a69
·Steve Plimpton on Jan 6 2017, 18:38.
Merge pull request #324 from ibaned/pair-table-kokkos-inherit
63f202501b27
·sjplimp / GitHub on Jan 6 2017, 18:10.
Merge pull request #323 from akohlmey/pppm-cg-triclinic
83da5d3b5d6f
·sjplimp / GitHub on Jan 6 2017, 18:10.
Merge pull request #319 from andeplane/domain_bug
ebbf60b1120b
·sjplimp / GitHub on Jan 6 2017, 18:03.
Merge pull request #318 from andeplane/initialize_pointers
12c4fa25e8b1
·sjplimp / GitHub on Jan 6 2017, 18:03.
Merge pull request #310 from EfremBraun/master
3ac58452de6a
·sjplimp / GitHub on Jan 6 2017, 18:02.
Merge pull request #315 from Pakketeretet2/github-tutorial-update
9b348d567bd6
·sjplimp / GitHub on Jan 6 2017, 18:01.
Merge pull request #314 from stanmoore1/fix-momentum-kokkos
467377094aad
·sjplimp / GitHub on Jan 6 2017, 18:01.
Merge pull request #313 from stanmoore1/kokkos_bugfixes
5656e90b7882
·sjplimp / GitHub on Jan 6 2017, 18:00.
Merge pull request #309 from giacomofiorin/colvars-2016-12-22
41a6a3076e17
·sjplimp / GitHub on Jan 6 2017, 17:58.
Merge pull request #306 from timattox/USER-DPD_updates
d4e8d4738769
·sjplimp / GitHub on Jan 6 2017, 17:58.
pair TIP4P bug fix for cutoffs >> box size
f6a819580c6b
·Steve Plimpton on Jan 6 2017, 17:57.
polish the introduction, some more clarifications, corrections and formatting…
6af56e686d6a
·Axel Kohlmeyer on Jan 6 2017, 14:31.
typo fixed
eb1c6a225c1b
·Stefan Paquay on Jan 6 2017, 11:54.
Merged Axel's suggestions and updated text
4d0a6d83bdcb
·Stefan Paquay on Jan 6 2017, 11:51.
Merge branch 'github-tutorial-update' of https://github.
958722573f72
·Stefan Paquay on Jan 6 2017, 11:44.
Updated text and images on reverse pull requests
9d4667097274
·Stefan Paquay on Jan 6 2017, 11:44.
Updated text and images on reverse pull requests
1a9f2df3d04a
·Stefan Paquay on Jan 6 2017, 11:44.
Merge pull request #1 from akohlmey/pull-315
1310438c8b39
·Stefan Paquay / GitHub on Jan 6 2017, 11:40.
make PairTable::allocate() virtual
9bf771207d7f
·Dan Ibanez on Jan 6 2017, 04:46.
Revert "move enum to pair.h"
b9144d63325d
·Dan Ibanez on Jan 6 2017, 04:22.

Jan 5 2017

protect PairTable dtor with copymode
267f05e5ca0c
·Dan Ibanez on Jan 5 2017, 23:38.
move enum to pair.h
aebc8ea82671
·Dan Ibanez on Jan 5 2017, 23:38.
fix several GPU memory bugs in pair_table_kokkos
53a1de1d4081
·Dan Ibanez / Dan Ibanez on Jan 5 2017, 23:38.
fix crash in create_kokkos_tables
d059b5d3344f
·Dan Ibanez / Dan Ibanez on Jan 5 2017, 23:38.
fix allocation regressions in PairTableKokkos
7cff343680ce
·Dan Ibanez on Jan 5 2017, 23:38.
PairTableKokkos : public PairTable
a1ac86108494
·Dan Ibanez on Jan 5 2017, 23:38.
try PairTableKokkos : public PairTable
17bdb57bb469
·Dan Ibanez on Jan 5 2017, 23:38.

Jan 4 2017

some formatting updates and text rewrites in the "do not use git add -a" section
fe14158c10b7
·Axel Kohlmeyer on Jan 4 2017, 19:13.
Highlighted the assignee, maintainer changes, and mentioned LAMMPS collaborator
0bcbcca14043
·Stefan Paquay on Jan 4 2017, 17:28.
fix warning about enum comparisons
4cfe122ac692
·Dan Ibanez / Stan Moore on Jan 4 2017, 16:10.
Merge pull request #5 from ibaned/kokkos-fixes
b46629ee39f2
·Stan Moore / GitHub on Jan 4 2017, 16:06.
NULLing pointers after delete
42bbeb3f16cf
·Anders Hafreager on Jan 4 2017, 16:04.
Added explaination for assignee, changes pushed by others and collaborator.
933b288ce934
·Stefan Paquay on Jan 4 2017, 14:31.

