Commit Graph

11928 Commits

Author SHA1 Message Date
Dan Ibanez 6a74a81da0 consistent #ifdefs for fft3d variable
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
Kokkos bugfixes
2017-01-26 13:51:47 -07:00
sjplimp 851f80464f Merge pull request #361 from akohlmey/user-omp-fix-per-atom-data
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
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
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
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
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
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
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.
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
collected fixes and improvements
2017-01-20 13:19:43 -07:00
sjplimp 5d0e4e1ba9 Merge pull request #346 from stanmoore1/kokkos_fixes
Kokkos fixes
2017-01-20 13:15:16 -07:00
sjplimp f8d3c4c740 Merge pull request #345 from timattox/USER-DPD_another_zero_compute
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
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
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
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
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.
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
Fixes for srp example
2017-01-17 09:36:28 -07:00
sjplimp ad4d299975 Merge pull request #335 from stanmoore1/neighbor_fixes
Neighbor fixes
2017-01-17 09:33:25 -07:00
sjplimp 83408b195f Merge pull request #342 from epfl-cosmo/ipi-multiinit-bug
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
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
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
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
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
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
Collected small bugfixes
2017-01-17 09:08:00 -07:00