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Diffusion lammps 2cf83d9fca6e

Updating from master to 19May17
2cf83d9fca6e
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Authored by Stan Moore <stamoor@sandia.gov> on May 25 2017, 19:21.

Description

Updating from master to 19May17

Details

Committed
Stan Moore <stamoor@sandia.gov>May 25 2017, 19:21
Pushed
jungeOct 19 2017, 09:53
Parents
rLAMMPSbceaa5761426: Merge branch 'master' into USER-DPD_kokkos as of patch 31Mar17
rLAMMPS2225fce94eee: patch 19May17
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Stan Moore <stamoor@sandia.gov> committed rLAMMPS2cf83d9fca6e: Updating from master to 19May17 (authored by Stan Moore <stamoor@sandia.gov>).May 25 2017, 19:21

Merged Changes

This commit merges a very large number of changes. Only the first 50 are shown.
CommitAuthorDetailsCommitted
2225fce94eeeSteve Plimpton
patch 19May17 
May 19 2017
941b7373192asjplimp/GitHub
Merge pull request #493 from akohlmey/doc-and-example-fixes 
May 19 2017
654e09e999b8Axel Kohlmeyer
correct input examples affected by the Pair::settings() bugfix 
May 19 2017
8751850ecaa8Axel Kohlmeyer
a few formatting fixes for pair style python 
May 19 2017
0f8834891790sjplimp/GitHub
Merge pull request #492 from lammps/pre-patch 
May 18 2017
b28ecd44c25dSteve Plimpton
update docs before patch release 
May 18 2017
9db9fc9de3f8sjplimp/GitHub
Merge pull request #491 from akohlmey/fix-bigint-thermo-in-variables-bug 
May 18 2017
6ac9b7a1b070sjplimp/GitHub
Merge pull request #482 from akohlmey/add-pair-python 
May 18 2017
34dbf6b225acAxel Kohlmeyer
do not compute properties twice 
May 18 2017
26d71b66e413Axel Kohlmeyer
convert bigint values for bonds/angles/dihedrals/impropers to doubles when… 
May 18 2017
65eacb6b9060Richard Berger
Fix compilation warnings in fix_python 
May 18 2017
cb3344a33715sjplimp/GitHub
Merge pull request #489 from akohlmey/thread-safe-biasing 
May 18 2017
5d38cbbce9c6sjplimp/GitHub
Merge pull request #487 from akohlmey/pair_edip_multi_element 
May 18 2017
30babd81570fsjplimp/GitHub
Merge pull request #485 from akohlmey/pair_settings_cut_bugfix 
May 18 2017
aa09f45b7e1esjplimp/GitHub
Merge pull request #484 from akohlmey/add-gao-weber-styles 
May 18 2017
4b61cf6f52f3sjplimp/GitHub
Merge pull request #483 from akohlmey/airebo-spline-bugfix-refactor 
May 18 2017
683f3d9d2ac3sjplimp/GitHub
Merge pull request #481 from akohlmey/collected-small-changes 
May 18 2017
ce18524251fesjplimp/GitHub
Merge pull request #480 from akohlmey/pair_morse_smooth_linear_bugfix 
May 18 2017
95dae9737b74sjplimp/GitHub
Merge pull request #488 from lammps/neigh_occasional_bugfix 
May 18 2017
4b1914aa1f29Axel Kohlmeyer
update citations for multi-element edip potential 
May 18 2017
bd11479a1688Axel Kohlmeyer
lock the sphinx command to version 1.5.6, since version 1.6.x seems to break… 
May 18 2017
0208fe9996beAxel Kohlmeyer
update example outputs 
May 18 2017
24654ad28f37Axel Kohlmeyer
small formatting corrections to pair python style 
May 18 2017
8d46aa605606Axel Kohlmeyer
add readme file to discuss various python pair style usage examples 
May 18 2017
09f3b687f7d7Axel Kohlmeyer
new long-rance example with using hybrid/overlay and table only for lj part 
May 18 2017
436d3fd76188Axel Kohlmeyer
make hybrid example use half the atoms with python, half with lj/cut 
May 18 2017
9833f38499a0Axel Kohlmeyer
change coulomb example to use cutoff coulomb 
May 18 2017
9725708b90b9Axel Kohlmeyer
update pair style python docs 
May 18 2017
67962b15fc07Axel Kohlmeyer
a bunch refactoring changes in the python pair style and the examples 
May 18 2017
1d48f287f00aAxel Kohlmeyer
add partial documentation for pair style python 
May 18 2017
43efe9e417eeAxel Kohlmeyer
adding Pair::single() support to python pair style and examples 
May 17 2017
278b9f7fba47Axel Kohlmeyer
move pair gw and gw/zbl to USER-MISC package 
May 17 2017
085f3afdfb08Axel Kohlmeyer
fix typo in docs 
May 17 2017
45becfb235d7Axel Kohlmeyer
correct author attributions 
May 17 2017
a34c935e207bAxel Kohlmeyer
update log files in python pair style example 
May 17 2017
13e16dc3f14aAxel Kohlmeyer
update log files for pair style python examples 
May 17 2017
96f0a82aa5adAxel Kohlmeyer
simplify class names in pair style python examples. add SPC/E water example 
May 17 2017
7caf6cf459d3Richard Berger
Change how a Python pair style is loaded 
May 17 2017
8936b99e9f89Axel Kohlmeyer
add contributed SiC.edip potential file 
May 17 2017
d2810f9f8372Axel Kohlmeyer
port thread-safe temperature biasing from LAMMPS-ICMS 
May 17 2017
597f95fb1b29Axel Kohlmeyer
fix duplicate reference 
May 16 2017
7f9a331c7355Steve Plimpton
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue 
May 16 2017
35e92733e9daAxel Kohlmeyer
import multi-element compatible pair style edip as edip/multi 
May 16 2017
c11e87618bc8Axel Kohlmeyer
implement second bugfix suggestion from @CF17 on issue #59 
May 16 2017
ca87e571294fAxel Kohlmeyer
improved version of AIREBO splines based on a suggestion by markus hoehnerbach 
May 16 2017
66084ad1f41aAxel Kohlmeyer
fix typo in rerun docs. closes #486 
May 16 2017
d807ba1974d5Axel Kohlmeyer
whitespace cleanup 
May 16 2017
51fc386e7224Axel Kohlmeyer
correct the inner loop range for resetting cutoffs when redefining a pair style 
May 16 2017
a6f0d700f101Richard Berger
Merge branch 'add-pair-python' of github.com:akohlmey/lammps into add-pair… 
May 16 2017
14f3deed6b83Richard Berger
Minor coefficient lookup improvement 
May 16 2017

Changes (927)

