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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1829 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2008-05-16 17:20:22 +00:00
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doc/Section_errors.html
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@ -267,6 +267,14 @@ definitions.
<DD>Cannot attempt to open a 2nd input script, when the original file is
still being processed.
<DT><I>Arccos of invalid value in variable formula</I>
<DD>Argument of arccos() must be between -1 and 1.
<DT><I>Arcsin of invalid value in variable formula</I>
<DD>Argument of arcsin() must be between -1 and 1.
<DT><I>Atom IDs must be consecutive for dump dcd</I>
<DD>Self-explanatory.
@ -279,6 +287,10 @@ still being processed.
<DD>Self-explanatory.
<DT><I>Atom IDs must be consecutive for velocity create loop all</I>
<DD>Self-explanatory.
<DT><I>Atom count is inconsistent, cannot write restart file</I>
<DD>Sum of atoms across processors does not equal initial total count.
@ -332,14 +344,27 @@ be computed.
<DD>The 3d grid of processors defined by the processors command does not
match the number of processors LAMMPS is being run on.
<DT><I>Bad kspace_modify slab parameter</I>
<DD>Kspace_modify value for the slab/volume keyword must be >= 2.0.
<DT><I>Bad principal moments</I>
<DD>Fix rigid did not compute the principal moments of inertia of a rigid
group of atoms correctly.
<DT><I>Bad slab parameter</I>
<DT><I>Bias compute does not calculate a velocity bias</I>
<DD>Kspace_modify value for the slab/volume keyword must be >= 2.0.
<DD>The specified compute must compute a bias for temperature.
<DT><I>Bias compute does not calculate temperature</I>
<DD>The specified compute must compute temperature.
<DT><I>Bias compute group does not match compute group</I>
<DD>The specified compute must operate on the same group as the parent
compute.
<DT><I>Bitmapped lookup tables require int/float be same size</I>
@ -450,10 +475,6 @@ or create_box command.
<DD>The box boundaries specified in the read_data file are invalid. The
lo value must be less than the hi value for all 3 dimensions.
<DT><I>Can only wiggle zcylinder wall in z dim</I>
<DD>The Self-explanatory.
<DT><I>Cannot (yet) use PPPM with triclinic box</I>
<DD>This feature is not yet supported.
@ -749,10 +770,6 @@ 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 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
@ -777,10 +794,9 @@ an atom map to be created.
<DD>The trate style alters the current strain.
<DT><I>Cannot use fix langevin without per-type mass defined</I>
<DT><I>Cannot use fix enforce2d with 3d simulation</I>
<DD>Some atom styles use a per-atom mass which is incompatible with fix
langevin.
<DD>Self-explanatory.
<DT><I>Cannot use fix nph on a non-periodic dimension</I>
@ -819,10 +835,30 @@ together.
<DD>This feature is not yet supported.
<DT><I>Cannot use fix press/berendsen and fix deform on same dimension</I>
<DD>Self-explanatory.
<DT><I>Cannot use fix press/berendsen on a non-periodic dimension</I>
<DD>Self-explanatory.
<DT><I>Cannot use fix press/berendsen with triclinic box</I>
<DD>Self-explanatory.
<DT><I>Cannot use fix press/berendsen without per-type mass defined</I>
<DD>Self-explanatory.
<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>
<DD>Self-explanatory.
<DT><I>Cannot use kspace solver on system with no charge</I>
<DD>No atoms in system have a non-zero charge.
@ -863,15 +899,14 @@ create_box command has been used.
<DD>Atoms in the simulation to do not have IDs, so this style
of velocity creation cannot be performed.
<DT><I>Cannot use velocity create loop all with non-contiguous atom IDs</I>
<DD>Atoms in the simulation to do not have consecutive IDs, so this style
of velocity creation cannot be performed.
<DT><I>Cannot use wall in periodic dimension</I>
<DD>Self-explanatory.
<DT><I>Cannot wiggle and shear fix wall/gran</I>
<DD>Cannot specify both options at the same time.
<DT><I>Cannot zero momentum of 0 atoms</I>
<DD>The collection of atoms for which momentum is being computed has no
@ -886,7 +921,11 @@ atoms.
<DD>Cannot change orthogonal box to orthogonal or a triclinic box to
triclinic.
<DT><I>Compute ID for compute sum does not exist</I>
<DT><I>Communicate group != atom_modify first group</I>
<DD>Self-explanatory.
<DT><I>Compute ID for compute reduce does not exist</I>
<DD>Self-explanatory.
@ -911,6 +950,38 @@ triclinic.
<DD>Cannot compute coordination at distances longer than the pair cutoff,
since those atoms are not in the neighbor list.
<DT><I>Compute erotate/asphere requires atom attribute shape</I>
<DD>An atom style that specifies atom shape is needed.
<DT><I>Compute erotate/asphere requires atom attributes angmom, quat</I>
<DD>An atom style is needed that has these attributes.
<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.
<DT><I>Compute erotate/sphere requires atom attributes radius, rmass</I>
<DD>An atom style is needed that has these attributes.
<DT><I>Compute erotate/sphere requires spherical particle shapes</I>
<DD>Self-explanatory.
<DT><I>Compute group/group group ID does not exist</I>
<DD>Self-explanatory.
<DT><I>Compute group/group requires pair style be defined</I>
<DD>Self-explanatory.
<DT><I>Compute in variable formula before initial run</I>
<DD>Calculating this compute before the first run is not allowed because
@ -931,50 +1002,54 @@ computed on all atoms.
