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Author SHA1 Message Date
Stan Moore
45674e6cd3 Add Kokkos skip list capability 2018-01-11 10:07:44 -07:00
Stan Moore
22d2d1cdf3 Fix issue in pair_snap_kokkos memory_usage 2018-01-11 10:01:34 -07:00
Stan Moore
0d7bee40ae Add newline at end of pair_snap_kokkos_impl.h 2018-01-11 09:41:37 -07:00
Stan Moore
db1ed32a51 Fix minor issues in pair_snap_kokkos 2018-01-11 09:39:53 -07:00
Stan Moore
d7d087ae67 Fix issue with peratom energy/virial in pair_snap_kokkos 2018-01-10 10:20:40 -07:00
Stan Moore
92e2df74c1 Fix bug in Kokkos peratom energy/virial with newton on 2018-01-10 10:20:12 -07:00
mkanski
92742c5373 Introduced the change in reax/c/omp 2018-01-10 18:00:22 +01:00
Stan Moore
2047ae76e3 Move compute_bi outside of j-loop 2018-01-09 17:05:57 -07:00
Stan Moore
4adbb882b3 Temper SNAP output 2018-01-09 17:05:34 -07:00
Stan Moore
275c08453f Add Kokkos versions of pair_style snap and zbl 2018-01-09 17:03:49 -07:00
Axel Kohlmeyer
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
mkanski
e26c170679 Added example and tabulated close-range correction 2018-01-09 15:08:08 +01:00
Steve Plimpton
1bd9e175e9 Merge pull request #749 from akohlmey/collected-bugfixes-and-updates 
Collected bugfixes and updates for the next patch release
 2018-01-08 09:20:18 -07:00
Steve Plimpton
9e9cfe5869 Merge pull request #754 from rbberger/cmake_kokkos_bugfix 
CMake bugfixes for KOKKOS builds
 2018-01-08 09:16:43 -07:00
Steve Plimpton
85ff0c1e46 Merge pull request #750 from stanmoore1/kk_fences 
Add Kokkos thread fences to comm pack/unpack routines
 2018-01-08 09:16:16 -07:00
Steve Plimpton
cc9b6118b8 Merge pull request #748 from stanmoore1/kk_docs 
Update Kokkos docs
 2018-01-08 09:15:36 -07:00
Steve Plimpton
09bed0c09a Merge pull request #747 from stanmoore1/kk_reax_hist 
Fix broken charge history in fix qeq/reax/kk
 2018-01-08 09:15:21 -07:00
Steve Plimpton
1b51efd6b8 Merge pull request #744 from akohlmey/doc-update 
Documentation build updates
 2018-01-08 09:15:02 -07:00
Steve Plimpton
8888b05b18 Merge pull request #742 from rbberger/fix_python_move 
Fix python/move
 2018-01-08 09:14:36 -07:00
Steve Plimpton
3bb8294f31 Merge pull request #718 from timattox/USER-DPD_es_RNG 
USER-DPD: External State RNG
 2018-01-08 09:13:11 -07:00
Steve Plimpton
450c689ae9 Merge pull request #725 from stanmoore1/kk_update 
Update the Kokkos library in LAMMPS to v2.5.00
 2018-01-08 09:12:51 -07:00
mkanski
a5d401e164 Fixed header for the force field file 2018-01-08 14:46:32 +01:00
mkanski
b96100c0b7 Fixed header for the force field file 2018-01-08 14:42:43 +01:00
mkanski
2690075405 Performance increase for charge-implicit ReaxFF/changed cutoff selection 2018-01-08 14:38:24 +01:00
Axel Kohlmeyer
f77483e437 adapt #include statements to current LAMMPS conventions 2018-01-06 19:44:07 -05:00
Axel Kohlmeyer
11cddd8798 explicitly include math.h 2018-01-06 19:42:40 -05:00
Axel Kohlmeyer
09ca7b32fc Revert "no need to include library.o in the LAMMPS executable" 
This reverts commit 4a3a6b4455.