Path
Mdoc/Makefile
Mdoc/src/Eqs/pair_meam_spline.jpg
Mdoc/src/Eqs/pair_meam_spline.tex
Adoc/src/Eqs/pair_meam_spline_multicomponent.jpg
Adoc/src/Eqs/pair_meam_spline_multicomponent.tex
Mdoc/src/Manual.txt
Mdoc/src/Section_commands.txt
Mdoc/src/Section_errors.txt
Mdoc/src/Section_howto.txt
Mdoc/src/Section_intro.txt
Mdoc/src/Section_packages.txt
Mdoc/src/Section_python.txt
Mdoc/src/Section_start.txt
Mdoc/src/Section_tools.txt
Mdoc/src/accelerate_intel.txt
Mdoc/src/accelerate_kokkos.txt
Mdoc/src/angle_sdk.txt
Mdoc/src/bond_oxdna.txt
Mdoc/src/bonds.txt
Mdoc/src/commands.txt
Mdoc/src/compute_sna_atom.txt
Mdoc/src/dihedral_charmm.txt
Mdoc/src/dihedral_spherical.txt
Mdoc/src/dump.txt
Ddoc/src/dump_custom_vtk.txt
Mdoc/src/dump_h5md.txt
Ddoc/src/dump_nc.txt
Adoc/src/dump_netcdf.txt
Adoc/src/dump_vtk.txt
Mdoc/src/fix_adapt.txt
Mdoc/src/fix_box_relax.txt
Mdoc/src/fix_cmap.txt
Mdoc/src/fix_gcmc.txt
Mdoc/src/fix_gle.txt
Adoc/src/fix_python.txt
Mdoc/src/fix_qeq.txt
Mdoc/src/fix_qeq_reax.txt
Mdoc/src/fix_reax_bonds.txt
Mdoc/src/fix_reaxc_species.txt
Mdoc/src/fixes.txt
Mdoc/src/improper_cossq.txt
Mdoc/src/improper_ring.txt
Mdoc/src/kspace_modify.txt
Mdoc/src/lammps.book
Mdoc/src/pair_buck.txt
Mdoc/src/pair_charmm.txt
Mdoc/src/pair_edip.txt
Mdoc/src/pair_gauss.txt
Adoc/src/pair_gw.txt
Mdoc/src/pair_hybrid.txt
Mdoc/src/pair_meam_spline.txt
Mdoc/src/pair_modify.txt
Adoc/src/pair_python.txt
Mdoc/src/pair_reax.txt
Ddoc/src/pair_reax_c.txt
Adoc/src/pair_reaxc.txt
Mdoc/src/pair_sdk.txt
Mdoc/src/pair_srp.txt
Mdoc/src/pair_tersoff.txt
Mdoc/src/pair_yukawa_colloid.txt
Mdoc/src/pairs.txt
Mdoc/src/python.txt
Mdoc/src/rerun.txt
Mdoc/src/tutorial_pylammps.txt
Mdoc/src/velocity.txt
Mexamples/ASPHERE/poly/in.poly
Mexamples/ASPHERE/poly/in.poly.mp
Dexamples/USER/cg-cmm
Dexamples/USER/cg-cmm/README
V(dir)examples/USER/{cg-cmm/peg-verlet/ → cgsdk/peg-verlet}
Vexamples/USER/{cg-cmm → cgsdk}/peg-verlet/data.pegc12e8.gz
Vexamples/USER/{cg-cmm → cgsdk}/peg-verlet/in.pegc12e8
Vexamples/USER/{cg-cmm → cgsdk}/peg-verlet/in.pegc12e8-angle
Vexamples/USER/{cg-cmm → cgsdk}/peg-verlet/log.pegc12e8
Vexamples/USER/{cg-cmm → cgsdk}/peg-verlet/log.pegc12e8-angle
V(dir)examples/USER/{cg-cmm/sds-monolayer/ → cgsdk/sds-monolayer}
Vexamples/USER/{cg-cmm → cgsdk}/sds-monolayer/data.sds.gz
Vexamples/USER/{cg-cmm → cgsdk}/sds-monolayer/in.sds-hybrid
Vexamples/USER/{cg-cmm → cgsdk}/sds-monolayer/in.sds-regular
Vexamples/USER/{cg-cmm → cgsdk}/sds-monolayer/log.sds-hybrid
Vexamples/USER/{cg-cmm → cgsdk}/sds-monolayer/log.sds-regular
A(dir)examples/USER/cgsdk/
Aexamples/USER/cgsdk/README
V(dir)examples/USER/{cgsdk/peg-verlet/ ← cg-cmm/peg-verlet}
Vexamples/USER/{cgsdk ← cg-cmm}/peg-verlet/data.pegc12e8.gz
Vexamples/USER/{cgsdk ← cg-cmm}/peg-verlet/in.pegc12e8
Vexamples/USER/{cgsdk ← cg-cmm}/peg-verlet/in.pegc12e8-angle
Vexamples/USER/{cgsdk ← cg-cmm}/peg-verlet/log.pegc12e8
Vexamples/USER/{cgsdk ← cg-cmm}/peg-verlet/log.pegc12e8-angle
V(dir)examples/USER/{cgsdk/sds-monolayer/ ← cg-cmm/sds-monolayer}
Vexamples/USER/{cgsdk ← cg-cmm}/sds-monolayer/data.sds.gz
Vexamples/USER/{cgsdk ← cg-cmm}/sds-monolayer/in.sds-hybrid
Vexamples/USER/{cgsdk ← cg-cmm}/sds-monolayer/in.sds-regular
Vexamples/USER/{cgsdk ← cg-cmm}/sds-monolayer/log.sds-hybrid
Vexamples/USER/{cgsdk ← cg-cmm}/sds-monolayer/log.sds-regular
V(dir)examples/USER/{flow_gauss/ → misc/flow_gauss}
Vexamples/USER/{ → misc}/flow_gauss/README
Vexamples/USER/{ → misc}/flow_gauss/in.GD
A(dir)examples/USER/misc/edip/
Aexamples/USER/misc/edip/Si.edip
Aexamples/USER/misc/edip/SiC.edip
Aexamples/USER/misc/edip/data.SiC
Aexamples/USER/misc/edip/in.edip-Si
Aexamples/USER/misc/edip/in.edip-Si-multi
Aexamples/USER/misc/edip/in.edip-SiC
Aexamples/USER/misc/edip/log.4May2017.g++.edip-Si-multi.1
Aexamples/USER/misc/edip/log.4May2017.g++.edip-Si-multi.4
Aexamples/USER/misc/edip/log.4May2017.g++.edip-Si.1
Aexamples/USER/misc/edip/log.4May2017.g++.edip-Si.4
Aexamples/USER/misc/edip/log.4May2017.g++.edip-SiC.1
Aexamples/USER/misc/edip/log.4May2017.g++.edip-SiC.4
V(dir)examples/USER/misc/{filter-corotate/ → filter_corotate}
Vexamples/USER/misc/{filter-corotate → filter_corotate}/data.bpti
Vexamples/USER/misc/{filter-corotate → filter_corotate}/data.peptide
Vexamples/USER/misc/{filter-corotate → filter_corotate}/in.bpti
Vexamples/USER/misc/{filter-corotate → filter_corotate}/in.peptide
Vexamples/USER/misc/{filter-corotate → filter_corotate}/log.10Mar2017.bpti.g++.1
Vexamples/USER/misc/{filter-corotate → filter_corotate}/log.10Mar2017.bpti.g++.4
Vexamples/USER/misc/{filter-corotate → filter_corotate}/log.10Mar2017.peptide.g++.1
Vexamples/USER/misc/{filter-corotate → filter_corotate}/log.10Mar2017.peptide.g++.4
V(dir)examples/USER/misc/{filter_corotate/ ← filter-corotate}
Vexamples/USER/misc/{filter_corotate ← filter-corotate}/data.bpti
Vexamples/USER/misc/{filter_corotate ← filter-corotate}/data.peptide
Vexamples/USER/misc/{filter_corotate ← filter-corotate}/in.bpti
Vexamples/USER/misc/{filter_corotate ← filter-corotate}/in.peptide
Vexamples/USER/misc/{filter_corotate ← filter-corotate}/log.10Mar2017.bpti.g++.1
Vexamples/USER/misc/{filter_corotate ← filter-corotate}/log.10Mar2017.bpti.g++.4
Vexamples/USER/misc/{filter_corotate ← filter-corotate}/log.10Mar2017.peptide.g++.1
Vexamples/USER/misc/{filter_corotate ← filter-corotate}/log.10Mar2017.peptide.g++.4
V(dir)examples/USER/{misc/flow_gauss/ ← flow_gauss}
Vexamples/USER/{misc ← }/flow_gauss/README
Vexamples/USER/{misc ← }/flow_gauss/in.GD
V(dir)examples/USER/misc/{gauss-diel/ → gauss_diel}
Vexamples/USER/misc/{gauss-diel → gauss_diel}/data.gauss-diel
Vexamples/USER/misc/{gauss-diel → gauss_diel}/in.gauss-diel
Vexamples/USER/misc/{gauss-diel → gauss_diel}/in.gauss-diel-cg
Vexamples/USER/misc/{gauss-diel → gauss_diel}/in.gauss-diel-split
Vexamples/USER/misc/{gauss-diel → gauss_diel}/log.gauss-diel
Vexamples/USER/misc/{gauss-diel → gauss_diel}/log.gauss-diel-cg
Vexamples/USER/misc/{gauss-diel → gauss_diel}/log.gauss-diel-split
V(dir)examples/USER/misc/{gauss_diel/ ← gauss-diel}
Vexamples/USER/misc/{gauss_diel ← gauss-diel}/data.gauss-diel
Vexamples/USER/misc/{gauss_diel ← gauss-diel}/in.gauss-diel
Vexamples/USER/misc/{gauss_diel ← gauss-diel}/in.gauss-diel-cg
Vexamples/USER/misc/{gauss_diel ← gauss-diel}/in.gauss-diel-split
Vexamples/USER/misc/{gauss_diel ← gauss-diel}/log.gauss-diel