<DD>The compute ID assigned to a pressure computation must compute
temperature.
<DT><I>Compute rotate/dipole requires atom attributes dipole, omega</I>
<DT><I>Compute reduce compute does not calculate a per-atom scalar</I>
<DD>The atom style defined does not have these attributes.
<DD>Self-explanatory.
<DT><I>Compute sum compute does not calculate a per-atom scalar</I>
<DT><I>Compute reduce compute does not calculate a per-atom vector</I>
<DD>A compute accessed by compute sum must produce per-atom values.
<DD>Self-explanatory.
<DT><I>Compute sum compute does not calculate a per-atom vector</I>
<DT><I>Compute reduce compute does not calculate per-atom values</I>
<DD>A compute accessed by compute sum must produce per-atom values.
<DD>Self-explanatory.
<DT><I>Compute sum compute does not calculate per-atom values</I>
<DT><I>Compute reduce fix does not calculate a per-atom scalar</I>
<DD>A compute accessed by compute sum must produce per-atom values.
<DD>Self-explanatory.
<DT><I>Compute sum fix does not calculate a per-atom scalar</I>
<DT><I>Compute reduce fix does not calculate a per-atom vector</I>
<DD>A fix accessed by compute sum must produce per-atom values.
<DD>Self-explanatory.
<DT><I>Compute sum fix does not calculate a per-atom vector</I>
<DT><I>Compute reduce fix does not calculate per-atom values</I>
<DD>A fix accessed by compute sum must produce per-atom values.
<DD>Self-explanatory.
<DT><I>Compute sum fix does not calculate per-atom values</I>
<DT><I>Compute reduce variable is not atom-style variable</I>
<DD>A fix accessed by compute sum must produce per-atom values.
<DT><I>Compute sum variable is not atom-style variable</I>
<DD>A variable accessed by compute sum must produce per-atom values.
<DD>Self-explanatory.
<DT><I>Compute temp/asphere requires atom attributes quat, angmom</I>
<DD>The atom style defined does not have these attributes.
<DT><I>Compute temp/dipole requires atom attributes omega, shape</I>
<DT><I>Compute temp/sphere requires atom attribute omega</I>
<DD>The atom style defined does not have these attributes.
<DD>An atom style is needed that has this attributes.
<DT><I>Compute temp/sphere requires spherical particle shapes</I>
<DD>Self-explanatory.
<DT><I>Compute vector in variable formula is too small</I>
<DD>The index to the vector is out of bounds.
<DT><I>Computed temperature for fix temp/berendsen cannot be 0.0</I>
<DD>Self-explanatory.
<DT><I>Could not create 3d FFT plan</I>
<DD>The FFT setup in pppm failed.
@ -983,6 +1058,14 @@ temperature.
<DD>The FFT setup in pppm failed.
<DT><I>Could not find atom_modify first group ID</I>
<DD>Self-explanatory.
<DT><I>Could not find compute ID for temperature bias</I>
<DD>Self-explanatory.
<DT><I>Could not find compute ID to delete</I>
<DD>Self-explanatory.
@ -1036,10 +1119,6 @@ does not exist.
<DD>A group ID used in the dump command does not exist.
<DT><I>Could not find dump_modify ID</I>
<DD>Self-explanatory.
<DT><I>Could not find fix ID to delete</I>
<DD>Self-explanatory.
@ -1102,16 +1181,6 @@ quantity does not exist.
<DD>Fix ID specified in thermo_style command does not exist.
<DT><I>Could not find thermo_modify drot ID</I>
<DD>The compute ID needed by thermo style custom to compute rotational
energy of dipolar atoms does not exist.
<DT><I>Could not find thermo_modify grot ID</I>
<DD>The compute ID needed by thermo style custom to compute rotational
energy of granular atoms does not exist.
<DT><I>Could not find thermo_modify press ID</I>
<DD>The compute ID needed by thermo style custom to compute pressure does
@ -1140,6 +1209,10 @@ does not exist.
<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.
<DT><I>Create_atoms command before simulation box is defined</I>
<DD>The create_atoms command cannot be used before a read_data,
@ -1407,7 +1480,7 @@ smaller simulation or on more processors.
<DD>Self-explanatory.
<DT><I>Fix ID for compute sum does not exist</I>
<DT><I>Fix ID for compute reduce does not exist</I>
<DD>Self-explanatory.
@ -1539,6 +1612,18 @@ per-atom quantity) can be used with fix ave/time.
<DD>A variable used by fix ave/time must generate a global value.
<DT><I>Fix bond/swap cannot use dihedral or improper styles</I>
<DD>These styles cannot be defined when using this fix.
<DT><I>Fix bond/swap requires pair and bond styles</I>
<DD>Self-explanatory.
<DT><I>Fix bond/swap requires special_bonds = 0,1,1</I>
<DD>Self-explanatory.
<DT><I>Fix command before simulation box is defined</I>
<DD>The fix command cannot be used before a read_data, read_restart, or
@ -1600,10 +1685,6 @@ requesting the values on a non-allowed timestep.
<DD>The time window for temperature relaxation must be > 0
<DT><I>Fix langevin region ID does not exist</I>
<DD>Self-explanatory.
<DT><I>Fix momentum group has no atoms</I>
<DD>Self-explanatory.
@ -1620,10 +1701,50 @@ requesting the values on a non-allowed timestep.
<DD>The time window for temperature or pressure relaxation must be > 0
<DT><I>Fix npt/sphere requires atom attribute shape</I>
<DD>An atom style that specifies atom shape is needed.
