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lammps/src/USER-DPD
lammm-devel

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CommitAuthorDetailsCommitted
b0bba1976b33Tim Mattox
USER-DPD: remove unused coord2bin() variants, and add ISFINITE checks 
Oct 16 2017
3e6cdd140011Tim Mattox
USER-DPD: finish renaming #ifdef DEBUG_PAIR_CT to DEBUG_SSA_PAIR_CT 
Aug 30 2017
ea4d11fc5effStan Moore
Merge branch 'master' into USER-DPD_kokkos_testing 
Jun 26 2017
ffa906de6ff6Axel Kohlmeyer
add C++ format identifiers to .h files 
Jun 20 2017
67a0183b3332Stan Moore
Removing atom2bin change since ssa neighlists aren't be used for occasional… 
Jun 19 2017
f5047ac3c7f9Axel Kohlmeyer
augment fix shardlow check for ordering fixes to be KOKKOS compatible 
Jun 19 2017
b96b6b9cd775Stan Moore
Fixing error checks 
Jun 19 2017
da0dcbe0bb2aStan Moore
Updating to master 
Jun 19 2017
8728a8ddae67Axel Kohlmeyer
restore heuristics for checking against integrators that broke after PR #499… 
Jun 15 2017
2cf83d9fca6eStan Moore
Updating from master to 19May17 
May 25 2017
30babd81570fsjplimp/GitHub
Merge pull request #485 from akohlmey/pair_settings_cut_bugfix 
May 18 2017
7f9a331c7355Steve Plimpton
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue 
May 16 2017
51fc386e7224Axel Kohlmeyer
correct the inner loop range for resetting cutoffs when redefining a pair style 
May 16 2017
bceaa5761426Tim Mattox
Merge branch 'master' into USER-DPD_kokkos as of patch 31Mar17 
Apr 5 2017
fe82926c1f41Dan Ibanez/Stan Moore
fix memory leaks in pair_tabl_rx_kokkos 
Apr 1 2017
c041727e4fedAxel Kohlmeyer
remove dead code and reduce trivial compiler warnings (clang++) 
Mar 27 2017
0cd3f0cd63f2Tim Mattox
USER-DPD: bugfix for npair_half_bin_newton_ssa when bonds are involved. Only… 
Mar 18 2017
1c749d5cf590Stan Moore
Merge branch 'master' of https://github.com/lammps/lammps into USER-DPD_kokkos 
Mar 17 2017
d31c591b60f7Stan Moore
Remove unneeded restart_peratom flags 
Mar 17 2017
b1b377cb5947Tim Mattox
USER-DPD: fix_shardlow's neighbor request needs "newton on" override. Even if… 
Mar 12 2017
d6f6c6faf1ecTim Mattox
USER-DPD: Make newton-off warning in pair_dpd_fdt* be more selective. If using… 
Mar 12 2017
c7eadfdefd7fTim Mattox
Merge branch 'master' into USER-DPD_kokkos 
Mar 10 2017
42d3a8f4982dTim Mattox
Fix spelling "correction" from 3a054d1a: iterations not interactions. :-) 
Mar 7 2017
de2730522733Stan Moore
Merge branch 'master' of https://github.com/lammps/lammps into USER-DPD_kokkos 
Mar 7 2017
920641bbffbcsjplimp/GitHub
Merge pull request #399 from rbberger/docs_spelling_fixes 
Mar 7 2017
3a054d1a82b2Richard Berger
Fix more typos in src files 
Mar 7 2017
27d6284ebe75Tim Mattox
Merge branch 'USER-DPD_bugfix' into USER-DPD_kokkos, pair_multi_lucy_rx 
Mar 3 2017
763a00e8b02eTim Mattox
USER-DPD: pair_multi_lucy_rx bugfix for systems with multiple atom types 
Mar 3 2017
03c05537fb7cTim Mattox
Merge branch 'USER-DPD_kokkos' into USER-DPD_kokkos_ssa_debug 
Mar 1 2017
8c625a52de92Tim Mattox
Merge branch 'USER-DPD_bugfix' into USER-DPD_kokkos, AtomVecDPD hybrid bugfix 
Mar 1 2017
9a560b90914cTim Mattox
USER-DPD bugfix: make atom_vec_dpd work properly with atom_vec_hybrid. We were… 
Mar 1 2017
bf1794f59a1aTim Mattox
Merge branch 'USER-DPD_kokkos' into USER-DPD_kokkos_ssa_debug 
Mar 1 2017
3ae77e718afbTim Mattox
Merge branch 'USER-DPD_bugfix' into USER-DPD_kokkos 
Mar 1 2017
1dc78a7e58c8Tim Mattox
USER-DPD: correct off-by-one errors in PairMultiLucyRX::coeff() 
Feb 28 2017
7a593c2fc886Tim Mattox
USER-DPD: correct off-by-one errors in PairTableRX::coeff() 
Feb 28 2017
e4b544f934bdTim Mattox
Make pair_dpd_fdt_energy's random seed public so fix_shardlow can use it. 
