47e2ca6eb2
apply bugfix to reaxff taper function as described in issue #828
2018-03-07 09:52:14 -05:00
939b1b2d05
Workaround issue in pair_snap_kokkos_impl
2018-02-22 14:27:23 -07:00
77efd3dfb3
Merge pull request #813 from akohlmey/correct-neighbor-build
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Make default argument for virtual method Neighbor::build() explicit
2018-02-22 08:48:06 -07:00
99d5957a01
make default argument of virtual function Neighbor::build() explicit
2018-02-22 08:42:36 -05:00
cf3887c5e0
default arguments on polymorph/pure methods can lead to unexpected overloading in derived classes
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argument for Integrate::setup() made explicit
2018-02-22 07:53:58 -05:00
415a55bc3e
Fix bug in fix_property_atom
2018-01-17 10:41:56 -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
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
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
52d3e98f3b
Fix issue in npair_skip_kokkos
2018-01-12 15:45:24 -07:00
1ec54827d6
Add Kokkos halffull neighbor list capability
2018-01-12 15:41:59 -07:00
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
275c08453f
Add Kokkos versions of pair_style snap and zbl
2018-01-09 17:03:49 -07:00
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
91993b236d
avoid division by zero in PPPM for empty and uncharged systems. require kspace_modify gewald
2018-01-05 19:52:51 -05:00
7d07baa8ad
Better load balance fix_qeq_reax_kokkos for half neigh list
2017-12-21 11:07:51 -07:00
46fe0a968b
Fix compiler warnings in atom_vec_hybrid_kokkos
2017-12-18 14:09:39 -07:00
00a9672524
Fix issue in fix_qeq_reax_kokkos, can't call child function from base constructor
2017-12-18 13:58:37 -07:00
a7bc3ed391
Add missing fences in comm_kokkos
2017-12-15 13:30:17 -07:00
68cf6941e1
Add Kokkos thread fences to pack/unpack routines
2017-12-15 13:01:38 -07:00
193252275f
A few more tweaks to charge history in fix_qeq_reax_kokkos
2017-12-12 09:54:28 -07:00
5968850306
Fix broken charge history in fix_qeq_reax_kokkos
2017-12-12 09:20:09 -07:00
29df5a536f
Merge branch 'master' of https://github.com/lammps/lammps into USER-DPD_es_RNG
2017-12-07 10:57:01 -07:00
c4e83be533
Fix compile error in pair_yukawa_kokkos
2017-12-07 08:42:17 -07:00
5179efd2bb
Merge pull request #741 from stanmoore1/kk_compile
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Reduce Kokkos compile dependencies
2017-12-07 08:24:22 -07:00
abb2fe5be7
Merge pull request #740 from stanmoore1/improve_reax
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Improve ReaxFF
2017-12-07 08:23:47 -07:00
f64544a5fe
Move instantiation of MemoryKokkos class
2017-12-05 08:34:24 -07:00
d916416cc5
Add pair_yukawa_kokkos to Install.sh and minor cleanup
2017-12-04 12:02:32 -07:00
2813923f15
Add multiple inheritance to pair_multi_lucy_rx_kokkos
2017-12-04 10:43:41 -07:00
5d9a6c1fe2
Add checks to Kokkos Install.sh so that files aren't unnecessarily recompiled
2017-12-01 16:06:50 -07:00
5d2e097b27
Need dynamic cast for multiple inheritance
2017-12-01 12:53:40 -07:00
80dffb27e2
Add missing header files
2017-12-01 11:33:42 -07:00
5b33f153f4
Add newline to memory_kokkos.h
2017-12-01 10:33:47 -07:00
31eb12920c
Use multiple inheritance to remove accelerator_kokkos.h out of region.h and kspace.h
2017-12-01 10:18:22 -07:00
31f2ca1e4c
Use multiple inheritance to remove accelerator_kokkos.h out of pair.h
2017-12-01 09:51:40 -07:00
15a3364c2c
Make memory_kokkos its own class
2017-12-01 09:13:31 -07:00
e3b961b622
Improve performance of PairReaxCKokkos
2017-11-30 09:10:39 -07:00
8e5d4fa891
Added a KOKKOS-enabled Yukawa pair style.
2017-11-17 14:12:16 -05:00
605fe53c07
USER-DPD: make the kokkos and non-kokkos fix_shardlow match more closely
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This was accomplished with several key changes:
1) Modified fix_shardlow's control flow to match fix_shardlow_kokkos so
that random numbers are pulled fromn the RNGs in exactly the same order.
2) Created random_external_state.h, a simplified version of the Kokkos
random number generator that keeps its state variables external to itself.
Thus it can be used both with and without Kokkos enabled, as long as the
caller stores and passes in the required state variable.
3) Replaced all references to random_mars.h and Kokkos_Random.hpp code in
the fix_shardlow* files with calls to the random_external_state.h code,
guaranteeing that fix_shardlow* is using an identical RNG in all cases.
Result: most (56 of 61) of our internal tests now generate the same results
with kokkos turned on or off. Four cases still differ due to what appear
to be vectorization caused rounding differences, and the fifth case
appears to be something triggered by the kokkos "atom_style hybrid" code.
2017-11-03 12:51:37 -05:00
b1b4a52b14
Merge pull request #695 from timattox/USER-DPD_small_updates
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USER-DPD small updates
2017-10-18 13:25:48 -06:00
4c6779cb0d
USER-DPD Kokkos: propagate the new neigh_modify options from efaa4c67
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Propogate the efaa4c67
2017-10-16 13:37:27 -05:00
