forked from lijiext/lammps
Third batch of spelling fixes in manual
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@ -464,7 +464,7 @@ the angletype option can only be assigned to a "fix style" of "shake",
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entirely rigid (e.g. water)
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entirely rigid (e.g. water)
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the angletype option enables an additional check when SHAKE constraints
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the angletype option enables an additional check when SHAKE constraints
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are computed: if a cluster is of size 3 and both bonds in
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are computed: if a cluster is of size 3 and both bonds in
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the cluster are of a bondtype specified by the 2nd paramter of
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the cluster are of a bondtype specified by the 2nd parameter of
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angletype, then the cluster is SHAKEn with an additional angle
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angletype, then the cluster is SHAKEn with an additional angle
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constraint that makes it rigid, using the equilibrium angle appropriate
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constraint that makes it rigid, using the equilibrium angle appropriate
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to the specified angletype
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to the specified angletype
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@ -1566,7 +1566,7 @@ mesh dimensions that are power-of-two are fastest for FFTs, but any sizes
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can be used that are supported by native machine libraries
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can be used that are supported by native machine libraries
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this command is optional - if not used, a default
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this command is optional - if not used, a default
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mesh size will be chosen to satisfy accuracy criterion - if used, the
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mesh size will be chosen to satisfy accuracy criterion - if used, the
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specifed mesh size will override the default
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specified mesh size will override the default
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</PRE>
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</PRE>
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<HR>
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<HR>
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<H3>
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<H3>
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@ -201,7 +201,7 @@ The tools directory also has a F77 program called setup_chain.f
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(compile and link with print.c) which can be used to generate random
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(compile and link with print.c) which can be used to generate random
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initial polymer configurations for bead-spring models like those used
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initial polymer configurations for bead-spring models like those used
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in examples/polymer. It uses an input polymer definition file (see
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in examples/polymer. It uses an input polymer definition file (see
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examples/polymer for two sample def files) that specfies how many
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examples/polymer for two sample def files) that specifies how many
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chains of what length, a random number seed, etc.</P>
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chains of what length, a random number seed, etc.</P>
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</BODY>
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</BODY>
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</HTML>
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</HTML>
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@ -40,7 +40,7 @@ Note: this file is somewhat out-of-date for LAMMPS 99.</P>
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<LI>
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<LI>
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maxtype = max # of atom types
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maxtype = max # of atom types
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<LI>
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<LI>
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maxbond = max # of bonds to compute on one procesor
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maxbond = max # of bonds to compute on one processor
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<LI>
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<LI>
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maxangle = max # of angles to compute on one processor
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maxangle = max # of angles to compute on one processor
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<LI>
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<LI>
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@ -1124,7 +1124,7 @@ mesh dimensions that are power-of-two are fastest for FFTs, but any size
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can be used that are supported by native machine libraries
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can be used that are supported by native machine libraries
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this command is optional - if not used, a default
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this command is optional - if not used, a default
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mesh size will be chosen to satisfy accuracy criterion - if used, the
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mesh size will be chosen to satisfy accuracy criterion - if used, the
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specifed mesh size will override the default
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specified mesh size will override the default
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Default = none
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Default = none
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</PRE>
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</PRE>
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@ -7552,7 +7552,7 @@ Self-explanatory. :dd
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Self-explanatory. :dd
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Self-explanatory. :dd
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{Molecule toplogy/atom exceeds system topology/atom} :dt
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{Molecule topology/atom exceeds system topology/atom} :dt
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The number of bonds, angles, etc per-atom in the molecule exceeds the
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The number of bonds, angles, etc per-atom in the molecule exceeds the
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system setting. See the create_box command for how to specify these
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system setting. See the create_box command for how to specify these
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@ -10707,7 +10707,7 @@ Self-explanatory. :dd
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{Variable has circular dependency} :dt
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{Variable has circular dependency} :dt
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A circular dependency is when variable "a" in used by variable "b" and
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A circular dependency is when variable "a" in used by variable "b" and
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variable "b" is also used by varaible "a". Circular dependencies with
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variable "b" is also used by variable "a". Circular dependencies with
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longer chains of dependence are also not allowed. :dd
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longer chains of dependence are also not allowed. :dd
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{Variable name between brackets must be alphanumeric or underscore characters} :dt
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{Variable name between brackets must be alphanumeric or underscore characters} :dt
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@ -11452,7 +11452,7 @@ i.e. the first molecule in the template. :dd
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{Molecule template for fix shake has multiple molecules} :dt
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{Molecule template for fix shake has multiple molecules} :dt
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The fix shake command will only recoginze molecules of a single
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The fix shake command will only recognize molecules of a single
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type, i.e. the first molecule in the template. :dd
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type, i.e. the first molecule in the template. :dd
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{More than one compute centro/atom} :dt
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{More than one compute centro/atom} :dt
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@ -11589,7 +11589,7 @@ This may not be what you intended. :dd
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{One or more dynamic groups may not be updated at correct point in timestep} :dt
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{One or more dynamic groups may not be updated at correct point in timestep} :dt
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If there are other fixes that act immediately after the intitial stage
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If there are other fixes that act immediately after the initial stage
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of time integration within a timestep (i.e. after atoms move), then
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of time integration within a timestep (i.e. after atoms move), then
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the command that sets up the dynamic group should appear after those
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the command that sets up the dynamic group should appear after those
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fixes. This will insure that dynamic group assignments are made
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fixes. This will insure that dynamic group assignments are made
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@ -37,7 +37,7 @@ pitfalls or alternatives.
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Please see some of the closed issues for examples of how to
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Please see some of the closed issues for examples of how to
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suggest code enhancements, submit proposed changes, or report
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suggest code enhancements, submit proposed changes, or report
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possible bugs and how they are resoved.
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possible bugs and how they are resolved.
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As an alternative to using GitHub, you may e-mail the
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As an alternative to using GitHub, you may e-mail the
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"core developers"_http://lammps.sandia.gov/authors.html or send
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"core developers"_http://lammps.sandia.gov/authors.html or send
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@ -573,7 +573,7 @@ LJ epsilon of O-O = 0.16275
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LJ sigma of O-O = 3.16435
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LJ sigma of O-O = 3.16435
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LJ epsilon, sigma of OH, HH = 0.0 :all(b),p
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LJ epsilon, sigma of OH, HH = 0.0 :all(b),p
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Note that the when using the TIP4P pair style, the neighobr list
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Note that the when using the TIP4P pair style, the neighbor list
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cutoff for Coulomb interactions is effectively extended by a distance
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cutoff for Coulomb interactions is effectively extended by a distance
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2 * (OM distance), to account for the offset distance of the
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2 * (OM distance), to account for the offset distance of the
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fictitious charges on O atoms in water molecules. Thus it is
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fictitious charges on O atoms in water molecules. Thus it is
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@ -863,7 +863,7 @@ boundary conditions in specific dimensions. See the command doc pages
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for details.
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for details.
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The 9 parameters (xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz) are defined at the
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The 9 parameters (xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz) are defined at the
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time the simluation box is created. This happens in one of 3 ways.
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time the simulation box is created. This happens in one of 3 ways.
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If the "create_box"_create_box.html command is used with a region of
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If the "create_box"_create_box.html command is used with a region of
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style {prism}, then a triclinic box is setup. See the
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style {prism}, then a triclinic box is setup. See the
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"region"_region.html command for details. If the
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"region"_region.html command for details. If the
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@ -1525,7 +1525,7 @@ Variables that generate values to output :h5,link(variable)
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"Variables"_variable.html defined in an input script can store one or
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"Variables"_variable.html defined in an input script can store one or
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more strings. But equal-style, vector-style, and atom-style or
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more strings. But equal-style, vector-style, and atom-style or
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atomfile-style variables generate a global scalar value, global vector
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atomfile-style variables generate a global scalar value, global vector
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or values, or a per-atom vector, resepctively, when accessed. The
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or values, or a per-atom vector, respectively, when accessed. The
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formulas used to define these variables can contain references to the
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formulas used to define these variables can contain references to the
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thermodynamic keywords and to global and per-atom data generated by
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thermodynamic keywords and to global and per-atom data generated by
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computes, fixes, and other variables. The values generated by
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computes, fixes, and other variables. The values generated by
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@ -1585,7 +1585,7 @@ Temperature is computed as kinetic energy divided by some number of
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degrees of freedom (and the Boltzmann constant). Since kinetic energy
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degrees of freedom (and the Boltzmann constant). Since kinetic energy
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is a function of particle velocity, there is often a need to
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is a function of particle velocity, there is often a need to
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distinguish between a particle's advection velocity (due to some
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distinguish between a particle's advection velocity (due to some
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aggregate motiion of particles) and its thermal velocity. The sum of
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aggregate motion of particles) and its thermal velocity. The sum of
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the two is the particle's total velocity, but the latter is often what
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the two is the particle's total velocity, but the latter is often what
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is wanted to compute a temperature.
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is wanted to compute a temperature.
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@ -1888,7 +1888,7 @@ instances of LAMMPS to perform different calculations.
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The lammps_open_no_mpi() function is similar except that no MPI
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The lammps_open_no_mpi() function is similar except that no MPI
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communicator is passed from the caller. Instead, MPI_COMM_WORLD is
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communicator is passed from the caller. Instead, MPI_COMM_WORLD is
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used to instantiate LAMMPS, and MPI is initialzed if necessary.
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used to instantiate LAMMPS, and MPI is initialized if necessary.
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The lammps_close() function is used to shut down an instance of LAMMPS
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The lammps_close() function is used to shut down an instance of LAMMPS
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and free all its memory.
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and free all its memory.
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@ -1976,7 +1976,7 @@ The lammps_get_natoms() function returns the total number of atoms in
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the system and can be used by the caller to allocate space for the
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the system and can be used by the caller to allocate space for the
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lammps_gather_atoms() and lammps_scatter_atoms() functions. The
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lammps_gather_atoms() and lammps_scatter_atoms() functions. The
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gather function collects atom info of the requested type (atom coords,
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gather function collects atom info of the requested type (atom coords,
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types, forces, etc) from all procsesors, orders them by atom ID, and
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types, forces, etc) from all processors, orders them by atom ID, and
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returns a full list to each calling processor. The scatter function
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returns a full list to each calling processor. The scatter function
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does the inverse. It distributes the same kinds of values,
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does the inverse. It distributes the same kinds of values,
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passed by the caller, to each atom owned by individual processors.
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passed by the caller, to each atom owned by individual processors.
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@ -2268,7 +2268,7 @@ atoms with same local defect structure | chunk ID = output of "compute centro/at
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Note that chunk IDs are integer values, so for atom properties or
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Note that chunk IDs are integer values, so for atom properties or
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computes that produce a floating point value, they will be truncated
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computes that produce a floating point value, they will be truncated
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to an integer. You could also use the compute in a variable that
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to an integer. You could also use the compute in a variable that
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scales the floating point value to spread it across multiple intergers.
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scales the floating point value to spread it across multiple integers.
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Spatial bins can be of various kinds, e.g. 1d bins = slabs, 2d bins =
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Spatial bins can be of various kinds, e.g. 1d bins = slabs, 2d bins =
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pencils, 3d bins = boxes, spherical bins, cylindrical bins.
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pencils, 3d bins = boxes, spherical bins, cylindrical bins.
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@ -2444,7 +2444,7 @@ performance. This approach provides a fast initialization of the
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simulation. However, it is sensitive to errors: A combination of
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simulation. However, it is sensitive to errors: A combination of
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parameters that will perform well for one system might result in
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parameters that will perform well for one system might result in
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far-from-optimal conditions for other simulations. For example,
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far-from-optimal conditions for other simulations. For example,
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parametes that provide accurate and fast computations for
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parameters that provide accurate and fast computations for
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all-atomistic force fields can provide insufficient accuracy or
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all-atomistic force fields can provide insufficient accuracy or
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united-atomistic force fields (which is related to that the latter
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united-atomistic force fields (which is related to that the latter
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typically have larger dispersion coefficients).
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typically have larger dispersion coefficients).
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@ -2551,7 +2551,7 @@ this is done by "fix qeq/dynamic"_fix_qeq.html, and for the
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charge-on-spring models by the methods outlined in the next two
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charge-on-spring models by the methods outlined in the next two
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sections. The assignment of masses to the additional degrees of
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sections. The assignment of masses to the additional degrees of
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freedom can lead to unphysical trajectories if care is not exerted in
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freedom can lead to unphysical trajectories if care is not exerted in
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choosing the parameters of the poarizable models and the simulation
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choosing the parameters of the polarizable models and the simulation
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conditions.
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conditions.
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In the core-shell model the vibration of the shells is kept faster
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In the core-shell model the vibration of the shells is kept faster
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@ -2727,12 +2727,12 @@ If "compute temp/cs"_compute_temp_cs.html is used, the decoupled
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relative motion of the core and the shell should in theory be
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relative motion of the core and the shell should in theory be
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stable. However numerical fluctuation can introduce a small
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stable. However numerical fluctuation can introduce a small
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momentum to the system, which is noticable over long trajectories.
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momentum to the system, which is noticable over long trajectories.
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Therefore it is recomendable to use the "fix
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Therefore it is recommendable to use the "fix
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momentum"_fix_momentum.html command in combination with "compute
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momentum"_fix_momentum.html command in combination with "compute
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temp/cs"_compute_temp_cs.html when equilibrating the system to
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temp/cs"_compute_temp_cs.html when equilibrating the system to
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prevent any drift.
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prevent any drift.
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When intializing the velocities of a system with core/shell pairs, it
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When initializing the velocities of a system with core/shell pairs, it
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is also desirable to not introduce energy into the relative motion of
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is also desirable to not introduce energy into the relative motion of
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the core/shell particles, but only assign a center-of-mass velocity to
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the core/shell particles, but only assign a center-of-mass velocity to
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the pairs. This can be done by using the {bias} keyword of the
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the pairs. This can be done by using the {bias} keyword of the
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@ -2808,7 +2808,7 @@ CS-Info # header of additional section :pre
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6.27 Drude induced dipoles :link(howto_27),h4
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6.27 Drude induced dipoles :link(howto_27),h4
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The thermalized Drude model, similarly to the "core-shell"_#howto_26
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The thermalized Drude model, similarly to the "core-shell"_#howto_26
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model, representes induced dipoles by a pair of charges (the core atom
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model, represents induced dipoles by a pair of charges (the core atom
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and the Drude particle) connected by a harmonic spring. The Drude
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and the Drude particle) connected by a harmonic spring. The Drude
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model has a number of features aimed at its use in molecular systems
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model has a number of features aimed at its use in molecular systems
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("Lamoureux and Roux"_#howto-Lamoureux):
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("Lamoureux and Roux"_#howto-Lamoureux):
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@ -369,7 +369,7 @@ pre_force_respa: same as pre_force, but for rRESPA (optional)
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post_force_respa: same as post_force, but for rRESPA (optional)
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post_force_respa: same as post_force, but for rRESPA (optional)
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final_integrate_respa: same as final_integrate, but for rRESPA (optional)
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final_integrate_respa: same as final_integrate, but for rRESPA (optional)
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min_pre_force: called after pair & molecular forces are computed in minimizer (optional)
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min_pre_force: called after pair & molecular forces are computed in minimizer (optional)
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min_post_force: called after pair & molecular forces are computed and communicated in minmizer (optional)
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min_post_force: called after pair & molecular forces are computed and communicated in minimizer (optional)
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min_store: store extra data for linesearch based minimization on a LIFO stack (optional)
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min_store: store extra data for linesearch based minimization on a LIFO stack (optional)
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min_pushstore: push the minimization LIFO stack one element down (optional)
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min_pushstore: push the minimization LIFO stack one element down (optional)
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min_popstore: pop the minimization LIFO stack one element up (optional)
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min_popstore: pop the minimization LIFO stack one element up (optional)
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@ -785,10 +785,10 @@ file for how to format the cite itself. The "Restrictions" section of
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the doc page should indicate that your command is only available if
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the doc page should indicate that your command is only available if
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LAMMPS is built with the appropriate USER-MISC or USER-FOO package.
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LAMMPS is built with the appropriate USER-MISC or USER-FOO package.
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See other user package doc files for examples of how to do this. The
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See other user package doc files for examples of how to do this. The
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prerequiste for building the HTML format files are Python 3.x and
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prerequisite for building the HTML format files are Python 3.x and
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virtualenv, the requirement for generating the PDF format manual
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virtualenv, the requirement for generating the PDF format manual
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is the "htmldoc"_http://www.htmldoc.org/ software. Please run at least
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is the "htmldoc"_http://www.htmldoc.org/ software. Please run at least
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"make html" and carefully inspect and proofread the resuling HTML format
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"make html" and carefully inspect and proofread the resulting HTML format
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doc page before submitting your code. :l
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doc page before submitting your code. :l
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For a new package (or even a single command) you should include one or
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For a new package (or even a single command) you should include one or
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@ -94,7 +94,7 @@ Package, Description, Author(s), Doc page, Example, Library
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:tb(ea=c)
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:tb(ea=c)
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The "Authors" column lists a name(s) if a specific person is
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The "Authors" column lists a name(s) if a specific person is
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responible for creating and maintaining the package.
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responsible for creating and maintaining the package.
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(1) The COLLOID package includes Fast Lubrication Dynamics pair styles
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(1) The COLLOID package includes Fast Lubrication Dynamics pair styles
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which were created by Amit Kumar and Michael Bybee from Jonathan
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which were created by Amit Kumar and Michael Bybee from Jonathan
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@ -955,8 +955,8 @@ multi-replica simulations in LAMMPS. Multi-replica methods included
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in the package are nudged elastic band (NEB), parallel replica
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in the package are nudged elastic band (NEB), parallel replica
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dynamics (PRD), temperature accelerated dynamics (TAD), parallel
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dynamics (PRD), temperature accelerated dynamics (TAD), parallel
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tempering, and a verlet/split algorithm for performing long-range
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tempering, and a verlet/split algorithm for performing long-range
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Coulombics on one set of processors, and the remainded of the force
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Coulombics on one set of processors, and the remainder of the force
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field calcalation on another set.
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field calculation on another set.