<DT><I>Fix npt/sphere requires spherical particle shapes</I>
<DD>Self-explanatory.
<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>
<DD>An atom style with this attribute 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>
<DD>An atom style with these attributes is needed.
<DT><I>Fix nve/sphere requires spherical particle shapes</I>
<DD>Self-explanatory.
<DT><I>Fix nvt period must be > 0.0</I>
<DD>The time window for temperature relaxation must be > 0
<DT><I>Fix nvt/sphere requires atom attribute shape</I>
<DD>An atom style with this attribute 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 spherical particle shapes</I>
<DD>Self-explanatory.
<DT><I>Fix orient/fcc file open failed</I>
<DD>The fix orient/fcc command could not open a specified file.
@ -1647,6 +1768,10 @@ error occurs, it is likely a bug, so send an email to the
<DD>The atom style defined does not have these attributes.
<DT><I>Fix press/berendsen period must be > 0.0</I>
<DD>Self-explanatory.
<DT><I>Fix rdf requires a pair style be defined</I>
<DD>Cannot use the rdf fix unless a pair style with a cutoff has been
@ -1661,7 +1786,11 @@ defined.
<DD>Cannot use fix shake while doing an energy minimization since
it turns off bonds that should contribute to the energy.
<DT><I>Fix temp/rescale region ID does not exist</I>
<DT><I>Fix temp/berendsen period must be > 0.0</I>
<DD>Self-explanatory.
<DT><I>Fix thermal/conductivity swap value must be positive</I>
<DD>Self-explanatory.
@ -1671,7 +1800,7 @@ 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 used in compute sum not computed at compatible time</I>
<DT><I>Fix used in compute reduce not computed at compatible time</I>
<DD>Fixes generate their values on specific timesteps. Compute sum is
requesting a value on a non-allowed timestep.
@ -1680,6 +1809,14 @@ requesting a value on a non-allowed timestep.
<DD>Index into vector is out of bounds.
<DT><I>Fix viscosity swap value must be positive</I>
<DD>Self-explanatory.
<DT><I>Fix viscosity vtarget value must be positive</I>
<DD>Self-explanatory.
<DT><I>Fix wall/gran is incompatible with Pair style</I>
<DD>Must use a granular pair style to define the parameters needed for
@ -2150,7 +2287,7 @@ or cause multiple files to be written.
<DD>Filenames used with the dump xyz style cannot be binary or cause files
to be written by each processor.
<DT><I>Invalid dump_modify threshold operator</I>
<DT><I>Invalid dump_modify threshhold operator</I>
<DD>Operator keyword used for threshold specification in not recognized.
@ -2162,10 +2299,29 @@ to be written by each processor.
<DD>Cannot use style xy, yz, or xz for a 2d simulation.
<DT><I>Invalid fix nph command pressure settings</I>
<DD>Pressure settings for different components must be the same if
the components are coupled.
<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 npt command pressure settings</I>
<DD>Pressure settings for different components must be the same if
the components are coupled.
<DT><I>Invalid fix press/berendsen command for a 2d simulation</I>
<DD>Can only use xyz or aniso styles in 2d.
<DT><I>Invalid fix press/berendsen command pressure settings</I>
<DD>Pressure settings for different components must be the same if
the components are coupled.
<DT><I>Invalid fix style used in compute displace/atom command</I>
<DD>Only a fix of style coord/original can be used with this compute.
@ -2190,6 +2346,10 @@ to be written by each processor.
<DD>Nevery must be > 0.
<DT><I>Invalid group ID in communicate command</I>
<DD>Self-explanatory.
<DT><I>Invalid group ID in neigh_modify command</I>
<DD>A group ID used in the neigh_modify command does not exist.
@ -2298,6 +2458,10 @@ integer.
<DD>Self-explanatory.
<DT><I>Invalid shear direction for fix wall/gran</I>
<DD>Self-explanatory.
<DT><I>Invalid style in pair_write command</I>
<DD>Self-explanatory. Check the input script.
@ -2350,6 +2514,10 @@ too small or too large.
<DD>Variable styles <I>equal</I> and <I>world</I> cannot be used in a next
command.
<DT><I>Invalid wiggle direction for fix wall/gran</I>
<DD>Self-explanatory.
<DT><I>Invoked pair single on pair style none</I>
<DD>A command (e.g. a dump) attempted to invoke the single() function on a
@ -2616,6 +2784,10 @@ be oriented along the z dimension.
<DD>TIP4P potentials assume angles in water are constrained by a fix shake
command.
<DT><I>Must use atom style with molecule IDs with fix efield</I>
<DD>Self-explanatory.
<DT><I>Must use charged atom style with fix efield</I>
<DD>The atom style being used does not allow atoms to have assigned
@ -2650,6 +2822,10 @@ when using bond style quartic.
<DD>The header of the data file indicated that bonds or angles or
dihedrals or impropers would be included, but they were not present.
<DT><I>Neigh_modify include group != atom_modify first group</I>
<DD>Self-explanatory.
<DT><I>Neighbor delay must be 0 or multiple of every setting</I>
<DD>The delay and every parameters set via the neigh_modify command are
@ -2777,6 +2953,10 @@ rRESPA cutoffs.
<DD>Two atoms are further apart than the pairwise table allows.
<DT><I>Pair dpd requires ghost atoms store velocity</I>
<DD>An atom style that stores this, like atom_style dpd, must be used.