Vexamples/USER/misc/{gauss_diel ← gauss-diel}/log.gauss-diel-cg
Vexamples/USER/misc/{gauss_diel ← gauss-diel}/log.gauss-diel-split
V(dir)examples/USER/misc/{i-pi/ → ipi}
Vexamples/USER/misc/{i-pi → ipi}/C.opt.tersoff
Vexamples/USER/misc/{i-pi → ipi}/README
Vexamples/USER/misc/{i-pi → ipi}/data.graphene
Vexamples/USER/misc/{i-pi → ipi}/i-pi_input.xml
Vexamples/USER/misc/{i-pi → ipi}/i-pi_positions.xyz
Vexamples/USER/misc/{i-pi → ipi}/in.graphene
V(dir)examples/USER/misc/{ipi/ ← i-pi}
Vexamples/USER/misc/{ipi ← i-pi}/C.opt.tersoff
Vexamples/USER/misc/{ipi ← i-pi}/README
Vexamples/USER/misc/{ipi ← i-pi}/data.graphene
Vexamples/USER/misc/{ipi ← i-pi}/i-pi_input.xml
Vexamples/USER/misc/{ipi ← i-pi}/i-pi_positions.xyz
Vexamples/USER/misc/{ipi ← i-pi}/in.graphene
V(dir)examples/USER/misc/{kolmogorov-crespi/ → kolmogorov_crespi}
Vexamples/USER/misc/{kolmogorov-crespi → kolmogorov_crespi}/data.bilayer-graphene
Vexamples/USER/misc/{kolmogorov-crespi → kolmogorov_crespi}/data.graphene-adsorbant
Vexamples/USER/misc/{kolmogorov-crespi → kolmogorov_crespi}/in.atom-diffusion
Vexamples/USER/misc/{kolmogorov-crespi → kolmogorov_crespi}/in.bilayer-graphene
Vexamples/USER/misc/{kolmogorov-crespi → kolmogorov_crespi}/log.atom-diffusion
Vexamples/USER/misc/{kolmogorov-crespi → kolmogorov_crespi}/log.bilayer-graphene
V(dir)examples/USER/misc/{kolmogorov_crespi/ ← kolmogorov-crespi}
Vexamples/USER/misc/{kolmogorov_crespi ← kolmogorov-crespi}/data.bilayer-graphene
Vexamples/USER/misc/{kolmogorov_crespi ← kolmogorov-crespi}/data.graphene-adsorbant
Vexamples/USER/misc/{kolmogorov_crespi ← kolmogorov-crespi}/in.atom-diffusion
Vexamples/USER/misc/{kolmogorov_crespi ← kolmogorov-crespi}/in.bilayer-graphene
Vexamples/USER/misc/{kolmogorov_crespi ← kolmogorov-crespi}/log.atom-diffusion
Vexamples/USER/misc/{kolmogorov_crespi ← kolmogorov-crespi}/log.bilayer-graphene
A(dir)examples/USER/misc/meam_spline/
Aexamples/USER/misc/meam_spline/Si_1.meam.spline
Aexamples/USER/misc/meam_spline/TiO.meam.spline
Aexamples/USER/misc/meam_spline/in.meam-spline.Si
Aexamples/USER/misc/meam_spline/in.meam-spline.TiO2
Aexamples/USER/misc/meam_spline/log.4May2017.meam-spline.Si.g++.1
Aexamples/USER/misc/meam_spline/log.4May2017.meam-spline.Si.g++.4
Aexamples/USER/misc/meam_spline/log.4May2017.meam-spline.TiO2.g++.1
Aexamples/USER/misc/meam_spline/log.4May2017.meam-spline.TiO2.g++.4
A(dir)examples/USER/vtk/
Aexamples/USER/vtk/.gitignore
Aexamples/USER/vtk/in.vtk
Aexamples/USER/vtk/in.vtp
Mexamples/cmap/in.cmap
Aexamples/cmap/log.11Apr17.cmap.g++.1
Aexamples/cmap/log.11Apr17.cmap.g++.4
Dexamples/cmap/log.5Oct16.cmap.g++.1
Dexamples/cmap/log.5Oct16.cmap.g++.4
Aexamples/mscg/log.31Mar17.g++.1
Aexamples/python/README.pair_python
Aexamples/python/data.spce
Mexamples/python/funcs.py
Aexamples/python/in.fix_python
Aexamples/python/in.pair_python_coulomb
Aexamples/python/in.pair_python_hybrid
Aexamples/python/in.pair_python_long
Aexamples/python/in.pair_python_melt
Aexamples/python/in.pair_python_spce
Aexamples/python/in.pair_python_table
Mexamples/python/in.python
Aexamples/python/log.4May17.pair_python_coulomb.1
Aexamples/python/log.4May17.pair_python_coulomb.g++.1
Aexamples/python/log.4May17.pair_python_coulomb.g++.4
Aexamples/python/log.4May17.pair_python_hybrid.g++.1
Aexamples/python/log.4May17.pair_python_hybrid.g++.4
Aexamples/python/log.4May17.pair_python_long.g++.1
Aexamples/python/log.4May17.pair_python_long.g++.4
Aexamples/python/log.4May17.pair_python_melt.g++.1
Aexamples/python/log.4May17.pair_python_melt.g++.4
Aexamples/python/log.4May17.pair_python_spce.g++.1
Aexamples/python/log.4May17.pair_python_spce.g++.4
Aexamples/python/log.4May17.pair_python_table.g++.1
Aexamples/python/log.4May17.pair_python_table.g++.4
Aexamples/python/py_pot.py
Alib/Install.py
Mlib/README
Alib/atc/Install.py
Mlib/atc/README
Alib/awpmd/Install.py
Mlib/awpmd/README
Alib/colvars/Install.py
Mlib/colvars/README
Alib/gpu/Install.py
Mlib/gpu/Nvidia.makefile
Mlib/gpu/Opencl.makefile
Mlib/gpu/README
Dlib/gpu/lal_cg_cmm.cpp
Dlib/gpu/lal_cg_cmm.cu
Dlib/gpu/lal_cg_cmm.h
Dlib/gpu/lal_cg_cmm_ext.cpp
Dlib/gpu/lal_cg_cmm_long.cpp
Dlib/gpu/lal_cg_cmm_long.cu
Dlib/gpu/lal_cg_cmm_long.h
Dlib/gpu/lal_cg_cmm_long_ext.cpp
Alib/gpu/lal_lj_sdk.cpp
Alib/gpu/lal_lj_sdk.cu
Alib/gpu/lal_lj_sdk.h
Alib/gpu/lal_lj_sdk_ext.cpp
Alib/gpu/lal_lj_sdk_long.cpp
Alib/gpu/lal_lj_sdk_long.cu
Alib/gpu/lal_lj_sdk_long.h
Alib/gpu/lal_lj_sdk_long_ext.cpp
Alib/h5md/Install.py
Dlib/h5md/Makefile
Alib/h5md/Makefile.h5cc
Mlib/h5md/README
Mlib/kokkos/CHANGELOG.md
Mlib/kokkos/CMakeLists.txt
Mlib/kokkos/Makefile.kokkos
Mlib/kokkos/Makefile.targets
Mlib/kokkos/README
Mlib/kokkos/algorithms/cmake/Dependencies.cmake
Mlib/kokkos/algorithms/src/Kokkos_Random.hpp
Mlib/kokkos/algorithms/src/Kokkos_Sort.hpp
Mlib/kokkos/algorithms/unit_tests/TestSort.hpp
Mlib/kokkos/bin/nvcc_wrapper
Dlib/kokkos/cmake/deps/QTHREAD.cmake
Alib/kokkos/cmake/deps/QTHREADS.cmake
Dlib/kokkos/cmake/tpls/FindTPLQTHREAD.cmake
Alib/kokkos/cmake/tpls/FindTPLQTHREADS.cmake
Mlib/kokkos/config/kokkos_dev/config-core-all.sh
Mlib/kokkos/config/master_history.txt
Mlib/kokkos/config/test_all_sandia
Mlib/kokkos/containers/src/Kokkos_DynamicView.hpp
Mlib/kokkos/containers/src/Kokkos_UnorderedMap.hpp
Mlib/kokkos/containers/unit_tests/CMakeLists.txt
Mlib/kokkos/containers/unit_tests/TestDynamicView.hpp
Mlib/kokkos/core/cmake/Dependencies.cmake
Mlib/kokkos/core/cmake/KokkosCore_config.h.in
Mlib/kokkos/core/perf_test/Makefile
Mlib/kokkos/core/perf_test/PerfTestCuda.cpp
Mlib/kokkos/core/perf_test/PerfTestDriver.hpp
Mlib/kokkos/core/perf_test/PerfTestHost.cpp
Alib/kokkos/core/perf_test/PerfTestMDRange.hpp
Mlib/kokkos/core/src/CMakeLists.txt
Alib/kokkos/core/src/Cuda/KokkosExp_Cuda_IterateTile.hpp
Mlib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp
Mlib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp
Mlib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp
Mlib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp
Mlib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp
Mlib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp
Mlib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp
Mlib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp
Mlib/kokkos/core/src/Kokkos_Array.hpp
Mlib/kokkos/core/src/Kokkos_Concepts.hpp