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To install via make or Make.py:
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To install via make or Make.py:
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@ -1176,7 +1176,7 @@ Package, Description, Author(s), Doc page, Example, Pic/movie, Library
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:link(VMD,http://www.ks.uiuc.edu/Research/vmd)
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:link(VMD,http://www.ks.uiuc.edu/Research/vmd)
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|
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The "Authors" column lists a name(s) if a specific person is
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The "Authors" column lists a name(s) if a specific person is
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responible for creating and maintaining the package.
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responsible for creating and maintaining the package.
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(1) The ATC package was created by Reese Jones, Jeremy Templeton, and
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(1) The ATC package was created by Reese Jones, Jeremy Templeton, and
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Jon Zimmerman (Sandia).
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Jon Zimmerman (Sandia).
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@ -1778,7 +1778,7 @@ particularly with respect to the charge equilibration calculation. It
|
||||||
should also be easier to build and use since there are no complicating
|
should also be easier to build and use since there are no complicating
|
||||||
issues with Fortran memory allocation or linking to a Fortran library.
|
issues with Fortran memory allocation or linking to a Fortran library.
|
||||||
|
|
||||||
For technical details about this implemention of ReaxFF, see
|
For technical details about this implementation of ReaxFF, see
|
||||||
this paper:
|
this paper:
|
||||||
|
|
||||||
Parallel and Scalable Reactive Molecular Dynamics: Numerical Methods
|
Parallel and Scalable Reactive Molecular Dynamics: Numerical Methods
|
||||||
|
|
|
@ -69,7 +69,7 @@ bench/in.lj input script.
|
||||||
|
|
||||||
For all the benchmarks, a useful metric is the CPU cost per atom per
|
For all the benchmarks, a useful metric is the CPU cost per atom per
|
||||||
timestep. Since performance scales roughly linearly with problem size
|
timestep. Since performance scales roughly linearly with problem size
|
||||||
and timesteps for all LAMMPS models (i.e. inteatomic or coarse-grained
|
and timesteps for all LAMMPS models (i.e. interatomic or coarse-grained
|
||||||
potentials), the run time of any problem using the same model (atom
|
potentials), the run time of any problem using the same model (atom
|
||||||
style, force field, cutoff, etc) can then be estimated.
|
style, force field, cutoff, etc) can then be estimated.
|
||||||
|
|
||||||
|
|
|
@ -97,7 +97,7 @@ current LAMMPS library interface and how to call them from Python.
|
||||||
Section 11.8 gives some examples of coupling LAMMPS to other tools via
|
Section 11.8 gives some examples of coupling LAMMPS to other tools via
|
||||||
Python. For example, LAMMPS can easily be coupled to a GUI or other
|
Python. For example, LAMMPS can easily be coupled to a GUI or other
|
||||||
visualization tools that display graphs or animations in real time as
|
visualization tools that display graphs or animations in real time as
|
||||||
LAMMPS runs. Examples of such scripts are inlcluded in the python
|
LAMMPS runs. Examples of such scripts are included in the python
|
||||||
directory.
|
directory.
|
||||||
|
|
||||||
Two advantages of using Python to run LAMMPS are how concise the
|
Two advantages of using Python to run LAMMPS are how concise the
|
||||||
|
@ -177,7 +177,7 @@ of Python and your machine to successfully build LAMMPS. See the
|
||||||
lib/python/README file for more info.
|
lib/python/README file for more info.
|
||||||
|
|
||||||
If you want to write Python code with callbacks to LAMMPS, then you
|
If you want to write Python code with callbacks to LAMMPS, then you
|
||||||
must also follow the steps overviewed in the preceeding section (11.1)
|
must also follow the steps overviewed in the preceding section (11.1)
|
||||||
for running LAMMPS from Python. I.e. you must build LAMMPS as a
|
for running LAMMPS from Python. I.e. you must build LAMMPS as a
|
||||||
shared library and insure that Python can find the python/lammps.py
|
shared library and insure that Python can find the python/lammps.py
|
||||||
file and the shared library.
|
file and the shared library.
|
||||||
|
@ -325,7 +325,7 @@ sudo python setup.py install :pre
|
||||||
Again, the "sudo" is only needed if required to copy PyPar files into
|
Again, the "sudo" is only needed if required to copy PyPar files into
|
||||||
your Python distribution's site-packages directory.
|
your Python distribution's site-packages directory.
|
||||||
|
|
||||||
If you have successully installed PyPar, you should be able to run
|
If you have successfully installed PyPar, you should be able to run
|
||||||
Python and type
|
Python and type
|
||||||
|
|
||||||
import pypar :pre
|
import pypar :pre
|
||||||
|
@ -369,7 +369,7 @@ user privilege into the user local directory type
|
||||||
|
|
||||||
python setup.py install --user :pre
|
python setup.py install --user :pre
|
||||||
|
|
||||||
If you have successully installed mpi4py, you should be able to run
|
If you have successfully installed mpi4py, you should be able to run
|
||||||
Python and type
|
Python and type
|
||||||
|
|
||||||
from mpi4py import MPI :pre
|
from mpi4py import MPI :pre
|
||||||
|
@ -610,7 +610,7 @@ lmp = lammps() :pre
|
||||||
|
|
||||||
create an instance of LAMMPS, wrapped in a Python class by the lammps
|
create an instance of LAMMPS, wrapped in a Python class by the lammps
|
||||||
Python module, and return an instance of the Python class as lmp. It
|
Python module, and return an instance of the Python class as lmp. It
|
||||||
is used to make all subequent calls to the LAMMPS library.
|
is used to make all subsequent calls to the LAMMPS library.
|
||||||
|
|
||||||
Additional arguments to lammps() can be used to tell Python the name
|
Additional arguments to lammps() can be used to tell Python the name
|
||||||
of the shared library to load or to pass arguments to the LAMMPS
|
of the shared library to load or to pass arguments to the LAMMPS
|
||||||
|
@ -774,7 +774,7 @@ demo.py, invoke various LAMMPS library interface routines,
|
||||||
simple.py, run in parallel, similar to examples/COUPLE/simple/simple.cpp,
|
simple.py, run in parallel, similar to examples/COUPLE/simple/simple.cpp,
|
||||||
split.py, same as simple.py but running in parallel on a subset of procs,
|
split.py, same as simple.py but running in parallel on a subset of procs,
|
||||||
gui.py, GUI go/stop/temperature-slider to control LAMMPS,
|
gui.py, GUI go/stop/temperature-slider to control LAMMPS,
|
||||||
plot.py, real-time temeperature plot with GnuPlot via Pizza.py,
|
plot.py, real-time temperature plot with GnuPlot via Pizza.py,
|
||||||
viz_tool.py, real-time viz via some viz package,
|
viz_tool.py, real-time viz via some viz package,
|
||||||
vizplotgui_tool.py, combination of viz_tool.py and plot.py and gui.py :tb(c=2)
|
vizplotgui_tool.py, combination of viz_tool.py and plot.py and gui.py :tb(c=2)
|
||||||
|
|
||||||
|
|
|
@ -80,7 +80,7 @@ This section has the following sub-sections:
|
||||||
|
|
||||||
Read this first :h5,link(start_2_1)
|
Read this first :h5,link(start_2_1)
|
||||||
|
|
||||||
If you want to avoid building LAMMPS yourself, read the preceeding
|
If you want to avoid building LAMMPS yourself, read the preceding
|
||||||
section about options available for downloading and installing
|
section about options available for downloading and installing
|
||||||
executables. Details are discussed on the "download"_download page.
|
executables. Details are discussed on the "download"_download page.
|
||||||
|
|
||||||
|
@ -251,7 +251,7 @@ re-compile, after typing "make clean" (which will describe different
|
||||||
clean options).
|
clean options).
|
||||||
|
|
||||||
The LMP_INC variable is used to include options that turn on ifdefs
|
The LMP_INC variable is used to include options that turn on ifdefs
|
||||||
within the LAMMPS code. The options that are currently recogized are:
|
within the LAMMPS code. The options that are currently recognized are:
|
||||||
|
|
||||||
-DLAMMPS_GZIP
|
-DLAMMPS_GZIP
|
||||||
-DLAMMPS_JPEG
|
-DLAMMPS_JPEG
|
||||||
|
@ -682,7 +682,7 @@ various make commands that can be used to manipulate packages.
|
||||||
If you use a command in a LAMMPS input script that is part of a
|
If you use a command in a LAMMPS input script that is part of a
|
||||||
package, you must have built LAMMPS with that package, else you will
|
package, you must have built LAMMPS with that package, else you will
|
||||||
get an error that the style is invalid or the command is unknown.
|
get an error that the style is invalid or the command is unknown.
|
||||||
Every command's doc page specfies if it is part of a package. You can
|
Every command's doc page specifies if it is part of a package. You can
|
||||||
also type
|
also type
|
||||||
|
|
||||||
lmp_machine -h :pre
|
lmp_machine -h :pre
|
||||||
|
@ -1416,8 +1416,8 @@ LAMMPS is compiled with CUDA=yes.
|
||||||
numa Nm :pre
|
numa Nm :pre
|
||||||
|
|
||||||
This option is only relevant when using pthreads with hwloc support.
|
This option is only relevant when using pthreads with hwloc support.
|
||||||
In this case Nm defines the number of NUMA regions (typicaly sockets)
|
In this case Nm defines the number of NUMA regions (typically sockets)
|
||||||
on a node which will be utilizied by a single MPI rank. By default Nm
|
on a node which will be utilized by a single MPI rank. By default Nm
|
||||||
= 1. If this option is used the total number of worker-threads per
|
= 1. If this option is used the total number of worker-threads per
|
||||||
MPI rank is threads*numa. Currently it is always almost better to
|
MPI rank is threads*numa. Currently it is always almost better to
|
||||||
assign at least one MPI rank per NUMA region, and leave numa set to
|
assign at least one MPI rank per NUMA region, and leave numa set to
|
||||||
|
@ -1481,7 +1481,7 @@ replica runs on on one or a few processors. Note that with MPI
|
||||||
installed on a machine (e.g. your desktop), you can run on more
|
installed on a machine (e.g. your desktop), you can run on more
|
||||||
(virtual) processors than you have physical processors.
|
(virtual) processors than you have physical processors.
|
||||||
|
|
||||||
To run multiple independent simulatoins from one input script, using
|
To run multiple independent simulations from one input script, using
|
||||||
multiple partitions, see "Section 6.4"_Section_howto.html#howto_4
|
multiple partitions, see "Section 6.4"_Section_howto.html#howto_4
|
||||||
of the manual. World- and universe-style "variables"_variable.html
|
of the manual. World- and universe-style "variables"_variable.html
|
||||||
are useful in this context.
|
are useful in this context.
|
||||||
|
@ -1760,7 +1760,7 @@ The first section provides a global loop timing summary. The {loop time}
|
||||||
is the total wall time for the section. The {Performance} line is
|
is the total wall time for the section. The {Performance} line is
|
||||||
provided for convenience to help predicting the number of loop
|
provided for convenience to help predicting the number of loop
|
||||||
continuations required and for comparing performance with other,
|
continuations required and for comparing performance with other,
|
||||||
similar MD codes. The {CPU use} line provides the CPU utilzation per
|
similar MD codes. The {CPU use} line provides the CPU utilization per
|
||||||
MPI task; it should be close to 100% times the number of OpenMP
|
MPI task; it should be close to 100% times the number of OpenMP
|
||||||
threads (or 1 of no OpenMP). Lower numbers correspond to delays due
|
threads (or 1 of no OpenMP). Lower numbers correspond to delays due
|
||||||
to file I/O or insufficient thread utilization.
|
to file I/O or insufficient thread utilization.
|
||||||
|
|
|
@ -27,7 +27,7 @@
|
||||||
syntax</a></h2>
|
syntax</a></h2>
|
||||||
<p>fix_modify AtC consistent_fe_initialization <on | off></p>
|
<p>fix_modify AtC consistent_fe_initialization <on | off></p>
|
||||||
<ul>
|
<ul>
|
||||||
<li><on|off> = switch to activiate/deactiviate the intial setting of FE intrinsic field to match the projected MD field </li>
|
<li><on|off> = switch to activiate/deactiviate the initial setting of FE intrinsic field to match the projected MD field </li>
|
||||||
</ul>
|
</ul>
|
||||||
<h2><a class="anchor" id="examples">
|
<h2><a class="anchor" id="examples">
|
||||||
examples</a></h2>
|
examples</a></h2>
|
||||||
|
|
|
@ -20,7 +20,7 @@ coprocessors via offloading neighbor list and non-bonded force
|
||||||
calculations to the Phi. The same C++ code is used in both cases.
|
calculations to the Phi. The same C++ code is used in both cases.
|
||||||
When offloading to a coprocessor from a CPU, the same routine is run
|
When offloading to a coprocessor from a CPU, the same routine is run
|
||||||
twice, once on the CPU and once with an offload flag. This allows
|
twice, once on the CPU and once with an offload flag. This allows
|
||||||
LAMMPS to run on the CPU cores and coprocessor cores simulataneously.
|
LAMMPS to run on the CPU cores and coprocessor cores simultaneously.
|
||||||
|
|
||||||
[Currently Available USER-INTEL Styles:]
|
[Currently Available USER-INTEL Styles:]
|
||||||
|
|
||||||
|
@ -115,7 +115,7 @@ coprocessor and an Intel compiler are required. For this, the
|
||||||
recommended version of the Intel compiler is 14.0.1.106 or
|
recommended version of the Intel compiler is 14.0.1.106 or
|
||||||
versions 15.0.2.044 and higher.
|
versions 15.0.2.044 and higher.
|
||||||
|
|
||||||
Although any compiler can be used with the USER-INTEL pacakge,
|
Although any compiler can be used with the USER-INTEL package,
|
||||||
currently, vectorization directives are disabled by default when
|
currently, vectorization directives are disabled by default when
|
||||||
not using Intel compilers due to lack of standard support and
|
not using Intel compilers due to lack of standard support and
|
||||||
observations of decreased performance. The OpenMP standard now
|
observations of decreased performance. The OpenMP standard now
|
||||||
|
|
|
@ -217,7 +217,7 @@ best performance its CCFLAGS setting should use -O3 and have a
|
||||||
KOKKOS_ARCH setting that matches the compute capability of your NVIDIA
|
KOKKOS_ARCH setting that matches the compute capability of your NVIDIA
|
||||||
hardware and software installation, e.g. KOKKOS_ARCH=Kepler30. Note
|
hardware and software installation, e.g. KOKKOS_ARCH=Kepler30. Note
|
||||||
the minimal required compute capability is 2.0, but this will give
|
the minimal required compute capability is 2.0, but this will give
|
||||||
signicantly reduced performance compared to Kepler generation GPUs
|
significantly reduced performance compared to Kepler generation GPUs
|
||||||
with compute capability 3.x. For the LINK setting, "nvcc" should not
|
with compute capability 3.x. For the LINK setting, "nvcc" should not
|
||||||
be used; instead use g++ or another compiler suitable for linking C++
|
be used; instead use g++ or another compiler suitable for linking C++
|
||||||
applications. Often you will want to use your MPI compiler wrapper
|
applications. Often you will want to use your MPI compiler wrapper
|
||||||
|
|
|
@ -81,7 +81,7 @@ LAMMPS"_Section_start.html#start_3 section for more info on packages.
|
||||||
|
|
||||||
Unlike other angle styles, the hybrid angle style does not store angle
|
Unlike other angle styles, the hybrid angle style does not store angle
|
||||||
coefficient info for individual sub-styles in a "binary restart
|
coefficient info for individual sub-styles in a "binary restart
|
||||||
files"_restart.html. Thus when retarting a simulation from a restart
|
files"_restart.html. Thus when restarting a simulation from a restart
|
||||||
file, you need to re-specify angle_coeff commands.
|
file, you need to re-specify angle_coeff commands.
|
||||||
|
|
||||||
[Related commands:]
|
[Related commands:]
|
||||||
|
|
|
@ -103,7 +103,7 @@ turns off the {first} option.
|
||||||
|
|
||||||
It is OK to use the {first} keyword with a group that has not yet been
|
It is OK to use the {first} keyword with a group that has not yet been
|
||||||
defined, e.g. to use the atom_modify first command at the beginning of
|
defined, e.g. to use the atom_modify first command at the beginning of
|
||||||
your input script. LAMMPS does not use the group until a simullation
|
your input script. LAMMPS does not use the group until a simulation
|
||||||
is run.
|
is run.
|
||||||
|
|
||||||
The {sort} keyword turns on a spatial sorting or reordering of atoms
|
The {sort} keyword turns on a spatial sorting or reordering of atoms
|
||||||
|
@ -116,7 +116,7 @@ various other factors. As a general rule, sorting is typically more
|
||||||
effective at speeding up simulations of liquids as opposed to solids.
|
effective at speeding up simulations of liquids as opposed to solids.
|
||||||
In tests we have done, the speed-up can range from zero to 3-4x.
|
In tests we have done, the speed-up can range from zero to 3-4x.
|
||||||
|
|
||||||
Reordering is peformed every {Nfreq} timesteps during a dynamics run
|
Reordering is performed every {Nfreq} timesteps during a dynamics run
|
||||||
or iterations during a minimization. More precisely, reordering
|
or iterations during a minimization. More precisely, reordering
|
||||||
occurs at the first reneighboring that occurs after the target
|
occurs at the first reneighboring that occurs after the target
|
||||||
timestep. The reordering is performed locally by each processor,
|
timestep. The reordering is performed locally by each processor,
|
||||||
|
@ -130,7 +130,7 @@ the processor's 1d list of atoms.
|
||||||
The goal of this procedure is for atoms to put atoms close to each
|
The goal of this procedure is for atoms to put atoms close to each
|
||||||
other in the processor's one-dimensional list of atoms that are also
|
other in the processor's one-dimensional list of atoms that are also
|
||||||
near to each other spatially. This can improve cache performance when
|
near to each other spatially. This can improve cache performance when
|
||||||
pairwise intereractions and neighbor lists are computed. Note that if
|
pairwise interactions and neighbor lists are computed. Note that if
|
||||||
bins are too small, there will be few atoms/bin. Likewise if bins are
|
bins are too small, there will be few atoms/bin. Likewise if bins are
|
||||||
too large, there will be many atoms/bin. In both cases, the goal of
|
too large, there will be many atoms/bin. In both cases, the goal of
|
||||||
cache locality will be undermined.
|
cache locality will be undermined.
