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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@957 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-10-05 14:47:55 +00:00
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263
doc/Section_errors.html
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@ -380,6 +380,11 @@ bond_coeff command.
<DD>Cannot use fix shake unless bond potential is defined.
<DT><I>Bond style does not support computing per-atom bond energy</I>
<DD>The bond style does not have a single() function, so it can not be
used to compute per-atom bond energy.
<DT><I>Bond style hybrid cannot have hybrid as an argument</I>
<DD>Self-explanatory.
@ -444,14 +449,23 @@ lo value must be less than the hi value for all 3 dimensions.
<DD>This feature is not yet supported.
<DT><I>Cannot (yet) use fix ave/spatial with triclinic box</I>
<DD>This feature is not yet supported.
<DT><I>Cannot build parse tree for variable that is not atom style</I>
<DD>Only atom style variables can be evaluated once per atom.
<DT><I>Cannot change box to orthogonal when tilt is non-zero</I>
<DD>Self-explanatory
<DT><I>Cannot change box with certain fixes defined</I>
<DD>The change_box command cannot be used when fix ave/spatial or
fix/deform are defined .
<DT><I>Cannot change box with dumps defined</I>
<DD>Self-explanatory.
<DT><I>Cannot change dump_modify every for dump dcd</I>
<DD>The frequency of writing dump dcd snapshots cannot be changed.
@ -488,6 +502,10 @@ command.
<DD>The create_box command cannot be used after a read_data, read_restart,
or create_box command.
<DT><I>Cannot displace_box on a non-periodic boundary</I>
<DD>Self-explantory.
<DT><I>Cannot dump scaled coords with triclinic box</I>
<DD>Use dump custom with x,y,z instead.
@ -508,6 +526,10 @@ or create_box command.
<DD>These 2 options are contradictory.
<DT><I>Cannot open AIREBO potential file %s</I>
<DD>Self-explanatory.
<DT><I>Cannot open EAM potential file %s</I>
<DD>The specified EAM potential file cannot be opened. Check that the
@ -650,6 +672,11 @@ read_restart, or create_box command.
<DD>The read_restart command cannot be used after a read_data,
read_restart, or create_box command.
<DT><I>Cannot redefine variable as a different style</I>
<DD>An equal-style variable can be re-defined but only if it was
originally an equal-style variable.
<DT><I>Cannot replicate 2d simulation in z dimension</I>
<DD>The replicate command cannot replicate a 2d simulation in the z
@ -718,15 +745,15 @@ setting in order to use a middle setting.
<DD>The kspace style pppm cannot be used in 2d simulations. You can use
2d PPPM in a 3d simulation; see the kspace_modify command.
<DT><I>Cannot use atom style ellipsoid for 2d simulation</I>
<DD>2d ellipsoids are not yet suppported.
<DT><I>Cannot use atom vector in variable unless atom map exists</I>
<DD>Atom maps are on by default, but can be turned off be the atom_modify
command.
<DT><I>Cannot use both region, partial options in fix temp/rescale</I>
<DD>Self-explanatory.
<DT><I>Cannot use delete_atoms unless atoms have IDs</I>
<DD>Your atoms do not have IDs, so the delete_atoms command cannot be
@ -740,14 +767,15 @@ used.
<DD>Your choice of atom style does not have bonds.
<DT><I>Cannot use fix deform for 0 timestep run</I>
<DD>Cannot reshape or resize the box in 0 timesteps.
<DT><I>Cannot use fix deform trate on a box with zero tilt</I>
<DD>The trate style alters the current strain.
<DT><I>Cannot use fix langevin without per-type mass defined</I>
<DD>Some atom styles use a per-atom mass which is incompatible with fix
langevin.
<DT><I>Cannot use fix nph on a non-periodic dimension</I>
<DD>Only periodic dimensions can be controlled with this fix.
@ -776,10 +804,6 @@ used.
<DD>The defined atom style uses per-atom mass, not per-type mass.
<DT><I>Cannot use fix poems with atom style granular</I>
<DD>This fix is not yet enabled for this atom style.
<DT><I>Cannot use fix pour with triclinic box</I>
<DD>This feature is not yet supported.
@ -792,6 +816,12 @@ used.
<DD>No atoms in system have a non-zero charge.
<DT><I>Cannot use neighbor bins - box size << cutoff</I>
<DD>Too many neighbor bins will be created. This typically happens when
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 boundaries with Ewald</I>
<DD>For kspace style ewald, all 3 dimensions must have periodic boundaries
@ -808,13 +838,7 @@ non-periodic z dimension.
<DD>The correction factors are only currently defined for 3d systems.