<DT><I>Pair gayberne epsilon a,b,c coeffs are not all set</I>
<DD>Each atom type involved in pair_style gayberne must
@ -2790,6 +2970,11 @@ have these 3 coefficients set at least once.
<DD>The atom style defined does not have these attributes.
<DT><I>Pair granular requires ghost atoms store velocity</I>
<DD>An atom style that stores this, like atom_style granular, must be
used.
<DT><I>Pair hybrid sub-style is not used</I>
<DD>No pair_coeff command used a sub-style specified in the pair_style
@ -2804,10 +2989,6 @@ rRESPA cutoffs.
<DD>The specified cutoffs for the pair style are inconsistent.
<DT><I>Pair lubricate only available for 3d</I>
<DD>Self-explanatory.
<DT><I>Pair lubricate requires atom attributes torque, shape</I>
<DD>Use a different atom style.
@ -2890,11 +3071,6 @@ not be invoked by the pair_write command.
<DD>You are attempting to use rRESPA options with a pair style that
does not support them.
<DT><I>Pair style dpd requires atom style dpd</I>
<DD>Must use atom_style dpd or atom_style hybrid with dpd as a sub-style
in order to use this pair style.
<DT><I>Pair style granular with history requires atoms have IDs</I>
<DD>Atoms in the simulation do not have IDs, so history effects
@ -2956,6 +3132,10 @@ requires them to find O,H atoms with a water molecule.
<DD>This is because the computation of constraint forces within a water
molecule adds forces to atoms owned by other processors.
<DT><I>Pair style lj/gromacs/coul/gromacs requires atom attribute q</I>
<DD>An atom_style with this attribute is needed.
<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
@ -3020,6 +3200,11 @@ exist.
<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>
<DD>The compute ID needed to compute pressure for the fix does not
exist.
<DT><I>Press ID for thermo does not exist</I>
<DD>The compute ID needed to compute pressure for thermodynamics does not
@ -3227,6 +3412,10 @@ fix group.
<DD>Self-explanatory.
<DT><I>Temp ID for fix bond/swap does not exist</I>
<DD>Self-explanatory.
<DT><I>Temp ID for fix nph does not exist</I>
<DD>The compute ID needed to compute temperature for the fix does not
@ -3242,6 +3431,14 @@ exist.
<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>
<DD>Self-explanatory.
<DT><I>Temp ID for fix temp/berendsen does not exist</I>
<DD>Self-explanatory.
<DT><I>Temp ID for fix temp/rescale does not exist</I>
<DD>The compute ID needed to compute temperature for the fix does not
@ -3252,6 +3449,10 @@ exist.
<DD>The temper command cannot be used before a read_data, read_restart, or
create_box command.
<DT><I>Temperature for fix nvt/sllod does not have a bias</I>
<DD>The specified compute must compute temperature with a bias.
<DT><I>Temperature region ID does not exist</I>
<DD>The region ID specified in the temperature command does not exist.
@ -3265,7 +3466,7 @@ explicitly deleted by a uncompute command.
<DD>The fix ID specified by the temper command does not exist.
<DT><I>Tempering fix is not valid</I>
<DT><I>Tempering temperature fix is not valid</I>
<DD>The fix specified by the temper command is not one that controls
temperature (nvt or langevin).
@ -3314,16 +3515,6 @@ thermodynamics.
<DD>Calculating a thermo keyword before the first run is not allowed
because various quantities may not yet be initialized.
<DT><I>Thermo style does not use drot</I>
<DD>Cannot use thermo_modify to set this parameter since the thermo_style
is not computing this quantity.
<DT><I>Thermo style does not use grot</I>
<DD>Cannot use thermo_modify to set this parameter since the thermo_style
is not computing this quantity.
<DT><I>Thermo style does not use press</I>
<DD>Cannot use thermo_modify to set this parameter since the thermo_style
@ -3522,7 +3713,7 @@ provided by "remap v" as a fix deform option.
<DD>Self-explanatory.
<DT><I>Variable name for compute sum does not exist</I>
<DT><I>Variable name for compute reduce does not exist</I>
<DD>Self-explanatory.
@ -3629,6 +3820,11 @@ itself operates on. This is probably not what you want to do.
<DD>Conformation of the 4 listed improper atoms is extreme; you may want
to check your simulation geometry.
<DT><I>Kspace_modify slab param < 2.0 may cause unphysical behavior</I>
<DD>The kspace_modify slab parameter should be larger to insure periodic
grids padded with empty space do not overlap.
<DT><I>Less insertions than requested</I>
<DD>Less atom insertions occurred on this timestep due to the fix insert
@ -3679,6 +3875,12 @@ coordinates will not be updated during timestepping.
will integrate the body motion, but it would be more efficient to use
fix rigid.
<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
advance the positions or velocities of an atom more than once
per timestep.
<DT><I>One or more respa levels compute no forces</I>
<DD>This is computationally inefficient.
@ -3786,11 +3988,6 @@ to read the file. Versions of LAMMPS are specified by a date.
cluster specified by the fix shake command is numerically suspect. LAMMPS
will set it to 0.0 and continue.
<DT><I>Slab parameter < 2.0 may cause unphysical behavior</I>
<DD>The kspace_modify slab parameter should be larger to insure periodic
grids padded with empty space do not overlap.