Mlib/kokkos/core/src/Kokkos_Core.hpp
Mlib/kokkos/core/src/Kokkos_Core_fwd.hpp
Mlib/kokkos/core/src/Kokkos_Cuda.hpp
Mlib/kokkos/core/src/Kokkos_HBWSpace.hpp
Mlib/kokkos/core/src/Kokkos_HostSpace.hpp
Mlib/kokkos/core/src/Kokkos_Macros.hpp
Mlib/kokkos/core/src/Kokkos_MemoryPool.hpp
Mlib/kokkos/core/src/Kokkos_OpenMP.hpp
Mlib/kokkos/core/src/Kokkos_Pair.hpp
Mlib/kokkos/core/src/Kokkos_Parallel.hpp
Mlib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp
Dlib/kokkos/core/src/Kokkos_Qthread.hpp
Alib/kokkos/core/src/Kokkos_Qthreads.hpp
Mlib/kokkos/core/src/Kokkos_Serial.hpp
Mlib/kokkos/core/src/Kokkos_TaskScheduler.hpp
Mlib/kokkos/core/src/Kokkos_Threads.hpp
Mlib/kokkos/core/src/Makefile
Mlib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp
Mlib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp
Mlib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp
Mlib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.cpp
Mlib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.hpp
Dlib/kokkos/core/src/Qthread
Dlib/kokkos/core/src/Qthread/Kokkos_QthreadExec.cpp
Dlib/kokkos/core/src/Qthread/Kokkos_QthreadExec.hpp
Dlib/kokkos/core/src/Qthread/Kokkos_Qthread_Parallel.hpp
Dlib/kokkos/core/src/Qthread/Kokkos_Qthread_TaskPolicy.cpp
Dlib/kokkos/core/src/Qthread/Kokkos_Qthread_TaskPolicy.hpp
Dlib/kokkos/core/src/Qthread/README
A(dir)lib/kokkos/core/src/Qthreads/
Alib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.cpp
Alib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.hpp
Alib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp
Alib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Task.cpp
Alib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Task.hpp
Alib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskPolicy.cpp.old
Alib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskPolicy.hpp.old
Alib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskQueue.hpp
Alib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskQueue_impl.hpp
Alib/kokkos/core/src/Qthreads/README
Mlib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
Mlib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp
Mlib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp
Alib/kokkos/core/src/impl/KokkosExp_Host_IterateTile.hpp
Mlib/kokkos/core/src/impl/Kokkos_BitOps.hpp
Mlib/kokkos/core/src/impl/Kokkos_Core.cpp
Alib/kokkos/core/src/impl/Kokkos_FunctorAnalysis.hpp
Mlib/kokkos/core/src/impl/Kokkos_HBWSpace.cpp
Mlib/kokkos/core/src/impl/Kokkos_HostSpace.cpp
Alib/kokkos/core/src/impl/Kokkos_HostThreadTeam.cpp
Alib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp
Mlib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp
Mlib/kokkos/core/src/impl/Kokkos_OldMacros.hpp
Mlib/kokkos/core/src/impl/Kokkos_Profiling_Interface.cpp
Mlib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp
Alib/kokkos/core/src/impl/Kokkos_Reducer.hpp
Mlib/kokkos/core/src/impl/Kokkos_Serial.cpp
Mlib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp
Mlib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp
Dlib/kokkos/core/src/impl/Kokkos_Synchronic.hpp
Dlib/kokkos/core/src/impl/Kokkos_Synchronic_Config.hpp
Dlib/kokkos/core/src/impl/Kokkos_Synchronic_n3998.hpp
Mlib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp
Mlib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp
Mlib/kokkos/core/src/impl/Kokkos_Utilities.hpp
Mlib/kokkos/core/src/impl/Kokkos_spinwait.cpp
Mlib/kokkos/core/src/impl/Kokkos_spinwait.hpp
Mlib/kokkos/core/unit_test/CMakeLists.txt
Mlib/kokkos/core/unit_test/Makefile
Mlib/kokkos/core/unit_test/TestAggregate.hpp
Mlib/kokkos/core/unit_test/TestAtomic.hpp
Mlib/kokkos/core/unit_test/TestAtomicOperations.hpp
Mlib/kokkos/core/unit_test/TestAtomicViews.hpp
Mlib/kokkos/core/unit_test/TestCXX11.hpp
Mlib/kokkos/core/unit_test/TestCXX11Deduction.hpp
Mlib/kokkos/core/unit_test/TestCompilerMacros.hpp
Mlib/kokkos/core/unit_test/TestDefaultDeviceType.cpp
Mlib/kokkos/core/unit_test/TestDefaultDeviceTypeInit.hpp
Mlib/kokkos/core/unit_test/TestDefaultDeviceType_a.cpp
Mlib/kokkos/core/unit_test/TestDefaultDeviceType_b.cpp
Mlib/kokkos/core/unit_test/TestDefaultDeviceType_c.cpp
Mlib/kokkos/core/unit_test/TestDefaultDeviceType_d.cpp
Mlib/kokkos/core/unit_test/TestHWLOC.cpp
Mlib/kokkos/core/unit_test/TestMDRange.hpp
Mlib/kokkos/core/unit_test/TestMemoryPool.hpp
Mlib/kokkos/core/unit_test/TestPolicyConstruction.hpp
Dlib/kokkos/core/unit_test/TestQthread.cpp
Mlib/kokkos/core/unit_test/TestRange.hpp
Mlib/kokkos/core/unit_test/TestReduce.hpp
Mlib/kokkos/core/unit_test/TestScan.hpp
Mlib/kokkos/core/unit_test/TestSharedAlloc.hpp
Dlib/kokkos/core/unit_test/TestSynchronic.cpp
Dlib/kokkos/core/unit_test/TestSynchronic.hpp
Mlib/kokkos/core/unit_test/TestTaskScheduler.hpp
Mlib/kokkos/core/unit_test/TestTeam.hpp
Mlib/kokkos/core/unit_test/TestTeamVector.hpp
Mlib/kokkos/core/unit_test/TestTemplateMetaFunctions.hpp
Mlib/kokkos/core/unit_test/TestTile.hpp
Mlib/kokkos/core/unit_test/TestUtilities.hpp
Mlib/kokkos/core/unit_test/TestViewAPI.hpp
Mlib/kokkos/core/unit_test/TestViewMapping.hpp
Mlib/kokkos/core/unit_test/TestViewOfClass.hpp
Mlib/kokkos/core/unit_test/TestViewSpaceAssign.hpp
Mlib/kokkos/core/unit_test/TestViewSubview.hpp
Mlib/kokkos/core/unit_test/UnitTestMain.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda.hpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_Atomics.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_Other.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_Reductions_a.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_Reductions_b.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_SubView_a.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_SubView_b.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_SubView_c01.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_SubView_c02.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_SubView_c03.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_SubView_c04.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_SubView_c05.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_SubView_c06.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_SubView_c07.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_SubView_c08.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_SubView_c09.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_SubView_c10.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_SubView_c11.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_SubView_c12.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_SubView_c_all.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_Team.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_a.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_b.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_c.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_d.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_e.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_f.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_g.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_h.cpp
