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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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@ -267,6 +267,14 @@ definitions.
<DD>Cannot attempt to open a 2nd input script, when the original file is <DD>Cannot attempt to open a 2nd input script, when the original file is
still being processed. 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> <DT><I>Atom IDs must be consecutive for dump dcd</I>
<DD>Self-explanatory. <DD>Self-explanatory.
@ -279,6 +287,10 @@ still being processed.
<DD>Self-explanatory. <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> <DT><I>Atom count is inconsistent, cannot write restart file</I>
<DD>Sum of atoms across processors does not equal initial total count. <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 <DD>The 3d grid of processors defined by the processors command does not
match the number of processors LAMMPS is being run on. 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> <DT><I>Bad principal moments</I>
<DD>Fix rigid did not compute the principal moments of inertia of a rigid <DD>Fix rigid did not compute the principal moments of inertia of a rigid
group of atoms correctly. 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> <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 <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. 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> <DT><I>Cannot (yet) use PPPM with triclinic box</I>
<DD>This feature is not yet supported. <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 <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. 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> <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 <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. <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 <DD>Self-explanatory.
langevin.
<DT><I>Cannot use fix nph on a non-periodic dimension</I> <DT><I>Cannot use fix nph on a non-periodic dimension</I>
@ -819,10 +835,30 @@ together.
<DD>This feature is not yet supported. <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> <DT><I>Cannot use fix shake with non-molecular system</I>
<DD>Your choice of atom style does not have bonds. <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> <DT><I>Cannot use kspace solver on system with no charge</I>
<DD>No atoms in system have a non-zero charge. <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 <DD>Atoms in the simulation to do not have IDs, so this style
of velocity creation cannot be performed. 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> <DT><I>Cannot use wall in periodic dimension</I>
<DD>Self-explanatory. <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> <DT><I>Cannot zero momentum of 0 atoms</I>
<DD>The collection of atoms for which momentum is being computed has no <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 <DD>Cannot change orthogonal box to orthogonal or a triclinic box to
triclinic. 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. <DD>Self-explanatory.
@ -911,6 +950,38 @@ triclinic.
<DD>Cannot compute coordination at distances longer than the pair cutoff, <DD>Cannot compute coordination at distances longer than the pair cutoff,
since those atoms are not in the neighbor list. 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> <DT><I>Compute in variable formula before initial run</I>
<DD>Calculating this compute before the first run is not allowed because <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 <DD>The compute ID assigned to a pressure computation must compute
temperature. 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. <DD>Self-explanatory.
<DT><I>Compute sum variable is not atom-style variable</I>
<DD>A variable accessed by compute sum must produce per-atom values.
<DT><I>Compute temp/asphere requires atom attributes quat, angmom</I> <DT><I>Compute temp/asphere requires atom attributes quat, angmom</I>
<DD>The atom style defined does not have these attributes. <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> <DT><I>Compute vector in variable formula is too small</I>
<DD>The index to the vector is out of bounds. <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> <DT><I>Could not create 3d FFT plan</I>
<DD>The FFT setup in pppm failed. <DD>The FFT setup in pppm failed.
@ -983,6 +1058,14 @@ temperature.
<DD>The FFT setup in pppm failed. <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> <DT><I>Could not find compute ID to delete</I>
<DD>Self-explanatory. <DD>Self-explanatory.
@ -1036,10 +1119,6 @@ does not exist.
<DD>A group ID used in the dump command 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> <DT><I>Could not find fix ID to delete</I>
<DD>Self-explanatory. <DD>Self-explanatory.
@ -1102,16 +1181,6 @@ quantity does not exist.
<DD>Fix ID specified in thermo_style command 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> <DT><I>Could not find thermo_modify press ID</I>
<DD>The compute ID needed by thermo style custom to compute pressure does <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 <DD>If using a Kspace solver, all Coulomb cutoffs of long pair styles must
be the same. 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> <DT><I>Create_atoms command before simulation box is defined</I>
<DD>The create_atoms command cannot be used before a read_data, <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. <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. <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. <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> <DT><I>Fix command before simulation box is defined</I>
<DD>The fix command cannot be used before a read_data, read_restart, or <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 <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> <DT><I>Fix momentum group has no atoms</I>
<DD>Self-explanatory. <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 <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> <DT><I>Fix nvt period must be > 0.0</I>
<DD>The time window for temperature relaxation must be > 0 <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> <DT><I>Fix orient/fcc file open failed</I>
<DD>The fix orient/fcc command could not open a specified file. <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. <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> <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 <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 <DD>Cannot use fix shake while doing an energy minimization since
it turns off bonds that should contribute to the energy. 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. <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 integration fixes (nve, nvt, npt). See the fix tmd documentation for
details. 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 <DD>Fixes generate their values on specific timesteps. Compute sum is
requesting a value on a non-allowed timestep. 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. <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> <DT><I>Fix wall/gran is incompatible with Pair style</I>
<DD>Must use a granular pair style to define the parameters needed for <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 <DD>Filenames used with the dump xyz style cannot be binary or cause files
to be written by each processor. 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. <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. <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> <DT><I>Invalid fix npt command for a 2d simulation</I>
<DD>Cannot use style xy, yz, or xz for a 2d simulation. <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> <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. <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. <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> <DT><I>Invalid group ID in neigh_modify command</I>
<DD>A group ID used in the neigh_modify command does not exist. <DD>A group ID used in the neigh_modify command does not exist.
@ -2298,6 +2458,10 @@ integer.
