Diffusion lammps (master) History

lammps/src/USER-DPD
mastera062944de95e013abafb460…

Jun 26 2017

Merge branch 'master' into USER-DPD_kokkos_testing
ea4d11fc5eff
·Stan Moore on Jun 26 2017, 17:36.

Jun 20 2017

add C++ format identifiers to .h files
ffa906de6ff6
·Axel Kohlmeyer on Jun 20 2017, 22:18.

Jun 19 2017

Removing atom2bin change since ssa neighlists aren't be used for occasional…
67a0183b3332
·Stan Moore on Jun 19 2017, 23:23.
augment fix shardlow check for ordering fixes to be KOKKOS compatible
f5047ac3c7f9
·Axel Kohlmeyer on Jun 19 2017, 23:23.
Fixing error checks
b96b6b9cd775
·Stan Moore on Jun 19 2017, 22:04.
Updating to master
da0dcbe0bb2a
·Stan Moore on Jun 19 2017, 18:56.

Jun 15 2017

restore heuristics for checking against integrators that broke after PR #499…
8728a8ddae67
·Axel Kohlmeyer on Jun 15 2017, 21:16.

May 25 2017

Updating from master to 19May17
2cf83d9fca6e
·Stan Moore on May 25 2017, 19:21.

May 18 2017

Merge pull request #485 from akohlmey/pair_settings_cut_bugfix
30babd81570f
·sjplimp / GitHub on May 18 2017, 17:12.

May 16 2017

bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
7f9a331c7355
·Steve Plimpton on May 16 2017, 23:51.
correct the inner loop range for resetting cutoffs when redefining a pair style
51fc386e7224
·Axel Kohlmeyer on May 16 2017, 06:26.

Apr 5 2017

Merge branch 'master' into USER-DPD_kokkos as of patch 31Mar17
bceaa5761426
·Tim Mattox on Apr 5 2017, 21:05.

Apr 1 2017

fix memory leaks in pair_tabl_rx_kokkos
fe82926c1f41
·Dan Ibanez / Stan Moore on Apr 1 2017, 01:04.

Mar 27 2017

remove dead code and reduce trivial compiler warnings (clang++)
c041727e4fed
·Axel Kohlmeyer on Mar 27 2017, 20:28.

Mar 18 2017

USER-DPD: bugfix for npair_half_bin_newton_ssa when bonds are involved. Only…
0cd3f0cd63f2
·Tim Mattox on Mar 18 2017, 00:22.

Mar 17 2017

Merge branch 'master' of https://github.com/lammps/lammps into USER-DPD_kokkos
1c749d5cf590
·Stan Moore on Mar 17 2017, 19:09.
Remove unneeded restart_peratom flags
d31c591b60f7
·Stan Moore on Mar 17 2017, 16:40.

Mar 12 2017

USER-DPD: fix_shardlow's neighbor request needs "newton on" override. Even if…
b1b377cb5947
·Tim Mattox on Mar 12 2017, 22:48.
USER-DPD: Make newton-off warning in pair_dpd_fdt* be more selective. If using…
d6f6c6faf1ec
·Tim Mattox on Mar 12 2017, 21:05.

Mar 10 2017

Merge branch 'master' into USER-DPD_kokkos
c7eadfdefd7f
·Tim Mattox on Mar 10 2017, 22:29.

Mar 7 2017

Fix spelling "correction" from 3a054d1a: iterations not interactions. :-)
42d3a8f4982d
·Tim Mattox on Mar 7 2017, 21:41.
Merge branch 'master' of https://github.com/lammps/lammps into USER-DPD_kokkos
de2730522733
·Stan Moore on Mar 7 2017, 19:47.
Merge pull request #399 from rbberger/docs_spelling_fixes
920641bbffbc
·sjplimp / GitHub on Mar 7 2017, 17:47.
Fix more typos in src files
3a054d1a82b2
·Richard Berger on Mar 7 2017, 06:55.