<DT><I>System is not charge neutral, net charge = %g</I>
<DD>The total charge on all atoms on the system is not 0.0, which

371
doc/Section_errors.txt
View File

@ -264,6 +264,14 @@ The data file header lists angles but no angle types. :dd
Cannot attempt to open a 2nd input script, when the original file is
still being processed. :dd
{Arccos of invalid value in variable formula} :dt
Argument of arccos() must be between -1 and 1. :dd
{Arcsin of invalid value in variable formula} :dt
Argument of arcsin() must be between -1 and 1. :dd
{Atom IDs must be consecutive for dump dcd} :dt
Self-explanatory. :dd
@ -276,6 +284,10 @@ Self-explanatory. :dd
Self-explanatory. :dd
{Atom IDs must be consecutive for velocity create loop all} :dt
Self-explanatory. :dd
{Atom count is inconsistent, cannot write restart file} :dt
Sum of atoms across processors does not equal initial total count.
@ -329,14 +341,27 @@ be computed. :dd
The 3d grid of processors defined by the processors command does not
match the number of processors LAMMPS is being run on. :dd
{Bad kspace_modify slab parameter} :dt
Kspace_modify value for the slab/volume keyword must be >= 2.0. :dd
{Bad principal moments} :dt
Fix rigid did not compute the principal moments of inertia of a rigid
group of atoms correctly. :dd
{Bad slab parameter} :dt
{Bias compute does not calculate a velocity bias} :dt
Kspace_modify value for the slab/volume keyword must be >= 2.0. :dd
The specified compute must compute a bias for temperature. :dd
{Bias compute does not calculate temperature} :dt
The specified compute must compute temperature. :dd
{Bias compute group does not match compute group} :dt
The specified compute must operate on the same group as the parent
compute. :dd
{Bitmapped lookup tables require int/float be same size} :dt
@ -447,10 +472,6 @@ or create_box command. :dd
The box boundaries specified in the read_data file are invalid. The
lo value must be less than the hi value for all 3 dimensions. :dd
{Can only wiggle zcylinder wall in z dim} :dt
The Self-explanatory. :dd
{Cannot (yet) use PPPM with triclinic box} :dt
This feature is not yet supported. :dd
@ -746,10 +767,6 @@ 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 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
@ -774,10 +791,9 @@ an atom map to be created. :dd
The trate style alters the current strain. :dd
{Cannot use fix langevin without per-type mass defined} :dt
{Cannot use fix enforce2d with 3d simulation} :dt
Some atom styles use a per-atom mass which is incompatible with fix
langevin. :dd
Self-explanatory. :dd
{Cannot use fix nph on a non-periodic dimension} :dt
@ -816,10 +832,30 @@ The defined atom style uses per-atom mass, not per-type mass. :dd
This feature is not yet supported. :dd
{Cannot use fix press/berendsen and fix deform on same dimension} :dt
Self-explanatory. :dd
{Cannot use fix press/berendsen on a non-periodic dimension} :dt
Self-explanatory. :dd
{Cannot use fix press/berendsen with triclinic box} :dt
Self-explanatory. :dd
{Cannot use fix press/berendsen without per-type mass defined} :dt
Self-explanatory. :dd
{Cannot use fix shake with non-molecular system} :dt
Your choice of atom style does not have bonds. :dd
{Cannot use fix temp/berendsen without per-type mass defined} :dt
Self-explanatory. :dd
{Cannot use kspace solver on system with no charge} :dt
No atoms in system have a non-zero charge. :dd
@ -860,15 +896,14 @@ Atom IDs are not defined, so they cannot be used to identify an atom. :dd
Atoms in the simulation to do not have IDs, so this style
of velocity creation cannot be performed. :dd
{Cannot use velocity create loop all with non-contiguous atom IDs} :dt
Atoms in the simulation to do not have consecutive IDs, so this style
of velocity creation cannot be performed. :dd
{Cannot use wall in periodic dimension} :dt
Self-explanatory. :dd
{Cannot wiggle and shear fix wall/gran} :dt
Cannot specify both options at the same time. :dd
{Cannot zero momentum of 0 atoms} :dt
The collection of atoms for which momentum is being computed has no
@ -883,7 +918,11 @@ Self-explanatory. :dd
Cannot change orthogonal box to orthogonal or a triclinic box to
triclinic. :dd
{Compute ID for compute sum does not exist} :dt
{Communicate group != atom_modify first group} :dt
Self-explanatory. :dd
{Compute ID for compute reduce does not exist} :dt
Self-explanatory. :dd
@ -908,6 +947,38 @@ Self-explanatory. :dd
Cannot compute coordination at distances longer than the pair cutoff,
since those atoms are not in the neighbor list. :dd
{Compute erotate/asphere requires atom attribute shape} :dt
An atom style that specifies atom shape is needed. :dd
{Compute erotate/asphere requires atom attributes angmom, quat} :dt
An atom style is needed that has these attributes. :dd
{Compute erotate/sphere requires atom attribute omega} :dt
An atom style is needed that has this attribute. :dd
{Compute erotate/sphere requires atom attribute shape} :dt
An atom style that specifies atom shape is needed. :dd
{Compute erotate/sphere requires atom attributes radius, rmass} :dt
An atom style is needed that has these attributes. :dd
{Compute erotate/sphere requires spherical particle shapes} :dt
Self-explanatory. :dd
{Compute group/group group ID does not exist} :dt
Self-explanatory. :dd
{Compute group/group requires pair style be defined} :dt
Self-explanatory. :dd
