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Clarifying documentation on use of store/local BPM option

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jtclemm
2022-09-15 16:08:33 -06:00
parent f764260c53
commit 85bbc4ae47
2 changed files with 30 additions and 41 deletions
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36
doc/src/bond_bpm_rotational.rst
View File

@ -138,15 +138,14 @@ the *overlay/pair* keyword. These settings require specific
restrictions. Further details can be found in the `:doc: how to
<Howto_BPM>` page on BPMs.
If the *store/local* keyword is used, this fix will track bonds that
If the *store/local* keyword is used, an internal fix will track bonds that
break during the simulation. Whenever a bond breaks, data is processed
and transferred to an internal fix labeled *fix_ID*. This allows the
local data to be accessed by other LAMMPS commands.
Following any optional keyword/value arguments, a list of one or more
attributes is specified. These include the IDs of the two atoms in
the bond. The other attributes for the two atoms include the timestep
during which the bond broke and the current/initial center of mass
position of the two atoms.
local data to be accessed by other LAMMPS commands. Following this optional
keyword, a list of one or more attributes is specified. These include the
IDs of the two atoms in the bond. The other attributes for the two atoms
include the timestep during which the bond broke and the current/initial
center of mass position of the two atoms.
Data is continuously accumulated over intervals of *N*
timesteps. At the end of each interval, all of the saved accumulated
@ -181,20 +180,15 @@ properly resume bonds. However, the reference state is NOT
written to data files. Therefore reading a data file will not
restore bonds and will cause their reference states to be redefined.
The single() function of these pair styles returns 0.0 for the energy
of a pairwise interaction, since energy is not conserved in these
dissipative potentials. It also returns only the normal component of
the pairwise interaction force.
The internal fix calculates a local vector or local array depending on the
number of input values. The length of the vector or number of rows in
the array is the number of recorded, lost interactions. If a single
input is specified, a local vector is produced. If two or more inputs
are specified, a local array is produced where the number of columns =
the number of inputs. The vector or array can be accessed by any
command that uses local values from a compute as input. See the
:doc:`Howto output <Howto_output>` page for an overview of LAMMPS
output options.
If the *store/local* option is used, an internal fix will calculate
a local vector or local array depending on the number of input values.
The length of the vector or number of rows in the array is the number
of recorded, broken bonds. If a single input is specified, a local
vector is produced. If two or more inputs are specified, a local array
is produced where the number of columns = the number of inputs. The
vector or array can be accessed by any command that uses local values
from a compute as input. See the :doc:`Howto output <Howto_output>` page
for an overview of LAMMPS output options.
The vector or array will be floating point values that correspond to
the specified attribute.

35
doc/src/bond_bpm_spring.rst
View File

@ -103,15 +103,14 @@ the *overlay/pair* keyword. These settings require specific
restrictions. Further details can be found in the `:doc: how to
<Howto_BPM>` page on BPMs.
If the *store/local* keyword is used, this fix will track bonds that
If the *store/local* keyword is used, an internal fix will track bonds that
break during the simulation. Whenever a bond breaks, data is processed
and transferred to an internal fix labeled *fix_ID*. This allows the
local data to be accessed by other LAMMPS commands.
Following any optional keyword/value arguments, a list of one or more
attributes is specified. These include the IDs of the two atoms in
the bond. The other attributes for the two atoms include the timestep
during which the bond broke and the current/initial center of mass
position of the two atoms.
local data to be accessed by other LAMMPS commands. Following this optional
keyword, a list of one or more attributes is specified. These include the
IDs of the two atoms in the bond. The other attributes for the two atoms
include the timestep during which the bond broke and the current/initial
center of mass position of the two atoms.
Data is continuously accumulated over intervals of *N*
timesteps. At the end of each interval, all of the saved accumulated
@ -145,19 +144,15 @@ file will properly restore bonds. However, the reference state is NOT
written to data files. Therefore reading a data file will not
restore bonds and will cause their reference states to be redefined.
The single() function of these pair styles returns 0.0 for the energy
of a pairwise interaction, since energy is not conserved in these
dissipative potentials.
The internal fix calculates a local vector or local array depending on the
number of input values. The length of the vector or number of rows in
the array is the number of recorded, lost interactions. If a single
input is specified, a local vector is produced. If two or more inputs
are specified, a local array is produced where the number of columns =
the number of inputs. The vector or array can be accessed by any
command that uses local values from a compute as input. See the
:doc:`Howto output <Howto_output>` page for an overview of LAMMPS
output options.
If the *store/local* option is used, an internal fix will calculate
a local vector or local array depending on the number of input values.
The length of the vector or number of rows in the array is the number
of recorded, broken bonds. If a single input is specified, a local
vector is produced. If two or more inputs are specified, a local array
is produced where the number of columns = the number of inputs. The
vector or array can be accessed by any command that uses local values
from a compute as input. See the :doc:`Howto output <Howto_output>` page
for an overview of LAMMPS output options.
The vector or array will be floating point values that correspond to
the specified attribute.