Mar 3 2017

Merge branch 'USER-DPD_bugfix' into USER-DPD_kokkos, pair_multi_lucy_rx
27d6284ebe75
·Tim Mattox on Mar 3 2017, 15:52.
USER-DPD: pair_multi_lucy_rx bugfix for systems with multiple atom types
763a00e8b02e
·Tim Mattox on Mar 3 2017, 15:29.

Mar 1 2017

Merge branch 'USER-DPD_kokkos' into USER-DPD_kokkos_ssa_debug
03c05537fb7c
·Tim Mattox on Mar 1 2017, 21:49.
Merge branch 'USER-DPD_bugfix' into USER-DPD_kokkos, AtomVecDPD hybrid bugfix
8c625a52de92
·Tim Mattox on Mar 1 2017, 21:29.
USER-DPD bugfix: make atom_vec_dpd work properly with atom_vec_hybrid. We were…
9a560b90914c
·Tim Mattox on Mar 1 2017, 21:22.
Merge branch 'USER-DPD_kokkos' into USER-DPD_kokkos_ssa_debug
bf1794f59a1a
·Tim Mattox on Mar 1 2017, 16:29.
Merge branch 'USER-DPD_bugfix' into USER-DPD_kokkos
3ae77e718afb
·Tim Mattox on Mar 1 2017, 15:45.

Feb 28 2017

USER-DPD: correct off-by-one errors in PairMultiLucyRX::coeff()
1dc78a7e58c8
·Tim Mattox on Feb 28 2017, 23:45.
USER-DPD: correct off-by-one errors in PairTableRX::coeff()
7a593c2fc886
·Tim Mattox on Feb 28 2017, 20:25.

Feb 26 2017

Make pair_dpd_fdt_energy's random seed public so fix_shardlow can use it.
e4b544f934bd
·Tim Mattox on Feb 26 2017, 23:53.

Feb 25 2017

USER-DPD: add "#ifdef DEBUG_PAIR_CT" debugging code to fix_shardlow*
e4500859a3e2
·Tim Mattox on Feb 25 2017, 04:24.

Feb 22 2017

USER-DPD: fix typo in NPairHalfBinNewtonSSA::build(): sz1 instead of sx1…
19ffe5931529
·Tim Mattox on Feb 22 2017, 21:08.
USER-DPD: move centroid bin of stencil_ssa to the first slot. Eliminates a…
37810bdc5302
·Tim Mattox on Feb 22 2017, 21:08.
USER-DPD: change nstencil_ssa[] to eliminate a corner case Saves a conditional…
c2ee3285fc79
·Tim Mattox on Feb 22 2017, 21:08.
USER-DPD: Rework SSA to use a new neighbor list structure, ready for Kokkos…
4b3197202ba2
·Tim Mattox on Feb 22 2017, 21:08.
USER-DPD: SSA with Kokkos: Reorder stencil subphases to make things easier.
52aaad907f35
·Tim Mattox on Feb 22 2017, 21:08.
USER-DPD: Use subphases when processing AIR zero (locals) in SSA. NOTE: pair…
be166cb5bf37
·Tim Mattox on Feb 22 2017, 21:08.
USER-DPD: Split the SSA stencil and neighbor list into subphases. NOTE: pair…
ee83b755eae4
·Tim Mattox on Feb 22 2017, 21:08.
USER-DPD: renumber AIRs back to 1-7 for ghosts, and just 0 for locals. This…
ce2da5068b6e
·Tim Mattox on Feb 22 2017, 21:08.
USER-DPD: remove use of ssaAIR[], move coord2ssaAIR() to nbin_ssa.cpp Saves an…
641bb4bb16c8
·Tim Mattox on Feb 22 2017, 21:08.
USER-DPD: remove broken code for building SSA half neighbor list from full
f73c9a43aba9
·Tim Mattox on Feb 22 2017, 21:08.
USER-DPD: remove unneeded gairct_ssa[] & anum vars, and some > 0 guards
3dddeef365cf
·Tim Mattox on Feb 22 2017, 21:08.
USER-DPD: properly compute AIRct_ssa values, and use them in fix_shardlow.
fb279a87f5ea
·Tim Mattox on Feb 22 2017, 21:08.
USER-DPD: Correct an error message typo.
e9d46f4e7acb
·Tim Mattox on Feb 22 2017, 21:08.
USER-DPD: track & use the extent of the local atoms in the bins
e42678ed517d
·Tim Mattox on Feb 22 2017, 21:08.
USER-DPD: Make another version of coord2bin() for nbin_ssa
ff2786c86c4c
·Tim Mattox on Feb 22 2017, 21:08.
USER-DPD: Copy inline coord2bin() functions from nbin_kokkos into nbin_ssa
638448676404
·Tim Mattox on Feb 22 2017, 21:08.
USER-DPD: new neighbor list code for SSA that gives neighbors to ghosts. This…
0512e7886067
·Tim Mattox on Feb 22 2017, 21:08.
USER-DPD: make pair_dpd_fdt* check more generically for use of fix_shardlow…
2db66e49b444
·Tim Mattox on Feb 22 2017, 21:08.
Merge branch 'FixRX_Kokkos_merge' into USER-DPD_kokkos
e76cad358b3b
·Tim Mattox on Feb 22 2017, 20:25.
Merge branch 'master' into USER-DPD_kokkos as of patch 21Feb17
83988a1026f4
·Tim Mattox on Feb 22 2017, 17:29.