|
||||||
|
@ -138,7 +138,7 @@ cache locality will be undermined.
|
||||||
NOTE: Running a simulation with sorting on versus off should not
|
NOTE: Running a simulation with sorting on versus off should not
|
||||||
change the simulation results in a statistical sense. However, a
|
change the simulation results in a statistical sense. However, a
|
||||||
different ordering will induce round-off differences, which will lead
|
different ordering will induce round-off differences, which will lead
|
||||||
to diverging trajectories over time when comparing two simluations.
|
to diverging trajectories over time when comparing two simulations.
|
||||||
Various commands, particularly those which use random numbers
|
Various commands, particularly those which use random numbers
|
||||||
(e.g. "velocity create"_velocity.html, and "fix
|
(e.g. "velocity create"_velocity.html, and "fix
|
||||||
langevin"_fix_langevin.html), may generate (statistically identical)
|
langevin"_fix_langevin.html), may generate (statistically identical)
|
||||||
|
|
|
@ -149,7 +149,7 @@ Hydrodynamics. Both fluids and solids can be modeled. Particles
|
||||||
store the mass and volume of an integration point, a kernel diameter
|
store the mass and volume of an integration point, a kernel diameter
|
||||||
used for calculating the field variables (e.g. stress and deformation)
|
used for calculating the field variables (e.g. stress and deformation)
|
||||||
and a contact radius for calculating repulsive forces which prevent
|
and a contact radius for calculating repulsive forces which prevent
|
||||||
individual physical bodies from penetretating each other.
|
individual physical bodies from penetrating each other.
|
||||||
|
|
||||||
The {wavepacket} style is similar to {electron}, but the electrons may
|
The {wavepacket} style is similar to {electron}, but the electrons may
|
||||||
consist of several Gaussian wave packets, summed up with coefficients
|
consist of several Gaussian wave packets, summed up with coefficients
|
||||||
|
@ -165,7 +165,7 @@ For the {tri} style, the particles are planar triangles and each
|
||||||
stores a per-particle mass and size and orientation (i.e. the corner
|
stores a per-particle mass and size and orientation (i.e. the corner
|
||||||
points of the triangle).
|
points of the triangle).
|
||||||
|
|
||||||
The {template} style allows molecular topolgy (bonds,angles,etc) to be
|
The {template} style allows molecular topology (bonds,angles,etc) to be
|
||||||
defined via a molecule template using the "molecule"_molecule.html
|
defined via a molecule template using the "molecule"_molecule.html
|
||||||
command. The template stores one or more molecules with a single copy
|
command. The template stores one or more molecules with a single copy
|
||||||
of the topology info (bonds,angles,etc) of each. Individual atoms
|
of the topology info (bonds,angles,etc) of each. Individual atoms
|
||||||
|
|
|
@ -76,13 +76,13 @@ sub-domain sizes and shapes on-the-fly during a "run"_run.html.
|
||||||
|
|
||||||
Load-balancing is typically most useful if the particles in the
|
Load-balancing is typically most useful if the particles in the
|
||||||
simulation box have a spatially-varying density distribution or when
|
simulation box have a spatially-varying density distribution or when
|
||||||
the computational cost varies signficantly between different
|
the computational cost varies significantly between different
|
||||||
particles. E.g. a model of a vapor/liquid interface, or a solid with
|
particles. E.g. a model of a vapor/liquid interface, or a solid with
|
||||||
an irregular-shaped geometry containing void regions, or "hybrid pair
|
an irregular-shaped geometry containing void regions, or "hybrid pair
|
||||||
style simulations"_pair_hybrid.html which combine pair styles with
|
style simulations"_pair_hybrid.html which combine pair styles with
|
||||||
different computational cost. In these cases, the LAMMPS default of
|
different computational cost. In these cases, the LAMMPS default of
|
||||||
dividing the simulation box volume into a regular-spaced grid of 3d
|
dividing the simulation box volume into a regular-spaced grid of 3d
|
||||||
bricks, with one equal-volume sub-domain per procesor, may assign
|
bricks, with one equal-volume sub-domain per processor, may assign
|
||||||
numbers of particles per processor in a way that the computational
|
numbers of particles per processor in a way that the computational
|
||||||
effort varies significantly. This can lead to poor performance when
|
effort varies significantly. This can lead to poor performance when
|
||||||
the simulation is run in parallel.
|
the simulation is run in parallel.
|
||||||
|
@ -91,7 +91,7 @@ The balancing can be performed with or without per-particle weighting.
|
||||||
With no weighting, the balancing attempts to assign an equal number of
|
With no weighting, the balancing attempts to assign an equal number of
|
||||||
particles to each processor. With weighting, the balancing attempts
|
particles to each processor. With weighting, the balancing attempts
|
||||||
to assign an equal aggregate computational weight to each processor,
|
to assign an equal aggregate computational weight to each processor,
|
||||||
which typically inducces a different number of atoms assigned to each
|
which typically induces a different number of atoms assigned to each
|
||||||
processor. Details on the various weighting options and examples for
|
processor. Details on the various weighting options and examples for
|
||||||
how they can be used are "given below"_#weighted_balance.
|
how they can be used are "given below"_#weighted_balance.
|
||||||
|
|
||||||
|
@ -222,7 +222,7 @@ listed in ascending order. They represent the fractional position of
|
||||||
the cutting place. The left (or lower) edge of the box is 0.0, and
|
the cutting place. The left (or lower) edge of the box is 0.0, and
|
||||||
the right (or upper) edge is 1.0. Neither of these values is
|
the right (or upper) edge is 1.0. Neither of these values is
|
||||||
specified. Only the interior Ps-1 positions are specified. Thus is
|
specified. Only the interior Ps-1 positions are specified. Thus is
|
||||||
there are 2 procesors in the x dimension, you specify a single value
|
there are 2 processors in the x dimension, you specify a single value
|
||||||
such as 0.75, which would make the left processor's sub-domain 3x
|
such as 0.75, which would make the left processor's sub-domain 3x
|
||||||
larger than the right processor's sub-domain.
|
larger than the right processor's sub-domain.
|
||||||
|
|
||||||
|
@ -266,7 +266,7 @@ assigned, particles are migrated to their new owning processor, and
|
||||||
the balance procedure ends.
|
the balance procedure ends.
|
||||||
|
|
||||||
NOTE: At each rebalance operation, the bisectioning for each cutting
|
NOTE: At each rebalance operation, the bisectioning for each cutting
|
||||||
plane (line in 2d) typcially starts with low and high bounds separated
|
plane (line in 2d) typically starts with low and high bounds separated
|
||||||
by the extent of a processor's sub-domain in one dimension. The size
|
by the extent of a processor's sub-domain in one dimension. The size
|
||||||
of this bracketing region shrinks by 1/2 every iteration. Thus if
|
of this bracketing region shrinks by 1/2 every iteration. Thus if
|
||||||
{Niter} is specified as 10, the cutting plane will typically be
|
{Niter} is specified as 10, the cutting plane will typically be
|
||||||
|
@ -301,7 +301,7 @@ processors at each iteration.
|
||||||
That is the procedure for the first cut. Subsequent cuts are made
|
That is the procedure for the first cut. Subsequent cuts are made
|
||||||
recursively, in exactly the same manner. The subset of processors
|
recursively, in exactly the same manner. The subset of processors
|
||||||
assigned to each box make a new cut in the longest dimension of that
|
assigned to each box make a new cut in the longest dimension of that
|
||||||
box, splitting the box, the subset of processsors, and the particles
|
box, splitting the box, the subset of processors, and the particles
|
||||||
in the box in two. The recursion continues until every processor is
|
in the box in two. The recursion continues until every processor is
|
||||||
assigned a sub-box of the entire simulation domain, and owns the
|
assigned a sub-box of the entire simulation domain, and owns the
|
||||||
particles in that sub-box.
|
particles in that sub-box.
|
||||||
|
@ -368,7 +368,7 @@ of about 0.8 often results in the best performance, since the number
|
||||||
of neighbors is likely to overestimate the ideal weight.
|
of neighbors is likely to overestimate the ideal weight.
|
||||||
|
|
||||||
This weight style is useful for systems where there are different
|
This weight style is useful for systems where there are different
|
||||||
cutoffs used for different pairs of interations, or the density
|
cutoffs used for different pairs of interactions, or the density
|
||||||
fluctuates, or a large number of particles are in the vicinity of a
|
fluctuates, or a large number of particles are in the vicinity of a
|
||||||
wall, or a combination of these effects. If a simulation uses
|
wall, or a combination of these effects. If a simulation uses
|
||||||
multiple neighbor lists, this weight style will use the first suitable
|
multiple neighbor lists, this weight style will use the first suitable
|
||||||
|
@ -402,7 +402,7 @@ decrease the weights so that the ratio of max weight to min weight
|
||||||
decreases by {factor}. In both cases the intermediate weight values
|
decreases by {factor}. In both cases the intermediate weight values
|
||||||
increase/decrease proportionally as well. A value = 1.0 has no effect
|
increase/decrease proportionally as well. A value = 1.0 has no effect
|
||||||
on the {time} weights. As a rule of thumb, effective values to use
|
on the {time} weights. As a rule of thumb, effective values to use
|
||||||
are typicall between 0.5 and 1.2. Note that the timer quantities
|
are typically between 0.5 and 1.2. Note that the timer quantities
|
||||||
mentioned above can be affected by communication which occurs in the
|
mentioned above can be affected by communication which occurs in the
|
||||||
middle of the operations, e.g. pair styles with intermediate exchange
|
middle of the operations, e.g. pair styles with intermediate exchange
|
||||||
of data witin the force computation, and likewise for KSpace solves.
|
of data witin the force computation, and likewise for KSpace solves.
|
||||||
|
|
|
@ -82,7 +82,7 @@ internal stress that induces fragmentation :ul
|
||||||
then the interaction between pairs of particles is likely to be more
|
then the interaction between pairs of particles is likely to be more
|
||||||
complex than the summation of simple sub-particle interactions. An
|
complex than the summation of simple sub-particle interactions. An
|
||||||
example is contact or frictional forces between particles with planar
|
example is contact or frictional forces between particles with planar
|
||||||
sufaces that inter-penetrate.
|
surfaces that inter-penetrate.
|
||||||
|
|
||||||
These are additional LAMMPS commands that can be used with body
|
These are additional LAMMPS commands that can be used with body
|
||||||
particles of different styles
|
particles of different styles
|
||||||
|
@ -105,7 +105,7 @@ in the sections below.
|
||||||
|
|
||||||
The {nparticle} body style represents body particles as a rigid body
|
The {nparticle} body style represents body particles as a rigid body
|
||||||
with a variable number N of sub-particles. It is provided as a
|
with a variable number N of sub-particles. It is provided as a
|
||||||
vanillia, prototypical example of a body particle, although as
|
vanilla, prototypical example of a body particle, although as
|
||||||
mentioned above, the "fix rigid"_fix_rigid.html command already
|
mentioned above, the "fix rigid"_fix_rigid.html command already
|
||||||
duplicates its functionality.
|
duplicates its functionality.
|
||||||
|
|
||||||
|
|
|
@ -64,7 +64,7 @@ LAMMPS"_Section_start.html#start_3 section for more info on packages.
|
||||||
|
|
||||||
Unlike other bond styles, the hybrid bond style does not store bond
|
Unlike other bond styles, the hybrid bond style does not store bond
|
||||||
coefficient info for individual sub-styles in a "binary restart
|
coefficient info for individual sub-styles in a "binary restart
|
||||||
files"_restart.html. Thus when retarting a simulation from a restart
|
files"_restart.html. Thus when restarting a simulation from a restart
|
||||||
file, you need to re-specify bond_coeff commands.
|
file, you need to re-specify bond_coeff commands.
|
||||||
|
|
||||||
[Related commands:]
|
[Related commands:]
|
||||||
|
|
|
@ -258,8 +258,8 @@ command.
|
||||||
:line
|
:line
|
||||||
|
|
||||||
The {ortho} and {triclinic} keywords convert the simulation box to be
|
The {ortho} and {triclinic} keywords convert the simulation box to be
|
||||||
orthogonal or triclinic (non-orthongonal). See "this
|
orthogonal or triclinic (non-orthogonal). See "this
|
||||||
section"_Section_howto#howto_13 for a discussion of how non-orthongal
|
section"_Section_howto#howto_13 for a discussion of how non-orthogonal
|
||||||
boxes are represented in LAMMPS.
|
boxes are represented in LAMMPS.
|
||||||
|
|
||||||
The simulation box is defined as either orthogonal or triclinic when
|
The simulation box is defined as either orthogonal or triclinic when
|
||||||
|
|
|
@ -39,7 +39,7 @@ sizes and shapes. Again there is one tile per processor. To acquire
|
||||||
information for nearby atoms, communication must now be done with a
|
information for nearby atoms, communication must now be done with a
|
||||||
more complex pattern of neighboring processors.
|
more complex pattern of neighboring processors.
|
||||||
|
|
||||||
Note that this command does not actually define a partitoining of the
|
Note that this command does not actually define a partitioning of the
|
||||||
simulation box (a domain decomposition), rather it determines what
|
simulation box (a domain decomposition), rather it determines what
|
||||||
kinds of decompositions are allowed and the pattern of communication
|
kinds of decompositions are allowed and the pattern of communication
|
||||||
used to enable the decomposition. A decomposition is created when the
|
used to enable the decomposition. A decomposition is created when the
|
||||||
|
|
|
@ -22,7 +22,7 @@ compute 1 fluid angmom/chunk molchunk :pre
|
||||||
|
|
||||||
[Description:]
|
[Description:]
|
||||||
|
|
||||||
Define a computation that calculates the angular momemtum of multiple
|
Define a computation that calculates the angular momentum of multiple
|
||||||
chunks of atoms.
|
chunks of atoms.
|
||||||
|
|
||||||
In LAMMPS, chunks are collections of atoms defined by a "compute
|
In LAMMPS, chunks are collections of atoms defined by a "compute
|
||||||
|
|
|
@ -386,7 +386,7 @@ If {compress yes} is set, and the {compress} keyword comes before the
|
||||||
{limit} keyword, the compression operation is performed first, as
|
{limit} keyword, the compression operation is performed first, as
|
||||||
described below, which resets {Nchunk}. The {limit} keyword is then
|
described below, which resets {Nchunk}. The {limit} keyword is then
|
||||||
applied to the new {Nchunk} value, exactly as described in the
|
applied to the new {Nchunk} value, exactly as described in the
|
||||||
preceeding paragraph. Note that in this case, all atoms will end up
|
preceding paragraph. Note that in this case, all atoms will end up
|
||||||
with chunk IDs <= {Nc}, but their original values (e.g. molecule ID or
|
with chunk IDs <= {Nc}, but their original values (e.g. molecule ID or
|
||||||
compute/fix/variable value) may have been > {Nc}, because of the
|
compute/fix/variable value) may have been > {Nc}, because of the
|
||||||
compression operation.
|
compression operation.
|
||||||
|
|
|
@ -42,7 +42,7 @@ performed on mono-component systems.
|
||||||
|
|
||||||
The CNA calculation can be sensitive to the specified cutoff value.
|
The CNA calculation can be sensitive to the specified cutoff value.
|
||||||
You should insure the appropriate nearest neighbors of an atom are
|
You should insure the appropriate nearest neighbors of an atom are
|
||||||
found within the cutoff distance for the presumed crystal strucure.
|
found within the cutoff distance for the presumed crystal structure.
|
||||||
E.g. 12 nearest neighbor for perfect FCC and HCP crystals, 14 nearest
|
E.g. 12 nearest neighbor for perfect FCC and HCP crystals, 14 nearest
|
||||||
neighbors for perfect BCC crystals. These formulas can be used to
|
neighbors for perfect BCC crystals. These formulas can be used to
|
||||||
obtain a good cutoff distance:
|
obtain a good cutoff distance:
|
||||||
|
|
|
@ -25,7 +25,7 @@ Define a computation that calculates the center-of-mass of the group
|
||||||
of atoms, including all effects due to atoms passing thru periodic
|
of atoms, including all effects due to atoms passing thru periodic
|
||||||
boundaries.
|
boundaries.
|
||||||
|
|
||||||
A vector of three quantites is calculated by this compute, which
|
A vector of three quantities is calculated by this compute, which
|
||||||
are the x,y,z coordinates of the center of mass.
|
are the x,y,z coordinates of the center of mass.
|
||||||
|
|
||||||
NOTE: The coordinates of an atom contribute to the center-of-mass in
|
NOTE: The coordinates of an atom contribute to the center-of-mass in
|
||||||
|
|
|
@ -47,7 +47,7 @@ any command that uses per-atom values from a compute as input. See
|
||||||
"Section 6.15"_Section_howto.html#howto_15 for an overview of
|
"Section 6.15"_Section_howto.html#howto_15 for an overview of
|
||||||
LAMMPS output options.
|
LAMMPS output options.
|
||||||
|
|
||||||
The per-atom vector values are unitlesss numbers (damage) >= 0.0.
|
The per-atom vector values are unitless numbers (damage) >= 0.0.
|
||||||
|
|
||||||
[Restrictions:]
|
[Restrictions:]
|
||||||
|
|
||||||
|
|
|
@ -50,7 +50,7 @@ This compute calculates a per-atom vector, which can be accessed by
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
Section_howto 15 for an overview of LAMMPS output options.
|
Section_howto 15 for an overview of LAMMPS output options.
|
||||||
|
|
||||||
The per-atom vector values are unitlesss numbers (theta) >= 0.0.
|
The per-atom vector values are unitless numbers (theta) >= 0.0.
|
||||||
|
|
||||||
[Restrictions:]
|
[Restrictions:]
|
||||||
|
|
||||||
|
|
|
@ -25,7 +25,7 @@ Define a computation that calculates the current displacement of each
|
||||||
atom in the group from its original coordinates, including all effects
|
atom in the group from its original coordinates, including all effects
|
||||||
due to atoms passing thru periodic boundaries.
|
due to atoms passing thru periodic boundaries.
|
||||||
|
|
||||||
A vector of four quantites per atom is calculated by this compute.
|
A vector of four quantities per atom is calculated by this compute.
|
||||||
The first 3 elements of the vector are the dx,dy,dz displacements.
|
The first 3 elements of the vector are the dx,dy,dz displacements.