{Compute in variable formula before initial run} :dt
Calculating this compute before the first run is not allowed because
@ -928,50 +999,54 @@ computed on all atoms. :dd
The compute ID assigned to a pressure computation must compute
temperature. :dd
{Compute rotate/dipole requires atom attributes dipole, omega} :dt
{Compute reduce compute does not calculate a per-atom scalar} :dt
The atom style defined does not have these attributes. :dd
Self-explanatory. :dd
{Compute sum compute does not calculate a per-atom scalar} :dt
{Compute reduce compute does not calculate a per-atom vector} :dt
A compute accessed by compute sum must produce per-atom values. :dd
Self-explanatory. :dd
{Compute sum compute does not calculate a per-atom vector} :dt
{Compute reduce compute does not calculate per-atom values} :dt
A compute accessed by compute sum must produce per-atom values. :dd
Self-explanatory. :dd
{Compute sum compute does not calculate per-atom values} :dt
{Compute reduce fix does not calculate a per-atom scalar} :dt
A compute accessed by compute sum must produce per-atom values. :dd
Self-explanatory. :dd
{Compute sum fix does not calculate a per-atom scalar} :dt
{Compute reduce fix does not calculate a per-atom vector} :dt
A fix accessed by compute sum must produce per-atom values. :dd
Self-explanatory. :dd
{Compute sum fix does not calculate a per-atom vector} :dt
{Compute reduce fix does not calculate per-atom values} :dt
A fix accessed by compute sum must produce per-atom values. :dd
Self-explanatory. :dd
{Compute sum fix does not calculate per-atom values} :dt
{Compute reduce variable is not atom-style variable} :dt
A fix accessed by compute sum must produce per-atom values. :dd
{Compute sum variable is not atom-style variable} :dt
A variable accessed by compute sum must produce per-atom values. :dd
Self-explanatory. :dd
{Compute temp/asphere requires atom attributes quat, angmom} :dt
The atom style defined does not have these attributes. :dd
{Compute temp/dipole requires atom attributes omega, shape} :dt
{Compute temp/sphere requires atom attribute omega} :dt
The atom style defined does not have these attributes. :dd
An atom style is needed that has this attributes. :dd
{Compute temp/sphere requires spherical particle shapes} :dt
Self-explanatory. :dd
{Compute vector in variable formula is too small} :dt
The index to the vector is out of bounds. :dd
{Computed temperature for fix temp/berendsen cannot be 0.0} :dt
Self-explanatory. :dd
{Could not create 3d FFT plan} :dt
The FFT setup in pppm failed. :dd
@ -980,6 +1055,14 @@ The FFT setup in pppm failed. :dd
The FFT setup in pppm failed. :dd
{Could not find atom_modify first group ID} :dt
Self-explanatory. :dd
{Could not find compute ID for temperature bias} :dt
Self-explanatory. :dd
{Could not find compute ID to delete} :dt
Self-explanatory. :dd
@ -1033,10 +1116,6 @@ Self-explanatory. :dd
A group ID used in the dump command does not exist. :dd
{Could not find dump_modify ID} :dt
Self-explanatory. :dd
{Could not find fix ID to delete} :dt
Self-explanatory. :dd
@ -1099,16 +1178,6 @@ Self-explanatory. :dd
Fix ID specified in thermo_style command does not exist. :dd
{Could not find thermo_modify drot ID} :dt
The compute ID needed by thermo style custom to compute rotational
energy of dipolar atoms does not exist. :dd
{Could not find thermo_modify grot ID} :dt
The compute ID needed by thermo style custom to compute rotational
energy of granular atoms does not exist. :dd
{Could not find thermo_modify press ID} :dt
The compute ID needed by thermo style custom to compute pressure does
@ -1137,6 +1206,10 @@ does not exist. :dd
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
{Create_atoms command before simulation box is defined} :dt
The create_atoms command cannot be used before a read_data,
@ -1404,7 +1477,7 @@ smaller simulation or on more processors. :dd
Self-explanatory. :dd
{Fix ID for compute sum does not exist} :dt
{Fix ID for compute reduce does not exist} :dt
Self-explanatory. :dd
@ -1536,6 +1609,18 @@ The index for the vector is out of bounds. :dd
A variable used by fix ave/time must generate a global value. :dd
{Fix bond/swap cannot use dihedral or improper styles} :dt
These styles cannot be defined when using this fix. :dd
{Fix bond/swap requires pair and bond styles} :dt
Self-explanatory. :dd
{Fix bond/swap requires special_bonds = 0,1,1} :dt
Self-explanatory. :dd
{Fix command before simulation box is defined} :dt
The fix command cannot be used before a read_data, read_restart, or
@ -1597,10 +1682,6 @@ requesting the values on a non-allowed timestep. :dd
The time window for temperature relaxation must be > 0 :dd
{Fix langevin region ID does not exist} :dt
Self-explanatory. :dd
{Fix momentum group has no atoms} :dt
Self-explanatory. :dd
@ -1617,10 +1698,50 @@ The time window for pressure relaxation must be > 0 :dd
The time window for temperature or pressure relaxation must be > 0 :dd
{Fix npt/sphere requires atom attribute shape} :dt
An atom style that specifies atom shape is needed. :dd
{Fix npt/sphere requires spherical particle shapes} :dt
Self-explanatory. :dd
{Fix nve/sphere requires atom attribute mu} :dt
An atom style with this attribute is needed. :dd
{Fix nve/sphere requires atom attribute shape} :dt
An atom style with this attribute is needed. :dd
{Fix nve/sphere requires atom attributes omega, torque} :dt
