Merge branch 'master' into collected_small_fixes

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Axel Kohlmeyer 2020-03-09 10:53:42 -04:00
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57 changed files with 41 additions and 39 deletions

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@ -131,7 +131,7 @@ set(LAMMPS_API_DEFINES)
set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE
GRANULAR KSPACE LATTE MANYBODY MC MESSAGE MISC MOLECULE PERI POEMS QEQ GRANULAR KSPACE LATTE MANYBODY MC MESSAGE MISC MOLECULE PERI POEMS QEQ
REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI
USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESODPD USER-CGSDK USER-COLVARS
USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB
USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE
USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REACTION USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REACTION

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@ -95,7 +95,7 @@ OPT.
* :doc:`eam/fs (gikot) <pair_eam>` * :doc:`eam/fs (gikot) <pair_eam>`
* :doc:`edip (o) <pair_edip>` * :doc:`edip (o) <pair_edip>`
* :doc:`edip/multi <pair_edip>` * :doc:`edip/multi <pair_edip>`
* :doc:`edpd <pair_meso>` * :doc:`edpd <pair_mesodpd>`
* :doc:`eff/cut <pair_eff>` * :doc:`eff/cut <pair_eff>`
* :doc:`eim (o) <pair_eim>` * :doc:`eim (o) <pair_eim>`
* :doc:`exp6/rx (k) <pair_exp6_rx>` * :doc:`exp6/rx (k) <pair_exp6_rx>`
@ -171,8 +171,8 @@ OPT.
* :doc:`lubricate/poly (o) <pair_lubricate>` * :doc:`lubricate/poly (o) <pair_lubricate>`
* :doc:`lubricateU <pair_lubricateU>` * :doc:`lubricateU <pair_lubricateU>`
* :doc:`lubricateU/poly <pair_lubricateU>` * :doc:`lubricateU/poly <pair_lubricateU>`
* :doc:`mdpd <pair_meso>` * :doc:`mdpd <pair_mesodpd>`
* :doc:`mdpd/rhosum <pair_meso>` * :doc:`mdpd/rhosum <pair_mesodpd>`
* :doc:`meam/c <pair_meamc>` * :doc:`meam/c <pair_meamc>`
* :doc:`meam/spline (o) <pair_meam_spline>` * :doc:`meam/spline (o) <pair_meam_spline>`
* :doc:`meam/sw/spline <pair_meam_sw_spline>` * :doc:`meam/sw/spline <pair_meam_sw_spline>`
@ -242,7 +242,7 @@ OPT.
* :doc:`sw (giko) <pair_sw>` * :doc:`sw (giko) <pair_sw>`
* :doc:`table (gko) <pair_table>` * :doc:`table (gko) <pair_table>`
* :doc:`table/rx (k) <pair_table_rx>` * :doc:`table/rx (k) <pair_table_rx>`
* :doc:`tdpd <pair_meso>` * :doc:`tdpd <pair_mesodpd>`
* :doc:`tersoff (giko) <pair_tersoff>` * :doc:`tersoff (giko) <pair_tersoff>`
* :doc:`tersoff/mod (gko) <pair_tersoff_mod>` * :doc:`tersoff/mod (gko) <pair_tersoff_mod>`
* :doc:`tersoff/mod/c (o) <pair_tersoff_mod>` * :doc:`tersoff/mod/c (o) <pair_tersoff_mod>`

