Commit 22954a4c authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2938 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent c318361d

doc/Section_errors.html

+325 −84
Original line number Diff line number Diff line
@@ -556,13 +556,34 @@ command. 
<DD>The create_box command cannot be used after a read_data, read_restart,

or create_box command. 



<DT><I>Cannot delete group all</I> 



<DD>Self-explanatory. 



<DT><I>Cannot delete group currently used by a compute</I> 



<DD>Self-explanatory. 



<DT><I>Cannot delete group currently used by a dump</I> 



<DD>Self-explanatory. 



<DT><I>Cannot delete group currently used by a fix</I> 



<DD>Self-explanatory. 



<DT><I>Cannot delete group currently used by atom_modify first</I> 



<DD>Self-explanatory. 



<DT><I>Cannot displace_box on a non-periodic boundary</I> 



<DD>Self-explanatory. 



<DT><I>Cannot dump scaled coords with triclinic box</I> 

<DT><I>Cannot evaporate atoms in atom_modify first group</I> 



<DD>Use dump custom with x,y,z instead. 

<DD>This is a restriction due to the way atoms are organized in

a list to enable the atom_modify first command. 



<DT><I>Cannot find delete_bonds group ID</I>
@@ -651,11 +672,21 @@ correct. 
<DD>The output file for the fix rdf command cannot be opened.  Check that

the path and name are correct. 



<DT><I>Cannot open fix reax/bonds file %s</I> 



<DD>The output file for the fix reax/bonds command cannot be opened.

Check that the path and name are correct. 



<DT><I>Cannot open fix tmd file %s</I> 



<DD>The output file for the fix tmd command cannot be opened.  Check that

the path and name are correct. 



<DT><I>Cannot open fix ttm file %s</I> 



<DD>The output file for the fix ttm command cannot be opened.  Check that

the path and name are correct. 



<DT><I>Cannot open gzipped file</I> 



<DD>LAMMPS is attempting to open a gzipped version of the specified file
@@ -834,6 +865,10 @@ an atom map to be created. 


<DD>Self-explanatory. 



<DT><I>Cannot use fix box/relax on a non-periodic dimension</I> 



<DD>Only periodic dimensions can be controlled with this fix. 



<DT><I>Cannot use fix deform trate on a box with zero tilt</I> 



<DD>The trate style alters the current strain.
@@ -850,10 +885,6 @@ an atom map to be created. 


<DD>This feature is not yet supported. 



<DT><I>Cannot use fix nph without per-type mass defined</I> 



<DD>The defined atom style uses per-atom mass, not per-type mass. 



<DT><I>Cannot use fix npt and fix deform on same dimension</I> 



<DD>These commands both change the box size/shape, so you cannot use both
@@ -867,14 +898,6 @@ together. 


<DD>This feature is not yet supported. 



<DT><I>Cannot use fix npt without per-type mass defined</I> 



<DD>The defined atom style uses per-atom mass, not per-type mass. 



<DT><I>Cannot use fix nvt without per-type mass defined</I> 



<DD>The defined atom style uses per-atom mass, not per-type mass. 



<DT><I>Cannot use fix pour with triclinic box</I> 



<DD>This feature is not yet supported.
@@ -891,22 +914,21 @@ together. 


<DD>Self-explanatory. 



<DT><I>Cannot use fix press/berendsen without per-type mass defined</I> 

<DT><I>Cannot use fix reax/bonds without pair_style reax</I> 



<DD>Self-explanatory. 



<DT><I>Cannot use fix rigid without per-type mass defined</I> 



<DD>This is a current restriction on the kinds of atoms fix rigid can

be used with. 

<DD>Self-explantory. 



<DT><I>Cannot use fix shake with non-molecular system</I> 



<DD>Your choice of atom style does not have bonds. 



<DT><I>Cannot use fix temp/berendsen without per-type mass defined</I> 

<DT><I>Cannot use fix ttm with 2d simulation</I> 



<DD>Self-explanatory. 

<DD>This is a current restriction of this fix due to the grid it creates. 