|
||||||
The 4th component is the total displacement, i.e. sqrt(dx*dx + dy*dy +
|
The 4th component is the total displacement, i.e. sqrt(dx*dx + dy*dy +
|
||||||
dz*dz).
|
dz*dz).
|
||||||
|
|
|
@ -37,7 +37,7 @@ further than the threshold distance.
|
||||||
NOTE: If the system is undergoing significant center-of-mass motion,
|
NOTE: If the system is undergoing significant center-of-mass motion,
|
||||||
due to thermal motion, an external force, or an initial net momentum,
|
due to thermal motion, an external force, or an initial net momentum,
|
||||||
then this compute will not be able to distinguish that motion from
|
then this compute will not be able to distinguish that motion from
|
||||||
local atom displacements and may generate "false postives."
|
local atom displacements and may generate "false positives."
|
||||||
|
|
||||||
[Output info:]
|
[Output info:]
|
||||||
|
|
||||||
|
|
|
@ -33,7 +33,7 @@ passing thru periodic boundaries. For computation of the non-Gaussian
|
||||||
parameter of mean-squared displacement, see the "compute
|
parameter of mean-squared displacement, see the "compute
|
||||||
msd/nongauss"_compute_msd_nongauss.html command.
|
msd/nongauss"_compute_msd_nongauss.html command.
|
||||||
|
|
||||||
A vector of four quantites is calculated by this compute. The first 3
|
A vector of four quantities is calculated by this compute. The first 3
|
||||||
elements of the vector are the squared dx,dy,dz displacements, summed
|
elements of the vector are the squared dx,dy,dz displacements, summed
|
||||||
and averaged over atoms in the group. The 4th element is the total
|
and averaged over atoms in the group. The 4th element is the total
|
||||||
squared displacement, i.e. (dx*dx + dy*dy + dz*dz), summed and
|
squared displacement, i.e. (dx*dx + dy*dy + dz*dz), summed and
|
||||||
|
|
|
@ -35,7 +35,7 @@ chunk/atom"_compute_chunk_atom.html doc page and "Section
|
||||||
defined and examples of how they can be used to measure properties of
|
defined and examples of how they can be used to measure properties of
|
||||||
a system.
|
a system.
|
||||||
|
|
||||||
Four quantites are calculated by this compute for each chunk. The
|
Four quantities are calculated by this compute for each chunk. The
|
||||||
first 3 quantities are the squared dx,dy,dz displacements of the
|
first 3 quantities are the squared dx,dy,dz displacements of the
|
||||||
center-of-mass. The 4th component is the total squared displacement,
|
center-of-mass. The 4th component is the total squared displacement,
|
||||||
i.e. (dx*dx + dy*dy + dz*dz) of the center-of-mass. These
|
i.e. (dx*dx + dy*dy + dz*dz) of the center-of-mass. These
|
||||||
|
|
|
@ -30,12 +30,12 @@ Define a computation that calculates the mean-squared displacement
|
||||||
(MSD) and non-Gaussian parameter (NGP) of the group of atoms,
|
(MSD) and non-Gaussian parameter (NGP) of the group of atoms,
|
||||||
including all effects due to atoms passing thru periodic boundaries.
|
including all effects due to atoms passing thru periodic boundaries.
|
||||||
|
|
||||||
A vector of three quantites is calculated by this compute. The first
|
A vector of three quantities is calculated by this compute. The first
|
||||||
element of the vector is the total squared dx,dy,dz displacements
|
element of the vector is the total squared dx,dy,dz displacements
|
||||||
drsquared = (dx*dx + dy*dy + dz*dz) of atoms, and the second is the
|
drsquared = (dx*dx + dy*dy + dz*dz) of atoms, and the second is the
|
||||||
fourth power of these displacements drfourth = (dx*dx + dy*dy +
|
fourth power of these displacements drfourth = (dx*dx + dy*dy +
|
||||||
dz*dz)*(dx*dx + dy*dy + dz*dz), summed and averaged over atoms in the
|
dz*dz)*(dx*dx + dy*dy + dz*dz), summed and averaged over atoms in the
|
||||||
group. The 3rd component is the nonGaussian diffusion paramter NGP =
|
group. The 3rd component is the nonGaussian diffusion parameter NGP =
|
||||||
3*drfourth/(5*drsquared*drsquared), i.e.
|
3*drfourth/(5*drsquared*drsquared), i.e.
|
||||||
|
|
||||||
:c,image(Eqs/compute_msd_nongauss.jpg)
|
:c,image(Eqs/compute_msd_nongauss.jpg)
|
||||||
|
|
|
@ -43,7 +43,7 @@ style van der Waals interaction or not) is tallied in {evdwl}. If
|
||||||
as a global scalar by this compute. This is useful when using
|
as a global scalar by this compute. This is useful when using
|
||||||
"pair_style hybrid"_pair_hybrid.html if you want to know the portion
|
"pair_style hybrid"_pair_hybrid.html if you want to know the portion
|
||||||
of the total energy contributed by one sub-style. If {evalue} is
|
of the total energy contributed by one sub-style. If {evalue} is
|
||||||
specfied as {evdwl} or {ecoul}, then just that portion of the energy
|
specified as {evdwl} or {ecoul}, then just that portion of the energy
|
||||||
is stored as a global scalar.
|
is stored as a global scalar.
|
||||||
|
|
||||||
NOTE: The energy returned by the {evdwl} keyword does not include tail
|
NOTE: The energy returned by the {evdwl} keyword does not include tail
|
||||||
|
|
|
@ -44,7 +44,7 @@ This compute calculates a per-atom vector, which can be accessed by
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
Section_howto 15 for an overview of LAMMPS output options.
|
Section_howto 15 for an overview of LAMMPS output options.
|
||||||
|
|
||||||
The per-atom vector values are unitlesss numbers (lambda) >= 0.0.
|
The per-atom vector values are unitless numbers (lambda) >= 0.0.
|
||||||
|
|
||||||
[Restrictions:]
|
[Restrictions:]
|
||||||
|
|
||||||
|
|
|
@ -73,7 +73,7 @@ post-process a dump file to calculate it. This is because using the
|
||||||
which may slow down your simulation. If you specify a {Rcut} <= force
|
which may slow down your simulation. If you specify a {Rcut} <= force
|
||||||
cutoff, you will force an additional neighbor list to be built at
|
cutoff, you will force an additional neighbor list to be built at
|
||||||
every timestep this command is invoked (or every reneighboring
|
every timestep this command is invoked (or every reneighboring
|
||||||
timestep, whichever is less frequent), which is inefficent. LAMMPS
|
timestep, whichever is less frequent), which is inefficient. LAMMPS
|
||||||
will warn you if this is the case. If you specify a {Rcut} > force
|
will warn you if this is the case. If you specify a {Rcut} > force
|
||||||
cutoff, you must insure ghost atom information out to {Rcut} + {skin}
|
cutoff, you must insure ghost atom information out to {Rcut} + {skin}
|
||||||
is communicated, via the "comm_modify cutoff"_comm_modify.html
|
is communicated, via the "comm_modify cutoff"_comm_modify.html
|
||||||
|
|
|
@ -93,7 +93,7 @@ parameters will denote the z1=h, z2=k, and z3=l (in a global since)
|
||||||
zone axis of an intersecting Ewald sphere. Diffraction intensities
|
zone axis of an intersecting Ewald sphere. Diffraction intensities
|
||||||
will only be computed at the intersection of the reciprocal lattice
|
will only be computed at the intersection of the reciprocal lattice
|
||||||
mesh and a {dR_Ewald} thick surface of the Ewald sphere. See the
|
mesh and a {dR_Ewald} thick surface of the Ewald sphere. See the
|
||||||
example 3D intestiety data and the intersection of a \[010\] zone axis
|
example 3D intensity data and the intersection of a \[010\] zone axis
|
||||||
in the below image.
|
in the below image.
|
||||||
|
|
||||||
:c,image(JPG/saed_ewald_intersect_small.jpg,JPG/saed_ewald_intersect.jpg)
|
:c,image(JPG/saed_ewald_intersect_small.jpg,JPG/saed_ewald_intersect.jpg)
|
||||||
|
|
|
@ -208,7 +208,7 @@ This compute also optionally calculates a global array, if one or more
|
||||||
of the optional values are specified. The number of rows in the array
|
of the optional values are specified. The number of rows in the array
|
||||||
= the number of chunks {Nchunk} as calculated by the specified
|
= the number of chunks {Nchunk} as calculated by the specified
|
||||||
"compute chunk/atom"_compute_chunk_atom.html command. The number of
|
"compute chunk/atom"_compute_chunk_atom.html command. The number of
|
||||||
columns is the number of specifed values (1 or more). These values
|
columns is the number of specified values (1 or more). These values
|
||||||
can be accessed by any command that uses global array values from a
|
can be accessed by any command that uses global array values from a
|
||||||
compute as input. Again, see "Section
|
compute as input. Again, see "Section
|
||||||
6.15"_Section_howto.html#howto_15 for an overview of LAMMPS output
|
6.15"_Section_howto.html#howto_15 for an overview of LAMMPS output
|
||||||
|
|
|
@ -118,7 +118,7 @@ needed, the subtracted degrees-of-freedom can be altered using the
|
||||||
|
|
||||||
NOTE: When using the {out} keyword with a value of {bin}, the
|
NOTE: When using the {out} keyword with a value of {bin}, the
|
||||||
calculated temperature for each bin does not include the
|
calculated temperature for each bin does not include the
|
||||||
degrees-of-freedom adjustment described in the preceeding paragraph,
|
degrees-of-freedom adjustment described in the preceding paragraph,
|
||||||
for fixes that constrain molecular motion. It does include the
|
for fixes that constrain molecular motion. It does include the
|
||||||
adjustment due to the {extra} option, which is applied to each bin.
|
adjustment due to the {extra} option, which is applied to each bin.
|
||||||
|
|
||||||
|
|
|
@ -27,7 +27,7 @@ function (VACF), averaged over a group of atoms. Each atom's
|
||||||
contribution to the VACF is its current velocity vector dotted into
|
contribution to the VACF is its current velocity vector dotted into
|
||||||
its initial velocity vector at the time the compute was specified.
|
its initial velocity vector at the time the compute was specified.
|
||||||
|
|
||||||
A vector of four quantites is calculated by this compute. The first 3
|
A vector of four quantities is calculated by this compute. The first 3
|
||||||
elements of the vector are vx * vx0 (and similarly for the y and z
|
elements of the vector are vx * vx0 (and similarly for the y and z
|
||||||
components), summed and averaged over atoms in the group. Vx is the
|
components), summed and averaged over atoms in the group. Vx is the
|
||||||
current x-component of velocity for the atom, vx0 is the initial
|
current x-component of velocity for the atom, vx0 is the initial
|
||||||
|
|
|
@ -101,7 +101,7 @@ positions.
|
||||||
For the {random} style, N particles are added to the system at
|
For the {random} style, N particles are added to the system at
|
||||||
randomly generated coordinates, which can be useful for generating an
|
randomly generated coordinates, which can be useful for generating an
|
||||||
amorphous system. The particles are created one by one using the
|
amorphous system. The particles are created one by one using the
|
||||||
speficied random number {seed}, resulting in the same set of particles
|
specified random number {seed}, resulting in the same set of particles
|
||||||
coordinates, independent of how many processors are being used in the
|
coordinates, independent of how many processors are being used in the
|
||||||
simulation. If the {region-ID} argument is specified as NULL, then
|
simulation. If the {region-ID} argument is specified as NULL, then
|
||||||
the created particles will be anywhere in the simulation box. If a
|
the created particles will be anywhere in the simulation box. If a
|
||||||
|
|
|
@ -82,7 +82,7 @@ LAMMPS"_Section_start.html#start_3 section for more info on packages.
|
||||||
|
|
||||||
Unlike other dihedral styles, the hybrid dihedral style does not store
|
Unlike other dihedral styles, the hybrid dihedral style does not store
|
||||||
dihedral coefficient info for individual sub-styles in a "binary
|
dihedral coefficient info for individual sub-styles in a "binary
|
||||||
restart files"_restart.html. Thus when retarting a simulation from a
|
restart files"_restart.html. Thus when restarting a simulation from a
|
||||||
restart file, you need to re-specify dihedral_coeff commands.
|
restart file, you need to re-specify dihedral_coeff commands.
|
||||||
|
|
||||||
[Related commands:]
|
[Related commands:]
|
||||||
|
|
|
@ -225,7 +225,7 @@ This bounding box is convenient for many visualization programs. The
|
||||||
meaning of the 6 character flags for "xx yy zz" is the same as above.
|
meaning of the 6 character flags for "xx yy zz" is the same as above.
|
||||||
|
|
||||||
Note that the first two numbers on each line are now xlo_bound instead
|
Note that the first two numbers on each line are now xlo_bound instead
|
||||||
of xlo, etc, since they repesent a bounding box. See "this
|
of xlo, etc, since they represent a bounding box. See "this
|
||||||
section"_Section_howto.html#howto_12 of the doc pages for a geometric
|
section"_Section_howto.html#howto_12 of the doc pages for a geometric
|
||||||
description of triclinic boxes, as defined by LAMMPS, simple formulas
|
description of triclinic boxes, as defined by LAMMPS, simple formulas
|
||||||
for how the 6 bounding box extents (xlo_bound,xhi_bound,etc) are
|
for how the 6 bounding box extents (xlo_bound,xhi_bound,etc) are
|
||||||
|
|
|
@ -237,7 +237,7 @@ diameter, which can be used as the {diameter} setting.
|
||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
The various kewords listed above control how the image is rendered.
|
The various keywords listed above control how the image is rendered.
|
||||||
As listed below, all of the keywords have defaults, most of which you
|
As listed below, all of the keywords have defaults, most of which you
|
||||||
will likely not need to change. The "dump modify"_dump_modify.html
|
will likely not need to change. The "dump modify"_dump_modify.html
|
||||||
also has options specific to the dump image style, particularly for
|
also has options specific to the dump image style, particularly for
|
||||||
|
@ -442,7 +442,7 @@ degrees.
|
||||||
|
|
||||||
The {center} keyword determines the point in simulation space that
|
The {center} keyword determines the point in simulation space that
|
||||||
will be at the center of the image. {Cx}, {Cy}, and {Cz} are
|
will be at the center of the image. {Cx}, {Cy}, and {Cz} are
|
||||||
speficied as fractions of the box dimensions, so that (0.5,0.5,0.5) is
|
specified as fractions of the box dimensions, so that (0.5,0.5,0.5) is
|
||||||
the center of the simulation box. These values do not have to be
|
the center of the simulation box. These values do not have to be
|
||||||
between 0.0 and 1.0, if you want the simulation box to be offset from
|
between 0.0 and 1.0, if you want the simulation box to be offset from
|
||||||
the center of the image. Note, however, that if you choose strange
|
the center of the image. Note, however, that if you choose strange
|
||||||
|
@ -476,8 +476,8 @@ smaller. {Zfactor} must be a value > 0.0.
|
||||||
The {persp} keyword determines how much depth perspective is present
|
The {persp} keyword determines how much depth perspective is present
|
||||||
in the image. Depth perspective makes lines that are parallel in
|
in the image. Depth perspective makes lines that are parallel in
|
||||||
simulation space appear non-parallel in the image. A {pfactor} value
|
simulation space appear non-parallel in the image. A {pfactor} value
|
||||||
of 0.0 means that parallel lines will meet at infininty (1.0/pfactor),
|
of 0.0 means that parallel lines will meet at infinity (1.0/pfactor),
|
||||||
which is an orthographic rendering with no persepctive. A {pfactor}
|
which is an orthographic rendering with no perspective. A {pfactor}
|
||||||
value between 0.0 and 1.0 will introduce more perspective. A {pfactor}
|
value between 0.0 and 1.0 will introduce more perspective. A {pfactor}
|
||||||
value > 1 will create a highly skewed image with a large amount of
|
value > 1 will create a highly skewed image with a large amount of
|
||||||
perspective.
|
perspective.
|
||||||
|
|
|
@ -426,7 +426,7 @@ regions.
|
||||||
|
|
||||||
The {scale} keyword applies only to the dump {atom} style. A scale
|
The {scale} keyword applies only to the dump {atom} style. A scale
|
||||||
value of {yes} means atom coords are written in normalized units from
|
value of {yes} means atom coords are written in normalized units from
|
||||||
0.0 to 1.0 in each box dimension. If the simluation box is triclinic
|
0.0 to 1.0 in each box dimension. If the simulation box is triclinic
|
||||||
(tilted), then all atom coords will still be between 0.0 and 1.0. A
|
(tilted), then all atom coords will still be between 0.0 and 1.0. A
|
||||||
value of {no} means they are written in absolute distance units
|
value of {no} means they are written in absolute distance units
|
||||||
(e.g. Angstroms or sigma).
|
(e.g. Angstroms or sigma).
|
||||||
|
|
|
@ -301,7 +301,7 @@ sample values" divided by {Nrepeat}. In other words it is an average
|
||||||
of an average.
|
of an average.
|
||||||
|
|
||||||
If the {norm} setting is {none}, a similar computation as for the
|
If the {norm} setting is {none}, a similar computation as for the
|
||||||
{sample} seting is done, except the individual "average sample values"
|
{sample} setting is done, except the individual "average sample values"
|
||||||
are "summed sample values". A summed sample value is simply the chunk
|
are "summed sample values". A summed sample value is simply the chunk
|
||||||
value summed over atoms in the sample, without dividing by the number
|
value summed over atoms in the sample, without dividing by the number
|
||||||
of atoms in the sample. The output value for the chunk on the
|
of atoms in the sample. The output value for the chunk on the
|
||||||
|
|
|
@ -219,7 +219,7 @@ to {upper} then each input value is correlated with every succeeding
|
||||||
value. I.e. Cij = Vi*Vj, for i < j, so Npair = N*(N-1)/2. :l
|
value. I.e. Cij = Vi*Vj, for i < j, so Npair = N*(N-1)/2. :l
|
||||||
|
|
||||||
If {type} is set
|
If {type} is set
|
||||||
to {lower} then each input value is correlated with every preceeding
|
to {lower} then each input value is correlated with every preceding
|
||||||
value. I.e. Cij = Vi*Vj, for i > j, so Npair = N*(N-1)/2. :l
|
value. I.e. Cij = Vi*Vj, for i > j, so Npair = N*(N-1)/2. :l
|
||||||
|
|
||||||
If {type} is set to {auto/upper} then each input value is correlated
|
If {type} is set to {auto/upper} then each input value is correlated
|
||||||
|
|
|
@ -320,7 +320,7 @@ input values are averaged and {mode} = vector. The global array has #
|
||||||
of rows = length of the input vectors and # of columns = number of
|
of rows = length of the input vectors and # of columns = number of
|
||||||
inputs.
