07fcfd6d54
Merge pull request #405 from stanmoore1/ev_setup_kk
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Add alloc flag to ev_setup
2017-03-10 11:01:51 -07:00
c97feafca6
Merge pull request #407 from frobnitzem/master
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Add error check to lammps_gather_atoms/lammps_scatter_atoms in library.cpp
2017-03-10 11:00:30 -07:00
5fe6206638
Update Colvars module to version 2017-03-10
2017-03-10 09:16:58 -05:00
6f71275db3
Add Kokkos version of atom_vec_hybrid_kokkos, without CUDA support
2017-03-09 15:35:07 -07:00
65964f3b31
Add error check to lammps_gather_atoms/lammps_scatter_atoms in library.cpp
2017-03-09 16:49:07 -05:00
b28b84d444
Fix half from full nlist issue with Kokkos
2017-03-09 14:00:27 -07:00
a001a5ceb0
Fixing memory overflow issue in comm_kokkos
2017-03-09 12:20:49 -07:00
35e1cf1d6e
Fixing issue with ev_setup in pair_hybrid_kokkos
2017-03-08 20:02:02 -07:00
2ef713ea1b
restore incorrect change due to spell checking in fix imd
2017-03-08 16:40:16 -05:00
fc23f9cfe8
Disable allocation of per-atom arrays in ev_setup for USER-DPD Kokkos styles
2017-03-08 13:07:52 -07:00
0ce5dc0234
Merge remote branch 'stanmoore1/ev_setup_kk' into USER-DPD_kokkos_ev_setup_bugfix
2017-03-08 13:05:15 -07:00
1f6c1942b3
Disable allocation of per-atom arrays in ev_setup for Kokkos styles
2017-03-08 12:42:44 -07:00
683023d820
Adding alloc flag to ev_setup
2017-03-08 12:36:23 -07:00
42d3a8f498
Fix spelling "correction" from 3a054d1a: iterations not interactions. :-)
2017-03-07 15:41:06 -05:00
d01f09dce2
Turn off use of OpenMP in MPIIO/dump_custom_mpiio.cpp if Kokkos is in use.
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The convert_string_omp() method breaks when Kokkos is also using OpenMP.
2017-03-07 15:23:17 -05:00
de27305227
Merge branch 'master' of https://github.com/lammps/lammps into USER-DPD_kokkos
2017-03-07 11:47:18 -07:00
79b005dc3d
patch 7Mar17
2017-03-07 11:40:07 -07:00
a2fa6ef452
Merge pull request #393 from akohlmey/small-bugfixes
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Small bugfixes
2017-03-07 09:56:03 -07:00
920641bbff
Merge pull request #399 from rbberger/docs_spelling_fixes
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Correct spelling errors in documentation
2017-03-07 09:47:22 -07:00
c2aabdec22
Merge pull request #398 from stanmoore1/kokkos_changes
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Kokkos changes
2017-03-07 09:46:54 -07:00
e4aa735a68
Merge pull request #395 from timattox/USER-DPD_bugfix
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USER-DPD: a variety of small but important bugfixes
2017-03-07 09:46:40 -07:00
4af6557568
Merge pull request #394 from jaapkroe/kolmogorov-crespi
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Added Kolmogorov-Crespi potential
2017-03-07 09:46:08 -07:00
0798885bdb
Merge pull request #389 from akohlmey/update-agni-potential
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update AGNI potential for Al, reference runs and output and citation
2017-03-07 09:35:31 -07:00
d6866f1cfd
Merge pull request #376 from v0i0/airebo-bondorderLJ-fixes
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Fixes for PairAIREBO::bondorderLJ
2017-03-07 09:32:30 -07:00
efaa4c6710
new neigh_modify exclude option, other SNAP changes
2017-03-07 09:31:12 -07:00
3a054d1a82
Fix more typos in src files
2017-03-07 00:55:01 -05:00
b8c72c7bdb
don't query device variables from the host
2017-03-06 15:51:09 -07:00
527a573026
don't use device views to measure dimensions
2017-03-06 15:42:26 -07:00
3e3a24da48
consolidate sorting functions
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two sort functions with different
names but identical functionality.
making them the same function
until we descide to use a different
algorithm for atoms and ghosts
2017-03-06 15:28:25 -07:00
a7d1b571be
don't capture "this" in lambdas
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CUDA lambdas can't capture the calling
object very well.
make local shallow copies of variables needed.
2017-03-06 15:07:07 -07:00
4a6f27935d
fix lambda syntax for CUDA
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KOKKOS_LAMBDA doesn't quite work on CUDA,
you have to use LAMMPS_LAMBDA.
Also, if you do use LAMMPS_LAMBDA, you need
to run on the default device type,
i.e. no using lambdas to run on OpenMP
when LAMMPS has been compiled for CUDA.
2017-03-06 14:58:40 -07:00
3e8cfb8247
The wonders of git commit -a
2017-03-06 11:04:47 -07:00
c2c22fc2ed
add missing KOKKOS_INLINE_FUNCTION to fix_shardlow
2017-03-06 10:57:19 -07:00
7dd60f9737
Fix typos in src files
2017-03-05 21:03:40 -05:00
e261bef7bb
Spelling fixes in source files
2017-03-05 18:30:39 -05:00
b35895ca12
USER-DPD Kokkos: Remove the SSA's ALLOW_NON_DETERMINISTIC_DPD option.
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There was no measurable performance benefit to turning it on.
2017-03-03 15:21:09 -05:00
635c448b61
USER-DPD: sort bins for deterministic SSA instead of using Kokkos::Serial
2017-03-03 14:57:35 -05:00
c1739cae97
Merge pull request #14 from timattox/USER-DPD_kokkos_ssa
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USER-DPD Kokkos: work around CUDA not having max_hardware_threads()
2017-03-03 13:29:20 -05:00
0651ea7f69
USER-DPD Kokkos: work around CUDA not having max_hardware_threads()
2017-03-03 12:50:13 -05:00
c468727db0
Fixing issue in fix_wall_lj93_kokkos
2017-03-03 10:49:15 -07:00
6382d3c89a
Improving memory access in comm_kokkos
2017-03-03 09:14:47 -07:00
a7e8550962
USER-DPD Kokkos: turn one_type optimization into a template specialization
2017-03-03 10:38:45 -05:00
7e78921c96
USER-DPD Kokkos: propagate 763a00e8 bugfix to pair_multi_lucy_rx_kokkos.cpp
2017-03-03 10:12:44 -05:00
27d6284ebe
Merge branch 'USER-DPD_bugfix' into USER-DPD_kokkos, pair_multi_lucy_rx
2017-03-03 09:52:42 -05:00
763a00e8b0
USER-DPD: pair_multi_lucy_rx bugfix for systems with multiple atom types
2017-03-03 09:29:17 -05:00
ce1a3f25e1
Merge branch 'pair_write_fix' of https://github.com/andeplane/lammps into small-bugfixes
2017-03-03 08:11:55 -05:00
eaf7ed7707
Print error if pair_write does not get correct number of arguments
2017-03-02 21:25:27 -08:00
f11b83ecd2
Merge branch 'USER-DPD_kokkos_ssa' into USER-DPD_kokkos
2017-03-02 16:37:03 -05:00
3820c5881d
Adding fix_wall_lj93_kokkos
2017-03-02 14:02:49 -07:00
27d2e9bf56
USER-DPD: add npair_halffull_newton_ssa to Purge.list
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With the new SSA neighbor list, half from full can't work,
and will break compiles if the old files are in the src directory
2017-03-02 15:03:33 -05:00