Mlib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_s.cpp
Mlib/kokkos/core/unit_test/openmp/TestOpenMP.hpp
Mlib/kokkos/core/unit_test/openmp/TestOpenMP_Atomics.cpp
Mlib/kokkos/core/unit_test/openmp/TestOpenMP_Other.cpp
Mlib/kokkos/core/unit_test/openmp/TestOpenMP_Reductions.cpp
Mlib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_a.cpp
Mlib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_b.cpp
Mlib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c01.cpp
Mlib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c02.cpp
Mlib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c03.cpp
Mlib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c04.cpp
Mlib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c05.cpp
Mlib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c06.cpp
Mlib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c07.cpp
Mlib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c08.cpp
Mlib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c09.cpp
Mlib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c10.cpp
Mlib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c11.cpp
Mlib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c12.cpp
Mlib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c_all.cpp
Mlib/kokkos/core/unit_test/openmp/TestOpenMP_Team.cpp
Mlib/kokkos/core/unit_test/openmp/TestOpenMP_ViewAPI_a.cpp
Mlib/kokkos/core/unit_test/openmp/TestOpenMP_ViewAPI_b.cpp
A(dir)lib/kokkos/core/unit_test/qthreads/
Alib/kokkos/core/unit_test/qthreads/TestQthreads.hpp
Alib/kokkos/core/unit_test/qthreads/TestQthreads_Atomics.cpp
Alib/kokkos/core/unit_test/qthreads/TestQthreads_Other.cpp
Alib/kokkos/core/unit_test/qthreads/TestQthreads_Reductions.cpp
Alib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_a.cpp
Alib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_b.cpp
Alib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c01.cpp
Alib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c02.cpp
Alib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c03.cpp
Alib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c04.cpp
Alib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c05.cpp
Alib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c06.cpp
Alib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c07.cpp
Alib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c08.cpp
Alib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c09.cpp
Alib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c10.cpp
Alib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c11.cpp
Alib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c12.cpp
Alib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c_all.cpp
Alib/kokkos/core/unit_test/qthreads/TestQthreads_Team.cpp
Alib/kokkos/core/unit_test/qthreads/TestQthreads_ViewAPI_a.cpp
Alib/kokkos/core/unit_test/qthreads/TestQthreads_ViewAPI_b.cpp
Mlib/kokkos/core/unit_test/serial/TestSerial.hpp
Mlib/kokkos/core/unit_test/serial/TestSerial_Atomics.cpp
Mlib/kokkos/core/unit_test/serial/TestSerial_Other.cpp
Mlib/kokkos/core/unit_test/serial/TestSerial_Reductions.cpp
Mlib/kokkos/core/unit_test/serial/TestSerial_SubView_a.cpp
Mlib/kokkos/core/unit_test/serial/TestSerial_SubView_b.cpp
Mlib/kokkos/core/unit_test/serial/TestSerial_SubView_c01.cpp
Mlib/kokkos/core/unit_test/serial/TestSerial_SubView_c02.cpp
Mlib/kokkos/core/unit_test/serial/TestSerial_SubView_c03.cpp
Mlib/kokkos/core/unit_test/serial/TestSerial_SubView_c04.cpp
Mlib/kokkos/core/unit_test/serial/TestSerial_SubView_c05.cpp
Mlib/kokkos/core/unit_test/serial/TestSerial_SubView_c06.cpp
Mlib/kokkos/core/unit_test/serial/TestSerial_SubView_c07.cpp
Mlib/kokkos/core/unit_test/serial/TestSerial_SubView_c08.cpp
Mlib/kokkos/core/unit_test/serial/TestSerial_SubView_c09.cpp
Mlib/kokkos/core/unit_test/serial/TestSerial_SubView_c10.cpp
Mlib/kokkos/core/unit_test/serial/TestSerial_SubView_c11.cpp
Mlib/kokkos/core/unit_test/serial/TestSerial_SubView_c12.cpp
Mlib/kokkos/core/unit_test/serial/TestSerial_SubView_c_all.cpp
Mlib/kokkos/core/unit_test/serial/TestSerial_Team.cpp
Mlib/kokkos/core/unit_test/serial/TestSerial_ViewAPI_a.cpp
Mlib/kokkos/core/unit_test/serial/TestSerial_ViewAPI_b.cpp
Mlib/kokkos/core/unit_test/threads/TestThreads.hpp
Mlib/kokkos/core/unit_test/threads/TestThreads_Atomics.cpp
Mlib/kokkos/core/unit_test/threads/TestThreads_Other.cpp
Mlib/kokkos/core/unit_test/threads/TestThreads_Reductions.cpp
Mlib/kokkos/core/unit_test/threads/TestThreads_SubView_a.cpp
Mlib/kokkos/core/unit_test/threads/TestThreads_SubView_b.cpp
Mlib/kokkos/core/unit_test/threads/TestThreads_SubView_c01.cpp
Mlib/kokkos/core/unit_test/threads/TestThreads_SubView_c02.cpp
Mlib/kokkos/core/unit_test/threads/TestThreads_SubView_c03.cpp
Mlib/kokkos/core/unit_test/threads/TestThreads_SubView_c04.cpp
Mlib/kokkos/core/unit_test/threads/TestThreads_SubView_c05.cpp
Mlib/kokkos/core/unit_test/threads/TestThreads_SubView_c06.cpp
Mlib/kokkos/core/unit_test/threads/TestThreads_SubView_c07.cpp
Mlib/kokkos/core/unit_test/threads/TestThreads_SubView_c08.cpp
Mlib/kokkos/core/unit_test/threads/TestThreads_SubView_c09.cpp
Mlib/kokkos/core/unit_test/threads/TestThreads_SubView_c10.cpp
Mlib/kokkos/core/unit_test/threads/TestThreads_SubView_c11.cpp
Mlib/kokkos/core/unit_test/threads/TestThreads_SubView_c12.cpp
Mlib/kokkos/core/unit_test/threads/TestThreads_Team.cpp
Mlib/kokkos/core/unit_test/threads/TestThreads_ViewAPI_a.cpp
Mlib/kokkos/core/unit_test/threads/TestThreads_ViewAPI_b.cpp
Mlib/kokkos/doc/design_notes_space_instances.md
Mlib/kokkos/example/md_skeleton/types.h
Mlib/kokkos/example/tutorial/01_hello_world_lambda/hello_world_lambda.cpp