Jan 3 2017

prevent implicit dereference of s_CTEMP
a7c5905ca4ec
·Dan Ibanez on Jan 3 2017, 23:17.
Fixed bug in lamda_box_corners function
37d5567f6d8b
·Anders Hafreager on Jan 3 2017, 11:54.
Initializing pointers in neighbor.cpp
b10d0c17eca3
·Anders Hafreager on Jan 3 2017, 11:24.
Add warning formatting
4f45d39ac72b
·Richard Berger on Jan 3 2017, 02:34.

Jan 2 2017

make it more explicit, that master needs to be updated and feature branches…
7d057d4c8368
·Axel Kohlmeyer on Jan 2 2017, 19:02.
Updated some inconsistent text.
4f096dbad5cd
·Stefan Paquay on Jan 2 2017, 18:53.
Small changes to tutorial text.
18b12efc9f6f
·Stefan Paquay on Jan 2 2017, 18:25.
Second update round to text and images, a third will follow after succesful…
2c7fea1e0d01
·Stefan Paquay on Jan 2 2017, 18:15.
Almost done with the tutorial now
4d98bbdfa502
·Stefan Paquay on Jan 2 2017, 18:08.
Finally updated the github tutorial.
391ab761a40d
·Stefan Paquay on Jan 2 2017, 17:55.

Dec 28 2016

Merge pull request #1 from akohlmey/pull-310
b0ebd3ef4e17
·Efrem Braun / GitHub on Dec 28 2016, 23:12.
add authorship attribution
94c4f8fe5f13
·Axel Kohlmeyer on Dec 28 2016, 23:03.
Moved fix_nvk to USER-MISC, updated documentation to reflect move
aa146e9b383c
·Efrem Braun on Dec 28 2016, 19:06.
Disallowing full neighborlist for pair_tersoff_kokkos styles until a bugfix is…
eca9539f84f7
·Stan Moore / Stan Gerald Moore (stamoor) on Dec 28 2016, 18:59.
Fixing Kokkos bug when many atom types
27172c4a553b
·Stan Moore / Stan Gerald Moore (stamoor) on Dec 28 2016, 18:59.
Fixing bug with Kokkos and reading restart files
4f195254af35
·Stan Moore / Stan Gerald Moore (stamoor) on Dec 28 2016, 18:59.
rename region_block_kokkos inside()
9a0007a13f43
·Dan Ibanez / Stan Gerald Moore (stamoor) on Dec 28 2016, 18:56.
silence "implicit dereference" warning
994f36bc6f8b
·Dan Ibanez / Stan Gerald Moore (stamoor) on Dec 28 2016, 18:56.
add missing return in comm_tiled_kokkos
b3557bfbf50f
·Dan Ibanez / Stan Gerald Moore (stamoor) on Dec 28 2016, 18:55.
repair sync bugs in fix_momentum_kokkos
371df8ea72d6
·Dan Ibanez / Stan Gerald Moore (stamoor) on Dec 28 2016, 18:51.
ensure velocity is marked as modified before syncing
06ae2804f6c2
·Dan Ibanez / Stan Gerald Moore (stamoor) on Dec 28 2016, 18:51.
Made documentation changes to fix nvk
68814d4fc818
·Efrem Braun on Dec 28 2016, 16:26.
Fix nvk implemented.
616ca1de0345
·Efrem Braun on Dec 28 2016, 16:17.

Dec 27 2016

Fix missing force with extended-Lagrangian mass
b0263e87bbaa
·Giacomo Fiorin on Dec 27 2016, 23:16.
Fix typo
925f42727f32
·Giacomo Fiorin on Dec 27 2016, 20:26.
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 24 2016

synchronize pppm/cg with pppm and remove block on triclinic
634eb357d2a7
·Axel Kohlmeyer on Dec 24 2016, 22:09.

Dec 23 2016

USER-DPD: bugfix for new PairExp6rx::polynomialScaling() function.
a1036f2d74be
·Tim Mattox on Dec 23 2016, 17:36.