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@ -81,7 +81,7 @@ page gives those details.
* :ref:`USER-LB <PKG-USER-LB>` * :ref:`USER-LB <PKG-USER-LB>`
* :ref:`USER-MANIFOLD <PKG-USER-MANIFOLD>` * :ref:`USER-MANIFOLD <PKG-USER-MANIFOLD>`
* :ref:`USER-MEAMC <PKG-USER-MEAMC>` * :ref:`USER-MEAMC <PKG-USER-MEAMC>`
* :ref:`USER-MESO <PKG-USER-MESO>` * :ref:`USER-MESODPD <PKG-USER-MESODPD>`
* :ref:`USER-MGPT <PKG-USER-MGPT>` * :ref:`USER-MGPT <PKG-USER-MGPT>`
* :ref:`USER-MISC <PKG-USER-MISC>` * :ref:`USER-MISC <PKG-USER-MISC>`
* :ref:`USER-MOFFF <PKG-USER-MOFFF>` * :ref:`USER-MOFFF <PKG-USER-MOFFF>`
@ -1793,10 +1793,10 @@ Sandia.
---------- ----------
.. _PKG-USER-MESO: .. _PKG-USER-MESODPD:
USER-MESO package USER-MESODPD package
----------------- --------------------
**Contents:** **Contents:**
@ -1812,14 +1812,14 @@ algorithm.
**Supporting info:** **Supporting info:**
* src/USER-MESO: filenames -> commands * src/USER-MESODPD: filenames -> commands
* src/USER-MESO/README * src/USER-MESODPD/README
* :doc:`atom_style edpd <atom_style>` * :doc:`atom_style edpd <atom_style>`
* :doc:`pair_style edpd <pair_meso>` * :doc:`pair_style edpd <pair_mesodpd>`
* :doc:`pair_style mdpd <pair_meso>` * :doc:`pair_style mdpd <pair_mesodpd>`
* :doc:`pair_style tdpd <pair_meso>` * :doc:`pair_style tdpd <pair_mesodpd>`
* :doc:`fix mvv/dpd <fix_mvv_dpd>` * :doc:`fix mvv/dpd <fix_mvv_dpd>`
* examples/USER/meso * examples/USER/mesodpd
* http://lammps.sandia.gov/movies.html#mesodpd * http://lammps.sandia.gov/movies.html#mesodpd

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@ -65,7 +65,7 @@ package:
+------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+-----------------------------------------------------+---------+ +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+-----------------------------------------------------+---------+
| :ref:`USER-MEAMC <PKG-USER-MEAMC>` | modified EAM potential (C++) | :doc:`pair_style meam/c <pair_meamc>` | meamc | no | | :ref:`USER-MEAMC <PKG-USER-MEAMC>` | modified EAM potential (C++) | :doc:`pair_style meam/c <pair_meamc>` | meamc | no |
+------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+-----------------------------------------------------+---------+ +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+-----------------------------------------------------+---------+
| :ref:`USER-MESO <PKG-USER-MESO>` | mesoscale DPD models | :doc:`pair_style edpd <pair_meso>` | USER/meso | no | | :ref:`USER-MESODPD <PKG-USER-MESODPD>` | mesoscale DPD models | :doc:`pair_style edpd <pair_mesodpd>` | USER/mesodpd | no |
+------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+-----------------------------------------------------+---------+ +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+-----------------------------------------------------+---------+
| :ref:`USER-MGPT <PKG-USER-MGPT>` | fast MGPT multi-ion potentials | :doc:`pair_style mgpt <pair_mgpt>` | USER/mgpt | no | | :ref:`USER-MGPT <PKG-USER-MGPT>` | fast MGPT multi-ion potentials | :doc:`pair_style mgpt <pair_mgpt>` | USER/mgpt | no |
+------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+-----------------------------------------------------+---------+ +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+-----------------------------------------------------+---------+

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@ -338,7 +338,7 @@ The *electron* style is part of the USER-EFF package for :doc:`electronic force
The *dpd* style is part of the USER-DPD package for dissipative The *dpd* style is part of the USER-DPD package for dissipative
particle dynamics (DPD). particle dynamics (DPD).
The *edpd*\ , *mdpd*\ , and *tdpd* styles are part of the USER-MESO package The *edpd*\ , *mdpd*\ , and *tdpd* styles are part of the USER-MESODPD package
for energy-conserving dissipative particle dynamics (eDPD), many-body for energy-conserving dissipative particle dynamics (eDPD), many-body
dissipative particle dynamics (mDPD), and transport dissipative particle dissipative particle dynamics (mDPD), and transport dissipative particle
dynamics (tDPD), respectively. dynamics (tDPD), respectively.