<DT><I>Cannot use fix ttm with triclinic box</I> 



<DD>This is a current restriction of this fix due to the grid it creates. 



<DT><I>Cannot use kspace solver on system with no charge</I>
@@ -918,6 +940,10 @@ be used with. 
the simulation box is very small in some dimension, compared to the

neighbor cutoff.  Use the "nsq" style instead of "bin" style. 



<DT><I>Cannot use nonperiodic boundares with fix ttm</I> 



<DD>This fix requires a fully periodic simulation box. 



<DT><I>Cannot use nonperiodic boundaries with Ewald</I> 



<DD>For kspace style ewald, all 3 dimensions must have periodic boundaries
@@ -974,6 +1000,16 @@ triclinic. 


<DD>Self-explanatory. 



<DT><I>Compute erotate/asphere requires extended particles</I> 



<DD>This quantity can only be calculated for particles with a shape

setting. 



<DT><I>Compute temp/asphere requires extended particles</I> 



<DD>This quantity can only be calculated for particles with a shape

setting. 



<DT><I>Compute ID for compute reduce does not exist</I> 



<DD>Self-explanatory.
@@ -999,35 +1035,44 @@ triclinic. 
<DD>This is because the computation of the centro-symmetry values

uses a pairwise neighbor list. 



<DT><I>Compute cna/atom cutoff is longer than pairwise cutoff</I> 



<DD>Self-explantory. 



<DT><I>Compute cna/atom requires a pair style be defined</I> 



<DD>Self-explantory. 



<DT><I>Compute coord/atom cutoff is longer than pairwise cutoff</I> 



<DD>Cannot compute coordination at distances longer than the pair cutoff,

since those atoms are not in the neighbor list. 



<DT><I>Compute coord/atom requires a pair style be defined</I> 



<DD>Self-explantory. 



<DT><I>Compute damage/atom requires peridynamic potential</I> 



<DD>Damage is a Peridynamic-specific metric.  It requires you

to be running a Peridynamics simulation. 



<DT><I>Compute erotate/asphere requires atom attribute shape</I> 

<DT><I>Compute erotate/asphere cannot be used with atom attributes diameter or rmass</I> 



<DD>An atom style that specifies atom shape is needed. 

<DD>These attributes override the shape and mass settings, so cannot be

used. 



<DT><I>Compute erotate/asphere requires atom attributes angmom, quat</I> 

<DT><I>Compute erotate/asphere requires atom attributes angmom, quat, shape</I> 



<DD>An atom style is needed that has these attributes. 

<DD>An atom style that defines these attributes must be used. 



<DT><I>Compute erotate/sphere requires atom attribute omega</I> 



<DD>An atom style is needed that has this attribute. 



<DT><I>Compute erotate/sphere requires atom attribute shape</I> 



<DD>An atom style that specifies atom shape is needed. 

<DD>An atom style that defines this attribute must be used. 



<DT><I>Compute erotate/sphere requires atom attributes radius, rmass</I> 

<DT><I>Compute erotate/sphere requires atom attribute radius or shape</I> 



<DD>An atom style is needed that has these attributes. 

<DD>An atom style that defines these attributes must be used. 



<DT><I>Compute erotate/sphere requires spherical particle shapes</I>
@@ -1037,11 +1082,6 @@ to be running a Peridynamics simulation. 


<DD>Self-explanatory. 



<DT><I>Compute group/group requires a pair style be defined</I> 



<DD>This is because the computation of the group-group interactions uses a

pairwise neighbor list. 



<DT><I>Compute pe must use group all</I> 



<DD>Energies computed by potentials (pair, bond, etc) are computed on all
@@ -1081,17 +1121,42 @@ temperature. 


<DD>Self-explanatory. 



<DT><I>Compute reduce region ID does not exist</I> 



<DD>Self-explanatory. 



<DT><I>Compute reduce variable is not atom-style variable</I> 



<DD>Self-explanatory. 



