Dan Ibanez
6a74a81da0
consistent #ifdefs for fft3d variable
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this variable is only used when FFTW3
is enabled, so its declaration and
initialization should be protected
under the same conditions to avoid
compiler warnings
2017-01-27 08:35:36 -07:00
Dan Ibanez
f0a4ed615d
add missing KOKKOS_INLINE_FUNCTION for params
2017-01-27 08:35:36 -07:00
Dan Ibanez
cfe818a175
remove unused variables from fix_cmap
2017-01-27 08:35:36 -07:00
Steve Plimpton
f8506fee23
sync GHub with SVN
2017-01-26 14:06:43 -07:00
sjplimp
18e5584311
Merge pull request #354 from stanmoore1/kokkos_bugfixes
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Kokkos bugfixes
2017-01-26 13:51:47 -07:00
sjplimp
851f80464f
Merge pull request #361 from akohlmey/user-omp-fix-per-atom-data
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fix USER-OMP bug on per-atom data with hybrid styles
2017-01-26 13:50:13 -07:00
sjplimp
5971d4c994
Merge pull request #358 from ibaned/warnings
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warning fixes (Kokkos+CUDA)
2017-01-26 13:49:56 -07:00
sjplimp
868d95f0a5
Merge pull request #352 from akohlmey/fix-skip-with-ghost-issue
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Fix skip with ghost issue
2017-01-26 13:47:12 -07:00
sjplimp
a5ff35435a
Merge pull request #351 from timattox/USER-DPD_pair_exp6_bugfix
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USER-DPD: Possible uninitialized variable in pair_exp6_rx.cpp bugfix.
2017-01-26 13:45:45 -07:00
Axel Kohlmeyer
8b7bd9d88e
fix bug where per atom data for USER-OMP was reducing the wrong arrays with hybrid styles
2017-01-26 14:59:10 -05:00
Dan Ibanez
672bbbe494
add more missing KOKKOS_INLINE_FUNCTION attributes
2017-01-25 16:03:11 -07:00
Dan Ibanez
03c9c46533
add missing KOKKOS_INLINE_FUNCTION attributes
2017-01-25 15:49:05 -07:00
Dan Ibanez
e992bfe510
remove unused variable
2017-01-25 15:40:52 -07:00
Dan Ibanez
053ee54a27
remove unused variable
2017-01-25 15:38:41 -07:00
Dan Ibanez
1074c6734b
add missing return keywords
2017-01-25 15:37:27 -07:00
Dan Ibanez
60b48c9d66
add missing KOKKOS_INLINE_FUNCTION attributes
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this structure gets put inside a DualView,
so these members need to be able to execute
on the GPU
2017-01-25 15:36:24 -07:00
Dan Ibanez
3d40b51708
remove unused variable
2017-01-25 15:24:52 -07:00
Dan Ibanez
effbe18c46
fix domain boundary indexing
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the compiler pointed out that
boundary[2][2] doesn't exist.
If I understand this correctly,
those checks should be against
boundary[*][0].
2017-01-25 15:24:01 -07:00
Dan Ibanez
6328beb7d7
fix double-return warning
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this #ifdef adds a return statement
for little endian machines, but leaves
the old one, which the compiler comlains
is unreachable. this commit combines
the conditionals so we can use #else
2017-01-25 15:22:42 -07:00
Stan Moore
26c8d3d98f
Fixing GPU memory issue in fix_langevin_kokkos
2017-01-25 12:53:55 -07:00
Stan Moore
73177d650d
Fixing GPU memory issue in domain_kokkos
2017-01-25 11:18:03 -07:00
Axel Kohlmeyer
b5cb74bd33
skip list build is compatible with NP_GHOST
2017-01-23 19:21:48 -05:00
Axel Kohlmeyer
31976d1dee
skip list definition was missing NP_HALFFULL flag
2017-01-23 19:20:05 -05:00
Christopher Stone
c8260af37c
Possible uninitialized variable in USER-DPD/pair_exp6_rx.cpp bugfix.
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Added explicit initialization (to zero) for several variables inside the
inner j-loop to avoid using them uninitialized or from prior iterations
within rmOldij_12 == 0.