|
inputs.
|
||||||
|
|
||||||
If the fix prouduces a scalar or vector, then the scalar and each
|
If the fix produces a scalar or vector, then the scalar and each
|
||||||
element of the vector can be either "intensive" or "extensive",
|
element of the vector can be either "intensive" or "extensive",
|
||||||
depending on whether the values contributing to the scalar or vector
|
depending on whether the values contributing to the scalar or vector
|
||||||
element are "intensive" or "extensive". If the fix produces an array,
|
element are "intensive" or "extensive". If the fix produces an array,
|
||||||
|
|
|
@ -63,14 +63,14 @@ perform "static" balancing, before or between runs, see the
|
||||||
|
|
||||||
Load-balancing is typically most useful if the particles in the
|
Load-balancing is typically most useful if the particles in the
|
||||||
simulation box have a spatially-varying density distribution or
|
simulation box have a spatially-varying density distribution or
|
||||||
where the computational cost varies signficantly between different
|
where the computational cost varies significantly between different
|
||||||
atoms. E.g. a model of a vapor/liquid interface, or a solid with
|
atoms. E.g. a model of a vapor/liquid interface, or a solid with
|
||||||
an irregular-shaped geometry containing void regions, or
|
an irregular-shaped geometry containing void regions, or
|
||||||
"hybrid pair style simulations"_pair_hybrid.html which combine
|
"hybrid pair style simulations"_pair_hybrid.html which combine
|
||||||
pair styles with different computational cost. In these cases, the
|
pair styles with different computational cost. In these cases, the
|
||||||
LAMMPS default of dividing the simulation box volume into a
|
LAMMPS default of dividing the simulation box volume into a
|
||||||
regular-spaced grid of 3d bricks, with one equal-volume sub-domain
|
regular-spaced grid of 3d bricks, with one equal-volume sub-domain
|
||||||
per procesor, may assign numbers of particles per processor in a
|
per processor, may assign numbers of particles per processor in a
|
||||||
way that the computational effort varies significantly. This can
|
way that the computational effort varies significantly. This can
|
||||||
lead to poor performance when the simulation is run in parallel.
|
lead to poor performance when the simulation is run in parallel.
|
||||||
|
|
||||||
|
@ -78,7 +78,7 @@ The balancing can be performed with or without per-particle weighting.
|
||||||
With no weighting, the balancing attempts to assign an equal number of
|
With no weighting, the balancing attempts to assign an equal number of
|
||||||
particles to each processor. With weighting, the balancing attempts
|
particles to each processor. With weighting, the balancing attempts
|
||||||
to assign an equal aggregate computational weight to each processor,
|
to assign an equal aggregate computational weight to each processor,
|
||||||
which typically inducces a different number of atoms assigned to each
|
which typically induces a different number of atoms assigned to each
|
||||||
processor.
|
processor.
|
||||||
|
|
||||||
NOTE: The weighting options listed above are documented with the
|
NOTE: The weighting options listed above are documented with the
|
||||||
|
@ -216,7 +216,7 @@ for a single value, except that the bounds used for each bisectioning
|
||||||
take advantage of information from neighboring cuts if possible, as
|
take advantage of information from neighboring cuts if possible, as
|
||||||
well as counts of particles at the bounds on either side of each cuts,
|
well as counts of particles at the bounds on either side of each cuts,
|
||||||
which themselves were cuts in previous iterations. The latter is used
|
which themselves were cuts in previous iterations. The latter is used
|
||||||
to infer a density of pariticles near each of the current cuts. At
|
to infer a density of particles near each of the current cuts. At
|
||||||
each iteration, the count of particles on either side of each plane is
|
each iteration, the count of particles on either side of each plane is
|
||||||
tallied. If the counts do not match the target value for the plane,
|
tallied. If the counts do not match the target value for the plane,
|
||||||
the position of the cut is adjusted based on the local density. The
|
the position of the cut is adjusted based on the local density. The
|
||||||
|
@ -239,7 +239,7 @@ assigned, particles migrate to their new owning processor as part of
|
||||||
the normal reneighboring procedure.
|
the normal reneighboring procedure.
|
||||||
|
|
||||||
NOTE: At each rebalance operation, the bisectioning for each cutting
|
NOTE: At each rebalance operation, the bisectioning for each cutting
|
||||||
plane (line in 2d) typcially starts with low and high bounds separated
|
plane (line in 2d) typically starts with low and high bounds separated
|
||||||
by the extent of a processor's sub-domain in one dimension. The size
|
by the extent of a processor's sub-domain in one dimension. The size
|
||||||
of this bracketing region shrinks based on the local density, as
|
of this bracketing region shrinks based on the local density, as
|
||||||
described above, which should typically be 1/2 or more every
|
described above, which should typically be 1/2 or more every
|
||||||
|
@ -275,7 +275,7 @@ at each iteration.
|
||||||
That is the procedure for the first cut. Subsequent cuts are made
|
That is the procedure for the first cut. Subsequent cuts are made
|
||||||
recursively, in exactly the same manner. The subset of processors
|
recursively, in exactly the same manner. The subset of processors
|
||||||
assigned to each box make a new cut in the longest dimension of that
|
assigned to each box make a new cut in the longest dimension of that
|
||||||
box, splitting the box, the subset of processsors, and the atoms in
|
box, splitting the box, the subset of processors, and the atoms in
|
||||||
the box in two. The recursion continues until every processor is
|
the box in two. The recursion continues until every processor is
|
||||||
assigned a sub-box of the entire simulation domain, and owns the atoms
|
assigned a sub-box of the entire simulation domain, and owns the atoms
|
||||||
in that sub-box.
|
in that sub-box.
|
||||||
|
|
|
@ -79,8 +79,8 @@ part of bonds, angles, etc.
|
||||||
|
|
||||||
NOTE: One data structure that is not updated when a bond breaks are
|
NOTE: One data structure that is not updated when a bond breaks are
|
||||||
the molecule IDs stored by each atom. Even though one molecule
|
the molecule IDs stored by each atom. Even though one molecule
|
||||||
becomes two moleclues due to the broken bond, all atoms in both new
|
becomes two molecules due to the broken bond, all atoms in both new
|
||||||
moleclues retain their original molecule IDs.
|
molecules retain their original molecule IDs.
|
||||||
|
|
||||||
Computationally, each timestep this fix operates, it loops over all
|
Computationally, each timestep this fix operates, it loops over all
|
||||||
the bonds in the system and computes distances between pairs of bonded
|
the bonds in the system and computes distances between pairs of bonded
|
||||||
|
|
|
@ -118,8 +118,8 @@ of new bonds, angles, etc.
|
||||||
|
|
||||||
NOTE: One data structure that is not updated when a bond breaks are
|
NOTE: One data structure that is not updated when a bond breaks are
|
||||||
the molecule IDs stored by each atom. Even though two molecules
|
the molecule IDs stored by each atom. Even though two molecules
|
||||||
become one moleclue due to the created bond, all atoms in the new
|
become one molecule due to the created bond, all atoms in the new
|
||||||
moleclue retain their original molecule IDs.
|
molecule retain their original molecule IDs.
|
||||||
|
|
||||||
If the {atype} keyword is used and if an angle potential is defined
|
If the {atype} keyword is used and if an angle potential is defined
|
||||||
via the "angle_style"_angle_style.html command, then any new 3-body
|
via the "angle_style"_angle_style.html command, then any new 3-body
|
||||||
|
|
|
@ -168,7 +168,7 @@ This fix is part of the MC package. It is only enabled if LAMMPS was
|
||||||
built with that package. See the "Making
|
built with that package. See the "Making
|
||||||
LAMMPS"_Section_start.html#start_3 section for more info.
|
LAMMPS"_Section_start.html#start_3 section for more info.
|
||||||
|
|
||||||
The setings of the "special_bond" command must be 0,1,1 in order to
|
The settings of the "special_bond" command must be 0,1,1 in order to
|
||||||
use this fix, which is typical of bead-spring chains with FENE or
|
use this fix, which is typical of bead-spring chains with FENE or
|
||||||
harmonic bonds. This means that pairwise interactions between bonded
|
harmonic bonds. This means that pairwise interactions between bonded
|
||||||
atoms are turned off, but are turned on between atoms two or three
|
atoms are turned off, but are turned on between atoms two or three
|
||||||
|
|
|
@ -54,7 +54,7 @@ The external pressure tensor is specified using one or more of the
|
||||||
keywords. These keywords give you the ability to specify all 6
|
keywords. These keywords give you the ability to specify all 6
|
||||||
components of an external stress tensor, and to couple various of
|
components of an external stress tensor, and to couple various of
|
||||||
these components together so that the dimensions they represent are
|
these components together so that the dimensions they represent are
|
||||||
varied together during the mimimization.
|
varied together during the minimization.
|
||||||
|
|
||||||
Orthogonal simulation boxes have 3 adjustable dimensions (x,y,z).
|
Orthogonal simulation boxes have 3 adjustable dimensions (x,y,z).
|
||||||
Triclinic (non-orthogonal) simulation boxes have 6 adjustable
|
Triclinic (non-orthogonal) simulation boxes have 6 adjustable
|
||||||
|
@ -122,7 +122,7 @@ well-defined minimization problem. This is because the objective
|
||||||
function being minimized changes if the box size/shape changes. In
|
function being minimized changes if the box size/shape changes. In
|
||||||
practice this means the minimizer can get "stuck" before you have
|
practice this means the minimizer can get "stuck" before you have
|
||||||
reached the desired tolerance. The solution to this is to restart the
|
reached the desired tolerance. The solution to this is to restart the
|
||||||
minmizer from the new adjusted box size/shape, since that creates a
|
minimizer from the new adjusted box size/shape, since that creates a
|
||||||
new objective function valid for the new box size/shape. Repeat as
|
new objective function valid for the new box size/shape. Repeat as
|
||||||
necessary until the box size/shape has reached its new equilibrium.
|
necessary until the box size/shape has reached its new equilibrium.
|
||||||
|
|
||||||
|
|
|
@ -44,7 +44,7 @@ lammps/potentials directory: charmm22.cmap and charmm36.cmap.
|
||||||
|
|
||||||
The data file read by the "read_data" must contain the topology of all
|
The data file read by the "read_data" must contain the topology of all
|
||||||
the CMAP interactions, similar to the topology data for bonds, angles,
|
the CMAP interactions, similar to the topology data for bonds, angles,
|
||||||
dihedrals, etc. Specically it should have a line like this
|
dihedrals, etc. Specially it should have a line like this
|
||||||
in its header section:
|
in its header section:
|
||||||
|
|
||||||
N crossterms :pre
|
N crossterms :pre
|
||||||
|
|
|
@ -107,7 +107,7 @@ When choosing the values of the four constants, it is best to first
|
||||||
pick a value and sign for {alpha} that is consistent with the
|
pick a value and sign for {alpha} that is consistent with the
|
||||||
magnitudes and signs of {pvar} and {cvar}. The magnitude of {Kp}
|
magnitudes and signs of {pvar} and {cvar}. The magnitude of {Kp}
|
||||||
should then be tested over a large positive range keeping {Ki}={Kd}=0.
|
should then be tested over a large positive range keeping {Ki}={Kd}=0.
|
||||||
A good value for {Kp} will produce a fast reponse in {pvar}, without
|
A good value for {Kp} will produce a fast response in {pvar}, without
|
||||||
overshooting the {setpoint}. For many applications, proportional
|
overshooting the {setpoint}. For many applications, proportional
|
||||||
feedback is sufficient, and so {Ki}={Kd}=0 can be used. In cases where
|
feedback is sufficient, and so {Ki}={Kd}=0 can be used. In cases where
|
||||||
there is a substantial lag time in the response of {pvar} to a change
|
there is a substantial lag time in the response of {pvar} to a change
|
||||||
|
|
|
@ -15,7 +15,7 @@ fix ID group-ID deposit N type M seed keyword values ... :pre
|
||||||
ID, group-ID are documented in "fix"_fix.html command :ulb,l
|
ID, group-ID are documented in "fix"_fix.html command :ulb,l
|
||||||
deposit = style name of this fix command :l
|
deposit = style name of this fix command :l
|
||||||
N = # of atoms or molecules to insert :l
|
N = # of atoms or molecules to insert :l
|
||||||
type = atom type to assign to inserted atoms (offset for moleclue insertion) :l
|
type = atom type to assign to inserted atoms (offset for molecule insertion) :l
|
||||||
M = insert a single atom or molecule every M steps :l
|
M = insert a single atom or molecule every M steps :l
|
||||||
seed = random # seed (positive integer) :l
|
seed = random # seed (positive integer) :l
|
||||||
one or more keyword/value pairs may be appended to args :l
|
one or more keyword/value pairs may be appended to args :l
|
||||||
|
@ -140,7 +140,7 @@ the molecule.
|
||||||
|
|
||||||
If the molecule template contains more than one molecule, the relative
|
If the molecule template contains more than one molecule, the relative
|
||||||
probability of depositing each molecule can be specified by the
|
probability of depositing each molecule can be specified by the
|
||||||
{molfrac} keyword. N relative probablities, each from 0.0 to 1.0, are
|
{molfrac} keyword. N relative probabilities, each from 0.0 to 1.0, are
|
||||||
specified, where N is the number of molecules in the template. Each
|
specified, where N is the number of molecules in the template. Each
|
||||||
time a molecule is deposited, a random number is used to sample from
|
time a molecule is deposited, a random number is used to sample from
|
||||||
the list of relative probabilities. The N values must sum to 1.0.
|
the list of relative probabilities. The N values must sum to 1.0.
|
||||||
|
@ -192,7 +192,7 @@ LAMMPS prints a warning message.
|
||||||
NOTE: If you are inserting finite size particles or a molecule or
|
NOTE: If you are inserting finite size particles or a molecule or
|
||||||
rigid body consisting of finite-size particles, then you should
|
rigid body consisting of finite-size particles, then you should
|
||||||
typically set R larger than the distance at which any inserted
|
typically set R larger than the distance at which any inserted
|
||||||
particle may overlap with either a previouly inserted particle or an
|
particle may overlap with either a previously inserted particle or an
|
||||||
existing particle. LAMMPS will issue a warning if R is smaller than
|
existing particle. LAMMPS will issue a warning if R is smaller than
|
||||||
this value, based on the radii of existing and inserted particles.
|
this value, based on the radii of existing and inserted particles.
|
||||||
|
|
||||||
|
|
|
@ -31,9 +31,9 @@ fix 1 solvent evaporate 1000 10 surface 38277 molecule yes :pre
|
||||||
[Description:]
|
[Description:]
|
||||||
|
|
||||||
Remove M atoms from the simulation every N steps. This can be used,
|
Remove M atoms from the simulation every N steps. This can be used,
|
||||||
for example, to model evaporation of solvent particles or moleclues
|
for example, to model evaporation of solvent particles or molecules
|
||||||
(i.e. drying) of a system. Every N steps, the number of atoms in the
|
(i.e. drying) of a system. Every N steps, the number of atoms in the
|
||||||
fix group and within the specifed region are counted. M of these are
|
fix group and within the specified region are counted. M of these are
|
||||||
chosen at random and deleted. If there are less than M eligible
|
chosen at random and deleted. If there are less than M eligible
|
||||||
particles, then all of them are deleted.
|
particles, then all of them are deleted.
|
||||||
|
|
||||||
|
|
|
@ -107,7 +107,7 @@ fashion. For the latter, see the {start} and {stop} keywords of the
|
||||||
"run"_run.html command and the {elaplong} keyword of "thermo_style
|
"run"_run.html command and the {elaplong} keyword of "thermo_style
|
||||||
custom"_thermo_style.html for details.
|
custom"_thermo_style.html for details.
|
||||||
|
|
||||||
For example, if a spherical indenter's x-position is specfied as v_x,
|
For example, if a spherical indenter's x-position is specified as v_x,
|
||||||
then this variable definition will keep it's center at a relative
|
then this variable definition will keep it's center at a relative
|
||||||
position in the simulation box, 1/4 of the way from the left edge to
|
position in the simulation box, 1/4 of the way from the left edge to
|
||||||
the right edge, even if the box size changes:
|
the right edge, even if the box size changes:
|
||||||
|
@ -121,7 +121,7 @@ variable x equal "2.5 + 5*elaplong*dt"
|
||||||
variable x equal vdisplace(2.5,5) :pre
|
variable x equal vdisplace(2.5,5) :pre
|
||||||
|
|
||||||
If a spherical indenter's radius is specified as v_r, then these
|
If a spherical indenter's radius is specified as v_r, then these
|
||||||
variable definitions will grow the size of the indenter at a specfied
|
variable definitions will grow the size of the indenter at a specified
|
||||||
rate.
|
rate.
|
||||||
|
|
||||||
variable r0 equal 0.0
|
variable r0 equal 0.0
|
||||||
|
|
|
@ -328,7 +328,7 @@ fix must be used in conjunction with the
|
||||||
"lb/viscous"_fix_lb_viscous.html fix if the force coupling constant is
|
"lb/viscous"_fix_lb_viscous.html fix if the force coupling constant is
|
||||||
set by default, or either the "lb/viscous"_fix_lb_viscous.html fix or
|
set by default, or either the "lb/viscous"_fix_lb_viscous.html fix or
|
||||||
one of the "lb/rigid/pc/sphere"_fix_lb_rigid_pc_sphere.html or
|
one of the "lb/rigid/pc/sphere"_fix_lb_rigid_pc_sphere.html or
|
||||||
"lb/pc"_fix_lb_pc.html integrators, if the user chooses to specifiy
|
"lb/pc"_fix_lb_pc.html integrators, if the user chooses to specify
|
||||||
their own value for the force coupling constant.
|
their own value for the force coupling constant.
|
||||||
|
|
||||||
[Related commands:]
|
[Related commands:]
|
||||||
|
|
|
@ -53,7 +53,7 @@ default method for computing P.
