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c01fb5f701
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new loop structure in pair ATM
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2018-08-24 14:33:06 -06:00 |
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796b6b2d9c
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Merge branch 'master' into kim-v2-update
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2018-08-24 14:28:33 -05:00 |
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d8b087aeb4
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docs for MD protocol enhancements
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2018-08-24 11:11:34 -06:00 |
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735ec9de0b
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more general MD c/s protocol
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2018-08-24 10:53:05 -06:00 |
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92a4dc25b1
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Fix unused params in packages (#1076)
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2018-08-24 10:42:08 -06:00 |
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19976bb94f
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Fixup conditionally used params (#1076)
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2018-08-24 10:42:08 -06:00 |
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7a2cb10864
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Remove unused variable (#1076)
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2018-08-24 10:42:08 -06:00 |
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fd6792c6be
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Fix unused params in GRANULAR (#1076)
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2018-08-24 10:42:08 -06:00 |
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1abeec3a43
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Fix initialization order (#1076)
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2018-08-24 10:42:08 -06:00 |
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33d5fe457c
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re-merge with current master
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2018-08-24 09:57:08 -06:00 |
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44bda245a6
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resolution of cutoff issues
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2018-08-24 09:36:39 -06:00 |
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e9bc939098
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Fix more unused parameter warnings (#1076)
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2018-08-23 12:22:44 -06:00 |
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7238d4af94
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Fix logic warnings (#1076)
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2018-08-23 10:08:36 -06:00 |
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2eeb8cecb2
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removed left-over debug messages
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2018-08-23 10:08:31 -06:00 |
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dd923edf15
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Fix unused parameters in memory.h (#1076)
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2018-08-23 09:20:02 -06:00 |
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59d3af44f2
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use c++ style system headers
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2018-08-23 10:27:51 -04:00 |
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929185da07
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Merge branch 'master' into axilrod-teller
# Conflicts:
# cmake/CMakeLists.txt
# doc/src/Commands.txt
# doc/src/Commands_bond.txt
# doc/src/Howto.txt
# doc/src/Howto_bioFF.txt
# doc/src/Howto_coreshell.txt
# doc/src/Howto_couple.txt
# doc/src/Howto_diffusion.txt
# doc/src/Howto_dispersion.txt
# doc/src/Howto_granular.txt
# doc/src/Howto_library.txt
# doc/src/Howto_multiple.txt
# doc/src/Howto_replica.txt
# doc/src/Howto_restart.txt
# doc/src/Howto_temperature.txt
# doc/src/Howto_tip4p.txt
# doc/src/Intro.txt
# doc/src/Intro_authors.txt
# doc/src/Intro_features.txt
# doc/src/Intro_nonfeatures.txt
# doc/src/Manual.txt
# doc/src/Manual_version.txt
# doc/src/Packages.txt
# doc/src/Packages_details.txt
# doc/src/Packages_standard.txt
# doc/src/Packages_user.txt
# doc/src/Section_start.txt
# doc/src/Speed.txt
# doc/src/Speed_compare.txt
# doc/src/Speed_gpu.txt
# doc/src/Speed_intel.txt
# doc/src/Speed_kokkos.txt
# doc/src/Speed_measure.txt
# doc/src/Speed_omp.txt
# doc/src/Speed_opt.txt
# doc/src/Speed_packages.txt
# doc/src/Speed_tips.txt
# doc/src/fix_deform.txt
# doc/src/fix_external.txt
# doc/src/fix_property_atom.txt
# doc/src/lammps.book
# doc/src/neb.txt
# doc/src/pair_eam.txt
# doc/src/prd.txt
# doc/src/run_style.txt
# doc/src/temper.txt
# src/version.h
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2018-08-23 10:06:47 -04:00 |
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4b2629d8ba
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recompile/recompute/reinit -> re-compile/re-compute/re-init
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2018-08-22 22:18:16 -04:00 |
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01fe356904
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first version of scafacos.h without the inclusion of the ScaFaCoS header
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2018-08-22 17:18:36 -06:00 |
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8930a88e99
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enrich the AIMD interface
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2018-08-22 15:12:52 -06:00 |
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fd56124a94
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corrected remap call and logic for check if correct solver / tolerance combinations are set
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2018-08-22 14:17:21 -06:00 |
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89a3670fb5
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merge master into cslib branch, update docs
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2018-08-22 11:19:55 -06:00 |
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a9fb8636ad
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doc page updates and changed domain->remap() call
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2018-08-22 09:52:44 -06:00 |