<DT><I>Compute temp/asphere requires atom attributes quat, angmom</I> 

<DT><I>Compute temp/asphere cannot be used with atom attributes diameter or rmass</I> 



<DD>The atom style defined does not have these attributes. 

<DD>These attributes override the shape and mass settings, so cannot be

used. 



<DT><I>Compute temp/asphere requires atom attributes angmom, quat, shape</I> 



<DD>An atom style that defines these attributes must be used. 



<DT><I>Compute temp/partial cannot use vz for 2d systems</I> 



<DD>Self-explanatory. 



<DT><I>Compute temp/profile cannot use vz for 2d systems</I> 



<DD>Self-explanatory. 



<DT><I>Compute temp/profile cannot bin z for 2d systems</I> 



<DD>Self-explanatory. 



<DT><I>Compute temp/sphere requires atom attribute omega</I> 



<DD>An atom style is needed that has this attributes. 

<DD>An atom style that defines this attribute must be used. 



<DT><I>Compute temp/sphere requires atom attribute radius or shape</I> 



<DD>An atom style that defines these attributes must be used. 



<DT><I>Compute temp/sphere requires spherical particle shapes</I>
@@ -1165,6 +1230,10 @@ temperature is 0.0. 


<DD>Self-explanatory. 



<DT><I>Could not find group delete ID</I> 



<DD>Self-explanatory. 



<DT><I>Could not find delete_atoms group ID</I> 



<DD>Group ID used in the delete_atoms command does not exist.
@@ -1175,11 +1244,11 @@ temperature is 0.0. 


<DT><I>Could not find displace_atoms group ID</I> 



<DD>A group ID used in the displace_atoms command does not exist. 

<DD>Group ID used in the displace_atoms command does not exist. 



<DT><I>Could not find displace_box group ID</I> 



<DD>Self-explanatory. 

<DD>Group ID used in the displace_box command does not exist. 



<DT><I>Could not find dump custom compute ID</I>
@@ -1218,15 +1287,11 @@ does not exist. 


<DD>A group ID used in the fix rigid command does not exist. 



<DT><I>Could not find fix spring couple group ID</I> 



<DD>Self-explanatory. 



<DT><I>Could not find fix_modify ID</I> 



<DD>A fix ID used in the fix_modify command does not exist. 



<DT><I>Could not find fix_modify press ID</I> 

<DT><I>Could not find fix_modify pressure ID</I> 



<DD>The compute ID for computing pressure does not exist.
@@ -1283,6 +1348,11 @@ not exist. 
<DD>The compute ID needed by the velocity command to compute temperature

does not exist. 



<DT><I>Could not set finite-size particle attribute in fix rigid</I> 



<DD>The particle has a finite size but its attributes could not be

determined. 



<DT><I>Coulomb cutoffs of pair hybrid sub-styles do not match</I> 



<DD>If using a Kspace solver, all Coulomb cutoffs of long pair styles must
@@ -1550,6 +1620,10 @@ dump output. 
<DD>The chosen atom style does not define the per-atom vector being

dumped. 



<DT><I>Electronic temperature dropped below zero</I> 



<DD>Something has gone wrong with the fix ttm electron temperature model. 



<DT><I>Empty brackets in variable formula</I> 



<DD>A value inside the brackets is required for this formula element.
@@ -1755,6 +1829,10 @@ is a triclinic (non-orthogonal) box. 


<DD>Self-explanatory 



<DT><I>Fix evaporate region ID does not exist</I> 



<DD>Self-explanatory 



<DT><I>Fix for fix ave/atom not computed at compatible time</I> 



<DD>Fixes generate their values on specific timesteps.  Fix ave/atom is
@@ -1808,41 +1886,50 @@ requesting the values on a non-allowed timestep. 


<DD>The time window for temperature or pressure relaxation must be > 0 



<DT><I>Fix npt/asphere cannot be used with atom attributes diameter or rmass</I> 



<DD>An atom style that defines these attributes must be used. 



<DT><I>Fix npt/asphere requires atom attributes quat, angmom, torque, shape</I> 



<DD>An atom style that specifies these quantities is needed. 