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@ -46,13 +46,13 @@ Restrictions
"""""""""""" """"""""""""
This compute is part of the USER-MESO package. It is only enabled if This compute is part of the USER-MESODPD package. It is only enabled if
LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info. LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
Related commands Related commands
"""""""""""""""" """"""""""""""""
:doc:`pair_style edpd <pair_meso>` :doc:`pair_style edpd <pair_mesodpd>`
**Default:** none **Default:** none

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@ -48,13 +48,13 @@ Restrictions
"""""""""""" """"""""""""
This compute is part of the USER-MESO package. It is only enabled if This compute is part of the USER-MESODPD package. It is only enabled if
LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info. LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
Related commands Related commands
"""""""""""""""" """"""""""""""""
:doc:`pair_style tdpd <pair_meso>` :doc:`pair_style tdpd <pair_mesodpd>`
**Default:** none **Default:** none

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@ -82,16 +82,16 @@ Restrictions
"""""""""""" """"""""""""
This fix is part of the USER-MESO package. It is only enabled if This fix is part of the USER-MESODPD package. It is only enabled if
LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info. LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
Fix *edpd/source* must be used with the :doc:`pair_style edpd <pair_meso>` command. Fix *tdpd/source* must be used with the Fix *edpd/source* must be used with the :doc:`pair_style edpd <pair_mesodpd>` command. Fix *tdpd/source* must be used with the
:doc:`pair_style tdpd <pair_meso>` command. :doc:`pair_style tdpd <pair_mesodpd>` command.
Related commands Related commands
"""""""""""""""" """"""""""""""""
:doc:`pair_style edpd <pair_meso>`, :doc:`pair_style tdpd <pair_meso>`, :doc:`pair_style edpd <pair_mesodpd>`, :doc:`pair_style tdpd <pair_mesodpd>`,
:doc:`compute edpd/temp/atom <compute_edpd_temp_atom>`, :doc:`compute tdpd/cc/atom <compute_tdpd_cc_atom>` :doc:`compute edpd/temp/atom <compute_edpd_temp_atom>`, :doc:`compute tdpd/cc/atom <compute_tdpd_cc_atom>`
**Default:** none **Default:** none

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@ -66,15 +66,15 @@ standard velocity-Verlet (VV) scheme. For more details, see
:ref:`Groot <Groot2>`. :ref:`Groot <Groot2>`.
Fix *mvv/dpd* updates the position and velocity of each atom. It can Fix *mvv/dpd* updates the position and velocity of each atom. It can
be used with the :doc:`pair_style mdpd <pair_meso>` command or other be used with the :doc:`pair_style mdpd <pair_mesodpd>` command or other
pair styles such as :doc:`pair dpd <pair_dpd>`. pair styles such as :doc:`pair dpd <pair_dpd>`.
Fix *mvv/edpd* updates the per-atom temperature, in addition to Fix *mvv/edpd* updates the per-atom temperature, in addition to
position and velocity, and must be used with the :doc:`pair_style edpd <pair_meso>` command. position and velocity, and must be used with the :doc:`pair_style edpd <pair_mesodpd>` command.
Fix *mvv/tdpd* updates the per-atom chemical concentration, in Fix *mvv/tdpd* updates the per-atom chemical concentration, in
addition to position and velocity, and must be used with the addition to position and velocity, and must be used with the
:doc:`pair_style tdpd <pair_meso>` command. :doc:`pair_style tdpd <pair_mesodpd>` command.
---------- ----------
@ -92,14 +92,14 @@ Restrictions
"""""""""""" """"""""""""
This fix is part of the USER-MESO package. It is only enabled if This fix is part of the USER-MESODPD package. It is only enabled if
LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info. LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
Related commands Related commands
"""""""""""""""" """"""""""""""""
:doc:`pair_style mdpd <pair_meso>`, :doc:`pair_style edpd <pair_meso>`, :doc:`pair_style mdpd <pair_mesodpd>`, :doc:`pair_style edpd <pair_mesodpd>`,
:doc:`pair_style tdpd <pair_meso>` :doc:`pair_style tdpd <pair_mesodpd>`
Default Default
""""""" """""""