Feb 26 2017
e4500859a3e2Tim Mattox
USER-DPD: add "#ifdef DEBUG_PAIR_CT" debugging code to fix_shardlow* 
Feb 25 2017
19ffe5931529Tim Mattox
USER-DPD: fix typo in NPairHalfBinNewtonSSA::build(): sz1 instead of sx1… 
Feb 22 2017
37810bdc5302Tim Mattox
USER-DPD: move centroid bin of stencil_ssa to the first slot. Eliminates a… 
Feb 22 2017
c2ee3285fc79Tim Mattox
USER-DPD: change nstencil_ssa[] to eliminate a corner case Saves a conditional… 
Feb 22 2017
4b3197202ba2Tim Mattox
USER-DPD: Rework SSA to use a new neighbor list structure, ready for Kokkos… 
Feb 22 2017
52aaad907f35Tim Mattox
USER-DPD: SSA with Kokkos: Reorder stencil subphases to make things easier. 
Feb 22 2017
be166cb5bf37Tim Mattox
USER-DPD: Use subphases when processing AIR zero (locals) in SSA. NOTE: pair… 
Feb 22 2017
ee83b755eae4Tim Mattox
USER-DPD: Split the SSA stencil and neighbor list into subphases. NOTE: pair… 
Feb 22 2017
ce2da5068b6eTim Mattox
USER-DPD: renumber AIRs back to 1-7 for ghosts, and just 0 for locals. This… 
Feb 22 2017
641bb4bb16c8Tim Mattox
USER-DPD: remove use of ssaAIR[], move coord2ssaAIR() to nbin_ssa.cpp Saves an… 
Feb 22 2017
f73c9a43aba9Tim Mattox
USER-DPD: remove broken code for building SSA half neighbor list from full 
Feb 22 2017
3dddeef365cfTim Mattox
USER-DPD: remove unneeded gairct_ssa[] & anum vars, and some > 0 guards 
Feb 22 2017
fb279a87f5eaTim Mattox
USER-DPD: properly compute AIRct_ssa values, and use them in fix_shardlow. 
Feb 22 2017
e9d46f4e7acbTim Mattox
USER-DPD: Correct an error message typo. 
Feb 22 2017
e42678ed517dTim Mattox
USER-DPD: track & use the extent of the local atoms in the bins 
Feb 22 2017
ff2786c86c4cTim Mattox
USER-DPD: Make another version of coord2bin() for nbin_ssa 
Feb 22 2017
638448676404Tim Mattox
USER-DPD: Copy inline coord2bin() functions from nbin_kokkos into nbin_ssa 
Feb 22 2017
0512e7886067Tim Mattox
USER-DPD: new neighbor list code for SSA that gives neighbors to ghosts. This… 
Feb 22 2017
2db66e49b444Tim Mattox
USER-DPD: make pair_dpd_fdt* check more generically for use of fix_shardlow… 
Feb 22 2017
e76cad358b3bTim Mattox
Merge branch 'FixRX_Kokkos_merge' into USER-DPD_kokkos 
Feb 22 2017
83988a1026f4Tim Mattox
Merge branch 'master' into USER-DPD_kokkos as of patch 21Feb17 
Feb 22 2017
cb9d42da0896sjplimp/GitHub
Merge pull request #378 from timattox/USER-DPD_ssa_update 
Feb 21 2017
1cd4c48cccdbSteve Plimpton
new SNAP potential for W 
Feb 21 2017
acc5bde0fe53Christopher Stone
Removed printf's from FixRXKokkos and FixRX. 
Feb 13 2017
799d55e09713Christopher Stone
Switched to operator()'s and Tag's for the Kokkos launch objects. 
Feb 13 2017
70fa9189a8c8Christopher Stone
Updated KOKKOS installer and updated USER-DPD FixRx to match KOKKOS version. 
Feb 13 2017
dc16228a602dTim Mattox
Merge branch 'USER-DPD_ssa_update' into USER-DPD_kokkos 
Feb 13 2017
15008c9d1889Tim Mattox
USER-DPD: performance optimizations to ssa_update() in fix_shardlow Overall… 
Feb 13 2017
f3c591960603Stan Moore
Merge remote branch 'upstream/master' into USER-DPD_kokkos 
Jan 27 2017
c8260af37cc0Christopher Stone
Possible uninitialized variable in USER-DPD/pair_exp6_rx.cpp bugfix. 