Feb 21 2017

Merge pull request #378 from timattox/USER-DPD_ssa_update
cb9d42da0896
·sjplimp / GitHub on Feb 21 2017, 23:50.
new SNAP potential for W
1cd4c48cccdb
·Steve Plimpton on Feb 21 2017, 23:49.

Feb 13 2017

Removed printf's from FixRXKokkos and FixRX.
acc5bde0fe53
·Christopher Stone on Feb 13 2017, 22:36.
Switched to operator()'s and Tag's for the Kokkos launch objects.
799d55e09713
·Christopher Stone on Feb 13 2017, 22:33.
Updated KOKKOS installer and updated USER-DPD FixRx to match KOKKOS version.
70fa9189a8c8
·Christopher Stone on Feb 13 2017, 22:33.
Merge branch 'USER-DPD_ssa_update' into USER-DPD_kokkos
dc16228a602d
·Tim Mattox on Feb 13 2017, 21:03.
USER-DPD: performance optimizations to ssa_update() in fix_shardlow Overall…
15008c9d1889
·Tim Mattox on Feb 13 2017, 19:11.

Jan 27 2017

Merge remote branch 'upstream/master' into USER-DPD_kokkos
f3c591960603
·Stan Moore on Jan 27 2017, 16:08.

Jan 23 2017

Possible uninitialized variable in USER-DPD/pair_exp6_rx.cpp bugfix.
c8260af37cc0
·Christopher Stone on Jan 23 2017, 19:34.

Jan 20 2017

Merge branch 'master' into USER-DPD_kokkos as of patch 20 Jan 2017.
f9bc81b92400
·Tim Mattox on Jan 20 2017, 22:43.
Merge pull request #345 from timattox/USER-DPD_another_zero_compute
f8d3c4c7403d
·sjplimp / GitHub on Jan 20 2017, 21:14.
Merge pull request #13 from timattox/master
0887ff127337
·Stan Moore / GitHub on Jan 20 2017, 17:37.
simplified neighbor list copying to avoid possible same-timestep re-build issues
9a299875dade
·Steve Plimpton on Jan 20 2017, 01:01.