An atom style with these attributes is needed. :dd
{Fix nve/sphere requires atom attributes radius, rmass} :dt
An atom style with these attributes is needed. :dd
{Fix nve/sphere requires spherical particle shapes} :dt
Self-explanatory. :dd
{Fix nvt period must be > 0.0} :dt
The time window for temperature relaxation must be > 0 :dd
{Fix nvt/sphere requires atom attribute shape} :dt
An atom style with this attribute is needed. :dd
{Fix nvt/sphere requires atom attributes omega, torque} :dt
An atom style with these attributes is needed. :dd
{Fix nvt/sphere requires spherical particle shapes} :dt
Self-explanatory. :dd
{Fix orient/fcc file open failed} :dt
The fix orient/fcc command could not open a specified file. :dd
@ -1644,6 +1765,10 @@ Self-explanatory. :dd
The atom style defined does not have these attributes. :dd
{Fix press/berendsen period must be > 0.0} :dt
Self-explanatory. :dd
{Fix rdf requires a pair style be defined} :dt
Cannot use the rdf fix unless a pair style with a cutoff has been
@ -1658,7 +1783,11 @@ Self-explanatory. :dd
Cannot use fix shake while doing an energy minimization since
it turns off bonds that should contribute to the energy. :dd
{Fix temp/rescale region ID does not exist} :dt
{Fix temp/berendsen period must be > 0.0} :dt
Self-explanatory. :dd
{Fix thermal/conductivity swap value must be positive} :dt
Self-explanatory. :dd
@ -1668,7 +1797,7 @@ Any fix tmd command must appear in the input script after all time
integration fixes (nve, nvt, npt). See the fix tmd documentation for
details. :dd
{Fix used in compute sum not computed at compatible time} :dt
{Fix used in compute reduce not computed at compatible time} :dt
Fixes generate their values on specific timesteps. Compute sum is
requesting a value on a non-allowed timestep. :dd
@ -1677,6 +1806,14 @@ requesting a value on a non-allowed timestep. :dd
Index into vector is out of bounds. :dd
{Fix viscosity swap value must be positive} :dt
Self-explanatory. :dd
{Fix viscosity vtarget value must be positive} :dt
Self-explanatory. :dd
{Fix wall/gran is incompatible with Pair style} :dt
Must use a granular pair style to define the parameters needed for
@ -2147,7 +2284,7 @@ or cause multiple files to be written. :dd
Filenames used with the dump xyz style cannot be binary or cause files
to be written by each processor. :dd
{Invalid dump_modify threshold operator} :dt
{Invalid dump_modify threshhold operator} :dt
Operator keyword used for threshold specification in not recognized. :dd
@ -2159,10 +2296,29 @@ The fix is not recognized. :dd
Cannot use style xy, yz, or xz for a 2d simulation. :dd
{Invalid fix nph command pressure settings} :dt
Pressure settings for different components must be the same if
the components are coupled. :dd
{Invalid fix npt command for a 2d simulation} :dt
Cannot use style xy, yz, or xz for a 2d simulation. :dd
{Invalid fix npt command pressure settings} :dt
Pressure settings for different components must be the same if
the components are coupled. :dd
{Invalid fix press/berendsen command for a 2d simulation} :dt
Can only use xyz or aniso styles in 2d. :dd
{Invalid fix press/berendsen command pressure settings} :dt
Pressure settings for different components must be the same if
the components are coupled. :dd
{Invalid fix style used in compute displace/atom command} :dt
Only a fix of style coord/original can be used with this compute. :dd
@ -2187,6 +2343,10 @@ Unrecognized entry in restart file. :dd
Nevery must be > 0. :dd
{Invalid group ID in communicate command} :dt
Self-explanatory. :dd
{Invalid group ID in neigh_modify command} :dt
A group ID used in the neigh_modify command does not exist. :dd
@ -2295,6 +2455,10 @@ Self-explanatory. :dd
Self-explanatory. :dd
{Invalid shear direction for fix wall/gran} :dt
Self-explanatory. :dd
{Invalid style in pair_write command} :dt
Self-explanatory. Check the input script. :dd
@ -2347,6 +2511,10 @@ Variable name used in an input script line is invalid. :dd
Variable styles {equal} and {world} cannot be used in a next
command. :dd
{Invalid wiggle direction for fix wall/gran} :dt
Self-explanatory. :dd
{Invoked pair single on pair style none} :dt
A command (e.g. a dump) attempted to invoke the single() function on a
@ -2613,6 +2781,10 @@ be oriented along the z dimension. :dd
TIP4P potentials assume angles in water are constrained by a fix shake
command. :dd
{Must use atom style with molecule IDs with fix efield} :dt
Self-explanatory. :dd
{Must use charged atom style with fix efield} :dt
The atom style being used does not allow atoms to have assigned
@ -2647,6 +2819,10 @@ when using bond style quartic. :dd
The header of the data file indicated that bonds or angles or
dihedrals or impropers would be included, but they were not present. :dd
{Neigh_modify include group != atom_modify first group} :dt
Self-explanatory. :dd
{Neighbor delay must be 0 or multiple of every setting} :dt
The delay and every parameters set via the neigh_modify command are
@ -2774,6 +2950,10 @@ Two atoms are closer together than the pairwise table allows. :dd
Two atoms are further apart than the pairwise table allows. :dd
{Pair dpd requires ghost atoms store velocity} :dt
An atom style that stores this, like atom_style dpd, must be used. :dd
{Pair gayberne epsilon a,b,c coeffs are not all set} :dt
Each atom type involved in pair_style gayberne must
