First batch of spelling fixes in manual
This commit is contained in:
@ -476,7 +476,7 @@ IMPORTANT NOTE: the angletype option has one additional affect, namely
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since they will not be SHAKEn but neither will the angle force by computed
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since they will not be SHAKEn but neither will the angle force by computed
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for style region, a coeff of INF means + or - infinity (all the way
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for style region, a coeff of INF means + or - infinity (all the way
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to the boundary)
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to the boundary)
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an atom can be assigned to multiple constraints, the contraints will be
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an atom can be assigned to multiple constraints, the constraints will be
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applied in the reverse order they are assigned to that atom
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applied in the reverse order they are assigned to that atom
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(e.g. each timestep, the last fix assigned to an atom will be applied
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(e.g. each timestep, the last fix assigned to an atom will be applied
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to it first, then the next-to-last applied second, etc)
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to it first, then the next-to-last applied second, etc)
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@ -1263,7 +1263,7 @@ when using constraints with the minimizer, fixes are
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applied when atoms move except for the following
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applied when atoms move except for the following
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fixes associated with temperature control are not allowed
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fixes associated with temperature control are not allowed
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(rescale, hoover/drag, langevin)
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(rescale, hoover/drag, langevin)
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the minimizer does not invoke the "fix style shake" contraints on
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the minimizer does not invoke the "fix style shake" constraints on
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bond lengths
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bond lengths
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the minimizer does not invoke pressure control or volume control settings
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the minimizer does not invoke pressure control or volume control settings
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for good convergence, should specify use of smooth nonbond force fields
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for good convergence, should specify use of smooth nonbond force fields
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@ -167,7 +167,7 @@ tool on the small-system data file.</P>
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<P>
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<P>
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(6) flow</P>
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(6) flow</P>
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<P>
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<P>
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2-d flow of Lennard-Jones atoms in a channel using various contraint
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2-d flow of Lennard-Jones atoms in a channel using various constraint
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options.</P>
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options.</P>
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<P>
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<P>
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(7) polymer</P>
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(7) polymer</P>
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@ -294,7 +294,7 @@ assign a group of atoms to a particular constraint
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use appropriate number of coeffs for a particular style
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use appropriate number of coeffs for a particular style
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the constraint itself is defined by the "fix style" command
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the constraint itself is defined by the "fix style" command
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multiple groups of atoms can be assigned to the same constraint
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multiple groups of atoms can be assigned to the same constraint
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an atom can be assigned to multiple constraints, the contraints will be
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an atom can be assigned to multiple constraints, the constraints will be
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applied in the reverse order they are assigned to that atom
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applied in the reverse order they are assigned to that atom
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(e.g. each timestep, the last fix assigned to an atom will be applied
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(e.g. each timestep, the last fix assigned to an atom will be applied
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to it first, then the next-to-last applied second, etc)
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to it first, then the next-to-last applied second, etc)
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@ -574,11 +574,11 @@ group of atoms correctly. :dd
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{Bad quadratic solve for particle/line collision} :dt
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{Bad quadratic solve for particle/line collision} :dt
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This is an internal error. It should nornally not occur. :dd
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This is an internal error. It should normally not occur. :dd
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{Bad quadratic solve for particle/tri collision} :dt
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{Bad quadratic solve for particle/tri collision} :dt
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This is an internal error. It should nornally not occur. :dd
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This is an internal error. It should normally not occur. :dd
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{Bad real space Coulomb cutoff in fix tune/kspace} :dt
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{Bad real space Coulomb cutoff in fix tune/kspace} :dt
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@ -912,7 +912,7 @@ Atoms can not be added afterwards to this fix option. :dd
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{Cannot append atoms to a triclinic box} :dt
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{Cannot append atoms to a triclinic box} :dt
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The simulation box must be defined with edges alligned with the
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The simulation box must be defined with edges aligned with the
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Cartesian axes. :dd
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Cartesian axes. :dd
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{Cannot balance in z dimension for 2d simulation} :dt
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{Cannot balance in z dimension for 2d simulation} :dt
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@ -1327,7 +1327,7 @@ Self-explanatory. :dd
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This file is created when you use some LAMMPS features, to indicate
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This file is created when you use some LAMMPS features, to indicate
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what paper you should cite on behalf of those who implemented
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what paper you should cite on behalf of those who implemented
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the feature. Check that you have write priveleges into the directory
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the feature. Check that you have write privileges into the directory
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you are running in. :dd
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you are running in. :dd
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{Cannot open log.lammps for writing} :dt
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{Cannot open log.lammps for writing} :dt
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@ -2088,7 +2088,7 @@ Self-explanatory. :dd
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{Cannot use lines with fix srd unless overlap is set} :dt
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{Cannot use lines with fix srd unless overlap is set} :dt
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This is because line segements are connected to each other. :dd
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This is because line segments are connected to each other. :dd
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{Cannot use multiple fix wall commands with pair brownian} :dt
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{Cannot use multiple fix wall commands with pair brownian} :dt
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@ -2790,7 +2790,7 @@ Self-explanatory. :dd
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{Compute erotate/asphere requires extended particles} :dt
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{Compute erotate/asphere requires extended particles} :dt
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This compute cannot be used with point paritlces. :dd
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This compute cannot be used with point particles. :dd
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{Compute erotate/rigid with non-rigid fix-ID} :dt
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{Compute erotate/rigid with non-rigid fix-ID} :dt
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@ -3079,7 +3079,7 @@ Self-explanatory. :dd
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{Compute temp/asphere requires extended particles} :dt
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{Compute temp/asphere requires extended particles} :dt
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This compute cannot be used with point paritlces. :dd
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This compute cannot be used with point particles. :dd
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{Compute temp/body requires atom style body} :dt
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{Compute temp/body requires atom style body} :dt
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@ -3524,12 +3524,12 @@ path and name are correct. :dd
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{Could not process Python file} :dt
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{Could not process Python file} :dt
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The Python code in the specified file was not run sucessfully by
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The Python code in the specified file was not run successfully by
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Python, probably due to errors in the Python code. :dd
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Python, probably due to errors in the Python code. :dd
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{Could not process Python string} :dt
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{Could not process Python string} :dt
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The Python code in the here string was not run sucessfully by Python,
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The Python code in the here string was not run successfully by Python,
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probably due to errors in the Python code. :dd
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probably due to errors in the Python code. :dd
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{Coulomb PPPMDisp order has been reduced below minorder} :dt
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{Coulomb PPPMDisp order has been reduced below minorder} :dt
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@ -4385,7 +4385,7 @@ Self-explanatory. :dd
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{Fix ave/chunk does not use chunk/atom compute} :dt
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{Fix ave/chunk does not use chunk/atom compute} :dt
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The specified conpute is not for a compute chunk/atom command. :dd
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The specified compute is not for a compute chunk/atom command. :dd
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{Fix ave/chunk fix does not calculate a per-atom array} :dt
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{Fix ave/chunk fix does not calculate a per-atom array} :dt
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@ -4970,7 +4970,7 @@ Self-explanatory. :dd
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{Fix langevin angmom requires extended particles} :dt
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{Fix langevin angmom requires extended particles} :dt
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This fix option cannot be used with point paritlces. :dd
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This fix option cannot be used with point particles. :dd
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{Fix langevin omega is not yet implemented with kokkos} :dt
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{Fix langevin omega is not yet implemented with kokkos} :dt
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@ -7361,7 +7361,7 @@ This should not occur. Report the problem to the developers. :dd
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Lost atoms are checked for each time thermo output is done. See the
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Lost atoms are checked for each time thermo output is done. See the
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thermo_modify lost command for options. Lost atoms usually indicate
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thermo_modify lost command for options. Lost atoms usually indicate
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bad dynamics, e.g. atoms have been blown far out of the simulation
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bad dynamics, e.g. atoms have been blown far out of the simulation
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box, or moved futher than one processor's sub-domain away before
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box, or moved further than one processor's sub-domain away before
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reneighboring. :dd
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reneighboring. :dd
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{MEAM library error %d} :dt
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{MEAM library error %d} :dt
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@ -9166,7 +9166,7 @@ Self-explanatory. :dd
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{Python function evaluation failed} :dt
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{Python function evaluation failed} :dt
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The Python function did not run succesfully and/or did not return a
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The Python function did not run successfully and/or did not return a
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value (if it is supposed to return a value). This is probably due to
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value (if it is supposed to return a value). This is probably due to
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some error condition in the function. :dd
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some error condition in the function. :dd
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@ -10654,7 +10654,7 @@ Only atom-style variables can be used. :dd
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{Variable for region cylinder is invalid style} :dt
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{Variable for region cylinder is invalid style} :dt
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Only equal-style varaibles are allowed. :dd
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Only equal-style variables are allowed. :dd
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{Variable for region is invalid style} :dt
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{Variable for region is invalid style} :dt
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@ -10666,7 +10666,7 @@ Self-explanatory. :dd
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{Variable for region sphere is invalid style} :dt
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{Variable for region sphere is invalid style} :dt
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Only equal-style varaibles are allowed. :dd
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Only equal-style variables are allowed. :dd
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{Variable for restart is invalid style} :dt
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{Variable for restart is invalid style} :dt
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@ -11414,7 +11414,7 @@ The command options you have used caused atoms to be lost. :dd
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Lost atoms are checked for each time thermo output is done. See the
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Lost atoms are checked for each time thermo output is done. See the
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thermo_modify lost command for options. Lost atoms usually indicate
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thermo_modify lost command for options. Lost atoms usually indicate
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bad dynamics, e.g. atoms have been blown far out of the simulation
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bad dynamics, e.g. atoms have been blown far out of the simulation
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box, or moved futher than one processor's sub-domain away before
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box, or moved further than one processor's sub-domain away before
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reneighboring. :dd
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reneighboring. :dd
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{MSM mesh too small, increasing to 2 points in each direction} :dt
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{MSM mesh too small, increasing to 2 points in each direction} :dt
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@ -140,7 +140,7 @@ for more details.
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The 6 moments of inertia (ixx,iyy,izz,ixy,ixz,iyz) should be the
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The 6 moments of inertia (ixx,iyy,izz,ixy,ixz,iyz) should be the
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values consistent with the current orientation of the rigid body
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values consistent with the current orientation of the rigid body
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around its center of mass. The values are with respect to the
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around its center of mass. The values are with respect to the
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simulation box XYZ axes, not with respect to the prinicpal axes of the
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simulation box XYZ axes, not with respect to the principal axes of the
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rigid body itself. LAMMPS performs the latter calculation internally.
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rigid body itself. LAMMPS performs the latter calculation internally.
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The coordinates of each sub-particle are specified as its x,y,z
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The coordinates of each sub-particle are specified as its x,y,z
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displacement from the center-of-mass of the body particle. The
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displacement from the center-of-mass of the body particle. The
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@ -218,7 +218,7 @@ wish; see the "read_data"_read_data.html command for more details.
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The 6 moments of inertia (ixx,iyy,izz,ixy,ixz,iyz) should be the
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The 6 moments of inertia (ixx,iyy,izz,ixy,ixz,iyz) should be the
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values consistent with the current orientation of the rigid body
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values consistent with the current orientation of the rigid body
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around its center of mass. The values are with respect to the
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around its center of mass. The values are with respect to the
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simulation box XYZ axes, not with respect to the prinicpal axes of the
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simulation box XYZ axes, not with respect to the principal axes of the
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rigid body itself. LAMMPS performs the latter calculation internally.
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rigid body itself. LAMMPS performs the latter calculation internally.
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The coordinates of each vertex are specified as its x,y,z displacement
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The coordinates of each vertex are specified as its x,y,z displacement
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from the center-of-mass of the body particle. The center-of-mass
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from the center-of-mass of the body particle. The center-of-mass
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@ -138,7 +138,7 @@ This compute is part of the ASPHERE package. It is only enabled if
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LAMMPS was built with that package. See the "Making
|
LAMMPS was 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.
|
||||||
|
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This compute requires that atoms store angular momementum and a
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This compute requires that atoms store angular momentum and a
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||||||
quaternion as defined by the "atom_style ellipsoid"_atom_style.html
|
quaternion as defined by the "atom_style ellipsoid"_atom_style.html
|
||||||
command.
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command.
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|
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@ -120,7 +120,7 @@ This compute is part of the BODY package. It is only enabled if
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LAMMPS was built with that package. See the "Making
|
LAMMPS was 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.
|
||||||
|
|
||||||
This compute requires that atoms store angular momementum and a
|
This compute requires that atoms store angular momentum and a
|
||||||
quaternion as defined by the "atom_style body"_atom_style.html
|
quaternion as defined by the "atom_style body"_atom_style.html
|
||||||
command.
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command.
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@ -638,7 +638,7 @@ pipe:: Input/output error :pre
|
|||||||
which can be safely ignored. Other warnings
|
which can be safely ignored. Other warnings
|
||||||
and errors have to be addressed according to the FFmpeg documentation.
|
and errors have to be addressed according to the FFmpeg documentation.
|
||||||
One known issue is that certain movie file formats (e.g. MPEG level 1
|
One known issue is that certain movie file formats (e.g. MPEG level 1
|
||||||
and 2 format streams) have video bandwith limits that can be crossed
|
and 2 format streams) have video bandwidth limits that can be crossed
|
||||||
when rendering too large of image sizes. Typical warnings look like
|
when rendering too large of image sizes. Typical warnings look like
|
||||||
this:
|
this:
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||||||
|
|
||||||
|
|||||||
@ -580,10 +580,10 @@ This fix is not invoked during "energy minimization"_minimize.html.
|
|||||||
[Restrictions:]
|
[Restrictions:]
|
||||||
|
|
||||||
You cannot apply x, y, or z deformations to a dimension that is
|
You cannot apply x, y, or z deformations to a dimension that is
|
||||||
shrink-wrapped via the "boundary"_boundary.html comamnd.
|
shrink-wrapped via the "boundary"_boundary.html command.
|
||||||
|
|
||||||
You cannot apply xy, yz, or xz deformations to a 2nd dimension (y in
|
You cannot apply xy, yz, or xz deformations to a 2nd dimension (y in
|
||||||
xy) that is shrink-wrapped via the "boundary"_boundary.html comamnd.
|
xy) that is shrink-wrapped via the "boundary"_boundary.html command.
|
||||||
|
|
||||||
[Related commands:]
|
[Related commands:]
|
||||||
|
|
||||||
|
|||||||
@ -62,7 +62,7 @@ as a (Ns+1 x Ns+1) matrix in inverse time units. Matrices that are
|
|||||||
optimal for a given application and the system of choice can be
|
optimal for a given application and the system of choice can be
|
||||||
obtained from "(GLE4MD)"_#GLE4MD.
|
obtained from "(GLE4MD)"_#GLE4MD.
|
||||||
|
|
||||||
Equilibrium sampling a temperature T is obtained by specifiying the
|
Equilibrium sampling a temperature T is obtained by specifying the
|
||||||
target value as the {Tstart} and {Tstop} arguments, so that the diffusion
|
target value as the {Tstart} and {Tstop} arguments, so that the diffusion
|
||||||
matrix that gives canonical sampling for a given A is computed automatically.
|
matrix that gives canonical sampling for a given A is computed automatically.
|
||||||
However, the GLE framework also allow for non-equilibrium sampling, that
|
However, the GLE framework also allow for non-equilibrium sampling, that
|
||||||
|
|||||||
@ -76,7 +76,7 @@ specified as an equal-style "variable"_variable.html. If the value is
|
|||||||
a variable, it should be specified as v_name, where name is the
|
a variable, it should be specified as v_name, where name is the
|
||||||
variable name. In this case, the variable will be evaluated each
|
variable name. In this case, the variable will be evaluated each
|
||||||
timestep, and its value used to determine the quantity. You should
|
timestep, and its value used to determine the quantity. You should
|
||||||
insure that the variable calculates a result in the approriate units,
|
insure that the variable calculates a result in the appropriate units,
|
||||||
e.g. force/mass or degrees.
|
e.g. force/mass or degrees.
|
||||||
|
|
||||||
Equal-style variables can specify formulas with various mathematical
|
Equal-style variables can specify formulas with various mathematical
|
||||||
|
|||||||
@ -136,7 +136,7 @@ This fix is part of the ASPHERE package. It is only enabled if LAMMPS
|
|||||||
was built with that package. See the "Making
|
was 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.
|
||||||
|
|
||||||
This fix requires that atoms store torque and angular momementum and a
|
This fix requires that atoms store torque and angular momentum and a
|
||||||
quaternion as defined by the "atom_style ellipsoid"_atom_style.html
|
quaternion as defined by the "atom_style ellipsoid"_atom_style.html
|
||||||
command.
|
command.
|
||||||
|
|
||||||
|
|||||||
@ -135,7 +135,7 @@ This fix is part of the BODY package. It is only enabled if LAMMPS
|
|||||||
was built with that package. See the "Making
|
was 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.
|
||||||
|
|
||||||
This fix requires that atoms store torque and angular momementum and a
|
This fix requires that atoms store torque and angular momentum and a
|
||||||
quaternion as defined by the "atom_style body"_atom_style.html
|
quaternion as defined by the "atom_style body"_atom_style.html
|
||||||
command.
|
command.
|
||||||
|
|
||||||
|
|||||||
@ -161,7 +161,7 @@ This fix is part of the ASPHERE package. It is only enabled if LAMMPS
|
|||||||
was built with that package. See the "Making
|
was 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.
|
||||||
|
|
||||||
This fix requires that atoms store torque and angular momementum and a
|
This fix requires that atoms store torque and angular momentum and a
|
||||||
quaternion as defined by the "atom_style ellipsoid"_atom_style.html
|
quaternion as defined by the "atom_style ellipsoid"_atom_style.html
|
||||||
command.
|
command.
|
||||||
|
|
||||||
|
|||||||
@ -160,7 +160,7 @@ This fix is part of the BODY package. It is only enabled if LAMMPS
|
|||||||
was built with that package. See the "Making
|
was 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.
|
||||||
|
|
||||||
This fix requires that atoms store torque and angular momementum and a
|
This fix requires that atoms store torque and angular momentum and a
|
||||||
quaternion as defined by the "atom_style body"_atom_style.html
|
quaternion as defined by the "atom_style body"_atom_style.html
|
||||||
command.
|
command.
|
||||||
|
|
||||||
|
|||||||
@ -71,7 +71,7 @@ This fix is part of the ASPHERE package. It is only enabled if LAMMPS
|
|||||||
was built with that package. See the "Making
|
was 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.
|
||||||
|
|
||||||
This fix requires that atoms store torque and angular momementum and a
|
This fix requires that atoms store torque and angular momentum and a
|
||||||
quaternion as defined by the "atom_style ellipsoid"_atom_style.html
|
quaternion as defined by the "atom_style ellipsoid"_atom_style.html
|
||||||
command.
|
command.
|
||||||
|
|
||||||
|
|||||||
@ -49,7 +49,7 @@ This fix is part of the ASPHERE package. It is only enabled if LAMMPS
|
|||||||
was built with that package. See the "Making
|
was 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.
|
||||||
|
|
||||||
This fix requires that atoms store torque and angular momementum and a
|
This fix requires that atoms store torque and angular momentum and a
|
||||||
quaternion as defined by the "atom_style ellipsoid"_atom_style.html
|
quaternion as defined by the "atom_style ellipsoid"_atom_style.html
|
||||||
command.
|
command.
|
||||||
|
|
||||||
|
|||||||
@ -47,7 +47,7 @@ This fix is part of the BODY package. It is only enabled if LAMMPS
|
|||||||
was built with that package. See the "Making
|
was 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.
|
||||||
|
|
||||||
This fix requires that atoms store torque and angular momementum and a
|
This fix requires that atoms store torque and angular momentum and a
|
||||||
quaternion as defined by the "atom_style body"_atom_style.html
|
quaternion as defined by the "atom_style body"_atom_style.html
|
||||||
command.
|
command.
|
||||||
|
|
||||||
|
|||||||
@ -48,8 +48,8 @@ unaltered, pressures computed by thermodynamic output will still be
|
|||||||
very large for overlapped configurations.
|
very large for overlapped configurations.
|
||||||
|
|
||||||
NOTE: You should not use "fix shake"_fix_shake.html in conjunction
|
NOTE: You should not use "fix shake"_fix_shake.html in conjunction
|
||||||
with this fix. That is because fix shake applies contraint forces
|
with this fix. That is because fix shake applies constraint forces
|
||||||
based on the predicted postitions of atoms after the next timestep.
|
based on the predicted positions of atoms after the next timestep.
|
||||||
It has no way of knowing the timestep may change due to this fix,
|
It has no way of knowing the timestep may change due to this fix,
|
||||||
which will cause the constraint forces to be invalid. A better
|
which will cause the constraint forces to be invalid. A better
|
||||||
strategy is to turn off fix shake when performing initial dynamics
|
strategy is to turn off fix shake when performing initial dynamics
|
||||||
|
|||||||
@ -137,7 +137,7 @@ This fix is part of the ASPHERE package. It is only enabled if LAMMPS
|
|||||||
was built with that package. See the "Making
|
was 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.
|
||||||
|
|
||||||
This fix requires that atoms store torque and angular momementum and a
|
This fix requires that atoms store torque and angular momentum and a
|
||||||
quaternion as defined by the "atom_style ellipsoid"_atom_style.html
|
quaternion as defined by the "atom_style ellipsoid"_atom_style.html
|
||||||
command.
|
command.
|
||||||
|
|
||||||
|
|||||||
@ -136,7 +136,7 @@ This fix is part of the BODY package. It is only enabled if LAMMPS
|
|||||||
was built with that package. See the "Making
|
was 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.
|
||||||
|
|
||||||
This fix requires that atoms store torque and angular momementum and a
|
This fix requires that atoms store torque and angular momentum and a
|
||||||
quaternion as defined by the "atom_style body"_atom_style.html
|
quaternion as defined by the "atom_style body"_atom_style.html
|
||||||
command.
|
command.
|
||||||
|
|
||||||
|
|||||||
@ -31,7 +31,7 @@ The fix applies an orientation-dependent force to atoms near a planar
|
|||||||
grain boundary which can be used to induce grain boundary migration
|
grain boundary which can be used to induce grain boundary migration
|
||||||
(in the direction perpendicular to the grain boundary plane). The
|
(in the direction perpendicular to the grain boundary plane). The
|
||||||
motivation and explanation of this force and its application are
|
motivation and explanation of this force and its application are
|
||||||
described in "(Janssens)"_#Janssens. The adaptiation to bcc crystals
|
described in "(Janssens)"_#Janssens. The adaptation to bcc crystals
|
||||||
is described in "(Wicaksono1)"_#Wicaksono1. The computed force is only
|
is described in "(Wicaksono1)"_#Wicaksono1. The computed force is only
|
||||||
applied to atoms in the fix group.
|
applied to atoms in the fix group.
|
||||||
|
|
||||||
|
|||||||
@ -81,7 +81,7 @@ are the same. Eventually the fix qeq/reax command will be deprecated.
|
|||||||
The QEq method minimizes the electrostatic energy of the system (or
|
The QEq method minimizes the electrostatic energy of the system (or
|
||||||
equalizes the derivative of energy with respect to charge of all the
|
equalizes the derivative of energy with respect to charge of all the
|
||||||
atoms) by adjusting the partial charge on individual atoms based on
|
atoms) by adjusting the partial charge on individual atoms based on
|
||||||
interactions with their neighbors within {cutoff}. It reqires a few
|
interactions with their neighbors within {cutoff}. It requires a few
|
||||||
parameters, in {metal} units, for each atom type which provided in a
|
parameters, in {metal} units, for each atom type which provided in a
|
||||||
file specified by {qfile}. The file has the following format
|
file specified by {qfile}. The file has the following format
|
||||||
|
|
||||||
@ -91,7 +91,7 @@ file specified by {qfile}. The file has the following format
|
|||||||
Ntype chi eta gamma zeta qcore :pre
|
Ntype chi eta gamma zeta qcore :pre
|
||||||
|
|
||||||
There is one line per atom type with the following parameters.
|
There is one line per atom type with the following parameters.
|
||||||
Only a subset of the parameters is used by each QEq style as descibed
|
Only a subset of the parameters is used by each QEq style as described
|
||||||
below, thus the others can be set to 0.0 if desired.
|
below, thus the others can be set to 0.0 if desired.
|
||||||
|
|
||||||
{chi} = electronegativity in energy units
|
{chi} = electronegativity in energy units
|
||||||
|
|||||||
@ -40,7 +40,7 @@ charge equilibration performed by fix qeq/reax, see the
|
|||||||
|
|
||||||
The QEq method minimizes the electrostatic energy of the system by
|
The QEq method minimizes the electrostatic energy of the system by
|
||||||
adjusting the partial charge on individual atoms based on interactions
|
adjusting the partial charge on individual atoms based on interactions
|
||||||
with their neighbors. It reqires some parameters for each atom type.
|
with their neighbors. It requires some parameters for each atom type.
|
||||||
If the {params} setting above is the word "reax/c", then these are
|
If the {params} setting above is the word "reax/c", then these are
|
||||||
extracted from the "pair_style reax/c"_pair_reax_c.html command and
|
extracted from the "pair_style reax/c"_pair_reax_c.html command and
|
||||||
the ReaxFF force field file it reads in. If a file name is specified
|
the ReaxFF force field file it reads in. If a file name is specified
|
||||||
|
|||||||
@ -129,7 +129,7 @@ number of small rigid bodies. Each body is assigned to the atom
|
|||||||
closest to the geometrical center of the body. The fix operates using
|
closest to the geometrical center of the body. The fix operates using
|
||||||
local lists of rigid bodies owned by each processor and information is
|
local lists of rigid bodies owned by each processor and information is
|
||||||
exchanged and summed via local communication between neighboring
|
exchanged and summed via local communication between neighboring
|
||||||
processors when ghost atom info is accumlated.
|
processors when ghost atom info is accumulated.
|
||||||
|
|
||||||
NOTE: To use the {rigid/small} styles the ghost atom cutoff must be
|
NOTE: To use the {rigid/small} styles the ghost atom cutoff must be
|
||||||
large enough to span the distance between the atom that owns the body
|
large enough to span the distance between the atom that owns the body
|
||||||
@ -262,7 +262,7 @@ and bond interactions within each rigid body, as they no longer
|
|||||||
contribute to the motion. The "neigh_modify
|
contribute to the motion. The "neigh_modify
|
||||||
exclude"_neigh_modify.html and "delete_bonds"_delete_bonds.html
|
exclude"_neigh_modify.html and "delete_bonds"_delete_bonds.html
|
||||||
commands are used to do this. If the rigid bodies have strongly
|
commands are used to do this. If the rigid bodies have strongly
|
||||||
overalapping atoms, you may need to turn off these interactions to
|
overlapping atoms, you may need to turn off these interactions to
|
||||||
avoid numerical problems due to large equal/opposite intra-body forces
|
avoid numerical problems due to large equal/opposite intra-body forces
|
||||||
swamping the contribution of small inter-body forces.
|
swamping the contribution of small inter-body forces.
|
||||||
|
|
||||||
@ -530,7 +530,7 @@ back into the box.
|
|||||||
The 6 moments of inertia (ixx,iyy,izz,ixy,ixz,iyz) should be the
|
The 6 moments of inertia (ixx,iyy,izz,ixy,ixz,iyz) should be the
|
||||||
values consistent with the current orientation of the rigid body
|
values consistent with the current orientation of the rigid body
|
||||||
around its center of mass. The values are with respect to the
|
around its center of mass. The values are with respect to the
|
||||||
simulation box XYZ axes, not with respect to the prinicpal axes of the
|
simulation box XYZ axes, not with respect to the principal axes of the
|
||||||
rigid body itself. LAMMPS performs the latter calculation internally.
|
rigid body itself. LAMMPS performs the latter calculation internally.
|
||||||
|
|
||||||
The (vxcm,vycm,vzcm) values are the velocity of the center of mass.
|
The (vxcm,vycm,vzcm) values are the velocity of the center of mass.
|
||||||
@ -580,7 +580,7 @@ also accounted for by this fix.
|
|||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
If your simlulation is a hybrid model with a mixture of rigid bodies
|
If your simulation is a hybrid model with a mixture of rigid bodies
|
||||||
and non-rigid particles (e.g. solvent) there are several ways these
|
and non-rigid particles (e.g. solvent) there are several ways these
|
||||||
rigid fixes can be used in tandem with "fix nve"_fix_nve.html, "fix
|
rigid fixes can be used in tandem with "fix nve"_fix_nve.html, "fix
|
||||||
nvt"_fix_nh.html, "fix npt"_fix_nh.html, and "fix nph"_fix_nh.html.
|
nvt"_fix_nh.html, "fix npt"_fix_nh.html, and "fix nph"_fix_nh.html.
|
||||||
|
|||||||
@ -63,7 +63,7 @@ control on the error. For error control, use the rkf45 ODE solver.
|
|||||||
|
|
||||||
The rkf45 method adjusts the step-size so that the local truncation error is held
|
The rkf45 method adjusts the step-size so that the local truncation error is held
|
||||||
within the specified absolute and relative tolerances. The initial step-size {h0}
|
within the specified absolute and relative tolerances. The initial step-size {h0}
|
||||||
can be specified by the user or estimated internally. It is recommeded that the user
|
can be specified by the user or estimated internally. It is recommended that the user
|
||||||
specify {h0} since this will generally reduced the number of ODE integration steps
|
specify {h0} since this will generally reduced the number of ODE integration steps
|
||||||
required. {h0} is defined as {dt / min_steps} if min_steps >= 1. If min_steps == 0,
|
required. {h0} is defined as {dt / min_steps} if min_steps >= 1. If min_steps == 0,
|
||||||
{h0} is estimated such that an explicit Euler method would likely produce
|
{h0} is estimated such that an explicit Euler method would likely produce
|
||||||
|
|||||||
@ -47,7 +47,7 @@ enables a longer timestep.
|
|||||||
[SHAKE vs RATTLE:]
|
[SHAKE vs RATTLE:]
|
||||||
|
|
||||||
The SHAKE algorithm was invented for schemes such as standard Verlet
|
The SHAKE algorithm was invented for schemes such as standard Verlet
|
||||||
timesteppnig, where only the coordinates are integrated and the
|
timestepping, where only the coordinates are integrated and the
|
||||||
velocities are approximated as finite differences to the trajectories
|
velocities are approximated as finite differences to the trajectories
|
||||||
("Ryckaert et al. (1977)"_#Ryckaert). If the velocities are
|
("Ryckaert et al. (1977)"_#Ryckaert). If the velocities are
|
||||||
integrated explicitly, as with velocity Verlet which is what LAMMPS
|
integrated explicitly, as with velocity Verlet which is what LAMMPS
|
||||||
|
|||||||
@ -300,7 +300,7 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more
|
|||||||
info.
|
info.
|
||||||
|
|
||||||
These fixes can only be used for 3d simulations and orthogonal
|
These fixes can only be used for 3d simulations and orthogonal
|
||||||
simlulation boxes. You must also use periodic
|
simulation boxes. You must also use periodic
|
||||||
"boundary"_boundary.html conditions.
|
"boundary"_boundary.html conditions.
|
||||||
|
|
||||||
[Related commands:]
|
[Related commands:]
|
||||||
|
|||||||
@ -155,7 +155,7 @@ The mass and center-of-mass coordinates (Xc,Yc,Zc) are
|
|||||||
self-explanatory. The 6 moments of inertia (ixx,iyy,izz,ixy,ixz,iyz)
|
self-explanatory. The 6 moments of inertia (ixx,iyy,izz,ixy,ixz,iyz)
|
||||||
should be the values consistent with the current orientation of the
|
should be the values consistent with the current orientation of the
|
||||||
rigid body around its center of mass. The values are with respect to
|
rigid body around its center of mass. The values are with respect to
|
||||||
the simulation box XYZ axes, not with respect to the prinicpal axes of
|
the simulation box XYZ axes, not with respect to the principal axes of
|
||||||
the rigid body itself. LAMMPS performs the latter calculation
|
the rigid body itself. LAMMPS performs the latter calculation
|
||||||
internally.
|
internally.
|
||||||
|
|
||||||
|
|||||||
@ -285,7 +285,7 @@ region 2 sphere 10.0 10.0 0.0 5 move v_dx NULL NULL :pre
|
|||||||
|
|
||||||
Note that the initial displacemet is 0.0, though that is not required.
|
Note that the initial displacemet is 0.0, though that is not required.
|
||||||
|
|
||||||
Either of these varaibles would "wiggle" the region back and forth in
|
Either of these variables would "wiggle" the region back and forth in
|
||||||
the y direction:
|
the y direction:
|
||||||
|
|
||||||
variable dy equal swiggle(0,5,100)
|
variable dy equal swiggle(0,5,100)
|
||||||
|
|||||||
Reference in New Issue
Block a user