|
||||||
For fixes that calculate a contribution to the potential energy of the
|
For fixes that calculate a contribution to the potential energy of the
|
||||||
system, the {energy} keyword will include that contribution in
|
system, the {energy} keyword will include that contribution in
|
||||||
thermodynamic output of potential energy. This is because the {energy
|
thermodynamic output of potential energy. This is because the {energy
|
||||||
yes} setting must be specfied to include the fix's global or per-atom
|
yes} setting must be specified to include the fix's global or per-atom
|
||||||
energy in the calculation performed by the "compute
|
energy in the calculation performed by the "compute
|
||||||
pe"_compute_pe.html or "compute pe/atom"_compute_pe_atom.html
|
pe"_compute_pe.html or "compute pe/atom"_compute_pe_atom.html
|
||||||
commands. See the "thermo_style"_thermo_style.html command for info
|
commands. See the "thermo_style"_thermo_style.html command for info
|
||||||
|
|
|
@ -131,7 +131,7 @@ This style also sets the velocity of each atom to (omega cross Rperp)
|
||||||
where omega is its angular velocity around the rotation axis and Rperp
|
where omega is its angular velocity around the rotation axis and Rperp
|
||||||
is a perpendicular vector from the rotation axis to the atom. If the
|
is a perpendicular vector from the rotation axis to the atom. If the
|
||||||
defined "atom_style"_atom_style.html assigns an angular velocity or
|
defined "atom_style"_atom_style.html assigns an angular velocity or
|
||||||
angular moementum or orientation to each atom ("atom
|
angular momentum or orientation to each atom ("atom
|
||||||
styles"_atom_style.html sphere, ellipsoid, line, tri, body), then
|
styles"_atom_style.html sphere, ellipsoid, line, tri, body), then
|
||||||
those properties are also updated appropriately to correspond to the
|
those properties are also updated appropriately to correspond to the
|
||||||
atom's motion and rotation over time.
|
atom's motion and rotation over time.
|
||||||
|
|
|
@ -83,7 +83,7 @@ produces additional output files. The range finder functionality
|
||||||
(step 4) outputs files defining pair and bonded interaction ranges.
|
(step 4) outputs files defining pair and bonded interaction ranges.
|
||||||
The force matching functionality (step 5) outputs tabulated force
|
The force matching functionality (step 5) outputs tabulated force
|
||||||
files for every interaction in the system. Other diagnostic files can
|
files for every interaction in the system. Other diagnostic files can
|
||||||
also be output depending on the paramters in the MS-CG library input
|
also be output depending on the parameters in the MS-CG library input
|
||||||
script. Again, see the documentation provided with the MS-CG library
|
script. Again, see the documentation provided with the MS-CG library
|
||||||
for more info.
|
for more info.
|
||||||
|
|
||||||
|
|
|
@ -43,7 +43,7 @@ fix 1 all phonon 10 5000 500000 GAMMA EAM0D nasr 100 :pre
|
||||||
Calculate the dynamical matrix from molecular dynamics simulations
|
Calculate the dynamical matrix from molecular dynamics simulations
|
||||||
based on fluctuation-dissipation theory for a group of atoms.
|
based on fluctuation-dissipation theory for a group of atoms.
|
||||||
|
|
||||||
Consider a crystal with \(N\) unit cells in three dimensions labelled
|
Consider a crystal with \(N\) unit cells in three dimensions labeled
|
||||||
\(l = (l_1, l_2, l_3)\) where \(l_i\) are integers. Each unit cell is
|
\(l = (l_1, l_2, l_3)\) where \(l_i\) are integers. Each unit cell is
|
||||||
defined by three linearly independent vectors \(\mathbf\{a\}_1\),
|
defined by three linearly independent vectors \(\mathbf\{a\}_1\),
|
||||||
\(\mathbf\{a\}_2\), \(\mathbf\{a\}_3\) forming a parallelipiped,
|
\(\mathbf\{a\}_2\), \(\mathbf\{a\}_3\) forming a parallelipiped,
|
||||||
|
|
|
@ -107,7 +107,7 @@ atoms in the molecule.
|
||||||
|
|
||||||
If the molecule template contains more than one molecule, the relative
|
If the molecule template contains more than one molecule, the relative
|
||||||
probability of depositing each molecule can be specified by the
|
probability of depositing each molecule can be specified by the
|
||||||
{molfrac} keyword. N relative probablities, each from 0.0 to 1.0, are
|
{molfrac} keyword. N relative probabilities, each from 0.0 to 1.0, are
|
||||||
specified, where N is the number of molecules in the template. Each
|
specified, where N is the number of molecules in the template. Each
|
||||||
time a molecule is inserted, a random number is used to sample from
|
time a molecule is inserted, a random number is used to sample from
|
||||||
the list of relative probabilities. The N values must sum to 1.0.
|
the list of relative probabilities. The N values must sum to 1.0.
|
||||||
|
@ -144,7 +144,7 @@ command for the temperature compute you are using.
|
||||||
|
|
||||||
All other keywords are optional with defaults as shown below.
|
All other keywords are optional with defaults as shown below.
|
||||||
|
|
||||||
The {diam} option is only used when inserting atoms and specifes the
|
The {diam} option is only used when inserting atoms and specifies the
|
||||||
diameters of inserted particles. There are 3 styles: {one}, {range},
|
diameters of inserted particles. There are 3 styles: {one}, {range},
|
||||||
or {poly}. For {one}, all particles will have diameter {D}. For
|
or {poly}. For {one}, all particles will have diameter {D}. For
|
||||||
{range}, the diameter of each particle will be chosen randomly and
|
{range}, the diameter of each particle will be chosen randomly and
|
||||||
|
|
|
@ -121,7 +121,7 @@ as described below.
|
||||||
Per-atom properties that are defined by the "atom
|
Per-atom properties that are defined by the "atom
|
||||||
style"_atom_style.html are initialized when atoms are created, e.g. by
|
style"_atom_style.html are initialized when atoms are created, e.g. by
|
||||||
the "read_data"_read_data.html or "create_atoms"_create_atoms.html
|
the "read_data"_read_data.html or "create_atoms"_create_atoms.html
|
||||||
commands. The per-atom properaties defined by this fix are not. So
|
commands. The per-atom properties defined by this fix are not. So
|
||||||
you need to initialize them explicitly. This can be done by the
|
you need to initialize them explicitly. This can be done by the
|
||||||
"read_data"_read_data.html command, using its {fix} keyword and
|
"read_data"_read_data.html command, using its {fix} keyword and
|
||||||
passing it the fix-ID of this fix.
|
passing it the fix-ID of this fix.
|
||||||
|
|
|
@ -167,7 +167,7 @@ zero net charge.
|
||||||
NOTE: Developing QEq parameters (chi, eta, gamma, zeta, and qcore) is
|
NOTE: Developing QEq parameters (chi, eta, gamma, zeta, and qcore) is
|
||||||
non-trivial. Charges on atoms are not guaranteed to equilibrate with
|
non-trivial. Charges on atoms are not guaranteed to equilibrate with
|
||||||
arbitrary choices of these parameters. We do not develop these QEq
|
arbitrary choices of these parameters. We do not develop these QEq
|
||||||
paramters. See the examples/qeq directory for some examples.
|
parameters. See the examples/qeq directory for some examples.
|
||||||
|
|
||||||
[Restart, fix_modify, output, run start/stop, minimize info:]
|
[Restart, fix_modify, output, run start/stop, minimize info:]
|
||||||
|
|
||||||
|
|
|
@ -42,12 +42,12 @@ Only charges on the atoms in the specified group are equilibrated.
|
||||||
The fix relies on the pair style (COMB in this case) to calculate the
|
The fix relies on the pair style (COMB in this case) to calculate the
|
||||||
per-atom electronegativity (effective force on the charges). An
|
per-atom electronegativity (effective force on the charges). An
|
||||||
electronegativity equalization calculation (or QEq) is performed in an
|
electronegativity equalization calculation (or QEq) is performed in an
|
||||||
interative fashion, which in parallel requires communication at each
|
iterative fashion, which in parallel requires communication at each
|
||||||
iteration for processors to exchange charge information about nearby
|
iteration for processors to exchange charge information about nearby
|
||||||
atoms with each other. See "Rappe_and_Goddard"_#Rappe_and_Goddard and
|
atoms with each other. See "Rappe_and_Goddard"_#Rappe_and_Goddard and
|
||||||
"Rick_and_Stuart"_#Rick_and_Stuart for details.
|
"Rick_and_Stuart"_#Rick_and_Stuart for details.
|
||||||
|
|
||||||
During a run, charge equilibration is peformed every {Nevery} time
|
During a run, charge equilibration is performed every {Nevery} time
|
||||||
steps. Charge equilibration is also always enforced on the first step
|
steps. Charge equilibration is also always enforced on the first step
|
||||||
of each run. The {precision} argument controls the tolerance for the
|
of each run. The {precision} argument controls the tolerance for the
|
||||||
difference in electronegativity for all atoms during charge
|
difference in electronegativity for all atoms during charge
|
||||||
|
@ -55,7 +55,7 @@ equilibration. {Precision} is a trade-off between the cost of
|
||||||
performing charge equilibration (more iterations) and accuracy.
|
performing charge equilibration (more iterations) and accuracy.
|
||||||
|
|
||||||
If the {file} keyword is used, then information about each
|
If the {file} keyword is used, then information about each
|
||||||
equilibration calculation is written to the specifed file.
|
equilibration calculation is written to the specified file.
|
||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
|
|
|
@ -88,7 +88,7 @@ conformation. You may need to experiment to determine what value of K
|
||||||
works best for a given application.
|
works best for a given application.
|
||||||
|
|
||||||
For the case of finding a minimum energy structure for a single
|
For the case of finding a minimum energy structure for a single
|
||||||
molecule with particular restratins (e.g. for fitting forcefield
|
molecule with particular restraints (e.g. for fitting forcefield
|
||||||
parameters or constructing a potential energy surface), commands such
|
parameters or constructing a potential energy surface), commands such
|
||||||
as the following may be useful:
|
as the following may be useful:
|
||||||
|
|
||||||
|
|
|
@ -325,7 +325,7 @@ simulation. The effects of these keywords are similar to those
|
||||||
defined in "fix npt/nph"_fix_nh.html
|
defined in "fix npt/nph"_fix_nh.html
|
||||||
|
|
||||||
NOTE: Currently the {rigid/npt}, {rigid/nph}, {rigid/npt/small}, and
|
NOTE: Currently the {rigid/npt}, {rigid/nph}, {rigid/npt/small}, and
|
||||||
{rigid/nph/small} styles do not support triclinic (non-orthongonal)
|
{rigid/nph/small} styles do not support triclinic (non-orthogonal)
|
||||||
boxes.
|
boxes.
|
||||||
|
|
||||||
The target pressures for each of the 6 components of the stress tensor
|
The target pressures for each of the 6 components of the stress tensor
|
||||||
|
|
|
@ -21,7 +21,7 @@ solver = {lammps_rk4,rkf45} = rk4 is an explicit 4th order Runge-Kutta method; r
|
||||||
minSteps = # of steps for rk4 solver or minimum # of steps for rkf45 (rk4 or rkf45)
|
minSteps = # of steps for rk4 solver or minimum # of steps for rkf45 (rk4 or rkf45)
|
||||||
maxSteps = maximum number of steps for the rkf45 solver (rkf45 only)
|
maxSteps = maximum number of steps for the rkf45 solver (rkf45 only)
|
||||||
relTol = relative tolerance for the rkf45 solver (rkf45 only)
|
relTol = relative tolerance for the rkf45 solver (rkf45 only)
|
||||||
absTol = absolute tolernace for the rkf45 solver (rkf45 only)
|
absTol = absolute tolerance for the rkf45 solver (rkf45 only)
|
||||||
diag = Diagnostics frequency for the rkf45 solver (optional, rkf45 only) :ul
|
diag = Diagnostics frequency for the rkf45 solver (optional, rkf45 only) :ul
|
||||||
|
|
||||||
[Examples:]
|
[Examples:]
|
||||||
|
|
|
@ -52,7 +52,7 @@ intensities at a single snapshot.
|
||||||
To produce output in the image data vtk format ghost data is added
|
To produce output in the image data vtk format ghost data is added
|
||||||
outside the {Kmax} range assigned in the compute saed. The ghost data is
|
outside the {Kmax} range assigned in the compute saed. The ghost data is
|
||||||
assigned a value of -1 and can be removed setting a minimum isovolume
|
assigned a value of -1 and can be removed setting a minimum isovolume
|
||||||
of 0 within the vizualiziton software. SAED images can be created by
|
of 0 within the visualization software. SAED images can be created by
|
||||||
visualizing a spherical slice of the data that is centered at
|
visualizing a spherical slice of the data that is centered at
|
||||||
R_Ewald*\[h k l\]/norm(\[h k l\]), where R_Ewald=1/lambda.
|
R_Ewald*\[h k l\]/norm(\[h k l\]), where R_Ewald=1/lambda.
|
||||||
|
|
||||||
|
@ -88,7 +88,7 @@ averaging is done; values are simply generated on timesteps
|
||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
The output for fix ave/time/saed is a file writen with the 3rd generation
|
The output for fix ave/time/saed is a file written with the 3rd generation
|
||||||
vtk image data formatting. The filename assigned by the {file} keyword is
|
vtk image data formatting. The filename assigned by the {file} keyword is
|
||||||
appended with _N.vtk where N is an index (0,1,2...) to account for multiple
|
appended with _N.vtk where N is an index (0,1,2...) to account for multiple
|
||||||
diffraction intensity outputs.
|
diffraction intensity outputs.
|
||||||
|
|
|
@ -27,7 +27,7 @@ fix stl_surf all smd/wall_surface tool.stl 2 65535 :pre
|
||||||
|
|
||||||
[Description:]
|
[Description:]
|
||||||
|
|
||||||
This fix creates reads a traingulated surface from a file in .STL format.
|
This fix creates reads a triangulated surface from a file in .STL format.
|
||||||
For each triangle, a new particle is created which stores the barycenter of the triangle and the vertex positions.
|
For each triangle, a new particle is created which stores the barycenter of the triangle and the vertex positions.
|
||||||
The radius of the new particle is that of the minimum circle which encompasses the triangle vertices.
|
The radius of the new particle is that of the minimum circle which encompasses the triangle vertices.
|
||||||
|
|
||||||
|
|
|
@ -30,7 +30,7 @@ location at the time the fix command was issued. At each timestep,
|
||||||
the magnitude of the force on each atom is -Kr, where r is the
|
the magnitude of the force on each atom is -Kr, where r is the
|
||||||
displacement of the atom from its current position to its initial
|
displacement of the atom from its current position to its initial
|
||||||
position. The distance r correctly takes into account any crossings
|
position. The distance r correctly takes into account any crossings
|
||||||
of periodic boundary by the atom since it was in its intitial
|
of periodic boundary by the atom since it was in its initial
|
||||||
position.
|
position.
|
||||||
|
|
||||||
With the (optional) dir flag, one can select in which direction the
|
With the (optional) dir flag, one can select in which direction the
|
||||||
|
|
|
@ -54,18 +54,18 @@ fix 1 srd srd 10 big 0.5 0.25 482984 collision slip search 0.5 :pre
|
||||||
|
|
||||||
[Description:]
|
[Description:]
|
||||||
|
|
||||||
Treat a group of partilces as stochastic rotation dynamics (SRD)
|
Treat a group of particles as stochastic rotation dynamics (SRD)
|
||||||
particles that serve as a background solvent when interacting with big
|
particles that serve as a background solvent when interacting with big
|
||||||
(colloidal) particles in groupbig-ID. The SRD formalism is described
|
(colloidal) particles in groupbig-ID. The SRD formalism is described
|
||||||
in "(Hecht)"_#Hecht. The key idea behind using SRD particles as a
|
in "(Hecht)"_#Hecht. The key idea behind using SRD particles as a
|
||||||
cheap coarse-grained solvent is that SRD particles do not interact
|
cheap coarse-grained solvent is that SRD particles do not interact
|
||||||
with each other, but only with the solute particles, which in LAMMPS
|
with each other, but only with the solute particles, which in LAMMPS
|
||||||
can be spheroids, ellipsoids, or line segments, or triangles, or rigid
|
can be spheroids, ellipsoids, or line segments, or triangles, or rigid
|
||||||
bodies containing multiple spherioids or ellipsoids or line segments
|
bodies containing multiple spheriods or ellipsoids or line segments
|
||||||
or triangles. The collision and rotation properties of the model
|
or triangles. The collision and rotation properties of the model
|
||||||
imbue the SRD particles with fluid-like properties, including an
|
imbue the SRD particles with fluid-like properties, including an
|
||||||
effective viscosity. Thus simulations with large solute particles can
|
effective viscosity. Thus simulations with large solute particles can
|
||||||
be run more quickly, to measure solute propoerties like diffusivity
|
be run more quickly, to measure solute properties like diffusivity
|
||||||
and viscosity in a background fluid. The usual LAMMPS fixes for such
|
and viscosity in a background fluid. The usual LAMMPS fixes for such
|
||||||
simulations, such as "fix deform"_fix_deform.html, "fix
|
simulations, such as "fix deform"_fix_deform.html, "fix
|
||||||
viscosity"_fix_viscosity.html, and "fix nvt/sllod"_fix_nvt_sllod.html,
|
viscosity"_fix_viscosity.html, and "fix nvt/sllod"_fix_nvt_sllod.html,
|
||||||
|
@ -230,7 +230,7 @@ error or warning is generated. Similarly, if the ratio of any bin
|
||||||
dimension with {hgrid} exceeds (1 +/- tolerance), then an error or
|
dimension with {hgrid} exceeds (1 +/- tolerance), then an error or
|
||||||
warning is generated.
|
warning is generated.
