2a35fa7a4e
Adding initial versions of pair_hybrid_kokkos and pair_hybrid_overlay_kokkos
2017-01-13 10:37:31 -07:00
c15d6580da
Fixing issue in pair_multi_lucy_rx_kokkos found by ibaned
2017-01-13 10:01:22 -07:00
1ae53d59fa
Merge pull request #9 from ibaned/pair-table-rx-kokkos
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pair_table_rx_kokkos from @ibaned
2017-01-13 09:26:30 -07:00
5b7ab135dd
Fixing Kokkos neighbor bug
2017-01-12 16:36:27 -07:00
0635151e2d
Fixing neighbor bug
2017-01-12 16:36:04 -07:00
cce10f6dff
remove more leftover code
2017-01-12 14:19:10 -07:00
4dab6737ba
remove leftover code
2017-01-12 14:15:42 -07:00
0c3b942686
cleanup changes to Install.sh
2017-01-12 13:50:30 -07:00
3580e5409d
Fixing Kokkos CUDA compile error
2017-01-12 09:00:07 -07:00
b7d0dc8440
Merge branch 'debug' into pair-table-rx-kokkos
2017-01-12 08:32:51 -07:00
52761aee0d
it compiles.
2017-01-11 13:18:13 -07:00
5dcbbba4ce
lots of work towards compiling
2017-01-11 13:15:01 -07:00
fdb6b91e29
near trying to compile
2017-01-11 12:50:32 -07:00
41804ff524
progress converting compute_style
2017-01-11 12:42:05 -07:00
c2bb20e60f
made compute_fpair a free function as well
2017-01-11 11:54:01 -07:00
cb9fdf7801
starting to separate compute_item from the class
2017-01-11 11:44:54 -07:00
b5ff41f5ef
made MixingWeights code non-member
...
CUDA was simply giving too many
errors dealing with captures of
member variables.
2017-01-11 11:10:33 -07:00
6a9a0e8c33
tracking down some invalid reads...
2017-01-11 09:25:13 -07:00
d65676e981
make everything public to appease NVCC
2017-01-10 16:08:55 -07:00
55aa91be6b
copy uCG and uCGnew correctly
2017-01-10 15:28:19 -07:00
5d5751be19
fix class name in PAIR_CLASS setup
2017-01-10 15:28:19 -07:00
e4673d7fa8
fix compilation
2017-01-10 15:28:19 -07:00
c877c07491
progress towards custom compute functor
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which is needed to handle uCG contributions.
2017-01-10 15:28:19 -07:00
4d5abe64d5
draft compute_fpair for PairTableRXKokkos
2017-01-10 15:28:19 -07:00
afbc6fc628
added coeff, settings, single, fix compile
2017-01-10 15:28:19 -07:00
21cde6261a
add member variables from PairTableRX
2017-01-10 15:28:19 -07:00
f995bb4335
starting to add getMixingWeights
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some compile errors to work out
2017-01-10 15:28:19 -07:00
6abefe7ef9
restarting PairTableRXKokkos
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as an exact copy of PairTableKokkos,
now that it derives from PairTable
2017-01-10 15:28:19 -07:00
98c66089a9
Merge pull request #8 from ibaned/pair-multi-lucy-rx-kokkos-rho
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fix race condition on rho, thanks @ibaned
2017-01-10 15:25:21 -07:00
d26f1403cd
fix race condition on rho
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the main bug here is the use of a local
rho_i accumulator which later gets assigned
back to rho[i].
in parallel, atomic additions can happen to
rho[i] while the local accumulator is held;
those atomic additions are lost when
the accumulator is atomically assigned.
we instead initialize the accumulator to zero
and atomically add it back to rho[i].
2017-01-10 15:22:52 -07:00
001964ecd8
Merge branch 'ibaned-pair-table-rx-inherit' into USER-DPD_kokkos
2017-01-09 14:04:31 -05:00
9807062594
Merge branch 'pair-table-rx-inherit' of https://github.com/ibaned/lammps into ibaned-pair-table-rx-inherit
2017-01-09 13:39:44 -05:00
26d50853e9
Merge branch 'master' as of patch 6Jan17 into USER-DPD_kokkos
2017-01-09 13:12:02 -05:00
51fa33a407
patch 6Jan17
2017-01-06 11:14:48 -07:00
142770cb2a
enable pppm/tip4p to work with triclinic
2017-01-06 10:38:32 -07:00
63f202501b
Merge pull request #324 from ibaned/pair-table-kokkos-inherit
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get PairTableKokkos to inherit from PairTable (also fix GPU)
2017-01-06 10:10:59 -07:00
83da5d3b5d
Merge pull request #323 from akohlmey/pppm-cg-triclinic
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synchronize pppm/cg with changes in pppm and remove block on triclinic
2017-01-06 10:10:09 -07:00
ebbf60b112
Merge pull request #319 from andeplane/domain_bug
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Fixed bug in lamda_box_corners function
2017-01-06 10:03:32 -07:00
12c4fa25e8
Merge pull request #318 from andeplane/initialize_pointers
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Initializing pointers in neighbor.cpp
2017-01-06 10:03:05 -07:00
3ac58452de
Merge pull request #310 from EfremBraun/master
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Fix nvk implemented
2017-01-06 10:02:22 -07:00
9b348d567b
Merge pull request #315 from Pakketeretet2/github-tutorial-update
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GitHub tutorial update
2017-01-06 10:01:57 -07:00
467377094a
Merge pull request #314 from stanmoore1/fix-momentum-kokkos
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Fix momentum kokkos
2017-01-06 10:01:17 -07:00
5656e90b78
Merge pull request #313 from stanmoore1/kokkos_bugfixes
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Kokkos bugfixes
2017-01-06 10:00:33 -07:00
41a6a3076e
Merge pull request #309 from giacomofiorin/colvars-2016-12-22
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Update Colvars library to version 2016-12-22
2017-01-06 09:58:20 -07:00
d4e8d47387
Merge pull request #306 from timattox/USER-DPD_updates
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USER-DPD updates
2017-01-06 09:58:01 -07:00
f6a819580c
pair TIP4P bug fix for cutoffs >> box size
2017-01-06 09:57:27 -07:00
6af56e686d
polish the introduction, some more clarifications, corrections and formatting improvements
2017-01-06 08:31:02 -05:00
eb1c6a225c
typo fixed
2017-01-06 11:54:30 +01:00
4d0a6d83bd
Merged Axel's suggestions and updated text
2017-01-06 11:51:42 +01:00
958722573f
Merge branch 'github-tutorial-update' of https://github.com/Pakketeretet2/lammps into github-tutorial-update
2017-01-06 11:44:16 +01:00