As it turns out, when using the LAMMPS python wrapper from inside
code using the PYTHON package, the library symbols *are* needed.
Thanks for Richard Berger (@rbberger) for pointing this out.
 2018-01-06 19:47:33 +01:00
Axel Kohlmeyer
3af389e6cf Revert "no need to include library.o in the LAMMPS executable" 
This reverts commit 4a3a6b4455.
As it turns out, when using the LAMMPS python wrapper from inside
code using the PYTHON package, the library symbols *are* needed.
Thanks for Richard Berger (@rbberger) for pointing this out.
 2018-01-06 12:58:17 -05:00
Axel Kohlmeyer
46217db8a5 make python functions examples more complete by adding exception handling and initializing variables 2018-01-06 12:56:42 -05:00
Richard Berger
d6d7dde653 Add error output if python evaluation failed 2018-01-06 18:54:55 +01:00
Axel Kohlmeyer
6070182f06 correctly account for individually added bonds, angles, and dihedrals 2018-01-06 11:03:48 -05:00
Axel Kohlmeyer
6c058fb56c avoid division by zero in ewald for empty and uncharged systems. require kspace_modify gewald 2018-01-05 20:14:25 -05:00
Axel Kohlmeyer
91993b236d avoid division by zero in PPPM for empty and uncharged systems. require kspace_modify gewald 2018-01-05 19:52:51 -05:00
Axel Kohlmeyer
5ecc3ce366 avoid division by zero when trying to run PPPM on a system without atoms 2018-01-04 20:44:40 -05:00
Axel Kohlmeyer
75f1a4f3f0 use filelink.o consistently, since filelink does not work with some compilers, e.g. nvcc 2018-01-04 20:43:53 -05:00
Axel Kohlmeyer
ffc74fca6c Merge branch 'fix_property_atom_doc_update' of https://github.com/Pakketeretet2/lammps into collected-bugfixes-and-updates 
this closes PR #755
 2018-01-04 19:46:31 -05:00
Axel Kohlmeyer
2896df2140 avoid that occasional neighbor lists requested from commands linger around for too long and thus cause segementation faults 2018-01-04 17:16:31 -05:00
Stefan Paquay
c333401e72 Use bold font instead of underscores for emphasis. 2017-12-25 13:27:14 +01:00
Stefan Paquay
a9e9a2046b Fixes/clarifies the fix_property_atom docs. 2017-12-25 13:03:18 +01:00
Axel Kohlmeyer
d4f45f4f85 correct set command example in fix property/atom 2017-12-24 17:45:58 -05:00
Stan Moore
7d07baa8ad Better load balance fix_qeq_reax_kokkos for half neigh list 2017-12-21 11:07:51 -07:00
Richard Berger
b9184ef441 Add special KOKKOS styles individually 
This avoids unnecessary dependencies
 2017-12-20 04:51:46 -05:00
Richard Berger
ff2b61354d Bugfix for building LAMMPS+KOKKOS+DPD with CMake 
Resolves issue #753, but there might be more work ahead.
 2017-12-20 03:17:40 -05:00
Axel Kohlmeyer
18acc6ae47 remove some dead code 2017-12-19 15:01:11 -05:00
Axel Kohlmeyer
56e633a2cf error out on trying to compile USER-INTEL with -DLAMMPS_BIGBIG 2017-12-19 14:54:35 -05:00
Stan Moore
798d68c607 Edits to accelerate_kokkos.txt 2017-12-18 14:50:33 -07:00
Stan Moore
46fe0a968b Fix compiler warnings in atom_vec_hybrid_kokkos 2017-12-18 14:09:39 -07:00
Stan Moore
00a9672524 Fix issue in fix_qeq_reax_kokkos, can't call child function from base constructor 2017-12-18 13:58:37 -07:00
Stan Moore
a2756db66b Update to Kokkos library v2.5.00 2017-12-15 16:42:06 -07:00
Stan Moore
da83feb8ca Merge branch 'master' into kk_update 2017-12-15 16:36:21 -07:00