@ -2787,6 +2967,11 @@ The atom style defined does not have these attributes. :dd
The atom style defined does not have these attributes. :dd
{Pair granular requires ghost atoms store velocity} :dt
An atom style that stores this, like atom_style granular, must be
used. :dd
{Pair hybrid sub-style is not used} :dt
No pair_coeff command used a sub-style specified in the pair_style
@ -2801,10 +2986,6 @@ rRESPA cutoffs. :dd
The specified cutoffs for the pair style are inconsistent. :dd
{Pair lubricate only available for 3d} :dt
Self-explanatory. :dd
{Pair lubricate requires atom attributes torque, shape} :dt
Use a different atom style. :dd
@ -2887,11 +3068,6 @@ not be invoked by the pair_write command. :dd
You are attempting to use rRESPA options with a pair style that
does not support them. :dd
{Pair style dpd requires atom style dpd} :dt
Must use atom_style dpd or atom_style hybrid with dpd as a sub-style
in order to use this pair style. :dd
{Pair style granular with history requires atoms have IDs} :dt
Atoms in the simulation do not have IDs, so history effects
@ -2953,6 +3129,10 @@ The atom style defined does not have these attributes. :dd
This is because the computation of constraint forces within a water
molecule adds forces to atoms owned by other processors. :dd
{Pair style lj/gromacs/coul/gromacs requires atom attribute q} :dt
An atom_style with this attribute is needed. :dd
{Pair table cutoffs must all be equal to use with KSpace} :dt
When using pair style table with a long-range KSpace solver, the
@ -3017,6 +3197,11 @@ exist. :dd
The compute ID needed to compute pressure for the fix does not
exist. :dd
{Press ID for fix press/berendsen does not exist} :dt
The compute ID needed to compute pressure for the fix does not
exist. :dd
{Press ID for thermo does not exist} :dt
The compute ID needed to compute pressure for thermodynamics does not
@ -3224,6 +3409,10 @@ Self-explanatory. :dd
Self-explanatory. :dd
{Temp ID for fix bond/swap does not exist} :dt
Self-explanatory. :dd
{Temp ID for fix nph does not exist} :dt
The compute ID needed to compute temperature for the fix does not
@ -3239,6 +3428,14 @@ exist. :dd
The compute ID needed to compute temperature for the fix does not
exist. :dd
{Temp ID for fix press/berendsen does not exist} :dt
Self-explanatory. :dd
{Temp ID for fix temp/berendsen does not exist} :dt
Self-explanatory. :dd
{Temp ID for fix temp/rescale does not exist} :dt
The compute ID needed to compute temperature for the fix does not
@ -3249,6 +3446,10 @@ exist. :dd
The temper command cannot be used before a read_data, read_restart, or
create_box command. :dd
{Temperature for fix nvt/sllod does not have a bias} :dt
The specified compute must compute temperature with a bias. :dd
{Temperature region ID does not exist} :dt
The region ID specified in the temperature command does not exist. :dd
@ -3262,7 +3463,7 @@ explicitly deleted by a uncompute command. :dd
The fix ID specified by the temper command does not exist. :dd
{Tempering fix is not valid} :dt
{Tempering temperature fix is not valid} :dt
The fix specified by the temper command is not one that controls
temperature (nvt or langevin). :dd
@ -3311,16 +3512,6 @@ Index into vector is out of bounds. :dd
Calculating a thermo keyword before the first run is not allowed
because various quantities may not yet be initialized. :dd
{Thermo style does not use drot} :dt
Cannot use thermo_modify to set this parameter since the thermo_style
is not computing this quantity. :dd
{Thermo style does not use grot} :dt
Cannot use thermo_modify to set this parameter since the thermo_style
is not computing this quantity. :dd
{Thermo style does not use press} :dt
Cannot use thermo_modify to set this parameter since the thermo_style
@ -3519,7 +3710,7 @@ provided by "remap v" as a fix deform option. :dd
Self-explanatory. :dd
{Variable name for compute sum does not exist} :dt
{Variable name for compute reduce does not exist} :dt
Self-explanatory. :dd
@ -3626,6 +3817,11 @@ itself operates on. This is probably not what you want to do. :dd
Conformation of the 4 listed improper atoms is extreme; you may want
to check your simulation geometry. :dd
{Kspace_modify slab param < 2.0 may cause unphysical behavior} :dt
The kspace_modify slab parameter should be larger to insure periodic
grids padded with empty space do not overlap. :dd
{Less insertions than requested} :dt
Less atom insertions occurred on this timestep due to the fix insert
@ -3676,6 +3872,12 @@ The bodies defined by fix poems are not connected by joints. POEMS
will integrate the body motion, but it would be more efficient to use
fix rigid. :dd
{One or more atoms are time integrated more than once} :dt
This is probably an error since you typically do not want to
advance the positions or velocities of an atom more than once
per timestep. :dd
{One or more respa levels compute no forces} :dt
This is computationally inefficient. :dd
@ -3783,11 +3985,6 @@ The determinant of the quadratic equation being solved for a single
cluster specified by the fix shake command is numerically suspect. LAMMPS
will set it to 0.0 and continue. :dd
{Slab parameter < 2.0 may cause unphysical behavior} :dt
The kspace_modify slab parameter should be larger to insure periodic
grids padded with empty space do not overlap. :dd
{System is not charge neutral, net charge = %g} :dt
The total charge on all atoms on the system is not 0.0, which