Dec 22 2016

USER-DPD: update example input and output (see commits 3faa57 and eff7238)
c301d70333a9
·Tim Mattox on Dec 22 2016, 23:32.
USER-DPD: update documentation for changes in commit 3faa57
781daad2a02d
·Tim Mattox on Dec 22 2016, 23:31.
USER-DPD: Several updates to *_rx files: 1) Added MY_EPSILON to handle machine…
3faa57a413d2
·Tim Mattox on Dec 22 2016, 23:15.
USER-DPD: remove unused variable, and convert some constants to MY_EPSILON
fa435fb51464
·Tim Mattox on Dec 22 2016, 23:05.
USER-DPD: update reference output to reflect changes from commit eff7238
ba96fcc15a3f
·Tim Mattox on Dec 22 2016, 22:21.

Dec 21 2016

Merge pull request #2 from ibaned/fix-momentum-kokkos
304f65b16424
·stanmoore1 / GitHub on Dec 21 2016, 20:23.
Merge branch 'debug-cuda' into fix-momentum-kokkos
4c33f31265ce
·Dan Ibanez on Dec 21 2016, 18:57.
need to sync new velocities back to host
ae8d882b0302
·Dan Ibanez on Dec 21 2016, 18:57.
workaround CUDA View::reference_type
7559bc9c5f25
·Dan Ibanez on Dec 21 2016, 18:21.
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.
allow constructing Few from array on device
f3327ca214c6
·Dan Ibanez on Dec 21 2016, 17:21.
allow fix momentum angular with CUDA
54963ba7da9b
·Dan Ibanez on Dec 21 2016, 16:55.
CUDA-friendly fix_momentum_kokkos angular
ea76041803b9
·Dan Ibanez on Dec 21 2016, 16:54.
draft CUDA-callable version of Domain::unmap
7fb4faa4392e
·Dan Ibanez on Dec 21 2016, 16:53.
allow constructing Few from C array
41c9357ddea6
·Dan Ibanez on Dec 21 2016, 16:53.
add kokkos_few.h to .gitignore for /src
d1a55ad2e07d
·Dan Ibanez on Dec 21 2016, 16:07.
get fix_momentum_kokkos to compile on White
d9a0f575f6ce
·Dan Ibanez on Dec 21 2016, 16:01.
put Few in the global namespace...
01e3a316395d
·Dan Ibanez on Dec 21 2016, 16:01.
silence warning about partial x2lamda overload
992becc75fea
·Dan Ibanez on Dec 21 2016, 16:00.
add a Makefile for the White testbed
8b5e15e979da
·Dan Ibanez on Dec 21 2016, 00:30.
start working on fix_momentum Kokkos+CUDA
b2b33cca16aa
·Dan Ibanez on Dec 21 2016, 00:30.
install kokkos_few, and remove Int
2ceee6b9be3a
·Dan Ibanez on Dec 21 2016, 00:19.
start porting my Few class into this code
386c12c970c1
·Dan Ibanez on Dec 21 2016, 00:09.

Dec 20 2016

fix_momentum_kokkos: don't override init()
590f31755091
·Dan Ibanez on Dec 20 2016, 19:03.
USER-DPD: more whitespace fixes
c4e02a5d2b60
·Tim Mattox on Dec 20 2016, 17:17.

Dec 19 2016

preemptive changes for Kokkos+CUDA
c7ac9e79cb9e
·Dan Ibanez on Dec 19 2016, 21:17.
USER-DPD: Whitespace cleanup to pair_dpd_fdt_energy.cpp
2ba424e1a36e
·Tim Mattox on Dec 19 2016, 21:11.
got fix_momentum_kokkos to compile
ca30c1ec8850
·Dan Ibanez on Dec 19 2016, 21:08.
draft the parallel_* constructs based on lambdas
a1b441a71fa7
·Dan Ibanez on Dec 19 2016, 20:02.
first draft
f6f2170369e9
·Dan Ibanez on Dec 19 2016, 19:28.

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.

Historymasterc31f1e9f22524ce03de2a8e…

Jan 9 2017

Jan 6 2017

Jan 5 2017

Jan 4 2017

Jan 3 2017

Jan 2 2017

Dec 28 2016

Dec 27 2016

Dec 24 2016

Dec 23 2016

Dec 22 2016

Dec 21 2016

Dec 20 2016

Dec 19 2016

Dec 16 2016

History
masterc31f1e9f22524ce03de2a8e…