Jan 23 2017
f9bc81b92400Tim Mattox
Merge branch 'master' into USER-DPD_kokkos as of patch 20 Jan 2017. 
Jan 20 2017
f8d3c4c7403dsjplimp/GitHub
Merge pull request #345 from timattox/USER-DPD_another_zero_compute 
Jan 20 2017
0887ff127337Stan Moore/GitHub
Merge pull request #13 from timattox/master 
Jan 20 2017
9a299875dadeSteve Plimpton
simplified neighbor list copying to avoid possible same-timestep re-build issues 
Jan 20 2017
f6cd98636b8bTim Mattox
USER-DPD: Also apply "check if a0 is zero" optimization to pair_dpd_fdt This… 
Jan 18 2017
05cafb716fcbTim Mattox
USER-DPD: cleanup initialization of splitFDT_flag in pair_dpd_fdt.cpp 
Jan 18 2017
4f2fcee6df92Tim Mattox
Merge branch 'master' into USER-DPD_kokkos as of 3af4b3c28 on 18 Jan. 2017… 
Jan 18 2017
7fc097058708sjplimp/GitHub
Merge pull request #344 from timattox/USER-DPD_zero_compute 
Jan 18 2017
4eb08a5822c5Tim Mattox
USER-DPD: Skip a0*stuff computations, if a0 was set to zero in pair_coeff. This… 
Jan 17 2017
883385c8e449Tim Mattox
Merge branch 'master' into USER-DPD_kokkos as of patch 17Jan17 
Jan 17 2017
01609f55e2b3Tim Mattox
USER-DPD: bugfix for a segfault when using MOLECULE and DPD together. 
Jan 17 2017
fa00e0593fc7Stan Gerald Moore (stamoor)
Make fix_rx request its own neighbor list 
Jan 14 2017
9807062594ddTim Mattox
Merge branch 'pair-table-rx-inherit' of https://github.com/ibaned/lammps into… 
Jan 9 2017
26d50853e96cTim Mattox
Merge branch 'master' as of patch 6Jan17 into USER-DPD_kokkos 
Jan 9 2017
d4e8d4738769sjplimp/GitHub
Merge pull request #306 from timattox/USER-DPD_updates 
Jan 6 2017
f6a819580c6bSteve Plimpton
pair TIP4P bug fix for cutoffs >> box size 
Jan 6 2017
d8ddef37ed54Dan Ibanez
put enum back in .cpp file 
Jan 6 2017
70927d08e734Dan Ibanez/Dan Ibanez
remove duplicate enum 
Jan 6 2017
3941fe9ab748Dan Ibanez/Dan Ibanez
fix compilation 
Jan 6 2017
318ab9a18506Dan Ibanez/Dan Ibanez
trying PairTableRX : public PairTable 
Jan 6 2017
8503ac22a859Christopher Stone
Fixed error->all instead of error->one bug in USER-DPD/fix_shardlow.cpp. 
Jan 5 2017
f220b07625b7Stan Moore
Updating pair_exp6_rx_kokkos to USER-DPD changes 
Jan 3 2017
cc1b55e0310aStan Moore
Merging USER-DPD updates 
Dec 23 2016
a1036f2d74beTim Mattox
USER-DPD: bugfix for new PairExp6rx::polynomialScaling() function. 
Dec 23 2016
3faa57a413d2Tim Mattox
USER-DPD: Several updates to *_rx files: 1) Added MY_EPSILON to handle machine… 
Dec 22 2016
fa435fb51464Tim Mattox
USER-DPD: remove unused variable, and convert some constants to MY_EPSILON 
Dec 22 2016
a4ab877c4672Stan Moore
Change to allow pair_dpd_fdt_energy_kokkos 
Dec 22 2016
f6fe61196da6Stan Moore
CPU runtime tested version of pair_multi_lucy_rx_kokkos 
Dec 22 2016
07bee3900295Tim Mattox
Merge branch 'USER-DPD_whitespace' into USER-DPD_kokkos 
Dec 20 2016
c4e02a5d2b60Tim Mattox
USER-DPD: more whitespace fixes 
Dec 20 2016
889ee78f8ba0Stan Moore
Change necessary for pair_exp6_rx_kokkos to compile on GPU 
Dec 20 2016
99910fc43241Stan Moore
Adding CPU runtime tested version of pair_dpd_fdt_energy_kokkos 
Dec 19 2016
3f1f51c1c755Stan Moore
Changes necessary for runtime testing of Kokkos styles 
Dec 19 2016
2ba424e1a36eTim Mattox
USER-DPD: Whitespace cleanup to pair_dpd_fdt_energy.cpp 
Dec 19 2016
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