|
||||||
|
|
||||||
NOTE: The fix srd command can be used with simluations the size and/or
|
NOTE: The fix srd command can be used with simulations the size and/or
|
||||||
shape of the simulation box changes. This can be due to non-periodic
|
shape of the simulation box changes. This can be due to non-periodic
|
||||||
boundary conditions or the use of fixes such as the "fix
|
boundary conditions or the use of fixes such as the "fix
|
||||||
deform"_fix_deform.html or "fix wall/srd"_fix_wall_srd.html commands
|
deform"_fix_deform.html or "fix wall/srd"_fix_wall_srd.html commands
|
||||||
|
|
|
@ -39,7 +39,7 @@ scaling factor from a suitably chosen (gaussian) distribution rather
|
||||||
than having it determined from the time constant directly. In the case
|
than having it determined from the time constant directly. In the case
|
||||||
of {temp/csld} the velocities are updated to a linear combination of
|
of {temp/csld} the velocities are updated to a linear combination of
|
||||||
the current velocities with a gaussian distribution of velocities at
|
the current velocities with a gaussian distribution of velocities at
|
||||||
the desired temperature. Both termostats are applied every timestep.
|
the desired temperature. Both thermostats are applied every timestep.
|
||||||
|
|
||||||
The thermostat is applied to only the translational degrees of freedom
|
The thermostat is applied to only the translational degrees of freedom
|
||||||
for the particles, which is an important consideration for finite-size
|
for the particles, which is an important consideration for finite-size
|
||||||
|
|
|
@ -44,7 +44,7 @@ ramped value between the {Tstart} and {Tstop} temperatures at the
|
||||||
beginning and end of the run.
|
beginning and end of the run.
|
||||||
|
|
||||||
NOTE: This thermostat will generate an error if the current
|
NOTE: This thermostat will generate an error if the current
|
||||||
temperature is zero at the end of a timestep it is inovoked on. It
|
temperature is zero at the end of a timestep it is invoked on. It
|
||||||
cannot rescale a zero temperature.
|
cannot rescale a zero temperature.
|
||||||
|
|
||||||
{Tstart} can be specified as an equal-style "variable"_variable.html.
|
{Tstart} can be specified as an equal-style "variable"_variable.html.
|
||||||
|
|
|
@ -41,7 +41,7 @@ can be used to extend the time scale of atomistic simulations, in
|
||||||
particular when long time scale relaxation effects must be considered;
|
particular when long time scale relaxation effects must be considered;
|
||||||
some interesting examples are given in the review by "(Neyts)"_#Neyts.
|
some interesting examples are given in the review by "(Neyts)"_#Neyts.
|
||||||
An example of a typical use case would be the modelling of chemical
|
An example of a typical use case would be the modelling of chemical
|
||||||
vapour deposition (CVD) processes on a surface, in which impacts by
|
vapor deposition (CVD) processes on a surface, in which impacts by
|
||||||
gas-phase species can be performed using MD, but subsequent relaxation
|
gas-phase species can be performed using MD, but subsequent relaxation
|
||||||
of the surface is too slow to be done using MD only. Using tfMC can
|
of the surface is too slow to be done using MD only. Using tfMC can
|
||||||
allow for a much faster relaxation of the surface, so that higher
|
allow for a much faster relaxation of the surface, so that higher
|
||||||
|
|
|
@ -106,7 +106,7 @@ electron stopping coupling parameter. C_e, rho_e, and kappa_e are
|
||||||
specified as parameters to the fix. The other quantities are derived.
|
specified as parameters to the fix. The other quantities are derived.
|
||||||
The form of the heat diffusion equation used here is almost the same
|
The form of the heat diffusion equation used here is almost the same
|
||||||
as that in equation 6 of "(Duffy)"_#Duffy, with the exception that the
|
as that in equation 6 of "(Duffy)"_#Duffy, with the exception that the
|
||||||
electronic density is explicitly reprensented, rather than being part
|
electronic density is explicitly represented, rather than being part
|
||||||
of the specific heat parameter.
|
of the specific heat parameter.
|
||||||
|
|
||||||
Currently, fix ttm assumes that none of the user-supplied parameters
|
Currently, fix ttm assumes that none of the user-supplied parameters
|
||||||
|
@ -151,7 +151,7 @@ output timestep. The timestep itself is given in the first column.
|
||||||
The next Nx*Ny*Nz columns contain the temperatures for the atomic
|
The next Nx*Ny*Nz columns contain the temperatures for the atomic
|
||||||
subsystem, and the final Nx*Ny*Nz columns contain the temperatures for
|
subsystem, and the final Nx*Ny*Nz columns contain the temperatures for
|
||||||
the electronic subsystem. The ordering of the Nx*Ny*Nz columns is
|
the electronic subsystem. The ordering of the Nx*Ny*Nz columns is
|
||||||
with the z index varing fastest, y the next fastest, and x the
|
with the z index varying fastest, y the next fastest, and x the
|
||||||
slowest.
|
slowest.
|
||||||
|
|
||||||
These fixes do not change the coordinates of their atoms; they only
|
These fixes do not change the coordinates of their atoms; they only
|
||||||
|
|
|
@ -136,7 +136,7 @@ An array is produced if multiple input values are specified.
|
||||||
The length of the vector or the number of rows in the array grows
|
The length of the vector or the number of rows in the array grows
|
||||||
by 1 every {Nevery} timesteps.
|
by 1 every {Nevery} timesteps.
|
||||||
|
|
||||||
If the fix prouduces a vector, then the entire vector will be either
|
If the fix produces a vector, then the entire vector will be either
|
||||||
"intensive" or "extensive", depending on whether the values stored in
|
"intensive" or "extensive", depending on whether the values stored in
|
||||||
the vector are "intensive" or "extensive". If the fix produces an
|
the vector are "intensive" or "extensive". If the fix produces an
|
||||||
array, then all elements in the array must be the same, either
|
array, then all elements in the array must be the same, either
|
||||||
|
|
|
@ -102,7 +102,7 @@ parameter.
|
||||||
An alternative method for calculating a viscosity is to run a NEMD
|
An alternative method for calculating a viscosity is to run a NEMD
|
||||||
simulation, as described in "Section
|
simulation, as described in "Section
|
||||||
6.13"_Section_howto.html#howto_13 of the manual. NEMD simulations
|
6.13"_Section_howto.html#howto_13 of the manual. NEMD simulations
|
||||||
deform the simmulation box via the "fix deform"_fix_deform.html
|
deform the simulation box via the "fix deform"_fix_deform.html
|
||||||
command. Thus they cannot be run on a charged system using a "PPPM
|
command. Thus they cannot be run on a charged system using a "PPPM
|
||||||
solver"_kspace_style.html since PPPM does not currently support
|
solver"_kspace_style.html since PPPM does not currently support
|
||||||
non-orthogonal boxes. Using fix viscosity keeps the box orthogonal;
|
non-orthogonal boxes. Using fix viscosity keeps the box orthogonal;
|
||||||
|
|
|
@ -136,7 +136,7 @@ of 1/volume.
|
||||||
The {wall/colloid} interaction is derived by integrating over
|
The {wall/colloid} interaction is derived by integrating over
|
||||||
constituent LJ particles of size {sigma} within the colloid particle
|
constituent LJ particles of size {sigma} within the colloid particle
|
||||||
and a 3d half-lattice of Lennard-Jones 12/6 particles of size {sigma}
|
and a 3d half-lattice of Lennard-Jones 12/6 particles of size {sigma}
|
||||||
in the wall. As mentioned in the preceeding paragraph, the density of
|
in the wall. As mentioned in the preceding paragraph, the density of
|
||||||
particles in the wall and colloid can be different, as specified by
|
particles in the wall and colloid can be different, as specified by
|
||||||
the {epsilon} pre-factor.
|
the {epsilon} pre-factor.
|
||||||
|
|
||||||
|
|
|
@ -85,7 +85,7 @@ versions used Kn and Kt from the pairwise interaction and hardwired
|
||||||
dampflag to 1, rather than letting them be specified directly. This
|
dampflag to 1, rather than letting them be specified directly. This
|
||||||
means you can set the values of the wall/particle coefficients
|
means you can set the values of the wall/particle coefficients
|
||||||
appropriately in the current code to reproduce the results of a
|
appropriately in the current code to reproduce the results of a
|
||||||
prevoius Hertzian monodisperse calculation. For example, for the
|
previous Hertzian monodisperse calculation. For example, for the
|
||||||
common case of a monodisperse system with particles of diameter 1, Kn,
|
common case of a monodisperse system with particles of diameter 1, Kn,
|
||||||
Kt, gamma_n, and gamma_s should be set sqrt(2.0) larger than they were
|
Kt, gamma_n, and gamma_s should be set sqrt(2.0) larger than they were
|
||||||
previously.
|
previously.
|
||||||
|
|
|
@ -153,7 +153,7 @@ material.
|
||||||
|
|
||||||
[Restart, fix_modify, output, run start/stop, minimize info:]
|
[Restart, fix_modify, output, run start/stop, minimize info:]
|
||||||
|
|
||||||
Similiar to "fix wall/gran"_fix_wall_gran.html command, this fix
|
Similar to "fix wall/gran"_fix_wall_gran.html command, this fix
|
||||||
writes the shear friction state of atoms interacting with the wall to
|
writes the shear friction state of atoms interacting with the wall to
|
||||||
"binary restart files"_restart.html, so that a simulation can continue
|
"binary restart files"_restart.html, so that a simulation can continue
|
||||||
correctly if granular potentials with shear "history" effects are
|
correctly if granular potentials with shear "history" effects are
|
||||||
|
@ -169,7 +169,7 @@ So you must re-define your region and if it is a moving region, define
|
||||||
its motion attributes in a way that is consistent with the simulation
|
its motion attributes in a way that is consistent with the simulation
|
||||||
that wrote the restart file. In particular, if you want to change the
|
that wrote the restart file. In particular, if you want to change the
|
||||||
region motion attributes (e.g. its velocity), then you should ensure
|
region motion attributes (e.g. its velocity), then you should ensure
|
||||||
the postition/orientation of the region at the initial restart
|
the position/orientation of the region at the initial restart
|
||||||
timestep is the same as it was on the timestep the restart file was
|
timestep is the same as it was on the timestep the restart file was
|
||||||
written. If this is not possible, you may need to ignore info in the
|
written. If this is not possible, you may need to ignore info in the
|
||||||
restart file by defining a new fix wall/gran/region command in your
|
restart file by defining a new fix wall/gran/region command in your
|
||||||
|
|
|
@ -24,7 +24,7 @@ keyword = {pos} or {vel} or {ramp} or {units} :l
|
||||||
{ramp} = use a linear velocity ramp from 0 to vz
|
{ramp} = use a linear velocity ramp from 0 to vz
|
||||||
{temp} args = target damp seed extent
|
{temp} args = target damp seed extent
|
||||||
target = target velocity for region immediately ahead of the piston
|
target = target velocity for region immediately ahead of the piston
|
||||||
damp = damping paramter (time units)
|
damp = damping parameter (time units)
|
||||||
seed = random number seed for langevin kicks
|
seed = random number seed for langevin kicks
|
||||||
extent = extent of thermostated region (distance units)
|
extent = extent of thermostated region (distance units)
|
||||||
{units} value = {lattice} or {box}
|
{units} value = {lattice} or {box}
|
||||||
|
|
|
@ -93,7 +93,7 @@ system temperature has reached a certain value, and if so, breaks out
|
||||||
of the loop to finish the run. Note that any variable could be
|
of the loop to finish the run. Note that any variable could be
|
||||||
checked, so long as it is current on the timestep when the run
|
checked, so long as it is current on the timestep when the run
|
||||||
completes. As explained on the "variable"_variable.html doc page,
|
completes. As explained on the "variable"_variable.html doc page,
|
||||||
this can be insured by includig the variable in thermodynamic output.
|
this can be insured by including the variable in thermodynamic output.
|
||||||
|
|
||||||
variable myTemp equal temp
|
variable myTemp equal temp
|
||||||
label loop
|
label loop
|
||||||
|
|
|
@ -60,7 +60,7 @@ LAMMPS"_Section_start.html#start_3 section for more info on packages.
|
||||||
|
|
||||||
Unlike other improper styles, the hybrid improper style does not store
|
Unlike other improper styles, the hybrid improper style does not store
|
||||||
improper coefficient info for individual sub-styles in a "binary
|
improper coefficient info for individual sub-styles in a "binary
|
||||||
restart files"_restart.html. Thus when retarting a simulation from a
|
restart files"_restart.html. Thus when restarting a simulation from a
|
||||||
restart file, you need to re-specify improper_coeff commands.
|
restart file, you need to re-specify improper_coeff commands.
|
||||||
|
|
||||||
[Related commands:]
|
[Related commands:]
|
||||||
|
|
|
@ -87,7 +87,7 @@ system temperature has reached a certain value, and if so, breaks out
|
||||||
of the loop to finish the run. Note that any variable could be
|
of the loop to finish the run. Note that any variable could be
|
||||||
checked, so long as it is current on the timestep when the run
|
checked, so long as it is current on the timestep when the run
|
||||||
completes. As explained on the "variable"_variable.html doc page,
|
completes. As explained on the "variable"_variable.html doc page,
|
||||||
this can be insured by includig the variable in thermodynamic output.
|
this can be insured by including the variable in thermodynamic output.
|
||||||
|
|
||||||
variable myTemp equal temp
|
variable myTemp equal temp
|
||||||
label loop
|
label loop
|
||||||
|
|
|
@ -341,7 +341,7 @@ kspace_style none :pre
|
||||||
Adam Hilger, NY (1989).
|
Adam Hilger, NY (1989).
|
||||||
|
|
||||||
:link(Kolafa)
|
:link(Kolafa)
|
||||||
[(Kolafa)] Kolafa and Perram, Molecular Simualtion, 9, 351 (1992).
|
[(Kolafa)] Kolafa and Perram, Molecular Simulation, 9, 351 (1992).
|
||||||
|
|
||||||
:link(Petersen)
|
:link(Petersen)
|
||||||
[(Petersen)] Petersen, J Chem Phys, 103, 3668 (1995).
|
[(Petersen)] Petersen, J Chem Phys, 103, 3668 (1995).
|
||||||
|
|
|
@ -201,7 +201,7 @@ minimum to the specified energy or force tolerance.
|
||||||
Note that a cutoff Lennard-Jones potential (and others) can be shifted
|
Note that a cutoff Lennard-Jones potential (and others) can be shifted
|
||||||
so that its energy is 0.0 at the cutoff via the
|
so that its energy is 0.0 at the cutoff via the
|
||||||
"pair_modify"_pair_modify.html command. See the doc pages for
|
"pair_modify"_pair_modify.html command. See the doc pages for
|
||||||
inidividual "pair styles"_pair_style.html for details. Note that
|
individual "pair styles"_pair_style.html for details. Note that
|
||||||
Coulombic potentials always have a cutoff, unless versions with a
|
Coulombic potentials always have a cutoff, unless versions with a
|
||||||
long-range component are used (e.g. "pair_style
|
long-range component are used (e.g. "pair_style
|
||||||
lj/cut/coul/long"_pair_lj.html). The CHARMM potentials go to 0.0 at
|
lj/cut/coul/long"_pair_lj.html). The CHARMM potentials go to 0.0 at
|
||||||
|
|
|
@ -58,7 +58,7 @@ would see with one or more physical processors per replica. See
|
||||||
discussion.
|
discussion.
|
||||||
|
|
||||||
NOTE: As explained below, a NEB calculation perfoms a damped dynamics
|
NOTE: As explained below, a NEB calculation perfoms a damped dynamics
|
||||||
minimization across all the replicas. The mimimizer uses whatever
|
minimization across all the replicas. The minimizer uses whatever
|
||||||
timestep you have defined in your input script, via the
|
timestep you have defined in your input script, via the
|
||||||
"timestep"_timestep.html command. Often NEB will converge more
|
"timestep"_timestep.html command. Often NEB will converge more
|
||||||
quickly if you use a timestep about 10x larger than you would normally
|
quickly if you use a timestep about 10x larger than you would normally
|
||||||
|
@ -81,7 +81,7 @@ inter-replica springs and the forces they feel and their motion is
|
||||||
computed in the usual way due only to other atoms within their
|
computed in the usual way due only to other atoms within their
|
||||||
replica. Conceptually, the non-NEB atoms provide a background force
|
replica. Conceptually, the non-NEB atoms provide a background force
|
||||||
field for the NEB atoms. They can be allowed to move during the NEB
|
field for the NEB atoms. They can be allowed to move during the NEB
|
||||||
minimiation procedure (which will typically induce different
|
minimization procedure (which will typically induce different
|
||||||
coordinates for non-NEB atoms in different replicas), or held fixed
|
coordinates for non-NEB atoms in different replicas), or held fixed
|
||||||
using other LAMMPS commands such as "fix setforce"_fix_setforce.html.
|
using other LAMMPS commands such as "fix setforce"_fix_setforce.html.
|
||||||
Note that the "partition"_partition.html command can be used to invoke
|
Note that the "partition"_partition.html command can be used to invoke
|
||||||
|
@ -97,7 +97,7 @@ Conceptually, the initial configuration for the first replica should
|
||||||
be a state with all the atoms (NEB and non-NEB) having coordinates on
|
be a state with all the atoms (NEB and non-NEB) having coordinates on
|
||||||
one side of the energy barrier. A perfect energy minimum is not
|
one side of the energy barrier. A perfect energy minimum is not
|
||||||
required, since atoms in the first replica experience no spring forces
|
required, since atoms in the first replica experience no spring forces
|
||||||
from the 2nd replica. Thus the damped dynamics minimizaiton will
|
from the 2nd replica. Thus the damped dynamics minimization will
|
||||||
drive the first replica to an energy minimum if it is not already
|
drive the first replica to an energy minimum if it is not already
|
||||||
there. However, you will typically get better convergence if the
|
there. However, you will typically get better convergence if the
|
||||||
initial state is already at a minimum. For example, for a system with
|
initial state is already at a minimum. For example, for a system with
|
||||||
|
@ -366,7 +366,7 @@ parameters.
|
||||||
There are 2 Python scripts provided in the tools/python directory,
|
There are 2 Python scripts provided in the tools/python directory,
|
||||||
neb_combine.py and neb_final.py, which are useful in analyzing output
|
neb_combine.py and neb_final.py, which are useful in analyzing output
|
||||||
from a NEB calculation. Assume a NEB simulation with M replicas, and
|
from a NEB calculation. Assume a NEB simulation with M replicas, and
|
||||||
the NEB atoms labelled with a specific atom type.
|
the NEB atoms labeled with a specific atom type.