Jan 18 2017

USER-DPD: Also apply "check if a0 is zero" optimization to pair_dpd_fdt This…
f6cd98636b8b
·Tim Mattox on Jan 18 2017, 22:17.
USER-DPD: cleanup initialization of splitFDT_flag in pair_dpd_fdt.cpp
05cafb716fcb
·Tim Mattox on Jan 18 2017, 21:51.
Merge branch 'master' into USER-DPD_kokkos as of 3af4b3c28 on 18 Jan. 2017…
4f2fcee6df92
·Tim Mattox on Jan 18 2017, 21:08.
Merge pull request #344 from timattox/USER-DPD_zero_compute
7fc097058708
·sjplimp / GitHub on Jan 18 2017, 19:31.

Jan 17 2017

USER-DPD: Skip a0*stuff computations, if a0 was set to zero in pair_coeff. This…
4eb08a5822c5
·Tim Mattox on Jan 17 2017, 21:55.
Merge branch 'master' into USER-DPD_kokkos as of patch 17Jan17
883385c8e449
·Tim Mattox on Jan 17 2017, 19:19.
USER-DPD: bugfix for a segfault when using MOLECULE and DPD together.
01609f55e2b3
·Tim Mattox on Jan 17 2017, 18:47.

Jan 14 2017

Make fix_rx request its own neighbor list
fa00e0593fc7
·Stan Gerald Moore (stamoor) on Jan 14 2017, 23:39.

Jan 9 2017

Merge branch 'pair-table-rx-inherit' of https://github.com/ibaned/lammps into…
9807062594dd
·Tim Mattox on Jan 9 2017, 19:39.
Merge branch 'master' as of patch 6Jan17 into USER-DPD_kokkos
26d50853e96c
·Tim Mattox on Jan 9 2017, 19:12.

Jan 6 2017

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.
put enum back in .cpp file
d8ddef37ed54
·Dan Ibanez on Jan 6 2017, 04:56.
remove duplicate enum
70927d08e734
·Dan Ibanez / Dan Ibanez on Jan 6 2017, 04:53.
fix compilation
3941fe9ab748
·Dan Ibanez / Dan Ibanez on Jan 6 2017, 04:53.
trying PairTableRX : public PairTable
318ab9a18506
·Dan Ibanez / Dan Ibanez on Jan 6 2017, 04:53.

Jan 5 2017

Fixed error->all instead of error->one bug in USER-DPD/fix_shardlow.cpp.
8503ac22a859
·Christopher Stone on Jan 5 2017, 19:58.

Jan 3 2017

Updating pair_exp6_rx_kokkos to USER-DPD changes
f220b07625b7
·Stan Moore on Jan 3 2017, 18:36.

Dec 23 2016

Merging USER-DPD updates
cc1b55e0310a
·Stan Moore on Dec 23 2016, 20:36.
USER-DPD: bugfix for new PairExp6rx::polynomialScaling() function.
a1036f2d74be
·Tim Mattox on Dec 23 2016, 17:36.

Dec 22 2016

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.
Change to allow pair_dpd_fdt_energy_kokkos
a4ab877c4672
·Stan Moore on Dec 22 2016, 21:16.
CPU runtime tested version of pair_multi_lucy_rx_kokkos
f6fe61196da6
·Stan Moore on Dec 22 2016, 19:34.

Dec 20 2016

Merge branch 'USER-DPD_whitespace' into USER-DPD_kokkos
07bee3900295
·Tim Mattox on Dec 20 2016, 18:23.
USER-DPD: more whitespace fixes
c4e02a5d2b60
·Tim Mattox on Dec 20 2016, 17:17.
Change necessary for pair_exp6_rx_kokkos to compile on GPU
889ee78f8ba0
·Stan Moore on Dec 20 2016, 01:15.

Dec 19 2016

Adding CPU runtime tested version of pair_dpd_fdt_energy_kokkos
99910fc43241
·Stan Moore on Dec 19 2016, 23:27.
Changes necessary for runtime testing of Kokkos styles
3f1f51c1c755
·Stan Moore on Dec 19 2016, 21:31.
USER-DPD: Whitespace cleanup to pair_dpd_fdt_energy.cpp
2ba424e1a36e
·Tim Mattox on Dec 19 2016, 21:11.

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.