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7d07baa8ad
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Better load balance fix_qeq_reax_kokkos for half neigh list
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2017-12-21 11:07:51 -07:00 |
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46fe0a968b
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Fix compiler warnings in atom_vec_hybrid_kokkos
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2017-12-18 14:09:39 -07:00 |
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00a9672524
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Fix issue in fix_qeq_reax_kokkos, can't call child function from base constructor
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2017-12-18 13:58:37 -07:00 |
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193252275f
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A few more tweaks to charge history in fix_qeq_reax_kokkos
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2017-12-12 09:54:28 -07:00 |
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5968850306
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Fix broken charge history in fix_qeq_reax_kokkos
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2017-12-12 09:20:09 -07:00 |
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d029cb9002
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Merge pull request #743 from stanmoore1/kk_yukawa_fix
Fix compile error in pair_yukawa_kokkos
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2017-12-07 10:31:04 -07:00 |
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3e99d1a83a
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Add pair yukawa/kk to Section_commands
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2017-12-07 09:06:33 -07:00 |
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c4e83be533
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Fix compile error in pair_yukawa_kokkos
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2017-12-07 08:42:17 -07:00 |
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d7e5d60f90
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Merge pull request #738 from rbberger/pylammps_thermo_style_fix
PyLammps bugfix to support custom thermo output with vector element addressing
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2017-12-07 08:25:01 -07:00 |
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5179efd2bb
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Merge pull request #741 from stanmoore1/kk_compile
Reduce Kokkos compile dependencies
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2017-12-07 08:24:22 -07:00 |
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abb2fe5be7
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Merge pull request #740 from stanmoore1/improve_reax
Improve ReaxFF
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2017-12-07 08:23:47 -07:00 |
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bae45e2493
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Merge pull request #737 from akohlmey/collected-bugfixes
Collected bugfixes and small updates for next patch
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2017-12-07 08:23:06 -07:00 |
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73d509f339
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Merge pull request #735 from jaapkroe/extep
Add ExTeP pair style
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2017-12-07 08:22:34 -07:00 |
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fa0c28b717
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Merge pull request #731 from Pakketeretet2/pair-yukawa-kk
Added a KOKKOS-enabled Yukawa pair style.
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2017-12-07 08:21:20 -07:00 |
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bc3a84b480
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Merge pull request #727 from lammps/fix-gcmc-examples
new example scripts for fix gcmc
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2017-12-07 08:19:56 -07:00 |
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f64544a5fe
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Move instantiation of MemoryKokkos class
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2017-12-05 08:34:24 -07:00 |
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fc742eb2ef
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Remove outdated elastic constants
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2017-12-05 16:23:20 +01:00 |
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1baecc689e
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Merge pull request #3 from stanmoore1/kk_yukawa
Add pair_yukawa_kokkos to Install.sh and minor cleanup.
These changes look fine. Sorry for the tabs, I must have forgotten about those.
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2017-12-04 14:16:53 -05:00 |
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d916416cc5
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Add pair_yukawa_kokkos to Install.sh and minor cleanup
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2017-12-04 12:02:32 -07:00 |
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2813923f15
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Add multiple inheritance to pair_multi_lucy_rx_kokkos
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2017-12-04 10:43:41 -07:00 |
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4a3a6b4455
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no need to include library.o in the LAMMPS executable
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2017-12-03 19:37:42 -05:00 |
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5d9a6c1fe2
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Add checks to Kokkos Install.sh so that files aren't unnecessarily recompiled
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2017-12-01 16:06:50 -07:00 |
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e7f97728c3
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disable disruptive debug output
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2017-12-01 17:14:11 -05:00 |
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58ed92d905
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one more file that doesn't require to include accelerator_kokkos.h
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2017-12-01 16:45:22 -05:00 |
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14aa036f36
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add missing header files to USER-INTEL package
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2017-12-01 15:53:02 -05:00 |
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42e03da70c
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Remove redundant #include in input.cpp
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2017-12-01 13:16:35 -07:00 |
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5d2e097b27
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Need dynamic cast for multiple inheritance
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2017-12-01 12:53:40 -07:00 |
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da51a8a0bb
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Add missing header files to GPU package
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2017-12-01 12:13:14 -07:00 |
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80dffb27e2
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Add missing header files
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2017-12-01 11:33:42 -07:00 |
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5b33f153f4
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Add newline to memory_kokkos.h
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2017-12-01 10:33:47 -07:00 |
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31eb12920c
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Use multiple inheritance to remove accelerator_kokkos.h out of region.h and kspace.h
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2017-12-01 10:18:22 -07:00 |
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31f2ca1e4c
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Use multiple inheritance to remove accelerator_kokkos.h out of pair.h
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2017-12-01 09:51:40 -07:00 |
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15a3364c2c
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Make memory_kokkos its own class
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2017-12-01 09:13:31 -07:00 |
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c3aa705d04
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Improve performance of pair_reaxc, this change is safe because the non-bonded i-loop doesn't include ghost atoms; this optimization is already included in the USER-OMP version
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2017-11-30 09:22:32 -07:00 |
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8c2d38c7e9
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Remove non-existent function in reaxc_forces_omp
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2017-11-30 09:13:03 -07:00 |
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e3b961b622
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Improve performance of PairReaxCKokkos
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2017-11-30 09:10:39 -07:00 |
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319508bd29
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fix scoping ambiguity issue that confuses nvcc
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2017-11-30 10:56:58 -05:00 |
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6f7bd78ea2
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Fixes issue #701
PyLammps now supports thermo_style entries such as c_msd[4]
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2017-11-29 01:06:44 -05:00 |
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5647522906
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various small cosmetic adjustments to increase conformance with LAMMPS programming conventions
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2017-11-28 12:34:23 -05:00 |
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e4b14213b4
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delete old log files. new log files are approved by @athomps
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2017-11-28 11:35:49 -05:00 |
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fa6fc947f2
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fix issues in FixNeighHistory and FixNeighHistoryOMP reported in https://sourceforge.net/p/lammps/mailman/message/36138319/
This supersedes and closes PR #734
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2017-11-28 11:28:15 -05:00 |
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e1189381e0
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correct documentation for create_atoms rotate
This closes #736
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2017-11-28 11:19:19 -05:00 |
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39d24ab7eb
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ExTeP potential file header update
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2017-11-27 21:25:23 +01:00 |
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5770a20e2c
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added ExTeP to USER-MISC
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2017-11-27 21:16:51 +01:00 |
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83ec9815fe
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Merge pull request #733 from pastewka/17_dump_nc3
BUG: Proper handling of bigint data in NetCDF dump style. Affects LAMMPS version compiled with LAMMPS_BIGBIG.
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2017-11-27 11:07:58 -07:00 |
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90ee52296b
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Merge remote-tracking branch 'andeplane/fix_ave_chunk_bug' into collected-bugfixes
this closes PR #732
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2017-11-27 11:45:09 -05:00 |
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f02eb225c6
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Merge branch '17_dump_nc3' of github.com:pastewka/lammps into 17_dump_nc3
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2017-11-26 22:39:03 +01:00 |
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a111cf640a
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BUG: Proper handling of bigint data. Corrects behavior when compiled with LAMMPS_BIGBIG.
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2017-11-26 22:35:56 +01:00 |
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e755a8339d
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BUG: openfile is called multiple times, second call stopped code with 'at keyword requires use of append yes'
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2017-11-26 22:31:47 +01:00 |
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f7f6a15ac0
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MAINT: Removed superfluous code.
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2017-11-26 22:31:47 +01:00 |
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