loads of spelling fixes
This commit is contained in:
@ -10,7 +10,7 @@ A 2d simulation box must be periodic in z as set by the :doc:`boundary
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If using the :doc:`create_box <create_box>` command, you must define a
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If using the :doc:`create_box <create_box>` command, you must define a
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simulation box which straddles z = 0.0 in the z dimension since all
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simulation box which straddles z = 0.0 in the z dimension since all
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the atoms will have a z coordinate of zero. Typicaily the width of
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the atoms will have a z coordinate of zero. Typically the width of
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box in the z dimension should be narrow, e.g. -0.5 to 0.5, but that is
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box in the z dimension should be narrow, e.g. -0.5 to 0.5, but that is
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not required. Example are:
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not required. Example are:
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@ -122,7 +122,7 @@ General triclinic simulation boxes in LAMMPS
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LAMMPS allows specification of general triclinic simulation boxes with
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LAMMPS allows specification of general triclinic simulation boxes with
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their atoms as a convenience for users who may be converting data from
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their atoms as a convenience for users who may be converting data from
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solid-state crystallograhic representations or from DFT codes for
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solid-state crystallographic representations or from DFT codes for
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input to LAMMPS. Likewise it allows output of dump files, data files,
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input to LAMMPS. Likewise it allows output of dump files, data files,
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and thermodynamic data (e.g. pressure tensor) in a general triclinic
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and thermodynamic data (e.g. pressure tensor) in a general triclinic
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format.
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format.
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@ -160,7 +160,7 @@ This means 4 things which are important to understand:
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* If commands such as :doc:`write_data <write_data>` or :doc:`dump
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* If commands such as :doc:`write_data <write_data>` or :doc:`dump
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custom <dump>` are used to output general triclinic information, it
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custom <dump>` are used to output general triclinic information, it
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is effectively the inverse of the operation described in the
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is effectively the inverse of the operation described in the
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preceeding bullet.
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preceding bullet.
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* Other LAMMPS commands such as :doc:`region <region>` or
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* Other LAMMPS commands such as :doc:`region <region>` or
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:doc:`velocity <velocity>` or :doc:`set <set>`, operate on a
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:doc:`velocity <velocity>` or :doc:`set <set>`, operate on a
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restricted triclinic system even if a general triclinic system was
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restricted triclinic system even if a general triclinic system was
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@ -174,13 +174,13 @@ This is the list of commands which have general triclinic options:
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* :doc:`read_data <read_data>` - read a data file for a general triclinic system
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* :doc:`read_data <read_data>` - read a data file for a general triclinic system
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* :doc:`write_data <write_data>` - write a data file for a general triclinic system
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* :doc:`write_data <write_data>` - write a data file for a general triclinic system
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* :doc:`dump atom, dump custom <dump>` - output dump snapshots in general triclinic format
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* :doc:`dump atom, dump custom <dump>` - output dump snapshots in general triclinic format
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* :doc:`dump_modify <dump_modify>` - toggle a dump file between restrictied and general triclinic format
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* :doc:`dump_modify <dump_modify>` - toggle a dump file between restricted and general triclinic format
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* :doc:`thermo_style <thermo_style>` - output the pressure tensor in
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* :doc:`thermo_style <thermo_style>` - output the pressure tensor in
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general triclinic format
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general triclinic format
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* :doc:`thermo_modify <thermo_modify>` - toggle thermo-style output
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* :doc:`thermo_modify <thermo_modify>` - toggle thermo-style output
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between restricted and general triclinic format
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between restricted and general triclinic format
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* :doc:`read_restart <read_restart>` - read a restart file for a general tricliinc system
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* :doc:`read_restart <read_restart>` - read a restart file for a general triclinic system
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* :doc:`write_restart <read_restart>` - write a restart file for a general tricliinc system
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* :doc:`write_restart <read_restart>` - write a restart file for a general triclinic system
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----------
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----------
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@ -216,9 +216,8 @@ For consistency, the same rotation applied to the triclinic box edge
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vectors can also be applied to atom positions, velocities, and other
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vectors can also be applied to atom positions, velocities, and other
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vector quantities. This can be conveniently achieved by first
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vector quantities. This can be conveniently achieved by first
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converting to fractional coordinates in the general triclinic
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converting to fractional coordinates in the general triclinic
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coordinates and then converting to coordinates in the resetricted
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coordinates and then converting to coordinates in the restricted
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triclinic basis. The transformation is given by the following
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triclinic basis. The transformation is given by the following equation:
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equation:
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.. math::
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.. math::
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@ -279,10 +278,10 @@ Output of restricted and general triclinic boxes in a dump file
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"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
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"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
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As discussed on the :doc:`dump <dump>` command doc page, when the BOX
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As discussed on the :doc:`dump <dump>` command doc page, when the BOX
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BOUNDS for a snapshot is written to a dump file for a resticted
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BOUNDS for a snapshot is written to a dump file for a restricted
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triclinic box, an orthogonal bounding box which encloses the triclinic
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triclinic box, an orthogonal bounding box which encloses the triclinic
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simulation box is output, along with the 3 tilt factors (xy, xz, yz)
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simulation box is output, along with the 3 tilt factors (xy, xz, yz) of
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of the restricted triclinic box, formatted as follows:
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the restricted triclinic box, formatted as follows:
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.. parsed-literal::
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.. parsed-literal::
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@ -88,7 +88,7 @@ box.