Mlib/kokkos/example/tutorial/02_simple_reduce_lambda/simple_reduce_lambda.cpp
Mlib/kokkos/example/tutorial/03_simple_view_lambda/simple_view_lambda.cpp
Mlib/kokkos/example/tutorial/Hierarchical_Parallelism/01_thread_teams_lambda/thread_teams_lambda.cpp
Mlib/kokkos/generate_makefile.bash
Alib/linalg/Install.py
Mlib/linalg/README
Alib/meam/Install.py
Mlib/meam/README
Mlib/molfile/Makefile.lammps
Mlib/molfile/README
Alib/molfile/molfile_plugin.h
Alib/molfile/vmdplugin.h
Alib/mscg/Install.py
Mlib/mscg/Makefile.lammps
Mlib/mscg/README
Mlib/netcdf/README
Alib/poems/Install.py
Mlib/poems/README
Mlib/python/Makefile.lammps
Mlib/python/Makefile.lammps.python2
Mlib/python/Makefile.lammps.python2.7
Alib/python/Makefile.lammps.python3
Mlib/python/README
Alib/qmmm/Install.py
Mlib/qmmm/README
Alib/reax/Install.py
Mlib/reax/README
Alib/smd/Install.py
Mlib/smd/README
Alib/voronoi/Install.py
Mlib/voronoi/README
Dlib/voronoi/install.py
Mlib/vtk/Makefile.lammps
Mlib/vtk/README
Apotentials/SiC.edip
Apotentials/SiC.gw
Apotentials/SiC.gw.zbl
Apotentials/TiO.meam.spline
Mpython/lammps.py
Msrc/.gitignore
Msrc/ASPHERE/compute_temp_asphere.cpp
Msrc/ASPHERE/compute_temp_asphere.h
Msrc/ASPHERE/pair_gayberne.cpp
Msrc/ASPHERE/pair_line_lj.cpp
Msrc/ASPHERE/pair_resquared.cpp
Msrc/ASPHERE/pair_tri_lj.cpp
Msrc/BODY/pair_body.cpp
Msrc/CLASS2/pair_lj_class2.cpp
Msrc/CLASS2/pair_lj_class2_coul_cut.cpp
Msrc/CLASS2/pair_lj_class2_coul_long.cpp
Msrc/COLLOID/pair_brownian.cpp
Msrc/COLLOID/pair_colloid.cpp
Msrc/COLLOID/pair_lubricate.cpp
Msrc/COLLOID/pair_lubricateU.cpp
Msrc/COLLOID/pair_lubricateU_poly.cpp
Msrc/COMPRESS/Install.sh
Msrc/DIPOLE/pair_lj_cut_dipole_cut.cpp
Msrc/DIPOLE/pair_lj_cut_dipole_long.cpp
Msrc/DIPOLE/pair_lj_long_dipole_long.cpp
Msrc/Depend.sh
Msrc/GPU/pair_lj_sdk_coul_long_gpu.cpp
Msrc/GPU/pair_lj_sdk_coul_long_gpu.h
Msrc/GPU/pair_lj_sdk_gpu.cpp
Msrc/GPU/pair_lj_sdk_gpu.h
Msrc/Install.sh
Msrc/KIM/Install.sh
Msrc/KOKKOS/Install.sh
Msrc/KOKKOS/atom_vec_angle_kokkos.cpp
Msrc/KOKKOS/atom_vec_atomic_kokkos.cpp
Msrc/KOKKOS/atom_vec_bond_kokkos.cpp
Msrc/KOKKOS/atom_vec_charge_kokkos.cpp
Msrc/KOKKOS/atom_vec_full_kokkos.cpp
Msrc/KOKKOS/atom_vec_kokkos.h
Msrc/KOKKOS/atom_vec_molecular_kokkos.cpp
Msrc/KOKKOS/fix_qeq_reax_kokkos.cpp
Msrc/KOKKOS/fix_reaxc_bonds_kokkos.cpp
Msrc/KOKKOS/fix_reaxc_species_kokkos.cpp
Msrc/KOKKOS/modify_kokkos.cpp
Msrc/KOKKOS/pair_coul_debye_kokkos.cpp
Dsrc/KOKKOS/pair_reax_c_kokkos.cpp
Dsrc/KOKKOS/pair_reax_c_kokkos.h
Asrc/KOKKOS/pair_reaxc_kokkos.cpp
Asrc/KOKKOS/pair_reaxc_kokkos.h
Msrc/KOKKOS/verlet_kokkos.cpp
Msrc/KOKKOS/verlet_kokkos.h
Msrc/KSPACE/ewald_disp.cpp
Msrc/KSPACE/pair_born_coul_long.cpp
Msrc/KSPACE/pair_buck_coul_long.cpp
Msrc/KSPACE/pair_buck_long_coul_long.cpp
Msrc/KSPACE/pair_lj_charmmfsw_coul_long.cpp
Msrc/KSPACE/pair_lj_cut_coul_long.cpp
Msrc/KSPACE/pair_lj_cut_tip4p_long.cpp
Msrc/KSPACE/pair_lj_long_coul_long.cpp
Msrc/KSPACE/pair_lj_long_tip4p_long.cpp
Msrc/KSPACE/pppm_disp.cpp
Msrc/MANYBODY/pair_airebo.cpp
Asrc/MANYBODY/pair_gw.cpp
Asrc/MANYBODY/pair_gw.h
Asrc/MANYBODY/pair_gw_zbl.cpp
Asrc/MANYBODY/pair_gw_zbl.h
Msrc/MC/fix_gcmc.cpp
Msrc/MC/fix_gcmc.h
Msrc/MC/pair_dsmc.cpp
Msrc/MEAM/Install.sh
Msrc/MISC/pair_nm_cut.cpp
Msrc/MISC/pair_nm_cut_coul_cut.cpp
Msrc/MISC/pair_nm_cut_coul_long.cpp
Msrc/MOLECULE/bond_harmonic.cpp
Msrc/MOLECULE/bond_harmonic.h
Dsrc/MOLECULE/dihedral_charmmfsh.cpp
Dsrc/MOLECULE/dihedral_charmmfsh.h
Asrc/MOLECULE/dihedral_charmmfsw.cpp
Asrc/MOLECULE/dihedral_charmmfsw.h
Msrc/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp
Msrc/MOLECULE/pair_lj_cut_tip4p_cut.cpp
Msrc/MPIIO/Install.sh
Msrc/MSCG/Install.sh
Msrc/Makefile
Msrc/POEMS/Install.sh
Msrc/PYTHON/Install.sh
Asrc/PYTHON/fix_python.cpp
Asrc/PYTHON/fix_python.h
Asrc/PYTHON/pair_python.cpp
Asrc/PYTHON/pair_python.h
Dsrc/PYTHON/python.cpp
Dsrc/PYTHON/python.h
Asrc/PYTHON/python_compat.h
Asrc/PYTHON/python_impl.cpp
Asrc/PYTHON/python_impl.h
Msrc/Purge.list
Msrc/QEQ/fix_qeq.cpp
Msrc/QEQ/fix_qeq_point.cpp
Msrc/REAX/Install.sh
Msrc/REAX/fix_reax_bonds.cpp
Msrc/REPLICA/compute_event_displace.cpp
Msrc/REPLICA/compute_event_displace.h
Msrc/RIGID/fix_shake.cpp
Msrc/SNAP/compute_sna_atom.cpp
Msrc/SNAP/compute_sna_atom.h
Msrc/SNAP/compute_snad_atom.cpp
Msrc/SNAP/compute_snad_atom.h
Msrc/SNAP/compute_snav_atom.cpp
Msrc/SNAP/compute_snav_atom.h
Msrc/SNAP/pair_snap.cpp
Msrc/USER-ATC/Install.sh
Msrc/USER-AWPMD/Install.sh
Msrc/USER-AWPMD/pair_awpmd_cut.cpp
Dsrc/USER-CG-CMM
Vsrc/{USER-CG-CMM → USER-CGSDK}/Install.sh
Dsrc/USER-CG-CMM/README
Vsrc/{USER-CG-CMM → USER-CGSDK}/angle_sdk.cpp
Dsrc/USER-CG-CMM/angle_sdk.h
Vsrc/{USER-CG-CMM → USER-CGSDK}/lj_sdk_common.h
Dsrc/USER-CG-CMM/pair_lj_sdk.cpp
Dsrc/USER-CG-CMM/pair_lj_sdk.h
Dsrc/USER-CG-CMM/pair_lj_sdk_coul_long.cpp
Dsrc/USER-CG-CMM/pair_lj_sdk_coul_long.h
Vsrc/{USER-CG-CMM → USER-CGSDK}/pair_lj_sdk_coul_msm.cpp
Dsrc/USER-CG-CMM/pair_lj_sdk_coul_msm.h
A(dir)src/USER-CGSDK/
Vsrc/{USER-CGSDK ← USER-CG-CMM}/Install.sh
Asrc/USER-CGSDK/README
Vsrc/{USER-CGSDK ← USER-CG-CMM}/angle_sdk.cpp
Asrc/USER-CGSDK/angle_sdk.h
Vsrc/{USER-CGSDK ← USER-CG-CMM}/lj_sdk_common.h
Asrc/USER-CGSDK/pair_lj_sdk.cpp
Asrc/USER-CGSDK/pair_lj_sdk.h
Asrc/USER-CGSDK/pair_lj_sdk_coul_long.cpp
Asrc/USER-CGSDK/pair_lj_sdk_coul_long.h
Vsrc/{USER-CGSDK ← USER-CG-CMM}/pair_lj_sdk_coul_msm.cpp
Asrc/USER-CGSDK/pair_lj_sdk_coul_msm.h
Msrc/USER-COLVARS/Install.sh
Msrc/USER-DPD/nbin_ssa.cpp
Msrc/USER-DPD/npair_half_bin_newton_ssa.cpp
Msrc/USER-DPD/pair_dpd_fdt.cpp
Msrc/USER-DPD/pair_dpd_fdt_energy.cpp
Msrc/USER-DPD/pair_exp6_rx.cpp
Msrc/USER-DRUDE/pair_lj_cut_thole_long.cpp
Msrc/USER-DRUDE/pair_thole.cpp
Msrc/USER-EFF/pair_eff_cut.cpp
Msrc/USER-FEP/pair_coul_cut_soft.cpp
Msrc/USER-FEP/pair_lj_cut_coul_cut_soft.cpp
Msrc/USER-FEP/pair_lj_cut_coul_long_soft.cpp
Msrc/USER-FEP/pair_lj_cut_soft.cpp
Msrc/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp
Msrc/USER-FEP/pair_morse_soft.cpp
Msrc/USER-H5MD/Install.sh
Msrc/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
Msrc/USER-MANIFOLD/fix_nve_manifold_rattle.h
Msrc/USER-MISC/Install.sh
Msrc/USER-MISC/compute_temp_rotate.cpp
Msrc/USER-MISC/compute_temp_rotate.h
Msrc/USER-MISC/fix_srp.cpp
Msrc/USER-MISC/improper_ring.cpp
Msrc/USER-MISC/pair_buck_mdf.cpp
Msrc/USER-MISC/pair_coul_diel.cpp
Msrc/USER-MISC/pair_edip.cpp
Asrc/USER-MISC/pair_edip_multi.cpp
