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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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36b7aa73aa
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MAINT: Use proper data type for bigint when defining NetCDF file.
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2017-11-26 22:31:47 +01:00 |
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9a5723123f
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Set peratom_freq in fix ave/chunk
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2017-11-21 23:43:52 -08:00 |
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7d07f062b6
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Remove const from variable
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2017-11-20 10:21:19 -07:00 |
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f3ed148828
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Fix for big endian machines
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2017-11-20 10:18:53 -07:00 |
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5ba80662c3
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Undid the removal of rad in pair_yukawa.
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2017-11-17 15:07:59 -05:00 |
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53c1558271
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Updated docs for pair_yukawa
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2017-11-17 14:21:54 -05:00 |
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8e5d4fa891
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Added a KOKKOS-enabled Yukawa pair style.
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2017-11-17 14:12:16 -05:00 |
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e55c90cc44
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Moved rerun bug fix to individual affected styles
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2017-11-14 14:01:07 -05:00 |
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ec067bde36
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fix cut-n-paste error in create_bond docs
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2017-11-13 17:59:16 -05:00 |
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751465aad3
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Merge branch 'master' into cluster-fragment-aggregate-fixes
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2017-11-13 14:32:26 -05:00 |
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adbc75cae6
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add alternate log files with the latest version of LAMMPS
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2017-11-13 11:52:01 -05:00 |
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dde94c28a7
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new example scripts for fix gcmc
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2017-11-13 09:07:25 -07:00 |
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f2dc764d1d
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Merge pull request #723 from lammps/replicate_bbox
Add bounding box to Replicate command
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2017-11-13 09:01:38 -07:00 |
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c4c59b909e
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Merge pull request #716 from akohlmey/collected-small-changes
Collected small changes and bugfixes for next patch
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2017-11-13 09:00:26 -07:00 |
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e2e21f0661
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Merge pull request #714 from Pakketeretet2/user-manifold-plane-wiggle-fix
User manifold plane wiggle fix
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2017-11-13 08:59:40 -07:00 |
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6abf68f614
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Merge pull request #712 from akohlmey/linalg-for-latte
Update lib/linalg for use with lib/latte
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2017-11-13 08:59:18 -07:00 |
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a97553a92e
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Merge pull request #709 from abbatux/patch-1
Update pair_smd_tlsph.cpp
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2017-11-13 08:58:29 -07:00 |
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dbd4acc4d6
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Merge pull request #708 from abbatux/patch-2
Update smd_material_models.cpp
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2017-11-13 08:58:07 -07:00 |
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a085ee0c55
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Always build occasional lists on first step
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2017-11-13 04:53:16 -05:00 |
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c16b7a3273
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Multiple run fix for cluster/aggregate computes
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2017-11-12 15:57:53 -05:00 |
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858065029d
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Reverse communication compute fragment/aggregate
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2017-11-12 15:57:02 -05:00 |
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40e776ebc6
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Remove OpenMP from KOKKOS_DEVICES in Kokkos CUDA Makefiles since normally this doesn't improve performance
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2017-11-10 09:55:11 -07:00 |
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f043212511
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USER-DPD: fix a segfault when using constant temperature (DPD vs. DPDE)
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2017-11-07 13:57:29 -06:00 |
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