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9a15d0bd83
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Merge branch 'master' into scafacos
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2018-08-22 09:25:29 -06:00 |
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b47e492233
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patch 22Aug18
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2018-08-22 08:45:41 -06:00 |
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2baa0b3452
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nasty little bug
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2018-08-22 03:32:17 -06:00 |
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fd0b041e0e
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remove debugging comments
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2018-08-21 21:10:34 -06:00 |
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bfd711ad12
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fixed missing initialization of xpbc as well as deallocation in constructor
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2018-08-21 17:29:38 -06:00 |
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3573970e4a
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fixed double definition, removed virial check for p3m and removed unused function definition Scafacos::pack...
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2018-08-21 17:04:52 -06:00 |
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fc7d9ff558
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apply PBC to coords passed to scafacos
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2018-08-21 11:12:21 -06:00 |
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95d462e5d3
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bond/react: better template validity check
now always throws error if a bond type changes, but both of of the involved atoms are too close to edge of template
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2018-08-21 02:28:53 -06:00 |
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cca1e0a399
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Merge branch 'master' into granular-kokkos
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2018-08-20 22:02:41 -04:00 |
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937d4707dc
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proposed SJP changes for 2nd cutoff_triple
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2018-08-20 15:03:21 -06:00 |
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f8e6e4275a
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Merge branch 'master' of https://www.github.com/lammps/lammps into port-enforce2d-kokkos
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2018-08-20 15:12:11 -04:00 |
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dd2a1e4787
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Fix typos in pair_kim.cpp
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2018-08-18 12:38:29 -05:00 |
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d0667d21cc
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Merge branch 'master' into kim-v2-update
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2018-08-18 12:23:19 -05:00 |
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7aa7002347
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Added check & error for KIM/LAMMPSvirial argument
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2018-08-18 12:02:22 -05:00 |
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9962f941e6
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pair_kim - no need to comm vatom() values
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2018-08-18 11:53:03 -05:00 |
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73540e6b44
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remove unneeded comments
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2018-08-16 22:33:38 -04:00 |
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b7d64e0374
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patch 16Aug18
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2018-08-16 11:55:57 -06:00 |
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ccacf0d4bb
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Merge pull request #1048 from lammps/doc-reorg-start
Documentation Refactoring: Section Start
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2018-08-15 15:25:17 -06:00 |
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6069d392a3
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favor qsort over mergesort for stable release
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2018-08-15 16:44:31 -04:00 |
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c9131cf1de
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drop FFTW2 support, and change doc pages
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2018-08-15 13:54:37 -06:00 |
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7ec52784cb
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more changes to doc pages and CMakeLists.txt
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2018-08-14 15:44:25 -06:00 |
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dde0974a1a
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Update for corrected neighbor list hint
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2018-08-13 22:34:42 -05:00 |
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9765a9a430
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Implementing forward/border comm in Kokkos.
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2018-08-13 16:03:23 +01:00 |
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165fa01a97
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Cleanup
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2018-08-10 14:23:51 -06:00 |
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8f665a5a0f
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Update Kokkos docs for data duplication
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2018-08-10 13:46:03 -06:00 |
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6f1986a8f1
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Small tweaks to Kokkos EAM
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2018-08-10 13:10:02 -06:00 |
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eb4d586493
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Remove duplicate if test in fix_qeq_reax_kokkos
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2018-08-10 12:53:27 -06:00 |
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