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The boundary <boundary> command settings explained above for the 6
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The boundary <boundary> command settings explained above for the 6
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faces of an orthogonal box also apply in similar manner to the 6 faces
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faces of an orthogonal box also apply in similar manner to the 6 faces
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of a restricted triclinix box (and thus to the corresponding 6 faces
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of a restricted triclinic box (and thus to the corresponding 6 faces
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of a general triclinic box), with the following context.
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of a general triclinic box), with the following context.
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if the second dimension of a tilt factor (e.g. y for xy) is periodic,
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if the second dimension of a tilt factor (e.g. y for xy) is periodic,
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@ -98,7 +98,7 @@ Before using this command, a lattice must typically also be defined
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using the :doc:`lattice <lattice>` command, unless you specify the
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using the :doc:`lattice <lattice>` command, unless you specify the
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*single* or *mesh* style with units = box or the *random* style. To
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*single* or *mesh* style with units = box or the *random* style. To
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create atoms on a lattice for general triclinic boxes, see the
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create atoms on a lattice for general triclinic boxes, see the
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disucssion below.
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discussion below.
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For the remainder of this doc page, a created atom or molecule is
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For the remainder of this doc page, a created atom or molecule is
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referred to as a "particle".
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referred to as a "particle".
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@ -150,7 +150,7 @@ you want.
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----------
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----------
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If the simulation box is formulated as a general triclinic box defined
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If the simulation box is formulated as a general triclinic box defined
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by arbitary edge vectors **A**, **B**, **C**, then the *box* and
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by arbitrary edge vectors **A**, **B**, **C**, then the *box* and
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*region* styles will create atoms on a lattice commensurate with those
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*region* styles will create atoms on a lattice commensurate with those
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edge vectors. See the :doc:`Howto_triclinic <Howto_triclinic>` doc
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edge vectors. See the :doc:`Howto_triclinic <Howto_triclinic>` doc
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page for a detailed explanation of orthogonal, restricted triclinic,
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page for a detailed explanation of orthogonal, restricted triclinic,
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@ -167,7 +167,7 @@ a simulation box which replicates that unit cell along each of the
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LAMMPS allows specification of general triclinic simulation boxes
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LAMMPS allows specification of general triclinic simulation boxes
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as a convenience for users who may be converting data from
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as a convenience for users who may be converting data from
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solid-state crystallograhic representations or from DFT codes for
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solid-state crystallographic representations or from DFT codes for
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input to LAMMPS. However, as explained on the
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input to LAMMPS. However, as explained on the
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:doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
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:doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
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LAMMPS only uses restricted triclinic simulation boxes. This means
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LAMMPS only uses restricted triclinic simulation boxes. This means
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@ -528,7 +528,7 @@ the distance units are in lattice spacings. These are affected settings:
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* for *single* style: coordinates of the particle created
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* for *single* style: coordinates of the particle created
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* for *random* style: overlap distance *Doverlap* by the *overlap* keyword
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* for *random* style: overlap distance *Doverlap* by the *overlap* keyword
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* for *mesh* style: *bisect* threshold valeu for *meshmode* = *bisect*
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* for *mesh* style: *bisect* threshold value for *meshmode* = *bisect*
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* for *mesh* style: *radthresh* value for *meshmode* = *bisect*
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* for *mesh* style: *radthresh* value for *meshmode* = *bisect*
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* for *mesh* style: *density* value for *meshmode* = *qrand*
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* for *mesh* style: *density* value for *meshmode* = *qrand*
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@ -55,7 +55,7 @@ Description
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"""""""""""
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"""""""""""
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This command creates a simulation box. It also partitions the box into
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This command creates a simulation box. It also partitions the box into
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a regular 3d grid of smaller sub-boxes, one per procssor (MPI task).