Asrc/USER-MISC/pair_edip_multi.h
Msrc/USER-MISC/pair_gauss_cut.cpp
Msrc/USER-MISC/pair_kolmogorov_crespi_z.cpp
Msrc/USER-MISC/pair_lennard_mdf.cpp
Msrc/USER-MISC/pair_lj_mdf.cpp
Msrc/USER-MISC/pair_lj_sf.cpp
Msrc/USER-MISC/pair_lj_sf_dipole_sf.cpp
Msrc/USER-MISC/pair_meam_spline.cpp
Msrc/USER-MISC/pair_meam_spline.h
Msrc/USER-MISC/pair_momb.cpp
Msrc/USER-MISC/pair_morse_smooth_linear.cpp
Msrc/USER-MISC/pair_srp.cpp
Msrc/USER-MOLFILE/Install.sh
Msrc/USER-MOLFILE/README
Dsrc/USER-MOLFILE/molfile_plugin.h
Dsrc/USER-MOLFILE/vmdplugin.h
Dsrc/USER-NC-DUMP
Dsrc/USER-NC-DUMP/Install.sh
Dsrc/USER-NC-DUMP/README
Dsrc/USER-NC-DUMP/dump_nc.cpp
Dsrc/USER-NC-DUMP/dump_nc.h
Dsrc/USER-NC-DUMP/dump_nc_mpiio.cpp
Dsrc/USER-NC-DUMP/dump_nc_mpiio.h
A(dir)src/USER-NETCDF/
Asrc/USER-NETCDF/Install.sh
Asrc/USER-NETCDF/README
Asrc/USER-NETCDF/dump_netcdf.cpp
Asrc/USER-NETCDF/dump_netcdf.h
Asrc/USER-NETCDF/dump_netcdf_mpiio.cpp
Asrc/USER-NETCDF/dump_netcdf_mpiio.h
Msrc/USER-OMP/angle_sdk_omp.h
Msrc/USER-OMP/fix_nh_asphere_omp.cpp
Msrc/USER-OMP/fix_nh_omp.cpp
Msrc/USER-OMP/fix_nh_sphere_omp.cpp
Msrc/USER-OMP/fix_nvt_sllod_omp.cpp
Msrc/USER-OMP/improper_ring_omp.cpp
Msrc/USER-OMP/npair_full_bin_ghost_omp.cpp
Msrc/USER-OMP/npair_full_bin_omp.cpp
Msrc/USER-OMP/npair_full_multi_omp.cpp
Msrc/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp
Msrc/USER-OMP/npair_half_bin_newtoff_omp.cpp
Msrc/USER-OMP/npair_half_bin_newton_omp.cpp
Msrc/USER-OMP/npair_half_bin_newton_tri_omp.cpp
Msrc/USER-OMP/npair_half_multi_newtoff_omp.cpp
Msrc/USER-OMP/npair_half_multi_newton_omp.cpp
Msrc/USER-OMP/npair_half_multi_newton_tri_omp.cpp
Msrc/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp
Msrc/USER-OMP/npair_half_respa_bin_newton_omp.cpp
Msrc/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp
Msrc/USER-OMP/npair_half_size_bin_newtoff_omp.cpp
Msrc/USER-OMP/npair_half_size_bin_newton_omp.cpp
Msrc/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp
Msrc/USER-OMP/pair_airebo_omp.cpp
Msrc/USER-OMP/pair_lj_sdk_coul_long_omp.h
Msrc/USER-OMP/pair_lj_sdk_coul_msm_omp.h
Msrc/USER-OMP/pair_lj_sdk_omp.h
Msrc/USER-OMP/pair_meam_spline_omp.cpp
Msrc/USER-QMMM/Install.sh
Msrc/USER-QUIP/Install.sh
Msrc/USER-REAXC/compute_spec_atom.cpp
Msrc/USER-REAXC/fix_qeq_reax.cpp
Dsrc/USER-REAXC/fix_reax_c.cpp
Vsrc/USER-REAXC/{fix_reax_c.h → fix_reaxc.h}
Asrc/USER-REAXC/fix_reaxc.cpp
Vsrc/USER-REAXC/{fix_reaxc.h ← fix_reax_c.h}
Msrc/USER-REAXC/fix_reaxc_bonds.cpp
Msrc/USER-REAXC/fix_reaxc_species.cpp
Msrc/USER-REAXC/fix_reaxc_species.h
Dsrc/USER-REAXC/pair_reax_c.cpp
Vsrc/USER-REAXC/{pair_reax_c.h → pair_reaxc.h}
Asrc/USER-REAXC/pair_reaxc.cpp
Vsrc/USER-REAXC/{pair_reaxc.h ← pair_reax_c.h}
Msrc/USER-REAXC/reaxc_allocate.cpp
Msrc/USER-REAXC/reaxc_bond_orders.cpp
Msrc/USER-REAXC/reaxc_bonds.cpp
Msrc/USER-REAXC/reaxc_control.cpp
Msrc/USER-REAXC/reaxc_defs.h
Msrc/USER-REAXC/reaxc_ffield.cpp
Msrc/USER-REAXC/reaxc_forces.cpp
Msrc/USER-REAXC/reaxc_hydrogen_bonds.cpp
Msrc/USER-REAXC/reaxc_init_md.cpp
Msrc/USER-REAXC/reaxc_io_tools.cpp
Msrc/USER-REAXC/reaxc_list.cpp
Msrc/USER-REAXC/reaxc_lookup.cpp
Msrc/USER-REAXC/reaxc_multi_body.cpp
Msrc/USER-REAXC/reaxc_nonbonded.cpp
Msrc/USER-REAXC/reaxc_reset_tools.cpp
Msrc/USER-REAXC/reaxc_system_props.cpp
Msrc/USER-REAXC/reaxc_tool_box.cpp
Msrc/USER-REAXC/reaxc_torsion_angles.cpp
Msrc/USER-REAXC/reaxc_traj.cpp
Msrc/USER-REAXC/reaxc_types.h
Msrc/USER-REAXC/reaxc_valence_angles.cpp
Msrc/USER-REAXC/reaxc_vector.cpp
Msrc/USER-SMD/Install.sh
Msrc/USER-TALLY/compute_force_tally.cpp
Msrc/USER-TALLY/compute_heat_flux_tally.cpp
Msrc/USER-TALLY/compute_pe_mol_tally.cpp
Msrc/USER-TALLY/compute_pe_tally.cpp
Msrc/USER-TALLY/compute_stress_tally.cpp
Msrc/USER-VTK/Install.sh
Msrc/USER-VTK/README
Dsrc/USER-VTK/dump_custom_vtk.cpp
Dsrc/USER-VTK/dump_custom_vtk.h
Asrc/USER-VTK/dump_vtk.cpp
Asrc/USER-VTK/dump_vtk.h
Msrc/VORONOI/Install.sh
Msrc/bond.cpp
Msrc/bond.h
Msrc/compute.h
Msrc/compute_dipole_chunk.cpp
Msrc/compute_temp_com.cpp
Msrc/compute_temp_com.h
Msrc/compute_temp_deform.cpp
Msrc/compute_temp_deform.h
Msrc/compute_temp_partial.cpp
Msrc/compute_temp_partial.h
Msrc/compute_temp_profile.cpp
Msrc/compute_temp_profile.h
Msrc/compute_temp_ramp.cpp
Msrc/compute_temp_ramp.h
Msrc/compute_temp_region.cpp
Msrc/compute_temp_region.h
Msrc/compute_temp_sphere.cpp
Msrc/compute_temp_sphere.h
Msrc/domain.cpp
Msrc/domain.h
Msrc/dump_custom.cpp
Msrc/finish.cpp
Msrc/fix_adapt.cpp
Msrc/fix_adapt.h
Msrc/fix_ave_histo.cpp
Msrc/integrate.h
Msrc/lammps.cpp
Msrc/lammps.h
Msrc/min.cpp
Msrc/min.h
Msrc/nbin.cpp
Msrc/nbin.h
Msrc/nbin_standard.cpp
Msrc/neigh_request.cpp
Msrc/neighbor.cpp
Msrc/npair.cpp
Msrc/npair.h
Msrc/npair_full_bin.cpp
Msrc/npair_full_bin_atomonly.cpp
Msrc/npair_full_bin_ghost.cpp
Msrc/npair_full_multi.cpp
Msrc/npair_half_bin_atomonly_newton.cpp
Msrc/npair_half_bin_newtoff.cpp
Msrc/npair_half_bin_newtoff_ghost.cpp
Msrc/npair_half_bin_newton.cpp
Msrc/npair_half_bin_newton_tri.cpp
Msrc/npair_half_multi_newtoff.cpp
Msrc/npair_half_multi_newton.cpp
Msrc/npair_half_multi_newton_tri.cpp
Msrc/npair_half_respa_bin_newtoff.cpp
Msrc/npair_half_respa_bin_newton.cpp
Msrc/npair_half_respa_bin_newton_tri.cpp
Msrc/npair_half_size_bin_newtoff.cpp
Msrc/npair_half_size_bin_newton.cpp
Msrc/npair_half_size_bin_newton_tri.cpp
Msrc/output.cpp
Msrc/output.h
Msrc/pair.h
Msrc/pair_beck.cpp
Msrc/pair_born.cpp
Msrc/pair_born_coul_dsf.cpp
Msrc/pair_born_coul_wolf.cpp
Msrc/pair_buck.cpp
Msrc/pair_buck_coul_cut.cpp
Msrc/pair_coul_cut.cpp
Msrc/pair_coul_debye.cpp
Msrc/pair_dpd.cpp
Msrc/pair_dpd_tstat.cpp
Msrc/pair_gauss.cpp
Msrc/pair_hybrid.cpp
Msrc/pair_hybrid.h
Msrc/pair_lj96_cut.cpp
Msrc/pair_lj_cubic.cpp
Msrc/pair_lj_cut.cpp
Msrc/pair_lj_cut_coul_cut.cpp
Msrc/pair_lj_cut_coul_dsf.cpp
Msrc/pair_lj_expand.cpp
Msrc/pair_lj_gromacs.cpp
Msrc/pair_lj_smooth.cpp
Msrc/pair_lj_smooth_linear.cpp
Msrc/pair_mie_cut.cpp
Msrc/pair_morse.cpp
Msrc/pair_soft.cpp
Msrc/pair_yukawa.cpp
Msrc/pointers.h
Asrc/python.cpp
Asrc/python.h
Dsrc/python_wrapper.h
Msrc/respa.cpp
Msrc/respa.h
Msrc/thermo.cpp
Msrc/variable.cpp
Msrc/variable.h
Msrc/verlet.cpp
Msrc/verlet.h
Msrc/version.h
Msrc/write_restart.cpp
Mtools/msi2lmp/README
Mtools/msi2lmp/src/GetParameters.c
Mtools/msi2lmp/src/InitializeItems.c
Mtools/msi2lmp/src/WriteDataFile.c
Mtools/msi2lmp/src/msi2lmp.c
Mtools/msi2lmp/src/msi2lmp.h