<DT><I>Cannot use rRESPA with full neighbor lists</I>
<DD>Defined pair style uses full neighbor lists (as opposed to
half neighbor lists), which are incompatible with the current
implementation of rRESPA.
<DT><I>Cannot use region INF when box does not exist</I>
<DT><I>Cannot use region INF or EDGE when box does not exist</I>
<DD>Regions that extend to the box boundaries can only be used after the
create_box command has been used.
@ -842,6 +866,19 @@ of velocity creation cannot be performed.
<DD>The collection of atoms for which momentum is being computed has no
atoms.
<DT><I>Change_box command before simulation box is defined</I>
<DD>Self-explanatory.
<DT><I>Change_box operation is invalid</I>
<DD>Cannot change orthogonal box to orthogonal or a triclinic box to
triclinic.
<DT><I>Compute ID for fix ave/atom does not exist</I>
<DD>Self-explanatory.
<DT><I>Compute ID for fix ave/spatial does not exist</I>
<DD>Self-explanatory.
@ -868,6 +905,10 @@ temperature.
<DD>The atom style defined does not have these attributes.
<DT><I>Compute sum/atom compute does not compute vector per atom</I>
<DD>If one compute in list calculates a vector, all of them must.
<DT><I>Compute temp/asphere requires atom attributes quat, angmom</I>
<DD>The atom style defined does not have these attributes.
@ -888,11 +929,6 @@ temperature.
<DD>Self-explanatory.
<DT><I>Could not find compute etotal/atom pre-compute ID</I>
<DD>The compute ID for calculating per-atom pairwise energy
does not exist.
<DT><I>Could not find compute group ID</I>
<DD>Self-explanatory.
@ -901,6 +937,11 @@ does not exist.
<DD>The compute ID for calculating temperature does not exist.
<DT><I>Could not find compute sum/atom pre-compute ID</I>
<DD>The compute ID for calculating the requested per-atom quantity does
not exist.
<DT><I>Could not find compute variable name</I>
<DD>The variable being used by a compute is not defined.
@ -925,11 +966,19 @@ does not exist.
<DD>A group ID used in the displace_atoms command does not exist.
<DT><I>Could not find displace_box group ID</I>
<DD>Self-explanatory.
<DT><I>Could not find dump custom compute ID</I>
<DD>The compute ID needed by dump custom to compute a per-atom quantity
does not exist.
<DT><I>Could not find dump custom fix ID</I>
<DD>Self-explanatory.
<DT><I>Could not find dump group ID</I>
<DD>A group ID used in the dump command does not exist.
@ -1035,6 +1084,11 @@ does not exist.
<DD>A compute required to evaulate a variable does not have its pre-compute
defined.
<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
be the same.
<DT><I>Cound not find dump_modify ID</I>
<DD>Self-explanatory.
@ -1084,6 +1138,10 @@ read_restart, or create_box command.
<DD>No atoms are yet defined so the delete_bonds command cannot be used.
<DT><I>Deposition region extends outside simulation box</I>
<DD>Self-explatory.
<DT><I>Did not assign all atoms correctly</I>
<DD>Atoms read in from a data file were not assigned correctly to
@ -1191,12 +1249,26 @@ read_restart, or create_box command.
<DD>The displace_atoms command cannot be used before a read_data,
read_restart, or create_box command.
<DT><I>Displace_box command before simulation box is defined</I>
<DD>Self-explanatory.
<DT><I>Displace_box tilt factors require triclinic box</I>
<DD>Cannot use tilt factors unless the simulation box is
non-orthogonal.
<DT><I>Domain too large for neighbor bins</I>
<DD>The domain has become extremely large so that neighbor bins cannot be
used. Most likely, one or more atoms have been blown out of the
simulation box to a great distance.
<DT><I>Dump custom and fix not computed at compatible times</I>
<DD>The fix must produce per-atom quantities on timesteps that dump custom
needs them.
<DT><I>Dump custom compute ID does not compute peratom info</I>
<DD>The compute ID used must compute peratom info, not
@ -1215,6 +1287,23 @@ a global scalar or vector quantity.
<DD>The compute ID vector of peratom data is not as large as is
being accessed.
<DT><I>Dump custom fix ID does not compute peratom info</I>
<DD>The specified fix does not calculate per-atom values.
<DT><I>Dump custom fix ID does not compute scalar per atom</I>
<DD>The dump custom command is attempting to access a scalar quantity.
<DT><I>Dump custom fix ID does not compute vector per atom</I>
<DD>The dump custom command is attempting to access a vector quantity.
<DT><I>Dump custom fix ID vector is not large enough</I>
<DD>The dump custom command is attempting to access an out-of-range vector
value.
<DT><I>Dump dcd must use group all</I>
<DD>Self-explanatory.