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@ -297,7 +297,7 @@ Restrictions
"""""""""""" """"""""""""
The pair styles *edpd*\ , *mdpd*\ , *mdpd/rhosum* and *tdpd* are part of The pair styles *edpd*\ , *mdpd*\ , *mdpd/rhosum* and *tdpd* are part of
the USER-MESO package. It is only enabled if LAMMPS was built with the USER-MESODPD package. It is only enabled if LAMMPS was built with
that package. See the :doc:`Build package <Build_package>` doc page for that package. See the :doc:`Build package <Build_package>` doc page for
more info. more info.

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@ -162,7 +162,7 @@ accelerated styles exist.
* :doc:`eam/fs <pair_eam>` - Finnis-Sinclair EAM * :doc:`eam/fs <pair_eam>` - Finnis-Sinclair EAM
* :doc:`edip <pair_edip>` - three-body EDIP potential * :doc:`edip <pair_edip>` - three-body EDIP potential
* :doc:`edip/multi <pair_edip>` - multi-element EDIP potential * :doc:`edip/multi <pair_edip>` - multi-element EDIP potential
* :doc:`edpd <pair_meso>` - eDPD particle interactions * :doc:`edpd <pair_mesodpd>` - eDPD particle interactions
* :doc:`eff/cut <pair_eff>` - electron force field with a cutoff * :doc:`eff/cut <pair_eff>` - electron force field with a cutoff
* :doc:`eim <pair_eim>` - embedded ion method (EIM) * :doc:`eim <pair_eim>` - embedded ion method (EIM)
* :doc:`exp6/rx <pair_exp6_rx>` - reactive DPD potential * :doc:`exp6/rx <pair_exp6_rx>` - reactive DPD potential
@ -239,8 +239,8 @@ accelerated styles exist.
* :doc:`lubricate/poly <pair_lubricate>` - hydrodynamic lubrication forces with polydispersity * :doc:`lubricate/poly <pair_lubricate>` - hydrodynamic lubrication forces with polydispersity
* :doc:`lubricateU <pair_lubricateU>` - hydrodynamic lubrication forces for Fast Lubrication Dynamics * :doc:`lubricateU <pair_lubricateU>` - hydrodynamic lubrication forces for Fast Lubrication Dynamics
* :doc:`lubricateU/poly <pair_lubricateU>` - hydrodynamic lubrication forces for Fast Lubrication with polydispersity * :doc:`lubricateU/poly <pair_lubricateU>` - hydrodynamic lubrication forces for Fast Lubrication with polydispersity
* :doc:`mdpd <pair_meso>` - mDPD particle interactions * :doc:`mdpd <pair_mesodpd>` - mDPD particle interactions
* :doc:`mdpd/rhosum <pair_meso>` - mDPD particle interactions for mass density * :doc:`mdpd/rhosum <pair_mesodpd>` - mDPD particle interactions for mass density
* :doc:`meam/c <pair_meamc>` - modified embedded atom method (MEAM) in C * :doc:`meam/c <pair_meamc>` - modified embedded atom method (MEAM) in C
* :doc:`meam/spline <pair_meam_spline>` - splined version of MEAM * :doc:`meam/spline <pair_meam_spline>` - splined version of MEAM
* :doc:`meam/sw/spline <pair_meam_sw_spline>` - splined version of MEAM with a Stillinger-Weber term * :doc:`meam/sw/spline <pair_meam_sw_spline>` - splined version of MEAM with a Stillinger-Weber term
@ -309,7 +309,7 @@ accelerated styles exist.
* :doc:`sw <pair_sw>` - Stillinger-Weber 3-body potential * :doc:`sw <pair_sw>` - Stillinger-Weber 3-body potential
* :doc:`table <pair_table>` - tabulated pair potential * :doc:`table <pair_table>` - tabulated pair potential
* :doc:`table/rx <pair_table_rx>` - * :doc:`table/rx <pair_table_rx>` -
* :doc:`tdpd <pair_meso>` - tDPD particle interactions * :doc:`tdpd <pair_mesodpd>` - tDPD particle interactions
* :doc:`tersoff <pair_tersoff>` - Tersoff 3-body potential * :doc:`tersoff <pair_tersoff>` - Tersoff 3-body potential
* :doc:`tersoff/mod <pair_tersoff_mod>` - modified Tersoff 3-body potential * :doc:`tersoff/mod <pair_tersoff_mod>` - modified Tersoff 3-body potential
* :doc:`tersoff/mod/c <pair_tersoff_mod>` - * :doc:`tersoff/mod/c <pair_tersoff_mod>` -

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@ -462,13 +462,13 @@ value >= 0.0, the internal temperature is set to that value. If it is
temperature is set to that value. temperature is set to that value.
Keywords *edpd/temp* and *edpd/cv* set the temperature and volumetric Keywords *edpd/temp* and *edpd/cv* set the temperature and volumetric
heat capacity of an eDPD particle as defined by the USER-MESO package. heat capacity of an eDPD particle as defined by the USER-MESODPD package.
Currently, only :doc:`atom_style edpd <atom_style>` defines particles Currently, only :doc:`atom_style edpd <atom_style>` defines particles
with these attributes. The values for the temperature and heat with these attributes. The values for the temperature and heat
capacity must be positive. capacity must be positive.
Keyword *cc* sets the chemical concentration of a tDPD particle for a Keyword *cc* sets the chemical concentration of a tDPD particle for a
specified species as defined by the USER-MESO package. Currently, only specified species as defined by the USER-MESODPD package. Currently, only
:doc:`atom_style tdpd <atom_style>` defines particles with this :doc:`atom_style tdpd <atom_style>` defines particles with this
attribute. An integer for "index" selects a chemical species (1 to attribute. An integer for "index" selects a chemical species (1 to
Nspecies) where Nspecies is set by the atom\_style command. The value Nspecies) where Nspecies is set by the atom\_style command. The value

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@ -1705,6 +1705,8 @@ Merz
meshless meshless
meso meso
mesocnt mesocnt
MESODPD
mesodpd
mesoparticle mesoparticle
mesoscale mesoscale
mesoscopic mesoscopic

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@ -60,7 +60,7 @@ PACKAGE = asphere body class2 colloid compress coreshell dipole gpu \
PACKUSER = user-adios user-atc user-awpmd user-bocs user-cgdna user-cgsdk user-colvars \ PACKUSER = user-adios user-atc user-awpmd user-bocs user-cgdna user-cgsdk user-colvars \
user-diffraction user-dpd user-drude user-eff user-fep user-h5md \ user-diffraction user-dpd user-drude user-eff user-fep user-h5md \
user-intel user-lb user-manifold user-meamc user-meso \ user-intel user-lb user-manifold user-meamc user-mesodpd \
user-mgpt user-misc user-mofff user-molfile \ user-mgpt user-misc user-mofff user-molfile \
user-netcdf user-omp user-phonon user-plumed user-ptm user-qmmm \ user-netcdf user-omp user-phonon user-plumed user-ptm user-qmmm \
user-qtb user-quip user-reaction user-reaxc user-scafacos user-smd user-smtbq \ user-qtb user-quip user-reaction user-reaxc user-scafacos user-smd user-smtbq \