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src/USER-SMD/Install.sh

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src/USER-VTK/Install.sh

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src/USER-VTK/dump_custom_vtk.cpp

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src/VORONOI/Install.sh

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src/npair_half_bin_atomonly_newton.cpp

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src/npair_half_bin_newtoff.cpp

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src/npair_half_bin_newtoff_ghost.cpp

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src/npair_half_bin_newton.cpp

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src/npair_half_bin_newton_tri.cpp

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src/npair_half_multi_newtoff.cpp

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src/npair_half_multi_newton.cpp

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src/npair_half_multi_newton_tri.cpp

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src/npair_half_respa_bin_newtoff.cpp

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src/npair_half_respa_bin_newton.cpp

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src/npair_half_respa_bin_newton_tri.cpp

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src/npair_half_size_bin_newtoff.cpp

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src/npair_half_size_bin_newton.cpp

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src/npair_half_size_bin_newton_tri.cpp

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src/output.cpp

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src/output.h

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src/pair.h

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src/pair_dpd_tstat.cpp

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src/pair_lj_cut_coul_dsf.cpp

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src/pair_lj_gromacs.cpp

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src/pair_mie_cut.cpp

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tools/msi2lmp/README

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tools/msi2lmp/src/GetParameters.c

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tools/msi2lmp/src/InitializeItems.c

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tools/msi2lmp/src/WriteDataFile.c

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tools/msi2lmp/src/msi2lmp.c

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tools/msi2lmp/src/msi2lmp.h

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