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a regular 3d grid of smaller sub-boxes, one per processor (MPI task).
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The geometry of the partitioning is based on the size and shape of the
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The geometry of the partitioning is based on the size and shape of the
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simulation box, the number of processors being used and the settings
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simulation box, the number of processors being used and the settings
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of the :doc:`processors <processors>` command. The partitioning can
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of the :doc:`processors <processors>` command. The partitioning can
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@ -175,7 +175,7 @@ pair of the **A**, **B**, **C** vectors.
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To create a general triclinic boxes, the region is specified as NULL
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To create a general triclinic boxes, the region is specified as NULL
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and the next 6 parameters (alo,ahi,blo,bhi,clo,chi) define the three
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and the next 6 parameters (alo,ahi,blo,bhi,clo,chi) define the three
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edge vectors **A**, **B**, **C** using additional information
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edge vectors **A**, **B**, **C** using additional information
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previously defind by the :doc:`lattice <lattice>` command.
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previously defined by the :doc:`lattice <lattice>` command.
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The lattice must be of style *custom* and use its *triclinic/general*
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The lattice must be of style *custom* and use its *triclinic/general*
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option. This insures the lattice satisfies the restrictions listed
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option. This insures the lattice satisfies the restrictions listed
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@ -198,7 +198,7 @@ to do this is to specify clo = -0.5 and chi = 0.5 and use the
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LAMMPS allows specification of general triclinic simulation boxes
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LAMMPS allows specification of general triclinic simulation boxes
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as a convenience for users who may be converting data from
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as a convenience for users who may be converting data from
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solid-state crystallograhic representations or from DFT codes for
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solid-state crystallographic representations or from DFT codes for
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input to LAMMPS. However, as explained on the
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input to LAMMPS. However, as explained on the
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:doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
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:doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
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LAMMPS only uses restricted triclinic simulation boxes. This means
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LAMMPS only uses restricted triclinic simulation boxes. This means
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@ -672,7 +672,7 @@ triclinic box, which means that 3 arbitrary box edge vectors **A**,
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triclinic boxes.
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triclinic boxes.
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This option is provided as a convenience for users who may be
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This option is provided as a convenience for users who may be
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converting data from solid-state crystallograhic representations or
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converting data from solid-state crystallographic representations or
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from DFT codes for input to LAMMPS. However, as explained on the
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from DFT codes for input to LAMMPS. However, as explained on the
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:doc:`Howto_triclinic <Howto_triclinic>` doc page, internally, LAMMPS
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:doc:`Howto_triclinic <Howto_triclinic>` doc page, internally, LAMMPS
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only uses restricted triclinic simulation boxes. This means the box
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only uses restricted triclinic simulation boxes. This means the box
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@ -712,12 +712,12 @@ output for unscaled atom coords, via the :doc:`dump_modify scaled no
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<dump_modify>` setting. For style *custom*, this alters output for
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<dump_modify>` setting. For style *custom*, this alters output for
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either unscaled or unwrapped output of atom coords, via the *x,y,z* or
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either unscaled or unwrapped output of atom coords, via the *x,y,z* or
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*xu,yu,zu* attributes. For output of scaled atom coords by both
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*xu,yu,zu* attributes. For output of scaled atom coords by both
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styles, there is no difference bewteen restricted and general
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styles, there is no difference between restricted and general
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triclinic values.
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triclinic values.
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Third, the output for any attribute of the *custom* style which
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Third, the output for any attribute of the *custom* style which
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represents a per-atom vector quantity will be converted (rotated) to
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represents a per-atom vector quantity will be converted (rotated) to
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be oriented consistent with the general tricinic box and its
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be oriented consistent with the general triclinic box and its
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orientation relative to the standard xyz coordinate axes.