|
||||||
|
|
||||||
The neb_combine.py script extracts atom coords for the NEB atoms from
|
The neb_combine.py script extracts atom coords for the NEB atoms from
|
||||||
all M dump files and creates a single dump file where each snapshot
|
all M dump files and creates a single dump file where each snapshot
|
||||||
|
|
|
@ -110,7 +110,7 @@ USER-OMP.
|
||||||
If this command is specified in an input script, it must be near the
|
If this command is specified in an input script, it must be near the
|
||||||
top of the script, before the simulation box has been defined. This
|
top of the script, before the simulation box has been defined. This
|
||||||
is because it specifies settings that the accelerator packages use in
|
is because it specifies settings that the accelerator packages use in
|
||||||
their intialization, before a simultion is defined.
|
their initialization, before a simulation is defined.
|
||||||
|
|
||||||
This command can also be specified from the command-line when
|
This command can also be specified from the command-line when
|
||||||
launching LAMMPS, using the "-pk" "command-line
|
launching LAMMPS, using the "-pk" "command-line
|
||||||
|
@ -199,7 +199,7 @@ the default.
|
||||||
The {split} keyword can be used for load balancing force calculations
|
The {split} keyword can be used for load balancing force calculations
|
||||||
between CPU and GPU cores in GPU-enabled pair styles. If 0 < {split} <
|
between CPU and GPU cores in GPU-enabled pair styles. If 0 < {split} <
|
||||||
1.0, a fixed fraction of particles is offloaded to the GPU while force
|
1.0, a fixed fraction of particles is offloaded to the GPU while force
|
||||||
calculation for the other particles occurs simulataneously on the CPU.
|
calculation for the other particles occurs simultaneously on the CPU.
|
||||||
If {split} < 0.0, the optimal fraction (based on CPU and GPU timings)
|
If {split} < 0.0, the optimal fraction (based on CPU and GPU timings)
|
||||||
is calculated every 25 timesteps, i.e. dynamic load-balancing across
|
is calculated every 25 timesteps, i.e. dynamic load-balancing across
|
||||||
the CPU and GPU is performed. If {split} = 1.0, all force
|
the CPU and GPU is performed. If {split} = 1.0, all force
|
||||||
|
@ -295,7 +295,7 @@ For more details, including examples of how to set the OMP_NUM_THREADS
|
||||||
environment variable, see the discussion of the {Nthreads} setting on
|
environment variable, see the discussion of the {Nthreads} setting on
|
||||||
this doc page for the "package omp" command. Nthreads is a required
|
this doc page for the "package omp" command. Nthreads is a required
|
||||||
argument for the USER-OMP package. Its meaning is exactly the same
|
argument for the USER-OMP package. Its meaning is exactly the same
|
||||||
for the USER-INTEL pacakge.
|
for the USER-INTEL package.
|
||||||
|
|
||||||
NOTE: If you build LAMMPS with both the USER-INTEL and USER-OMP
|
NOTE: If you build LAMMPS with both the USER-INTEL and USER-OMP
|
||||||
packages, be aware that both packages allow setting of the {Nthreads}
|
packages, be aware that both packages allow setting of the {Nthreads}
|
||||||
|
@ -347,7 +347,7 @@ automatically throughout the run. This typically give performance
|
||||||
within 5 to 10 percent of the optimal fixed fraction.
|
within 5 to 10 percent of the optimal fixed fraction.
|
||||||
|
|
||||||
The {ghost} keyword determines whether or not ghost atoms, i.e. atoms
|
The {ghost} keyword determines whether or not ghost atoms, i.e. atoms
|
||||||
at the boundaries of proessor sub-domains, are offloaded for neighbor
|
at the boundaries of processor sub-domains, are offloaded for neighbor
|
||||||
and force calculations. When the value = "no", ghost atoms are not
|
and force calculations. When the value = "no", ghost atoms are not
|
||||||
offloaded. This option can reduce the amount of data transfer with
|
offloaded. This option can reduce the amount of data transfer with
|
||||||
the coprocessor and can also overlap MPI communication of forces with
|
the coprocessor and can also overlap MPI communication of forces with
|
||||||
|
@ -516,7 +516,7 @@ for OpenMPI. Check your MPI documentation for additional details.
|
||||||
What combination of threads and MPI tasks gives the best performance
|
What combination of threads and MPI tasks gives the best performance
|
||||||
is difficult to predict and can depend on many components of your
|
is difficult to predict and can depend on many components of your
|
||||||
input. Not all features of LAMMPS support OpenMP threading via the
|
input. Not all features of LAMMPS support OpenMP threading via the
|
||||||
USER-OMP packaage and the parallel efficiency can be very different,
|
USER-OMP package and the parallel efficiency can be very different,
|
||||||
too.
|
too.
|
||||||
|
|
||||||
Optional keyword/value pairs can also be specified. Each has a
|
Optional keyword/value pairs can also be specified. Each has a
|
||||||
|
@ -527,7 +527,7 @@ multi-threaded in addition to force calculations. If {neigh} is set
|
||||||
to {no} then neighbor list calculation is performed only by MPI tasks
|
to {no} then neighbor list calculation is performed only by MPI tasks
|
||||||
with no OpenMP threading. If {mode} is {yes} (the default), a
|
with no OpenMP threading. If {mode} is {yes} (the default), a
|
||||||
multi-threaded neighbor list build is used. Using {neigh} = {yes} is
|
multi-threaded neighbor list build is used. Using {neigh} = {yes} is
|
||||||
almost always faster and should produce idential neighbor lists at the
|
almost always faster and should produce identical neighbor lists at the
|
||||||
expense of using more memory. Specifically, neighbor list pages are
|
expense of using more memory. Specifically, neighbor list pages are
|
||||||
allocated for all threads at the same time and each thread works
|
allocated for all threads at the same time and each thread works
|
||||||
within its own pages.
|
within its own pages.
|
||||||
|
|
|
@ -53,7 +53,7 @@ The {rebo} pair style computes the Reactive Empirical Bond Order (REBO)
|
||||||
Potential of "(Brenner)"_#Brenner. Note that this is the so-called
|
Potential of "(Brenner)"_#Brenner. Note that this is the so-called
|
||||||
2nd generation REBO from 2002, not the original REBO from 1990.
|
2nd generation REBO from 2002, not the original REBO from 1990.
|
||||||
As discussed below, 2nd generation REBO is closely related to the
|
As discussed below, 2nd generation REBO is closely related to the
|
||||||
intial AIREBO; it is just a subset of the potential energy terms.
|
initial AIREBO; it is just a subset of the potential energy terms.
|
||||||
|
|
||||||
The AIREBO potential consists of three terms:
|
The AIREBO potential consists of three terms:
|
||||||
|
|
||||||
|
|
|
@ -36,11 +36,11 @@ developed by Pettifor ("Pettifor_1"_#Pettifor_1,
|
||||||
"Pettifor_2"_#Pettifor_2, "Pettifor_3"_#Pettifor_3) and later updated
|
"Pettifor_2"_#Pettifor_2, "Pettifor_3"_#Pettifor_3) and later updated
|
||||||
by Murdick, Zhou, and Ward ("Murdick"_#Murdick, "Ward"_#Ward).
|
by Murdick, Zhou, and Ward ("Murdick"_#Murdick, "Ward"_#Ward).
|
||||||
Currently, BOP potential files for these systems are provided with
|
Currently, BOP potential files for these systems are provided with
|
||||||
LAMMPS: AlCu, CCu, CdTe, CdTeSe, CdZnTe, CuH, GaAs. A sysstem with
|
LAMMPS: AlCu, CCu, CdTe, CdTeSe, CdZnTe, CuH, GaAs. A system with
|
||||||
only a subset of these elements, including a single element (e.g. C or
|
only a subset of these elements, including a single element (e.g. C or
|
||||||
Cu or Al or Ga or Zn or CdZn), can also be modeled by using the
|
Cu or Al or Ga or Zn or CdZn), can also be modeled by using the
|
||||||
appropriate alloy file and assigning all atom types to the
|
appropriate alloy file and assigning all atom types to the
|
||||||
singleelement or subset of elements via the pair_coeff command, as
|
single element or subset of elements via the pair_coeff command, as
|
||||||
discussed below.
|
discussed below.
|
||||||
|
|
||||||
The BOP potential consists of three terms:
|
The BOP potential consists of three terms:
|
||||||
|
@ -49,7 +49,7 @@ The BOP potential consists of three terms:
|
||||||
|
|
||||||
where phi_ij(r_ij) is a short-range two-body function representing the
|
where phi_ij(r_ij) is a short-range two-body function representing the
|
||||||
repulsion between a pair of ion cores, beta_(sigma,ij)(r_ij) and
|
repulsion between a pair of ion cores, beta_(sigma,ij)(r_ij) and
|
||||||
beta_(sigma,ij)(r_ij) are respectively sigma and pi bond ingtegrals,
|
beta_(sigma,ij)(r_ij) are respectively sigma and pi bond integrals,
|
||||||
THETA_(sigma,ij) and THETA_(pi,ij) are sigma and pi bond-orders, and
|
THETA_(sigma,ij) and THETA_(pi,ij) are sigma and pi bond-orders, and
|
||||||
U_prom is the promotion energy for sp-valent systems.
|
U_prom is the promotion energy for sp-valent systems.
|
||||||
|
|
||||||
|
@ -299,7 +299,7 @@ of the g_(sigma,jik)(THETA_ijk) for e_1-e_1-e_1 interaction. The
|
||||||
function can contain up to 10 term thus 10 constants. The first line
|
function can contain up to 10 term thus 10 constants. The first line
|
||||||
can contain up to five constants. If the spline has more than five
|
can contain up to five constants. If the spline has more than five
|
||||||
terms the second line will contain the remaining constants The
|
terms the second line will contain the remaining constants The
|
||||||
following lines will then contain the constants for the remainaing g0,
|
following lines will then contain the constants for the remaining g0,
|
||||||
g1, g2... (for e_1-e_1-e_2) and the other three body
|
g1, g2... (for e_1-e_1-e_2) and the other three body
|
||||||
interactions :l
|
interactions :l
|
||||||
:ule
|
:ule
|
||||||
|
|
|
@ -86,7 +86,7 @@ For style {comb}, the provided potential file {ffield.comb} contains
|
||||||
all currently-available 2nd generation COMB parameterizations: for Si,
|
all currently-available 2nd generation COMB parameterizations: for Si,
|
||||||
Cu, Hf, Ti, O, their oxides and Zr, Zn and U metals. For style
|
Cu, Hf, Ti, O, their oxides and Zr, Zn and U metals. For style
|
||||||
{comb3}, the potential file {ffield.comb3} contains all
|
{comb3}, the potential file {ffield.comb3} contains all
|
||||||
currently-available 3rd generation COMB paramterizations: O, Cu, N, C,
|
currently-available 3rd generation COMB parameterizations: O, Cu, N, C,
|
||||||
H, Ti, Zn and Zr. The status of the optimization of the compounds, for
|
H, Ti, Zn and Zr. The status of the optimization of the compounds, for
|
||||||
example Cu<sub>2</sub>O, TiN and hydrocarbons, are given in the
|
example Cu<sub>2</sub>O, TiN and hydrocarbons, are given in the
|
||||||
following table:
|
following table:
|
||||||
|
|
|
@ -130,7 +130,7 @@ where {alpha} is the damping parameter, and erc() and erfc() are
|
||||||
error-function and complementary error-function terms. This potential
|
error-function and complementary error-function terms. This potential
|
||||||
is essentially a short-range, spherically-truncated,
|
is essentially a short-range, spherically-truncated,
|
||||||
charge-neutralized, shifted, pairwise {1/r} summation. With a
|
charge-neutralized, shifted, pairwise {1/r} summation. With a
|
||||||
manipulation of adding and substracting a self term (for i = j) to the
|
manipulation of adding and subtracting a self term (for i = j) to the
|
||||||
first and second term on the right-hand-side, respectively, and a
|
first and second term on the right-hand-side, respectively, and a
|
||||||
small enough {alpha} damping parameter, the second term shrinks and
|
small enough {alpha} damping parameter, the second term shrinks and
|
||||||
the potential becomes a rapidly-converging real-space summation. With
|
the potential becomes a rapidly-converging real-space summation. With
|
||||||
|
@ -188,7 +188,7 @@ but there is no conceptual problem with extending it to nitrides and
|
||||||
carbides (such as SiC, TiN). Pair coul/strietz used by itself or with
|
carbides (such as SiC, TiN). Pair coul/strietz used by itself or with
|
||||||
any other pair style such as EAM, MEAM, Tersoff, or LJ in
|
any other pair style such as EAM, MEAM, Tersoff, or LJ in
|
||||||
hybrid/overlay mode. To do this, you would need to provide a
|
hybrid/overlay mode. To do this, you would need to provide a
|
||||||
Streitz-Mintmire parameterizaion for the material being modeled.
|
Streitz-Mintmire parameterization for the material being modeled.
|
||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
|
@ -222,7 +222,7 @@ molecule is 500, then its 2 H atoms must have IDs 501 and 502.
|
||||||
|
|
||||||
See the "howto section"_Section_howto.html#howto_8 for more
|
See the "howto section"_Section_howto.html#howto_8 for more
|
||||||
information on how to use the TIP4P pair styles and lists of
|
information on how to use the TIP4P pair styles and lists of
|
||||||
parameters to set. Note that the neighobr list cutoff for Coulomb
|
parameters to set. Note that the neighbor list cutoff for Coulomb
|
||||||
interactions is effectively extended by a distance 2*qdist when using
|
interactions is effectively extended by a distance 2*qdist when using
|
||||||
the TIP4P pair style, to account for the offset distance of the
|
the TIP4P pair style, to account for the offset distance of the
|
||||||
fictitious charges on O atoms in water molecules. Thus it is
|
fictitious charges on O atoms in water molecules. Thus it is
|
||||||
|
|
|
@ -23,11 +23,11 @@ pair_coeff 1 4 78. 1.375 0.112 :pre
|
||||||
|
|
||||||
[Description:]
|
[Description:]
|
||||||
|
|
||||||
Style {coul/diel} computes a Coulomb correction for implict solvent
|
Style {coul/diel} computes a Coulomb correction for implicit solvent
|
||||||
ion interactions in which the dielectric perimittivity is distance dependent.
|
ion interactions in which the dielectric permittivity is distance dependent.
|
||||||
The dielectric permittivity epsilon_D(r) connects to limiting regimes:
|
The dielectric permittivity epsilon_D(r) connects to limiting regimes:
|
||||||
One limit is defined by a small dielectric permittivity (close to vacuum)
|
One limit is defined by a small dielectric permittivity (close to vacuum)
|
||||||
at or close to contact seperation between the ions. At larger separations
|
at or close to contact separation between the ions. At larger separations
|
||||||
the dielectric permittivity reaches a bulk value used in the regular Coulomb
|
the dielectric permittivity reaches a bulk value used in the regular Coulomb
|
||||||
interaction coul/long or coul/cut.
|
interaction coul/long or coul/cut.
|
||||||
The transition is modeled by a hyperbolic function which is incorporated
|
The transition is modeled by a hyperbolic function which is incorporated
|
||||||
|
|
|
@ -95,7 +95,7 @@ entries would be required, etc.
|
||||||
|
|
||||||
At the moment, only a single element parametrization is
|
At the moment, only a single element parametrization is
|
||||||
implemented. However, the author is not aware of other
|
implemented. However, the author is not aware of other
|
||||||
multi-element EDIP parametrizations. If you know any and
|
multi-element EDIP parameterization. If you know any and
|
||||||
you are interest in that, please contact the author of
|
you are interest in that, please contact the author of
|
||||||
the EDIP package.
|
the EDIP package.
|
||||||
|
|
||||||
|
|
|
@ -149,7 +149,7 @@ command.
|
||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
The {limit/eradius} and {pressure/evirials} keywrods are optional.
|
The {limit/eradius} and {pressure/evirials} keywords are optional.
|
||||||
Neither or both must be specified. If not specified they are unset.
|
Neither or both must be specified. If not specified they are unset.
|
||||||
|
|
||||||
The {limit/eradius} keyword is used to restrain electron size from
|
The {limit/eradius} keyword is used to restrain electron size from
|
||||||
|
@ -197,7 +197,7 @@ partitioning changes, the total energy remains similar).
|
||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
NOTE: This implemention of eFF gives a reasonably accurate description
|
NOTE: This implementation of eFF gives a reasonably accurate description
|
||||||
for systems containing nuclei from Z = 1-6 in "all electron"
|
for systems containing nuclei from Z = 1-6 in "all electron"
|
||||||
representations. For systems with increasingly non-spherical
|
representations. For systems with increasingly non-spherical
|
||||||
electrons, Users should use the ECP representations. ECPs are now
|
electrons, Users should use the ECP representations. ECPs are now
|
||||||
|
@ -284,7 +284,7 @@ that package. See the "Making LAMMPS"_Section_start.html#start_3
|
||||||
section for more info.
|
section for more info.
|
||||||
|
|
||||||
These pair styles require that particles store electron attributes
|
These pair styles require that particles store electron attributes
|
||||||
such as radius, radial velocity, and radital force, as defined by the
|
such as radius, radial velocity, and radial force, as defined by the
|
||||||
"atom_style"_atom_style.html. The {electron} atom style does all of
|
"atom_style"_atom_style.html. The {electron} atom style does all of
|
||||||
this.
|
this.
|
||||||
|
|
||||||
|
|
|
@ -97,7 +97,7 @@ pair_coeff * * Na Cl ffield.eim Na Na Na Cl :pre
|
||||||
The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
|
The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
|
||||||
The filename is the EIM potential file. The Na and Cl arguments
|
The filename is the EIM potential file. The Na and Cl arguments
|
||||||
(before the file name) are the two elements for which info will be
|
(before the file name) are the two elements for which info will be
|
||||||
extracted from the potentail file. The first three trailing Na
|
extracted from the potential file. The first three trailing Na
|
||||||
arguments map LAMMPS atom types 1,2,3 to the EIM Na element. The
|
arguments map LAMMPS atom types 1,2,3 to the EIM Na element. The
|
||||||
final Cl argument maps LAMMPS atom type 4 to the EIM Cl element.
|
final Cl argument maps LAMMPS atom type 4 to the EIM Cl element.
|
||||||
|
|
||||||
|
|
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue