rename USER-REAXC to REAXFF
This commit is contained in:
Axel Kohlmeyer
2
.github/CODEOWNERS
vendored
2
.github/CODEOWNERS
vendored
@ -43,7 +43,7 @@ src/USER-PHONON/* @lingtikong
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src/USER-PTM/* @pmla
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src/OPENMP/* @akohlmey
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src/USER-QMMM/* @akohlmey
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src/USER-REAXC/* @hasanmetin
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src/REAXFF/* @hasanmetin
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src/USER-REACTION/* @jrgissing
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src/USER-SCAFACOS/* @rhalver
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src/USER-TALLY/* @akohlmey
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@ -24,7 +24,7 @@ velocity all create 300.0 9999
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pair_style reax/c NULL
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pair_coeff * * ffield.reax C H O N
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WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315)
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WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxc_ffield.cpp:315)
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timestep 0.1
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fix 1 all nve
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@ -24,7 +24,7 @@ velocity all create 300.0 9999
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pair_style reax/c NULL
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pair_coeff * * ffield.reax C H O N
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WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315)
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WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxc_ffield.cpp:315)
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timestep 0.1
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fix 1 all nve
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@ -145,7 +145,7 @@ set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE
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USER-COLVARS USER-DIELECTRIC USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP
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USER-H5MD ML-HDNNP LATBOLTZ USER-MANIFOLD USER-MDI MEAM USER-MESONT USER-MGPT
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USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB
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ML-RANN USER-REACTION USER-REAXC USER-SCAFACOS USER-SDPD MACHDYN USER-SMTBQ USER-SPH
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ML-RANN USER-REACTION REAXFF USER-SCAFACOS USER-SDPD MACHDYN USER-SMTBQ USER-SPH
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USER-TALLY USER-UEF USER-VTK ML-QUIP USER-QMMM USER-YAFF ML-PACE USER-BROWNIAN)
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set(SUFFIX_PACKAGES CORESHELL GPU KOKKOS OPT USER-INTEL OPENMP)
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@ -24,7 +24,7 @@
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list(APPEND OPENMP_SOURCES ${OPENMP_SOURCES_DIR}/fix_rigid_nh_omp.cpp)
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endif()
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if(PKG_USER-REAXC)
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if(PKG_REAXFF)
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list(APPEND OPENMP_SOURCES ${OPENMP_SOURCES_DIR}/reaxc_bond_orders_omp.cpp
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${OPENMP_SOURCES_DIR}/reaxc_hydrogen_bonds_omp.cpp
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${OPENMP_SOURCES_DIR}/reaxc_nonbonded_omp.cpp
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@ -10,7 +10,7 @@ set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU
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ML-HDNNP USER-INTEL LATBOLTZ USER-MANIFOLD USER-MDI MEAM USER-MESODPD
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USER-MESONT USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF OPENMP
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ML-PACE USER-PHONON USER-PLUMED USER-PTM USER-QMMM USER-QTB ML-QUIP ML-RANN
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USER-REACTION USER-REAXC USER-SCAFACOS USER-SDPD MACHDYN USER-SMTBQ USER-SPH
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USER-REACTION REAXFF USER-SCAFACOS USER-SDPD MACHDYN USER-SMTBQ USER-SPH
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USER-TALLY USER-UEF USER-VTK USER-YAFF USER-DIELECTRIC)
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foreach(PKG ${ALL_PACKAGES})
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@ -12,7 +12,7 @@ set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU
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ML-HDNNP USER-INTEL LATBOLTZ USER-MANIFOLD USER-MDI MEAM USER-MESODPD
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USER-MESONT USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF OPENMP
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ML-PACE USER-PHONON USER-PLUMED USER-PTM USER-QMMM USER-QTB ML-QUIP ML-RANN
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USER-REACTION USER-REAXC USER-SCAFACOS USER-SDPD MACHDYN USER-SMTBQ USER-SPH
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USER-REACTION REAXFF USER-SCAFACOS USER-SDPD MACHDYN USER-SMTBQ USER-SPH
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USER-TALLY USER-UEF USER-VTK USER-YAFF USER-DIELECTRIC)
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foreach(PKG ${ALL_PACKAGES})
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@ -5,7 +5,7 @@ set(WIN_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU
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USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP
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ML-HDNNP USER-INTEL USER-MANIFOLD USER-MDI MEAM USER-MESODPD
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USER-MESONT USER-MISC USER-MGPT USER-MOFFF USER-MOLFILE OPENMP
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USER-PHONON USER-PTM USER-QTB USER-REACTION USER-REAXC
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USER-PHONON USER-PTM USER-QTB USER-REACTION REAXFF
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USER-SDPD MACHDYN USER-SMTBQ USER-SPH USER-TALLY USER-UEF
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USER-YAFF USER-DIELECTRIC)
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@ -8,7 +8,7 @@ set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE
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USER-BROWNIAN USER-BOCS CG-DNA CG-SDK USER-COLVARS
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USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP MEAM
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USER-MESODPD USER-MISC USER-MOFFF OPENMP USER-PHONON USER-REACTION
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USER-REAXC USER-SDPD USER-SPH MACHDYN USER-UEF USER-YAFF USER-DIELECTRIC)
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REAXFF USER-SDPD USER-SPH MACHDYN USER-UEF USER-YAFF USER-DIELECTRIC)
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foreach(PKG ${ALL_PACKAGES})
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set(PKG_${PKG} ON CACHE BOOL "" FORCE)
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@ -122,7 +122,7 @@ recorded compilation commands information when typing `make iwyu`.
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A lot of code predates the application of the rules in this document
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and the rules themselves are a moving target. So there are going to be
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significant chunks of code that do not fully comply. This applies
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for example to the USER-REAXC, or the USER-ATC package. The LAMMPS
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for example to the REAXFF, or the USER-ATC package. The LAMMPS
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developers are dedicated to make an effort to improve the compliance
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and welcome volunteers wanting to help with the process.
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@ -36,7 +36,7 @@ REAX package
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------------
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The REAX package has been removed since it was superseded by the
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:ref:`USER-REAXC package <PKG-USER-REAXC>`. The USER-REAXC
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:ref:`REAXFF package <PKG-REAXFF>`. The REAXFF
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package has been tested to yield equivalent results to the REAX package,
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offers better performance, supports OpenMP multi-threading via OPENMP,
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and GPU and threading parallelization through KOKKOS. The new pair styles
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@ -29,7 +29,7 @@ The following folks deserve special recognition. Many of the packages
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they have written are unique for an MD code and LAMMPS would not be as
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general-purpose as it is without their expertise and efforts.
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* Metin Aktulga (MSU), USER-REAXC package for C version of ReaxFF
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* Metin Aktulga (MSU), REAXFF package for C version of ReaxFF
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* Mike Brown (Intel), GPU and USER-INTEL packages
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* Colin Denniston (U Western Ontario), LATBOLTZ package
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* Georg Ganzenmuller (EMI), MACHDYN and USER-SPH packages
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@ -103,7 +103,7 @@ page gives those details.
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* :ref:`ML-QUIP <PKG-ML-QUIP>`
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* :ref:`ML-RANN <PKG-ML-RANN>`
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* :ref:`USER-REACTION <PKG-USER-REACTION>`
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* :ref:`USER-REAXC <PKG-USER-REAXC>`
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* :ref:`REAXFF <PKG-REAXFF>`
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* :ref:`USER-SCAFACOS <PKG-USER-SCAFACOS>`
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* :ref:`USER-SDPD <PKG-USER-SDPD>`
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* :ref:`MACHDYN <PKG-MACHDYN>`
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@ -2358,15 +2358,15 @@ molecules, and chiral-sensitive reactions.
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----------
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.. _PKG-USER-REAXC:
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.. _PKG-REAXFF:
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USER-REAXC package
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REAXFF package
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------------------
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**Contents:**
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A pair style which implements the ReaxFF potential in C/C++. ReaxFF
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is a universal reactive force field. See the src/USER-REAXC/README file
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is a universal reactive force field. See the src/REAXFF/README file
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for more info on differences between the two packages. Also two fixes
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for monitoring molecules as bonds are created and destroyed.
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@ -2374,8 +2374,8 @@ for monitoring molecules as bonds are created and destroyed.
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**Supporting info:**
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* src/USER-REAXC: filenames -> commands
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* src/USER-REAXC/README
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* src/REAXFF: filenames -> commands
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* src/REAXFF/README
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* :doc:`pair_style reax/c <pair_reaxc>`
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* :doc:`fix reax/c/bonds <fix_reaxc_bonds>`
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* :doc:`fix reax/c/species <fix_reaxc_species>`
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@ -107,7 +107,7 @@ package:
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+------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+
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| :ref:`USER-REACTION <PKG-USER-REACTION>` | chemical reactions in classical MD | :doc:`fix bond/react <fix_bond_react>` | USER/reaction | no |
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+------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+
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| :ref:`USER-REAXC <PKG-USER-REAXC>` | ReaxFF potential (C/C++) | :doc:`pair_style reaxc <pair_reaxc>` | reax | no |
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| :ref:`REAXFF <PKG-REAXFF>` | ReaxFF potential (C/C++) | :doc:`pair_style reaxc <pair_reaxc>` | reax | no |
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+------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+
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| :ref:`USER-SCAFACOS <PKG-USER-SCAFACOS>` | wrapper on ScaFaCoS solver | :doc:`kspace_style scafacos <kspace_style>` | USER/scafacos | ext |
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+------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+
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@ -97,7 +97,7 @@ This fix is invoked during :doc:`energy minimization <minimize>`.
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Restrictions
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""""""""""""
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This fix is part of the USER-REAXC package. It is only enabled if
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This fix is part of the REAXFF package. It is only enabled if
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LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
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This fix does not correctly handle interactions
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@ -77,7 +77,7 @@ Restrictions
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""""""""""""
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The fix reax/c/bonds command requires that the :doc:`pair_style reax/c <pair_reaxc>` is invoked. This fix is part of the
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USER-REAXC package. It is only enabled if LAMMPS was built with that
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REAXFF package. It is only enabled if LAMMPS was built with that
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package. See the :doc:`Build package <Build_package>` doc page for more
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info.
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@ -146,7 +146,7 @@ Restrictions
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""""""""""""
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The "fix reax/c/species" currently only works with :doc:`pair_style reax/c <pair_reaxc>` and it requires that the :doc:`pair_style reax/c <pair_reaxc>` be invoked. This fix is part of the
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USER-REAXC package. It is only enabled if LAMMPS was built with that
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REAXFF package. It is only enabled if LAMMPS was built with that
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package. See the :doc:`Build package <Build_package>` doc page for more
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info.
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@ -332,7 +332,7 @@ This pair style can only be used via the *pair* keyword of the
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Restrictions
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""""""""""""
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This pair style is part of the USER-REAXC package. It is only enabled
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This pair style is part of the REAXFF package. It is only enabled
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if LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
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The ReaxFF potential files provided with LAMMPS in the potentials
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@ -145,7 +145,7 @@ if (test $1 = "USER-MISC") then
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depend USER-INTEL
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fi
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if (test $1 = "USER-REAXC") then
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if (test $1 = "REAXFF") then
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depend KOKKOS
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depend OPENMP
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fi
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@ -57,7 +57,7 @@ PACKUSER = user-adios user-atc user-awpmd user-brownian user-bocs cg-dna \
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user-mdi meam user-mesodpd user-mesont user-mgpt user-misc \
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user-mofff user-molfile user-netcdf openmp user-phonon \
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ml-pace user-plumed user-ptm user-qmmm user-qtb ml-quip \
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ml-rann user-reaction user-reaxc user-scafacos machdyn user-smtbq \
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ml-rann user-reaction reaxff user-scafacos machdyn user-smtbq \
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user-sdpd user-sph user-tally user-uef user-vtk user-yaff
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PACKLIB = compress gpu kim kokkos latte message mpiio mscg poems python voronoi \
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@ -4,7 +4,7 @@ represent the contributions of chemical bonding to the potential
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energy. It was originally developed by Adri van Duin and the Goddard
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group at CalTech.
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The USER-REAXC version of ReaxFF (pair_style reax/c), implemented in
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The REAXFF version of ReaxFF (pair_style reax/c), implemented in
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C, should give identical or very similar results to pair_style reax,
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which is a ReaxFF implementation on top of a Fortran library, a
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version of which library was originally authored by Adri van Duin.
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