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orientation relative to the standard xyz coordinate axes.
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This applies to the following *custom* style attributes:
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This applies to the following *custom* style attributes:
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@ -818,7 +818,7 @@ threshold criterion is met. Otherwise it is not met.
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For style *custom*, the *triclinic/general* keyword alters dump
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For style *custom*, the *triclinic/general* keyword alters dump
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output for general triclinic simulation boxes and their atoms. See
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output for general triclinic simulation boxes and their atoms. See
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the :doc:`dump <dump>` command for details of how this changes the
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the :doc:`dump <dump>` command for details of how this changes the
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format of dump file snapstots. The thresh keyword may access
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format of dump file snapshots. The thresh keyword may access
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per-atom attributes either directly or indirectly through a compute
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per-atom attributes either directly or indirectly through a compute
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or variable. If the attribute is an atom coordinate or a per-atom
|
or variable. If the attribute is an atom coordinate or a per-atom
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vector (such as velocity, force, or dipole moment), its value will
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vector (such as velocity, force, or dipole moment), its value will
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@ -200,7 +200,7 @@ the Z direction.
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The *triclinic/general* option specifies that the defined lattice is
|
The *triclinic/general* option specifies that the defined lattice is
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for use with a general triclinic simulation box, as opposed to an
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for use with a general triclinic simulation box, as opposed to an
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orthogonal or restricted triclinic box. The :doc:`Howto triclinic
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orthogonal or restricted triclinic box. The :doc:`Howto triclinic
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<Howto_triclinic>` doc page explains all 3 kinds of simluation boxes
|
<Howto_triclinic>` doc page explains all 3 kinds of simulation boxes
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LAMMPS supports.
|
LAMMPS supports.
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|
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If this option is specified, a *custom* lattice style must be used.
|
If this option is specified, a *custom* lattice style must be used.
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@ -232,7 +232,7 @@ atoms. To do this, it also requires a lattice with the
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|
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LAMMPS allows specification of general triclinic lattices and
|
LAMMPS allows specification of general triclinic lattices and
|
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simulation boxes as a convenience for users who may be converting
|
simulation boxes as a convenience for users who may be converting
|
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data from solid-state crystallograhic representations or from DFT
|
data from solid-state crystallographic representations or from DFT
|
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codes for input to LAMMPS. However, as explained on the
|
codes for input to LAMMPS. However, as explained on the
|
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:doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
|
:doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
|
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LAMMPS only uses restricted triclinic simulation boxes. This means
|
LAMMPS only uses restricted triclinic simulation boxes. This means
|
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@ -277,7 +277,7 @@ difference in the min/max of the y and z coordinates.
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defined by *a1*, *a2*, *a3* edge vectors is first converted to a
|
defined by *a1*, *a2*, *a3* edge vectors is first converted to a
|
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restricted triclinic orientation, which is a rotation operation.
|
restricted triclinic orientation, which is a rotation operation.
|
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The min/max extent of the 8 corner points is then determined, as
|
The min/max extent of the 8 corner points is then determined, as
|
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described in the preceeding paragraph, to set the lattice
|
described in the preceding paragraph, to set the lattice
|
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spacings. As explained for the *triclinic/general* option above,
|
spacings. As explained for the *triclinic/general* option above,
|
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this is because any use of the lattice spacings by other commands
|
this is because any use of the lattice spacings by other commands
|
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will be for a restricted triclinic simulation box, not a general
|
will be for a restricted triclinic simulation box, not a general
|
||||||
|
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@ -471,7 +471,7 @@ For 2d simulations, *cvec* = (0,0,1) is required, and the 3rd value of
|
|||||||
|
|
||||||
LAMMPS allows specification of general triclinic simulation boxes
|
LAMMPS allows specification of general triclinic simulation boxes
|
||||||
as a convenience for users who may be converting data from
|
as a convenience for users who may be converting data from
|
||||||
solid-state crystallograhic representations or from DFT codes for
|
solid-state crystallographic representations or from DFT codes for
|
||||||
input to LAMMPS. However, as explained on the
|
input to LAMMPS. However, as explained on the
|
||||||
:doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
|
:doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
|
||||||
LAMMPS only uses restricted triclinic simulation boxes. This means
|
LAMMPS only uses restricted triclinic simulation boxes. This means
|
||||||
@ -491,8 +491,8 @@ orthogonal, restricted triclinic, and general triclinic.