@ -1254,11 +1343,47 @@ smaller simulation or on more processors.
<DD>Self-explanatory.
<DT><I>Fix ID for fix ave/spatial does not exist</I>
<DD>Self-explanatory.
<DT><I>Fix ave/atom cannot be started on this timestep</I>
<DD>The first timestep on which data needs to be accumulated for
the average is before the current timestep.
<DT><I>Fix ave/atom compute does not calculate per-atom info</I>
<DD>The specified compute does not calculate per-atom values.
<DT><I>Fix ave/spatial and fix not computed at compatible times</I>
<DD>The fix must produce per-atom quantities on timesteps that fix
ave/spatial needs them.
<DT><I>Fix ave/spatial cannot be started on this timestep</I>
<DD>The first timestep on which data needs to be accumulated for
the average is before the current timestep.
<DT><I>Fix ave/spatial compute does not calculate per-atom info</I>
<DD>Only computes that calculate a per-atom quantity (not a scalar or
vector quantity can be used with fix ave/spatial.
<DT><I>Fix ave/spatial fix does not calculate per-atom info</I>
<DD>The specified fix does not calculate per-atom values.
<DT><I>Fix ave/spatial for triclinic boxes requires units reduced</I>
<DD>Self-explanatory.
<DT><I>Fix ave/time cannot be started on this timestep</I>
<DD>The first timestep on which data needs to be accumulated for
the average is before the current timestep.
<DT><I>Fix ave/time compute does not calculate a scalar</I>
<DD>Only computes that calculate a scalar or vector quantity (not a
@ -1521,6 +1646,10 @@ definitions.
<DD>The data file header lists improper but no improper types.
<DT><I>Inconsistent sizes of compute sum/atom compute vectors</I>
<DD>All vectors of the computes in the list must be the same length.
<DT><I>Incorrect args for angle coefficients</I>
<DD>Self-explanatory. Check the input script or data file.
@ -1597,6 +1726,11 @@ of the data file. The read-in lines do not match.
<DD>Self-explanatory. Check the input script or data file.
<DT><I>Induced tilt by displace_box is too large</I>
<DD>The final tilt value must be between -1/2 and 1/2 of the perpendicular
box length.
<DT><I>Input line too long after variable substitution</I>
<DD>This is a hard (very large) limit defined in the input.cpp file.
@ -1848,6 +1982,14 @@ to be written by each processor.
<DD>Operator keyword used for threshhold specification in not recognized.
<DT><I>Invalid fix nph command for a 2d simulation</I>
<DD>Cannot use style xy, yz, or xz for a 2d simulation.
<DT><I>Invalid fix npt command for a 2d simulation</I>
<DD>Cannot use style xy, yz, or xz for a 2d simulation.
<DT><I>Invalid fix style</I>
<DD>The choice of fix style is unknown.
@ -1864,6 +2006,10 @@ to be written by each processor.
<DD>Unrecognized entry in restart file.
<DT><I>Invalid frequency in temper command</I>
<DD>Nevery must be > 0.
<DT><I>Invalid group ID in neigh_modify command</I>
<DD>A group ID used in the neigh_modify command does not exist.
@ -2058,9 +2204,13 @@ component.
<DD>2d simulation can use sq, sq2, or hex lattice. 3d simulation can use
sc, bcc, or fcc lattice.
<DT><I>Lost atoms via displacement: original %.15g current %.15g</I>
<DT><I>Lost atoms via displace_atoms: original %.15g current %.15g</I>
<DD>Moving atoms via the displace_atoms command lost one or more atoms.
<DD>The displace_atoms command lost one or more atoms.
<DT><I>Lost atoms via displace_box: original %.15g current %.15g</I>
<DD>The displace_box command lost one or more atoms.
<DT><I>Lost atoms: original %.15g current %.15g</I>
@ -2280,11 +2430,11 @@ multiple of the every setting.
command to increase the neighbor page size and the max number of
neighbors allowed for one atom.
<DT><I>Neighbor multi not allowed with granular</I>
<DT><I>Neighbor multi not yet enabled for granular</I>
<DD>Self-explanatory.
<DT><I>Neighbor multi not allowed with rRESPA</I>
<DT><I>Neighbor multi not yet enabled for rRESPA</I>
<DD>Self-explanatory.
@ -2404,6 +2554,11 @@ have these 3 coefficients set at least once.
<DD>The atom style defined does not have these attributes.
<DT><I>Pair hybrid sub-style is not used</I>
<DD>No pair_coeff command used a sub-style specified in the pair_style
command.
<DT><I>Pair inner cutoff < Respa interior cutoff</I>
<DD>One or more pairwise cutoffs are too short to use with the specified
@ -2413,6 +2568,14 @@ rRESPA cutoffs.
<DD>The specified cutoffs for the pair style are inconsistent.
<DT><I>Pair style AIREBO requires atom IDs</I>
<DD>Self-explanatory.
<DT><I>Pair style AIREBO requires newton pair on</I>
<DD>Self-explanatory.
<DT><I>Pair style MEAM requires newton pair on</I>
<DD>See the newton command. This is a restriction to use the MEAM
@ -2444,6 +2607,10 @@ potential.
<DD>The atom style defined does not have these attributes.
<DT><I>Pair style coul/cut requires atom attribute q</I>
<DD>The atom style defined does not have these attributes.
<DT><I>Pair style does not support bond_style quartic</I>
<DD>The pair style does not have a single() function, so it can
@ -2452,12 +2619,12 @@ not be invoked by bond_style quartic.
<DT><I>Pair style does not support computing per-atom energy</I>
<DD>The pair style does not have a single() function, so it can
not be used to dump per-atom energy.
not be used to compute per-atom energy.
<DT><I>Pair style does not support computing per-atom stress</I>
<DD>The pair style does not have a single() function, so it can
not be used to dump per-atom stress.
not be used to compute per-atom stress.
<DT><I>Pair style does not support pair_write</I>
@ -2483,6 +2650,10 @@ cannot be tracked by the granular pair potential.
<DD>Self-explanatory.
<DT><I>Pair style hybrid cannot have none as an argument</I>
<DD>Self-explanatory.
<DT><I>Pair style hybrid cannot use same pair style twice</I>
<DD>The sub-style arguments of pair_style hybrid cannot be duplicated.
@ -2554,10 +2725,6 @@ read_restart, or create_box command.
<DD>Self-explanatory.
<DT><I>Pair_style granular command before simulation box is defined</I>
<DD>This pair style cannot be used before a simulation box is defined.
<DT><I>Pair_write command before pair_style is defined</I>
<DD>Self-explanatory.
@ -2587,6 +2754,11 @@ compute, which isn't defined.
<DD>The compute used by fix ave/time requires a second pre-computation
compute, which isn't defined.
<DT><I>Precompute ID of compute for fix ave/atom does not exist</I>
<DD>The compute specified for fix ave/atom has other pre-computed computes
defined. One of them does not exist.
<DT><I>Press ID for fix nph does not exist</I>
<DD>The compute ID needed to compute pressure for the fix does not
@ -2901,7 +3073,7 @@ is not computing this quantity.
<DD>The thermo_style command cannot be used before a read_data,
read_restart, or create_box command.
<DT><I>Thermodynamics must compute PE for temper</I>
<DT><I>Thermodynamics must compute PE for temper command</I>
<DD>The thermo style must insure that thermodynamics computations include
potential energy when tempering is performed.
@ -3030,6 +3202,11 @@ option is set to lattice.
<DD>Must use lattice command with displace_atoms command if units option
is set to lattice.
<DT><I>Use of displace_box with undefined lattice</I>
<DD>Must use lattice command with displace_box command if units option is
set to lattice.
<DT><I>Use of fix ave/spatial with undefined lattice</I>
<DD>A lattice must be defined to use fix ave/spatial with units = lattice.
@ -3182,14 +3359,14 @@ on the same group of atoms that velocities are being set for.
<DD>It is not efficient to use compute coord/atom more than once.
<DT><I>More than one compute ebond/atom</I>
<DD>It is not efficient to use compute ebond/atom more than once.
<DT><I>More than one compute epair/atom</I>
<DD>It is not efficient to use compute epair/atom more than once.
<DT><I>More than one compute etotal/atom</I>
<DD>It is not efficient to use compute etotal/atom more than once.
<DT><I>More than one compute ke/atom</I>
<DD>It is not efficient to use compute ke/atom more than once.

263
doc/Section_errors.txt
View File

@ -377,6 +377,11 @@ bond_coeff command. :dd
Cannot use fix shake unless bond potential is defined. :dd
{Bond style does not support computing per-atom bond energy} :dt
The bond style does not have a single() function, so it can not be
used to compute per-atom bond energy. :dd
{Bond style hybrid cannot have hybrid as an argument} :dt
Self-explanatory. :dd
@ -441,14 +446,23 @@ The Self-explanatory. :dd
This feature is not yet supported. :dd
{Cannot (yet) use fix ave/spatial with triclinic box} :dt
This feature is not yet supported. :dd
{Cannot build parse tree for variable that is not atom style} :dt
Only atom style variables can be evaluated once per atom. :dd
{Cannot change box to orthogonal when tilt is non-zero} :dt
Self-explanatory :dd
{Cannot change box with certain fixes defined} :dt
The change_box command cannot be used when fix ave/spatial or
fix/deform are defined . :dd
{Cannot change box with dumps defined} :dt
Self-explanatory. :dd
{Cannot change dump_modify every for dump dcd} :dt
The frequency of writing dump dcd snapshots cannot be changed. :dd
@ -485,6 +499,10 @@ command. :dd
The create_box command cannot be used after a read_data, read_restart,
or create_box command. :dd
{Cannot displace_box on a non-periodic boundary} :dt
Self-explantory. :dd
{Cannot dump scaled coords with triclinic box} :dt
Use dump custom with x,y,z instead. :dd
@ -505,6 +523,10 @@ Only a periodiic boundary can be modified. :dd
These 2 options are contradictory. :dd
{Cannot open AIREBO potential file %s} :dt
Self-explanatory. :dd
{Cannot open EAM potential file %s} :dt
The specified EAM potential file cannot be opened. Check that the
@ -647,6 +669,11 @@ read_restart, or create_box command. :dd
The read_restart command cannot be used after a read_data,
read_restart, or create_box command. :dd
{Cannot redefine variable as a different style} :dt
An equal-style variable can be re-defined but only if it was
originally an equal-style variable. :dd
{Cannot replicate 2d simulation in z dimension} :dt
The replicate command cannot replicate a 2d simulation in the z
@ -715,15 +742,15 @@ This feature is not yet supported. :dd
The kspace style pppm cannot be used in 2d simulations. You can use
2d PPPM in a 3d simulation; see the kspace_modify command. :dd
{Cannot use atom style ellipsoid for 2d simulation} :dt
2d ellipsoids are not yet suppported. :dd
{Cannot use atom vector in variable unless atom map exists} :dt
Atom maps are on by default, but can be turned off be the atom_modify
command. :dd
{Cannot use both region, partial options in fix temp/rescale} :dt
Self-explanatory. :dd
{Cannot use delete_atoms unless atoms have IDs} :dt
Your atoms do not have IDs, so the delete_atoms command cannot be
@ -737,14 +764,15 @@ Your choice of atom style does not have bonds. :dd
Your choice of atom style does not have bonds. :dd
{Cannot use fix deform for 0 timestep run} :dt
Cannot reshape or resize the box in 0 timesteps. :dd
{Cannot use fix deform trate on a box with zero tilt} :dt
The trate style alters the current strain. :dd
{Cannot use fix langevin without per-type mass defined} :dt
Some atom styles use a per-atom mass which is incompatible with fix
langevin. :dd
{Cannot use fix nph on a non-periodic dimension} :dt
Only periodic dimensions can be controlled with this fix. :dd
@ -773,10 +801,6 @@ The defined atom style uses per-atom mass, not per-type mass. :dd
The defined atom style uses per-atom mass, not per-type mass. :dd
{Cannot use fix poems with atom style granular} :dt
This fix is not yet enabled for this atom style. :dd
{Cannot use fix pour with triclinic box} :dt
This feature is not yet supported. :dd
@ -789,6 +813,12 @@ Your choice of atom style does not have bonds. :dd
No atoms in system have a non-zero charge. :dd
{Cannot use neighbor bins - box size << cutoff} :dt
Too many neighbor bins will be created. This typically happens when
the simulation box is very small in some dimension, compared to the
neighbor cutoff. Use the "nsq" style instead of "bin" style. :dd
{Cannot use nonperiodic boundaries with Ewald} :dt
For kspace style ewald, all 3 dimensions must have periodic boundaries
@ -805,13 +835,7 @@ non-periodic z dimension. :dd
The correction factors are only currently defined for 3d systems. :dd
{Cannot use rRESPA with full neighbor lists} :dt
Defined pair style uses full neighbor lists (as opposed to
half neighbor lists), which are incompatible with the current
implementation of rRESPA. :dd
{Cannot use region INF when box does not exist} :dt
{Cannot use region INF or EDGE when box does not exist} :dt
Regions that extend to the box boundaries can only be used after the
create_box command has been used. :dd
@ -839,6 +863,19 @@ Self-explanatory. :dd
The collection of atoms for which momentum is being computed has no
atoms. :dd
{Change_box command before simulation box is defined} :dt
Self-explanatory. :dd
{Change_box operation is invalid} :dt
Cannot change orthogonal box to orthogonal or a triclinic box to
triclinic. :dd
{Compute ID for fix ave/atom does not exist} :dt
Self-explanatory. :dd
{Compute ID for fix ave/spatial does not exist} :dt
Self-explanatory. :dd
@ -865,6 +902,10 @@ temperature. :dd
The atom style defined does not have these attributes. :dd
{Compute sum/atom compute does not compute vector per atom} :dt
If one compute in list calculates a vector, all of them must. :dd
{Compute temp/asphere requires atom attributes quat, angmom} :dt
The atom style defined does not have these attributes. :dd
@ -885,11 +926,6 @@ The FFT setup in pppm failed. :dd
Self-explanatory. :dd
{Could not find compute etotal/atom pre-compute ID} :dt
The compute ID for calculating per-atom pairwise energy
does not exist. :dd
{Could not find compute group ID} :dt
Self-explanatory. :dd
@ -898,6 +934,11 @@ Self-explanatory. :dd
The compute ID for calculating temperature does not exist. :dd
{Could not find compute sum/atom pre-compute ID} :dt
The compute ID for calculating the requested per-atom quantity does
not exist. :dd
{Could not find compute variable name} :dt
The variable being used by a compute is not defined. :dd
@ -922,11 +963,19 @@ Region ID used in the delete_atoms command does not exist. :dd
A group ID used in the displace_atoms command does not exist. :dd
{Could not find displace_box group ID} :dt
Self-explanatory. :dd
{Could not find dump custom compute ID} :dt
The compute ID needed by dump custom to compute a per-atom quantity
does not exist. :dd
{Could not find dump custom fix ID} :dt
Self-explanatory. :dd
{Could not find dump group ID} :dt
A group ID used in the dump command does not exist. :dd
@ -1032,6 +1081,11 @@ does not exist. :dd
A compute required to evaulate a variable does not have its pre-compute
defined. :dd
{Coulomb cutoffs of pair hybrid sub-styles do not match} :dt
If using a Kspace solver, all Coulomb cutoffs of long pair styles must
be the same. :dd
{Cound not find dump_modify ID} :dt
Self-explanatory. :dd
@ -1081,6 +1135,10 @@ read_restart, or create_box command. :dd
No atoms are yet defined so the delete_bonds command cannot be used. :dd
{Deposition region extends outside simulation box} :dt
Self-explatory. :dd
{Did not assign all atoms correctly} :dt
Atoms read in from a data file were not assigned correctly to
@ -1188,12 +1246,26 @@ read_restart, or create_box command. :dd
The displace_atoms command cannot be used before a read_data,
read_restart, or create_box command. :dd
{Displace_box command before simulation box is defined} :dt
Self-explanatory. :dd
{Displace_box tilt factors require triclinic box} :dt
Cannot use tilt factors unless the simulation box is
non-orthogonal. :dd
{Domain too large for neighbor bins} :dt
The domain has become extremely large so that neighbor bins cannot be
used. Most likely, one or more atoms have been blown out of the
simulation box to a great distance. :dd
{Dump custom and fix not computed at compatible times} :dt
The fix must produce per-atom quantities on timesteps that dump custom
needs them. :dd
{Dump custom compute ID does not compute peratom info} :dt
The compute ID used must compute peratom info, not
@ -1212,6 +1284,23 @@ The compute ID used must compute a vector of peratom data. :dd
The compute ID vector of peratom data is not as large as is
being accessed. :dd
{Dump custom fix ID does not compute peratom info} :dt
The specified fix does not calculate per-atom values. :dd
{Dump custom fix ID does not compute scalar per atom} :dt
The dump custom command is attempting to access a scalar quantity. :dd
{Dump custom fix ID does not compute vector per atom} :dt
The dump custom command is attempting to access a vector quantity. :dd
{Dump custom fix ID vector is not large enough} :dt
The dump custom command is attempting to access an out-of-range vector
value. :dd
{Dump dcd must use group all} :dt
Self-explanatory. :dd
@ -1251,11 +1340,47 @@ smaller simulation or on more processors. :dd
Self-explanatory. :dd
{Fix ID for fix ave/spatial does not exist} :dt
Self-explanatory. :dd
{Fix ave/atom cannot be started on this timestep} :dt
The first timestep on which data needs to be accumulated for
the average is before the current timestep. :dd
{Fix ave/atom compute does not calculate per-atom info} :dt
The specified compute does not calculate per-atom values. :dd
{Fix ave/spatial and fix not computed at compatible times} :dt
The fix must produce per-atom quantities on timesteps that fix
ave/spatial needs them. :dd
{Fix ave/spatial cannot be started on this timestep} :dt
The first timestep on which data needs to be accumulated for
the average is before the current timestep. :dd
{Fix ave/spatial compute does not calculate per-atom info} :dt
Only computes that calculate a per-atom quantity (not a scalar or
vector quantity can be used with fix ave/spatial. :dd
{Fix ave/spatial fix does not calculate per-atom info} :dt
The specified fix does not calculate per-atom values. :dd
{Fix ave/spatial for triclinic boxes requires units reduced} :dt
Self-explanatory. :dd
{Fix ave/time cannot be started on this timestep} :dt
The first timestep on which data needs to be accumulated for
the average is before the current timestep. :dd
{Fix ave/time compute does not calculate a scalar} :dt
Only computes that calculate a scalar or vector quantity (not a
@ -1518,6 +1643,10 @@ definitions. :dd
The data file header lists improper but no improper types. :dd
{Inconsistent sizes of compute sum/atom compute vectors} :dt
All vectors of the computes in the list must be the same length. :dd
{Incorrect args for angle coefficients} :dt
Self-explanatory. Check the input script or data file. :dd
@ -1594,6 +1723,11 @@ of the data file. The read-in lines do not match. :dd
Self-explanatory. Check the input script or data file. :dd
{Induced tilt by displace_box is too large} :dt
The final tilt value must be between -1/2 and 1/2 of the perpendicular
box length. :dd
{Input line too long after variable substitution} :dt
This is a hard (very large) limit defined in the input.cpp file. :dd
@ -1845,6 +1979,14 @@ to be written by each processor. :dd
Operator keyword used for threshhold specification in not recognized. :dd
{Invalid fix nph command for a 2d simulation} :dt
Cannot use style xy, yz, or xz for a 2d simulation. :dd
{Invalid fix npt command for a 2d simulation} :dt
Cannot use style xy, yz, or xz for a 2d simulation. :dd
{Invalid fix style} :dt
The choice of fix style is unknown. :dd
@ -1861,6 +2003,10 @@ Unrecognized entry in restart file. :dd
Unrecognized entry in restart file. :dd
{Invalid frequency in temper command} :dt
Nevery must be > 0. :dd
{Invalid group ID in neigh_modify command} :dt
A group ID used in the neigh_modify command does not exist. :dd
@ -2055,9 +2201,13 @@ Each x,y,z spacing must be > 0. :dd
2d simulation can use sq, sq2, or hex lattice. 3d simulation can use
sc, bcc, or fcc lattice. :dd
{Lost atoms via displacement: original %.15g current %.15g} :dt
{Lost atoms via displace_atoms: original %.15g current %.15g} :dt
Moving atoms via the displace_atoms command lost one or more atoms. :dd
The displace_atoms command lost one or more atoms. :dd
{Lost atoms via displace_box: original %.15g current %.15g} :dt
The displace_box command lost one or more atoms. :dd
{Lost atoms: original %.15g current %.15g} :dt
@ -2277,11 +2427,11 @@ There are too many neighbors of a single atom. Use the neigh_modify
command to increase the neighbor page size and the max number of
neighbors allowed for one atom. :dd
{Neighbor multi not allowed with granular} :dt
{Neighbor multi not yet enabled for granular} :dt
Self-explanatory. :dd
{Neighbor multi not allowed with rRESPA} :dt
{Neighbor multi not yet enabled for rRESPA} :dt
Self-explanatory. :dd
@ -2401,6 +2551,11 @@ The atom style defined does not have these attributes. :dd
The atom style defined does not have these attributes. :dd
{Pair hybrid sub-style is not used} :dt
No pair_coeff command used a sub-style specified in the pair_style
command. :dd
{Pair inner cutoff < Respa interior cutoff} :dt
One or more pairwise cutoffs are too short to use with the specified
@ -2410,6 +2565,14 @@ rRESPA cutoffs. :dd
The specified cutoffs for the pair style are inconsistent. :dd
{Pair style AIREBO requires atom IDs} :dt
Self-explanatory. :dd
{Pair style AIREBO requires newton pair on} :dt
Self-explanatory. :dd
{Pair style MEAM requires newton pair on} :dt
See the newton command. This is a restriction to use the MEAM
@ -2441,6 +2604,10 @@ The atom style defined does not have this attribute. :dd
The atom style defined does not have these attributes. :dd
{Pair style coul/cut requires atom attribute q} :dt
The atom style defined does not have these attributes. :dd
{Pair style does not support bond_style quartic} :dt
The pair style does not have a single() function, so it can
@ -2449,12 +2616,12 @@ not be invoked by bond_style quartic. :dd
{Pair style does not support computing per-atom energy} :dt
The pair style does not have a single() function, so it can
not be used to dump per-atom energy. :dd
not be used to compute per-atom energy. :dd
{Pair style does not support computing per-atom stress} :dt
The pair style does not have a single() function, so it can
not be used to dump per-atom stress. :dd
not be used to compute per-atom stress. :dd
{Pair style does not support pair_write} :dt
@ -2480,6 +2647,10 @@ cannot be tracked by the granular pair potential. :dd
Self-explanatory. :dd
{Pair style hybrid cannot have none as an argument} :dt
Self-explanatory. :dd
{Pair style hybrid cannot use same pair style twice} :dt
The sub-style arguments of pair_style hybrid cannot be duplicated.
@ -2551,10 +2722,6 @@ read_restart, or create_box command. :dd
Self-explanatory. :dd
{Pair_style granular command before simulation box is defined} :dt
This pair style cannot be used before a simulation box is defined. :dd
{Pair_write command before pair_style is defined} :dt
Self-explanatory. :dd
@ -2584,6 +2751,11 @@ compute, which isn't defined. :dd
The compute used by fix ave/time requires a second pre-computation
compute, which isn't defined. :dd
{Precompute ID of compute for fix ave/atom does not exist} :dt
The compute specified for fix ave/atom has other pre-computed computes
defined. One of them does not exist. :dd
{Press ID for fix nph does not exist} :dt
The compute ID needed to compute pressure for the fix does not
@ -2898,7 +3070,7 @@ The specified compute ID does not compute temperature. :dd
The thermo_style command cannot be used before a read_data,
read_restart, or create_box command. :dd
{Thermodynamics must compute PE for temper} :dt
{Thermodynamics must compute PE for temper command} :dt
The thermo style must insure that thermodynamics computations include
potential energy when tempering is performed. :dd
@ -3027,6 +3199,11 @@ option is set to lattice. :dd
Must use lattice command with displace_atoms command if units option
is set to lattice. :dd
{Use of displace_box with undefined lattice} :dt
Must use lattice command with displace_box command if units option is
set to lattice. :dd
{Use of fix ave/spatial with undefined lattice} :dt
A lattice must be defined to use fix ave/spatial with units = lattice. :dd
@ -3179,14 +3356,14 @@ It is not efficient to use compute centro/atom more than once. :dd
It is not efficient to use compute coord/atom more than once. :dd
{More than one compute ebond/atom} :dt
It is not efficient to use compute ebond/atom more than once. :dd
{More than one compute epair/atom} :dt
It is not efficient to use compute epair/atom more than once. :dd
{More than one compute etotal/atom} :dt
It is not efficient to use compute etotal/atom more than once. :dd
{More than one compute ke/atom} :dt
It is not efficient to use compute ke/atom more than once. :dd

11
doc/kspace_style.html
View File

@ -69,13 +69,16 @@ The 1/r^N capability means that Lennard-Jones or Buckingham potentials
can be used with <I>ewald/n</I> without a cutoff, i.e. they become full
long-range potentials.
</P>
<P>Currently, only the <I>ewald/n</I> style can be used with non-orthogonal
(triclinic symmetry) simulation boxes.
</P>
<P>When a kspace style is used, a pair style that includes the
short-range correction to the pairwise Coulombic or other 1/r^N forces
must also be selected. For Coulombic interactions, these styles are
ones that have a <I>coul/long</I> in their style name. For Lennard-Jones
or Buckingham interactions, see the <A HREF = "pair_lj_coul.html">pair_style
lj/coul</A> or <A HREF = "pair_buck_coul.html">pair_style
buck/coul</A> potentials.
ones that have a <I>coul/long</I> in their style name. For 1/r^6
dispersion forces in a Lennard-Jones or Buckingham potential, see the
<A HREF = "pair_lj_coul.html">pair_style lj/coul</A> or <A HREF = "pair_buck_coul.html">pair_style
buck/coul</A> commands.
</P>
<P>A precision value of 1.0e-4 means one part in 10000. This setting is
used in conjunction with the pairwise cutoff to determine the number

11
doc/kspace_style.txt
View File

@ -64,13 +64,16 @@ The 1/r^N capability means that Lennard-Jones or Buckingham potentials
can be used with {ewald/n} without a cutoff, i.e. they become full
long-range potentials.
Currently, only the {ewald/n} style can be used with non-orthogonal
(triclinic symmetry) simulation boxes.
When a kspace style is used, a pair style that includes the
short-range correction to the pairwise Coulombic or other 1/r^N forces
must also be selected. For Coulombic interactions, these styles are
ones that have a {coul/long} in their style name. For Lennard-Jones
or Buckingham interactions, see the "pair_style
lj/coul"_pair_lj_coul.html or "pair_style
buck/coul"_pair_buck_coul.html potentials.
ones that have a {coul/long} in their style name. For 1/r^6
dispersion forces in a Lennard-Jones or Buckingham potential, see the
"pair_style lj/coul"_pair_lj_coul.html or "pair_style
buck/coul"_pair_buck_coul.html commands.
A precision value of 1.0e-4 means one part in 10000. This setting is
used in conjunction with the pairwise cutoff to determine the number