<DT><I>Fix npt/sphere requires atom attribute shape</I> 

<DT><I>Fix npt/sphere requires atom attribute radius or shape</I> 



<DD>An atom style that specifies atom shape is needed. 

<DD>An atom style that defines these attributes must be used. 



<DT><I>Fix npt/sphere requires atom attributes omega, torque</I> 



<DD>An atom style that specifies these quantities is needed. 



<DT><I>Fix npt/sphere requires spherical particle shapes</I> 

<DT><I>Fix nve/asphere cannot be used with atom attributes diameter or rmass</I> 



<DD>Self-explanatory. 

<DD>These attributes override the shape and mass settings, so cannot be

used. 



<DT><I>Fix nve/asphere requires atom attributes quat, angmom, torque, shape</I> 

<DT><I>Fix nve/asphere requires atom attributes angmom, quat, torque, shape</I> 



<DD>An atom style that specifies these quantities is needed. 



<DT><I>Fix nve/asphere requires extended particles</I> 



<DD>This fix can only be used for particles with a shape setting. 



<DT><I>Fix nve/sphere requires atom attribute mu</I> 



<DD>An atom style with this attribute is needed. 



<DT><I>Fix nve/sphere requires atom attribute shape</I> 

<DT><I>Fix nve/sphere requires atom attribute radius or shape</I> 



<DD>An atom style with this attribute is needed. 

<DD>An atom style that specifies these quantities is needed. 



<DT><I>Fix nve/sphere requires atom attributes omega, torque</I> 



<DD>An atom style with these attributes is needed. 



<DT><I>Fix nve/sphere requires atom attributes radius, rmass</I> 

<DT><I>Fix nve/sphere requires extended particles</I> 



<DD>An atom style with these attributes is needed. 

<DD>This fix can only be used for particles of a finite size. 



<DT><I>Fix nve/sphere requires spherical particle shapes</I>
@@ -1852,18 +1939,31 @@ requesting the values on a non-allowed timestep. 


<DD>The time window for temperature relaxation must be > 0 



<DT><I>Fix nvt/asphere cannot be used with atom attributes diameter or rmass</I> 



<DD>These attributes override the shape and mass settings, so cannot be

used. 



<DT><I>Fix nvt/asphere requires atom attributes quat, angmom, torque, shape</I> 



<DD>An atom style that specifies these quantities is needed. 



<DT><I>Fix nvt/sphere requires atom attribute shape</I> 

<DT><I>Fix nvt/asphere requires extended particles</I> 



<DD>An atom style with this attribute is needed. 

<DD>This fix can only be used for particles of a finite size. 



<DT><I>Fix nvt/sphere requires atom attribute radius or shape</I> 



<DD>An atom style with these attributes is needed. 



<DT><I>Fix nvt/sphere requires atom attributes omega, torque</I> 



<DD>An atom style with these attributes is needed. 



<DT><I>Fix nvt/sphere requires extended particles</I> 



<DD>This fix can only be used for particles of a finite size. 



<DT><I>Fix nvt/sphere requires spherical particle shapes</I> 



<DD>Self-explanatory.
@@ -1914,6 +2014,10 @@ are not within the required tolerances. 
<DD>Cannot use fix shake while doing an energy minimization since

it turns off bonds that should contribute to the energy. 



<DT><I>Fix spring couple group ID does not exist</I> 



<DD>Self-explanatory. 



<DT><I>Fix temp/berendsen period must be > 0.0</I> 



<DD>Self-explanatory.
@@ -1928,6 +2032,42 @@ it turns off bonds that should contribute to the energy. 
integration fixes (nve, nvt, npt).  See the fix tmd documentation for

details. 



<DT><I>Fix ttm electron temperatures must be > 0.0</I> 



<DD>Self-explanatory. 



<DT><I>Fix ttm electronic_density must be > 0.0</I> 



<DD>Self-explanatory. 



<DT><I>Fix ttm electronic_specific_heat must be > 0.0</I> 



<DD>Self-explanatory. 



<DT><I>Fix ttm electronic_thermal_conductivity must be >= 0.0</I> 



<DD>Self-explanatory. 



<DT><I>Fix ttm gamma_p must be > 0.0</I> 



<DD>Self-explanatory. 



<DT><I>Fix ttm gamma_s must be >= 0.0</I> 



<DD>Self-explanatory. 



<DT><I>Fix ttm number of nodes must be > 0</I> 



<DD>Self-explanatory. 



<DT><I>Invalid random number seed in fix ttm command</I> 



<DD>Random number seed must be > 0. 



<DT><I>Fix ttm v_0 must be >= 0.0</I> 



<DD>Self-explanatory. 



<DT><I>Fix used in compute reduce not computed at compatible time</I> 



<DD>Fixes generate their values on specific timesteps.  Compute sum is
@@ -1954,7 +2094,7 @@ this fix. 


<DD>The atom style defined does not have these attributes. 



<DT><I>Fix_modify press ID does not compute pressure</I> 

<DT><I>Fix_modify pressure ID does not compute pressure</I> 



<DD>The compute ID assigned to the fix must compute pressure.
@@ -2175,6 +2315,10 @@ map command will force an atom map to be created. 
<DD>The final tilt value must be between -1/2 and 1/2 of the perpendicular

box length. 



<DT><I>Initial temperatures not all set in fix ttm</I> 



<DD>Self-explantory. 



<DT><I>Input line too long after variable substitution</I> 



<DD>This is a hard (very large) limit defined in the input.cpp file.
@@ -2590,10 +2734,18 @@ kspace, etc. 


<DD>Length of read-in pair table is invalid 



<DT><I>Invalid radius in Atoms section of data file</I> 



<DD>Radius must be >= 0.0. 



<DT><I>Invalid random number seed in set command</I> 



<DD>Random number seed must be > 0. 



<DT><I>Invalid region in group function in variable formula</I> 



<DD>Self-explanatory. 



<DT><I>Invalid region style</I> 



<DD>The choice of region style is unknown.
@@ -3155,14 +3307,18 @@ rRESPA cutoffs. 


<DD>An atom style that stores this, like atom_style dpd, must be used. 



<DT><I>Pair gayberne cannot be used with atom attribute diameter</I> 



<DD>Finite-size particles must be defined with the shape command. 



<DT><I>Pair gayberne epsilon a,b,c coeffs are not all set</I> 



<DD>Each atom type involved in pair_style gayberne must

have these 3 coefficients set at least once. 



<DT><I>Pair gayberne requires atom attributes quat, torque</I> 

<DT><I>Pair gayberne requires atom attributes quat, torque, shape</I> 



<DD>The atom style defined does not have these attributes. 

<DD>An atom style that defines these attributes must be used. 



<DT><I>Pair granular requires atom attributes radius, omega, torque</I>
@@ -3192,15 +3348,25 @@ rRESPA cutoffs. 


<DD>The specified cutoffs for the pair style are inconsistent. 



<DT><I>Pair lubricate requires atom attributes torque, shape</I> 

<DT><I>Pair lubricate cannot be used with atom attributes diameter or rmass</I> 



<DD>These attributes override the shape and mass settings, so cannot be

used. 



<DT><I>Pair lubricate requires atom attributes quat, torque, shape</I> 



<DD>An atom style that defines these attributes must be used. 



<DT><I>Pair lubricate requires extended particles</I> 



<DD>Use a different atom style. 

<DD>This pair style can only be used for particles with a shape

setting. 



<DT><I>Pair lubricate requires mono-disperse particles</I> 



<DD>This is a current restriction of this pair style. 



<DT><I>Pair lubricate requires spherical particles</I> 

<DT><I>Pair lubricate requires spherical, mono-disperse particles</I> 



<DD>This is a current restriction of this pair style.
@@ -3217,6 +3383,10 @@ rRESPA cutoffs. 
<DD>Even for atomic systems, an atom map is required to find Peridynamic

bonds.  Use the atom_modify command to define one. 



<DT><I>Pair resquared cannot be used with atom attribute diameter</I> 



<DD>This attribute overrides the shape settings, so cannot be used. 



<DT><I>Pair resquared epsilon a,b,c coeffs are not all set</I> 



<DD>Self-explanatory.
@@ -3225,13 +3395,13 @@ bonds. Use the atom_modify command to define one. 


<DD>Self-explanatory. 



<DT><I>Pair resquared requires atom attributes quat, torque</I> 

<DT><I>Pair resquared requires atom attributes quat, torque, shape</I> 



<DD>Use a different atom style. 

<DD>An atom style that defines these attributes must be used. 



<DT><I>Pair style AIREBO requires atom IDs</I> 



<DD>Self-explanatory. 

<DD>This is a requirement to use the AIREBO potential. 



<DT><I>Pair style AIREBO requires newton pair on</I>
@@ -3260,6 +3430,10 @@ potential. 
<DD>See the newton command.  This is a restriction to use the Tersoff

potential. 



<DT><I>Pair style born/coul/long requires atom attribute q</I> 



<DD>An atom style that defines this attribute must be used. 



<DT><I>Pair style buck/coul/cut requires atom attribute q</I> 



<DD>The atom style defined does not have this attribute.
@@ -3277,10 +3451,20 @@ potential. 
<DD>The pair style does not have a single() function, so it can

not be invoked by bond_style quartic. 



<DT><I>Pair style does not support compute group/group</I> 



<P>The pair_style does not have a single() function, so it cannot be

invokded by the compute group/group command.

</P>

<DT><I>Pair style does not support fix bond/swap</I> 



<P>The pair_style does not have a single() function, so it cannot be

invokded by the fix bond/swap command.

</P>

<DT><I>Pair style does not support pair_write</I> 



<DD>The pair style does not have a single() function, so it can

not be invoked by the pair_write command. 

<DD>The pair style does not have a single() function, so it cannot be

invoked by the pair_write command. 



<DT><I>Pair style does not support rRESPA inner/middle/outer</I>
@@ -3357,6 +3541,14 @@ molecule adds forces to atoms owned by other processors. 
<DD>This is because atom style peri stores quantities needed by

the peridynamic potential. 



<DT><I>Pair style reax requires atom IDs</I> 



<DD>This is a requirement to use the ReaxFF potential. 



<DT><I>Pair style reax requires newton pair on</I> 



<DD>This is a requirement to use the ReaxFF potential. 



<DT><I>Pair table cutoffs must all be equal to use with KSpace</I> 



<DD>When using pair style table with a long-range KSpace solver, the
@@ -3422,26 +3614,35 @@ needed entry. 


<DD>Self-explanatory. 



<DT><I>Press ID for fix nph does not exist</I> 

<DT><I>Pressure ID for fix box/relax does not exist</I> 



<DD>The compute ID needed to compute pressure for the fix does not

exist. 



<DT><I>Pressure ID for fix nph does not exist</I> 



<DD>The compute ID needed to compute pressure for the fix does not

exist. 



<DT><I>Press ID for fix npt does not exist</I> 

<DT><I>Pressure ID for fix npt does not exist</I> 



<DD>The compute ID needed to compute pressure for the fix does not

exist. 



<DT><I>Press ID for fix press/berendsen does not exist</I> 

<DT><I>Pressure ID for fix press/berendsen does not exist</I> 



<DD>The compute ID needed to compute pressure for the fix does not

exist. 



<DT><I>Press ID for thermo does not exist</I> 

<DT><I>Pressure ID for thermo does not exist</I> 



<DD>The compute ID needed to compute pressure for thermodynamics does not

exist. 



<DT><I>Pressure ID for fix modify does not exist</I> 



<DD>Self-explanatory. 



<DT><I>Proc grid in z != 1 for 2d simulation</I> 



<DD>There cannot be more than 1 processor in the z dimension of a 2d
@@ -3648,30 +3849,35 @@ fix group. 


<DD>Self-explanatory. 



<DT><I>Temp ID for fix nph does not exist</I> 

<DT><I>Temperature ID for fix box/relax does not exist</I> 



<DD>The compute ID needed to compute temperature for the fix does not

exist. 



<DT><I>Temperature ID for fix nph does not exist</I> 



<DD>The compute ID needed to compute temperature for the fix does not

exist. 



<DT><I>Temp ID for fix npt does not exist</I> 

<DT><I>Temperature ID for fix npt does not exist</I> 



<DD>The compute ID needed to compute temperature for the fix does not

exist. 



<DT><I>Temp ID for fix nvt does not exist</I> 

<DT><I>Temperature ID for fix nvt does not exist</I> 



<DD>The compute ID needed to compute temperature for the fix does not

exist. 



<DT><I>Temp ID for fix press/berendsen does not exist</I> 

<DT><I>Temperature ID for fix press/berendsen does not exist</I> 



<DD>Self-explanatory. 



<DT><I>Temp ID for fix temp/berendsen does not exist</I> 

<DT><I>Temperature ID for fix temp/berendsen does not exist</I> 



<DD>Self-explanatory. 



<DT><I>Temp ID for fix temp/rescale does not exist</I> 

<DT><I>Temperature ID for fix temp/rescale does not exist</I> 



<DD>The compute ID needed to compute temperature for the fix does not

exist.
@@ -4120,6 +4326,10 @@ on the same group of atoms that velocities are being set for. 


<DD>It is not efficient to use compute centro/atom  more than once. 



<DT><I>More than one compute cna/atom defined</I> 



<DD>It is not efficient to use compute cna/atom  more than once. 



<DT><I>More than one compute coord/atom</I> 



<DD>It is not efficient to use compute coord/atom more than once.
@@ -4144,6 +4354,14 @@ on the same group of atoms that velocities are being set for. 


<DD>It is not efficient to use fix rigid more than once. 



<DT><I>New thermo_style command, previous thermo_modify settings will be lost</I> 



<DD>If a thermo_style command is used after a thermo_modify command, the

settings changed by the thermo_modify command will be reset to their

default values.  This is because the thermo_modify commmand acts on

the currently defined thermo style, and a thermo_style command creates

a new style. 



<DT><I>No fixes defined, atoms won't move</I> 



<DD>If you are not using a fix like nve, nvt, npt then atom velocities and
@@ -4155,6 +4373,11 @@ coordinates will not be updated during timestepping. 
will integrate the body motion, but it would be more efficient to use

fix rigid. 



<DT><I>Not using real units with pair reax</I> 



<DD>This is most likely an error, unless you have created your own ReaxFF

parameter file in a different set of units. 



<DT><I>One or more atoms are time integrated more than once</I> 



<DD>This is probably an error since you typically do not want to
@@ -4208,6 +4431,19 @@ different 3d grid of processors. Due to round-off, the trajectories 
of your restarted simulation may diverge a little more quickly than if

you ran on the same # of processors. 



<DT><I>Restart file used different boundary settings, using restart file values</I> 



<P>Your input script cannot change these settings in the restart file.

</P>

<DT><I>Restart file used different newton bond setting, using restart file value</I> 



<P>Your input script cannot change this setting in the restart file.

</P>

<DT><I>Restart file used different newton pair setting, using input script value</I> 



<P>Your input script can change this setting in the restart file, but you

may not wish to do so.

</P>

<DT><I>Restart file version does not match LAMMPS version</I> 



<DD>The version of LAMMPS that wrote the restart file does not match the
@@ -4254,13 +4490,17 @@ pressure, the kinetic energy contribution from the temperature is 
assumed to also be for all atoms.  Thus the pressure printed by thermo

could be inaccurate. 



<DT><I>Too many inner timesteps in fix ttm</I> 



<DD>Self-explanatory. 



<DT><I>Use special bonds = 0,1,1 with bond style fene/expand</I> 



<DD>Most FENE models use this setting for the special_bonds command. 

<DD>Most FENE models need this setting for the special_bonds command. 



<DT><I>Use special bonds = 0,1,1 with bond style fene</I> 



<DD>Most FENE models use this setting for the special_bonds command. 

<DD>Most FENE models need this setting for the special_bonds command. 



<DT><I>Using compute temp/deform with inconsistent fix deform remap option</I>
@@ -4269,7 +4509,8 @@ by "remap v" or "remap none" as a fix deform option. 


<DT><I>Using compute temp/deform with no fix deform defined</I> 



<DD>Self-explanatory. 

<DD>This is probably an error, since it makes little sense to use

compute temp/deform in this case. 



<DT><I>Using pair tail corrections with nonperiodic system</I>

doc/Section_errors.txt

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doc/fix_indent.html

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@@ -23,7 +23,7 @@ 


<LI>one or more keyword/value pairs may be appended 



<LI>keyword = <I>sphere</I> or <I>cylinder</I> or <I>plane</I> or <I>vel</I> or <I>rstart</I> or <I>units</I> 

<LI>keyword = <I>sphere</I> or <I>cylinder</I> or <I>plane</I> or <I>vel</I> or <I>rstart</I> or <I>side</I> or <I>units</I> 



<PRE>  <I>sphere</I> args = x y z R

    x,y,z = initial position of center of indenter (distance units)
@@ -41,6 +41,9 @@ 
  <I>rstart</I> value = R0

    R0 = sphere or cylinder radius at start of run (distance units)

    R is value at end of run, so indenter expands/contracts over time

  <I>side</I> value = <I>in</I> or <I>out</I>

    <I>in</I> = the indenter acts on particles inside the sphere or cylinder

    <I>out</I> = the indenter acts on particles outside the sphere or cylinder

  <I>units</I> value = <I>lattice</I> or <I>box</I>

    lattice = the geometry is defined in lattice units

    box = the geometry is defined in simulation box units
@@ -56,7 +59,8 @@ fix 2 flow indent 10.0 cylinder z 0.0 0.0 10.0 units box 
</P>

<P>Insert an indenter within a simulation box.  The indenter repels all

atoms that touch it, so it can be used to push into a material or as

an obstacle in a flow.

an obstacle in a flow.  Or it can be used as a constraining wall

around a simulation; see the discussion of the <I>side</I> keyword below.

</P>

<P>The indenter can either be spherical or cylindrical or planar.  You

must set one of those 3 keywords.
@@ -92,11 +96,20 @@ of the indenter (x,y,z) does not change, so it will continue to move 
at the specified velocity.

</P>

<P>If the <I>rstart</I> keyword is specified, then the radius of the indenter

is a time-dependent quantity.  R0 is the value assigned at the start

of the run; R is the value at the end.  At intermediate times, the

radius is linearly interpolated between these two values.  This option

can be used, for example, to grow/shrink a void within the simulation

box.

is a time-dependent quantity.  This only applies to spherical or

cylindrical indenters.  R0 is the value assigned at the start of the

run; R is the value at the end.  At intermediate times, the radius is

linearly interpolated between these two values.  This option can be

used, for example, to grow/shrink a void within the simulation box.

</P>

<P>If the <I>side</I> keyword is specified as <I>out</I>, which is the default,

then particles outside the indenter are pushded away from its outer

surface, as described above.  This only applies to spherical or

cylindrical indenters.  If the <I>side</I> keyword is specified as <I>in</I>,

the action of the indenter is reversed.  Particles inside the indenter

are pushed away from its inner surface.  In other words, the indenter

is now a containing wall that traps the particles inside it.  If the

radius shrinks over time, it will squeeze the particles.

</P>

<P>The <I>units</I> keyword determines the meaning of the distance units used

to define the indenter.  A <I>box</I> value selects standard distance units
@@ -151,6 +164,6 @@ being minimized), you must enable the <A HREF = "fix_modify.html">fix_modify</A> 
</P>

<P><B>Default:</B>

</P>

<P>The option defaults are vel = 0,0,0 and units = lattice.

<P>The option defaults are vel = 0,0,0, side = out, and units = lattice.

</P>

</HTML>

doc/fix_indent.txt

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