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If the system is periodic (in a dimension), then atom coordinates can
|
If the system is periodic (in a dimension), then atom coordinates can
|
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be outside the bounds (in that dimension); they will be remapped (in a
|
be outside the bounds (in that dimension); they will be remapped (in a
|
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periodic sense) back inside the box. For triclinic boxes, periodicity
|
periodic sense) back inside the box. For triclinic boxes, periodicity
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in x,y,z refers to the faces of the parallelepided defined by the
|
in x,y,z refers to the faces of the parallelepiped defined by the
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**A**,**B**,**C** edge vectors of the simuation box. See the
|
**A**,**B**,**C** edge vectors of the simulation box. See the
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:doc:`boundary <boundary>` command doc page for a fuller discussion.
|
:doc:`boundary <boundary>` command doc page for a fuller discussion.
|
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|
|
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Note that if the *add* option is being used to add atoms to a
|
Note that if the *add* option is being used to add atoms to a
|
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@ -328,7 +328,7 @@ pressure <compute_pressure>` command doc page for details of how it is
|
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calculated.
|
calculated.
|
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|
|
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If the :doc:`thermo_modify triclinic/general <thermo_modify>` option
|
If the :doc:`thermo_modify triclinic/general <thermo_modify>` option
|
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is set and the simulation box was created as a geenral triclinic box,
|
is set and the simulation box was created as a general triclinic box,
|
||||||
then the components will be output as values consistent with the
|
then the components will be output as values consistent with the
|
||||||
orientation of the general triclinic box relative to the standard xyz
|
orientation of the general triclinic box relative to the standard xyz
|
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coordinate axes. If this keyword is not used, the values will be
|
coordinate axes. If this keyword is not used, the values will be
|
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|
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@ -127,16 +127,16 @@ given type-kind) to be written to the data file.
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|||||||
|
|
||||||
Use of the *triclinic/general* keyword will output a data file which
|
Use of the *triclinic/general* keyword will output a data file which
|
||||||
specifies a general triclinic simulation box as well as per-atom
|
specifies a general triclinic simulation box as well as per-atom
|
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quantities consistent with the general triclinic box. The latter
|
quantities consistent with the general triclinic box. The latter means
|
||||||
means that per-atom vectors, such as velocities and dipole moments
|
that per-atom vectors, such as velocities and dipole moments will be
|
||||||
will be oriented conistent with the 3d rotation implied by the general
|
oriented consistent with the 3d rotation implied by the general
|
||||||
triclinic box (relative to the associated restricted triclinic box).
|
triclinic box (relative to the associated restricted triclinic box).
|
||||||
|
|
||||||
This option can only be requested if the simulation box was initially
|
This option can only be requested if the simulation box was initially
|
||||||
defined to be general triclinic. If if was and the
|
defined to be general triclinic. If if was and the
|
||||||
*triclinic/general* keyword is not used, then the data file will
|
*triclinic/general* keyword is not used, then the data file will
|
||||||
specify a restricted triclinic box, since that is the internal format
|
specify a restricted triclinic box, since that is the internal format
|
||||||
LAMMPS uses for both general and restricited triclinic simulations.
|
LAMMPS uses for both general and restricted triclinic simulations.
|
||||||
See the :doc:`Howto triclinic <Howto_triclinic>` doc page for more
|
See the :doc:`Howto triclinic <Howto_triclinic>` doc page for more
|
||||||
explanation of how general triclinic simulation boxes are supported by
|
explanation of how general triclinic simulation boxes are supported by
|
||||||
LAMMPS. And see the :doc:`read_data <read_data>` doc page for details
|
LAMMPS. And see the :doc:`read_data <read_data>` doc page for details
|
||||||
|
|||||||
@ -50,6 +50,7 @@ agilio
|
|||||||
Agilio
|
Agilio
|
||||||
agni
|
agni
|
||||||
Agnolin
|
Agnolin
|
||||||
|
ahi
|
||||||
Ahrens
|
Ahrens
|
||||||
Ai
|
Ai
|
||||||
Aidan
|
Aidan
|
||||||
@ -85,6 +86,7 @@ allocator
|
|||||||
allocators
|
allocators
|
||||||
allosws
|
allosws
|
||||||
AlO
|
AlO
|
||||||
|
alo
|
||||||
Alonso
|
Alonso
|
||||||
Alperen
|
Alperen
|
||||||
alphak
|
alphak
|
||||||
@ -184,6 +186,7 @@ automagically
|
|||||||
Auvergne
|
Auvergne
|
||||||
Avalos
|
Avalos
|
||||||
avalue
|
avalue
|
||||||
|
avec
|
||||||
aveforce
|
aveforce
|
||||||
Avendano
|
Avendano
|
||||||
Averett
|
Averett
|
||||||
@ -191,11 +194,14 @@ avi
|
|||||||
AVX
|
AVX
|
||||||
awpmd
|
awpmd
|
||||||
AWPMD
|
AWPMD
|
||||||
|
ax
|
||||||
Axel
|
Axel
|
||||||
Axilrod
|
Axilrod
|
||||||
Ay
|
Ay
|
||||||
|
ay
|
||||||
Ayton
|
Ayton
|
||||||
Az
|
Az
|
||||||
|
az
|
||||||
Azevedo
|
Azevedo
|
||||||
azimuthal
|
azimuthal
|
||||||
Azuri
|
Azuri
|
||||||
@ -268,6 +274,7 @@ Bext
|
|||||||
Bfrac
|
Bfrac
|
||||||
bgq
|
bgq
|
||||||
Bh
|
Bh
|
||||||
|
bhi
|
||||||
Bialke
|
Bialke
|
||||||
biaxial
|
biaxial
|
||||||
bicrystal
|
bicrystal
|
||||||
@ -304,6 +311,7 @@ Bkappa
|
|||||||
blabel
|
blabel
|
||||||
Blaise
|
Blaise
|
||||||
blanchedalmond
|
blanchedalmond
|
||||||
|
blo
|
||||||
blocksize
|
blocksize
|
||||||
blueviolet
|
blueviolet
|
||||||
bn
|
bn
|
||||||
@ -383,6 +391,7 @@ burlywood
|
|||||||
Bussi
|
Bussi
|
||||||
Buturigakkwaishi
|
Buturigakkwaishi
|
||||||
Buyl
|
Buyl
|
||||||
|
bvec
|
||||||
Bybee
|
Bybee
|
||||||
bz
|
bz
|
||||||
Cadarache
|
Cadarache
|
||||||
@ -645,14 +654,18 @@ cv
|
|||||||
Cv
|
Cv
|
||||||
Cval
|
Cval
|
||||||
cvar
|
cvar
|
||||||
|
cvec
|
||||||
cvff
|
cvff
|
||||||
cwiggle
|
cwiggle
|
||||||
|
cx
|
||||||
|
cy
|
||||||
cygwin
|
cygwin
|
||||||
Cygwin
|
Cygwin
|
||||||
cylindrically
|
cylindrically
|
||||||
Cyrot
|
Cyrot
|
||||||
cyrstals
|
cyrstals
|
||||||
cython
|
cython
|
||||||
|
cz
|
||||||
Daivis
|
Daivis
|
||||||
Dammak
|
Dammak
|
||||||
dampflag
|
dampflag
|
||||||
@ -2655,6 +2668,9 @@ organometallic
|
|||||||
orientational
|
orientational
|
||||||
orientationsFile
|
orientationsFile
|
||||||
orientorder
|
orientorder
|
||||||
|
originx
|
||||||
|
originy
|
||||||
|
originz
|
||||||
Orlikowski
|
Orlikowski
|
||||||
ornl
|
ornl
|
||||||
Ornstein
|
Ornstein
|
||||||
@ -2698,6 +2714,7 @@ papayawhip
|
|||||||
paquay
|
paquay
|
||||||
Paquay
|
Paquay
|
||||||
parallelepiped
|
parallelepiped
|
||||||
|
parallelepipeds
|
||||||
Parallelizable
|
Parallelizable
|
||||||
parallelization
|
parallelization
|
||||||
parallelized
|
parallelized
|
||||||
|
|||||||
Reference in New Issue
Block a user