2017-01-23 13:34:51 -05:00
Steve Plimpton
caea8973a3
add neighbor list kind output to screen
2017-01-20 13:24:09 -07:00
sjplimp
aa0ad9b483
Merge pull request #349 from akohlmey/collected-small-fixes
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collected fixes and improvements
2017-01-20 13:19:43 -07:00
sjplimp
5d0e4e1ba9
Merge pull request #346 from stanmoore1/kokkos_fixes
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Kokkos fixes
2017-01-20 13:15:16 -07:00
sjplimp
f8d3c4c740
Merge pull request #345 from timattox/USER-DPD_another_zero_compute
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USER-DPD another zero compute optimization
2017-01-20 13:14:59 -07:00
Axel Kohlmeyer
e6996121d1
remove dead code
2017-01-20 14:30:46 -05:00
Axel Kohlmeyer
fbfb1df5eb
fix typo causing wrong neighbor list copy selections
2017-01-19 20:47:10 -05:00
Steve Plimpton
9a299875da
simplified neighbor list copying to avoid possible same-timestep re-build issues
2017-01-19 17:01:15 -07:00
Stan Moore
fc94f1bd18
Fixing GPU memory issues in Kokkos
2017-01-19 12:14:25 -07:00
Stan Moore
5ce8e2fbae
Fixing GPU memory issue in modify_kokkos, need to cherry pick back to Master
2017-01-19 12:13:48 -07:00
Tim Mattox
f6cd98636b
USER-DPD: Also apply "check if a0 is zero" optimization to pair_dpd_fdt
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This relates to commit 4eb08a5822
that was applied to pair_dpd_fdt_energy
2017-01-18 16:17:11 -05:00
Tim Mattox
05cafb716f
USER-DPD: cleanup initialization of splitFDT_flag in pair_dpd_fdt.cpp
2017-01-18 15:51:50 -05:00
sjplimp
3af4b3c28c
Merge pull request #337 from ohenrich/user-cgdna
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Added source code and documentation for USER-CGDNA
2017-01-18 11:31:35 -07:00
sjplimp
7fc0970587
Merge pull request #344 from timattox/USER-DPD_zero_compute
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USER-DPD: Skip a0*stuff computations, if a0 was set to zero in pair_coeff
2017-01-18 11:31:14 -07:00
sjplimp
93262b52b4
Merge pull request #343 from timattox/USER-DPD_bugfix_molecule
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USER-DPD: bugfix for a segfault when using MOLECULE and DPD together.
2017-01-18 11:30:58 -07:00
Tim Mattox
4eb08a5822
USER-DPD: Skip a0*stuff computations, if a0 was set to zero in pair_coeff.
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This saves around 10% of the runtime for many of our tests using SSA.
2017-01-17 15:55:39 -05:00
Tim Mattox
01609f55e2
USER-DPD: bugfix for a segfault when using MOLECULE and DPD together.
2017-01-17 12:47:59 -05:00
Steve Plimpton
d2fc88a626
patch 17Jan17
2017-01-17 10:14:53 -07:00
sjplimp
c52a26382f
Merge pull request #339 from akohlmey/fixes-for-srp-example
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Fixes for srp example
2017-01-17 09:36:28 -07:00
sjplimp
ad4d299975
Merge pull request #335 from stanmoore1/neighbor_fixes
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Neighbor fixes
2017-01-17 09:33:25 -07:00
sjplimp
83408b195f
Merge pull request #342 from epfl-cosmo/ipi-multiinit-bug
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Bugfix in the fix_ipi initialization - prevents multiple open_socket calls
2017-01-17 09:14:03 -07:00
sjplimp
cd7bdf9251
Merge pull request #341 from stanmoore1/qeq_kk_neighlist
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Make fix_qeq_reax_kokkos request its own neighbor list
2017-01-17 09:13:47 -07:00
sjplimp
8c5b108900
Merge pull request #340 from stanmoore1/fix_rx_neighborlist
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Make fix_rx request its own neighbor list
2017-01-17 09:13:27 -07:00
sjplimp
c19d2011bb
Merge pull request #334 from sstrong99/flow_gauss_changeRef
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Updated the reference for the flow/gauss method
2017-01-17 09:12:22 -07:00
sjplimp
973bef4d45
Merge pull request #332 from akohlmey/coord-atom-orientorder-atom-enhancements
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Coord atom orientorder atom enhancements
2017-01-17 09:11:45 -07:00
sjplimp
1b9e50c8cb
Merge pull request #331 from timattox/USER-DPD_fix_example_typo
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USER-DPD: fix a typo in the DPD-H example input; update reference output.
2017-01-17 09:08:14 -07:00
sjplimp
252e07e083
Merge pull request #330 from akohlmey/collected-small-bugfixes
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Collected small bugfixes
2017-01-17 09:08:00 -07:00