5e9d257ec2
patch 17Jan18
2018-01-17 13:00:48 -07:00
88a2f9fcc6
Merge pull request #775 from wmbrownIntel/user-intel-2018u1
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USER-INTEL: Adding compiler flag and small fix to tersoff/intel for 2…
2018-01-17 07:34:08 -07:00
0c8af0704e
Tweak to npair_halffull_newtoff.cpp
2018-01-16 16:43:25 -07:00
f1901237be
small changes to recent PR to standardize with other npair styles
2018-01-16 15:49:16 -07:00
0cd864134d
Merge pull request #765 from stanmoore1/halffull_ghost
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Add ghost option to npair_halffull
2018-01-16 15:39:07 -07:00
bf48f3e240
Merge pull request #758 from mkanski/ci-ReaxFF
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Modification of ReaxFF
2018-01-16 13:04:20 -07:00
5d254855eb
Merge pull request #772 from akohlmey/improved-variable-error-reporting
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More improved variable error reporting
2018-01-16 13:00:42 -07:00
b95cf658c7
remove faulty line of code, left in by accident
2018-01-16 14:10:46 -05:00
2ad823ffd4
correct check for identical requests
2018-01-16 14:08:18 -05:00
4c0cd5f1ad
add short bond cutoff warning also to USER-OMP
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This implements the warning about a total cutoff shorter than 2x bond cutoff also to the USER-OMP variant of reax/c
2018-01-16 13:50:49 -05:00
8d37c89cb6
different bug fix for create_bonds, delete_atoms neigh list issue
2018-01-16 11:32:37 -07:00
3b1ec14a68
add a warning if the bonded cutoff is large
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This should print a warning when 2x the bonded interaction cutoff list larger then other cutoffs, as was the setting before the performance optimization with the change in 2690075405
2018-01-16 12:01:47 -05:00
01cfb710ff
propagate printing variable name with error deeper into the code
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this now covers a large set of cases where the variable name can be printed.
it also is complete for the current code, since no more default arguments are required
2018-01-16 11:31:20 -05:00
3de39c70c1
print variable name with errors only for known variables.
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this makes errors for "anonymous" evaluations (if statement, immediate variables) less confusing.
2018-01-16 11:29:48 -05:00
97dd812647
Merge pull request #769 from rbberger/cmake_compilation_fixes
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CMake compilation fixes
2018-01-16 09:04:04 -07:00
6e37272c9d
Merge pull request #764 from akohlmey/improved-variable-error-reporting
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Improved error messages when defining or evaluating variables
2018-01-16 09:02:20 -07:00
6bd6e62767
Merge pull request #763 from stanmoore1/kk_neighlist
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Enhance Kokkos Neighbor lists
2018-01-16 09:01:15 -07:00
57dd6c78c1
Merge pull request #761 from stanmoore1/kk_snap
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Kokkos version of Pair SNAP and ZBL
2018-01-16 09:00:52 -07:00
07ddb5e62c
USER-INTEL: Adding compiler flag and small fix to tersoff/intel for 2018u1 compilers.
2018-01-15 23:54:48 -08:00
72b479d42e
Add missing return value in pair_snap_kokkos
2018-01-15 11:01:07 -07:00
a5998179bf
Fix issues with Kokkos skip lists
2018-01-15 08:23:39 -07:00
f37f4f0041
support more cases where the variable name is reported on errors
2018-01-14 17:56:03 -05:00
9e35e76b8c
Fix issues in Kokkos npair_halffull and npair_skip
2018-01-13 21:32:59 -07:00
7a78875911
Fix issues in Kokkos pair snap and zbl
2018-01-13 21:31:11 -07:00
72eb2dab52
Add missing math.h header
2018-01-13 20:41:05 +01:00
f6075c9d2c
One last tweak to npair_halffull_newtoff.cpp
2018-01-12 16:12:57 -07:00
24f1889b02
Only include ghosts for newton off, since this style exists as a standalone build, but the newton on method doesn't
2018-01-12 16:10:42 -07:00
dea8d592da
Optimize npair_halffull styles; the number of i atoms, whether owned or ghost, must match between the child half list and parent full list
2018-01-12 15:51:54 -07:00
52d3e98f3b
Fix issue in npair_skip_kokkos
2018-01-12 15:45:24 -07:00
6e3acce3be
Relax restriction in neighbor.cpp
2018-01-12 15:44:11 -07:00
1ec54827d6
Add Kokkos halffull neighbor list capability
2018-01-12 15:41:59 -07:00
1c10c78684
Add ghost option to npair_halffull
2018-01-11 15:15:04 -07:00
26917280be
state name of the affected variable in error messages where possible
2018-01-11 15:01:08 -05:00
45674e6cd3
Add Kokkos skip list capability
2018-01-11 10:07:44 -07:00
22d2d1cdf3
Fix issue in pair_snap_kokkos memory_usage
2018-01-11 10:01:34 -07:00
0d7bee40ae
Add newline at end of pair_snap_kokkos_impl.h
2018-01-11 09:41:37 -07:00
db1ed32a51
Fix minor issues in pair_snap_kokkos
2018-01-11 09:39:53 -07:00
d7d087ae67
Fix issue with peratom energy/virial in pair_snap_kokkos
2018-01-10 10:20:40 -07:00
92e2df74c1
Fix bug in Kokkos peratom energy/virial with newton on
2018-01-10 10:20:12 -07:00
92742c5373
Introduced the change in reax/c/omp
2018-01-10 18:00:22 +01:00
2047ae76e3
Move compute_bi outside of j-loop
2018-01-09 17:05:57 -07:00
4adbb882b3
Temper SNAP output
2018-01-09 17:05:34 -07:00
275c08453f
Add Kokkos versions of pair_style snap and zbl
2018-01-09 17:03:49 -07:00
91107cc1f3
add a "coeffs" keyword to the info command for debugging "All XXX coeffs are not set" errors.
2018-01-09 12:47:33 -05:00
1bd9e175e9
Merge pull request #749 from akohlmey/collected-bugfixes-and-updates
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Collected bugfixes and updates for the next patch release
2018-01-08 09:20:18 -07:00
85ff0c1e46
Merge pull request #750 from stanmoore1/kk_fences
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Add Kokkos thread fences to comm pack/unpack routines
2018-01-08 09:16:16 -07:00
09bed0c09a
Merge pull request #747 from stanmoore1/kk_reax_hist
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Fix broken charge history in fix qeq/reax/kk
2018-01-08 09:15:21 -07:00
8888b05b18
Merge pull request #742 from rbberger/fix_python_move
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Fix python/move
2018-01-08 09:14:36 -07:00
3bb8294f31
Merge pull request #718 from timattox/USER-DPD_es_RNG
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USER-DPD: External State RNG
2018-01-08 09:13:11 -07:00
2690075405
Performance increase for charge-implicit ReaxFF/changed cutoff selection
2018-01-08 14:38:24 +01:00
