5ea096d08c
Merge branch 'master_bugfix_irregular' into USER-DPD_kokkos
2017-03-17 03:19:29 -04:00
8e75616c14
In irregular.cpp use simpler and slightly faster MPI_Reduce_scatter_block()
2017-03-17 03:02:42 -04:00
411c069ba6
BUGFIX: Prevent possible deadlock in Irregular::create_atom and create_data
2017-03-17 03:02:19 -04:00
bdee2fa234
Merge branch 'master' of https://github.com/lammps/lammps into USER-DPD_kokkos
2017-03-15 15:59:55 -06:00
3a2da51a82
Merge pull request #413 from ohenrich/user-cgdna
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User cgdna
2017-03-15 13:12:43 -06:00
b1c59126f7
Merge pull request #415 from stanmoore1/kk_qeq
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Add neigh/qeq option to Kokkos package
2017-03-15 13:12:08 -06:00
4c77838514
Merge pull request #414 from sstrong99/flow-gauss-doc-addition
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flow/gauss documentation update
2017-03-15 13:11:26 -06:00
f9468f46f5
Merge pull request #412 from timattox/master_typofix
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Correct a typo in the fix_halt.txt documentation.
2017-03-15 13:10:58 -06:00
bd7f4143e2
Merge pull request #18 from ibaned/pair-table-rx-kokkos-slow
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pass Views by reference for pair_table_rx_kokkos
2017-03-15 09:47:42 -06:00
f4a08ba4fc
pass Views by reference for pair_table_rx_kokkos
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this greatly speeds up pair_table_rx_kokkos,
and should put it on par with pair_table_rx
in the Serial case
2017-03-15 09:25:16 -06:00
fdc390ad05
Tweaking docs for Kokkos package
2017-03-14 14:08:14 -06:00
580f6b567b
Add neigh/qeq option to Kokkos
2017-03-14 10:44:31 -06:00
27b1c33a16
updated the NEMD discussion in the how-to documentation about flow/gauss
2017-03-14 10:39:06 -06:00
7a75cd111c
Minor updates in documentation and setup tool, merge before upgrade to oxDNA2
2017-03-14 11:39:09 +00:00
23b8287933
Updated documentation and simple setup tool
2017-03-14 11:36:44 +00:00
d2cbfef13b
Add CUDA support to atom_vec_hybrid_kokkos
2017-03-13 09:01:35 -06:00
4b4bc7dc3b
USER-DPD: specialize PairTableRXKokkos's compute_all_items() on NEWTON_PAIR
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No noticable performance change, but it does eliminate a deep conditional.
2017-03-13 03:03:27 -04:00
d5eceebf32
USER-DPD Kokkos: add support for full neighbor lists.
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Note: "newton on" still required if using non-kokkos pair styles or fixes.
Non-kokkos pairs/fixes don't expect their half lists with newton off,
which happens if newton is turned off globally by kokkos via commandline.
Note2: Regardless, fix_shardlow* will still use half lists and newton on.
2017-03-13 01:56:00 -04:00
b1b377cb59
USER-DPD: fix_shardlow's neighbor request needs "newton on" override.
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Even if other stuff is doing newton off, SSA must have it turned on.
2017-03-12 17:48:51 -04:00
e908b8dbea
USER-DPD Kokkos: correct some error messages
2017-03-12 16:20:09 -04:00
d6f6c6faf1
USER-DPD: Make newton-off warning in pair_dpd_fdt* be more selective.
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If using fix_shardlow, the pair_dpd_fdt* styles are okay with newton off,
because the stocastic forces are thus only done in fix_shardlow.
2017-03-12 16:05:28 -04:00
17c8e695a4
Merge branch 'master' into USER-DPD_kokkos as of patch 10 Mar 2017
2017-03-10 21:37:52 -05:00
4cfe623bc1
Correct a typo in the fix_halt.txt documentation.
2017-03-10 21:30:03 -05:00
f871ecdc67
change to RCB cuts in load-balancing commands, also a new option for fix halt
2017-03-10 15:55:07 -07:00
470353e320
Merge pull request #408 from giacomofiorin/colvars-update-2017-03-10
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Colvars update 2017-03-10
2017-03-10 14:51:16 -07:00
ffe02d20ca
Merge pull request #406 from stanmoore1/kokkos_bugfix
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Fix Kokkos issues
2017-03-10 14:51:04 -07:00
c7eadfdefd
Merge branch 'master' into USER-DPD_kokkos
2017-03-10 16:29:09 -05:00
f70752c18f
Include PDF of Colvars doc missing in previous commit
2017-03-10 15:58:35 -05:00
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
b20d95d495
Merge pull request #402 from timattox/USER-DPD_spelling
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Fix spelling "correction" from 3a054d1a
2017-03-10 10:59:43 -07:00
0b4adaa9e6
Backport typo fixes that were not previously pushed to the Colvars repository
2017-03-10 09:24:46 -05:00
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