<DD>Self-explanatory. <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> <DT><I>Invalid style in pair_write command</I>
<DD>Self-explanatory. Check the input script. <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 <DD>Variable styles <I>equal</I> and <I>world</I> cannot be used in a next
command. command.
<DT><I>Invalid wiggle direction for fix wall/gran</I>
<DD>Self-explanatory.
<DT><I>Invoked pair single on pair style none</I> <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 <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 <DD>TIP4P potentials assume angles in water are constrained by a fix shake
command. 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> <DT><I>Must use charged atom style with fix efield</I>
<DD>The atom style being used does not allow atoms to have assigned <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 <DD>The header of the data file indicated that bonds or angles or
dihedrals or impropers would be included, but they were not present. 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> <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 <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. <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> <DT><I>Pair gayberne epsilon a,b,c coeffs are not all set</I>
<DD>Each atom type involved in pair_style gayberne must <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. <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> <DT><I>Pair hybrid sub-style is not used</I>
<DD>No pair_coeff command used a sub-style specified in the pair_style <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. <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> <DT><I>Pair lubricate requires atom attributes torque, shape</I>
<DD>Use a different atom style. <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 <DD>You are attempting to use rRESPA options with a pair style that
does not support them. 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> <DT><I>Pair style granular with history requires atoms have IDs</I>
<DD>Atoms in the simulation do not have IDs, so history effects <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 <DD>This is because the computation of constraint forces within a water
molecule adds forces to atoms owned by other processors. 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> <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 <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 <DD>The compute ID needed to compute pressure for the fix does not
exist. 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> <DT><I>Press ID for thermo does not exist</I>
<DD>The compute ID needed to compute pressure for thermodynamics does not <DD>The compute ID needed to compute pressure for thermodynamics does not
@ -3227,6 +3412,10 @@ fix group.
<DD>Self-explanatory. <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> <DT><I>Temp ID for fix nph does not exist</I>
<DD>The compute ID needed to compute temperature for the fix does not <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 <DD>The compute ID needed to compute temperature for the fix does not
exist. 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> <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 <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 <DD>The temper command cannot be used before a read_data, read_restart, or
create_box command. 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> <DT><I>Temperature region ID does not exist</I>
<DD>The region ID specified in the temperature command does not exist. <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. <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 <DD>The fix specified by the temper command is not one that controls
temperature (nvt or langevin). temperature (nvt or langevin).
@ -3314,16 +3515,6 @@ thermodynamics.
<DD>Calculating a thermo keyword before the first run is not allowed <DD>Calculating a thermo keyword before the first run is not allowed
because various quantities may not yet be initialized. 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> <DT><I>Thermo style does not use press</I>
<DD>Cannot use thermo_modify to set this parameter since the thermo_style <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. <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. <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 <DD>Conformation of the 4 listed improper atoms is extreme; you may want
to check your simulation geometry. 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> <DT><I>Less insertions than requested</I>
<DD>Less atom insertions occurred on this timestep due to the fix insert <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 will integrate the body motion, but it would be more efficient to use
fix rigid. 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> <DT><I>One or more respa levels compute no forces</I>
<DD>This is computationally inefficient. <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 cluster specified by the fix shake command is numerically suspect. LAMMPS
will set it to 0.0 and continue. 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> <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 <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 Cannot attempt to open a 2nd input script, when the original file is
still being processed. :dd 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 {Atom IDs must be consecutive for dump dcd} :dt
Self-explanatory. :dd Self-explanatory. :dd
@ -276,6 +284,10 @@ Self-explanatory. :dd
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 {Atom count is inconsistent, cannot write restart file} :dt
Sum of atoms across processors does not equal initial total count. 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 The 3d grid of processors defined by the processors command does not
match the number of processors LAMMPS is being run on. :dd 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 {Bad principal moments} :dt
Fix rigid did not compute the principal moments of inertia of a rigid Fix rigid did not compute the principal moments of inertia of a rigid
group of atoms correctly. :dd 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 {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 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 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 {Cannot (yet) use PPPM with triclinic box} :dt
This feature is not yet supported. :dd 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 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 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 {Cannot use delete_atoms unless atoms have IDs} :dt
Your atoms do not have IDs, so the delete_atoms command cannot be 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 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 Self-explanatory. :dd
langevin. :dd
{Cannot use fix nph on a non-periodic dimension} :dt {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 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 {Cannot use fix shake with non-molecular system} :dt
Your choice of atom style does not have bonds. :dd 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 {Cannot use kspace solver on system with no charge} :dt
No atoms in system have a non-zero charge. :dd 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 Atoms in the simulation to do not have IDs, so this style
of velocity creation cannot be performed. :dd 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 {Cannot use wall in periodic dimension} :dt
Self-explanatory. :dd 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 {Cannot zero momentum of 0 atoms} :dt
The collection of atoms for which momentum is being computed has no 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 Cannot change orthogonal box to orthogonal or a triclinic box to
triclinic. :dd 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 Self-explanatory. :dd
@ -908,6 +947,38 @@ Self-explanatory. :dd
Cannot compute coordination at distances longer than the pair cutoff, Cannot compute coordination at distances longer than the pair cutoff,
since those atoms are not in the neighbor list. :dd 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 {Compute in variable formula before initial run} :dt
Calculating this compute before the first run is not allowed because 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 The compute ID assigned to a pressure computation must compute
temperature. :dd 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 Self-explanatory. :dd
{Compute sum variable is not atom-style variable} :dt
A variable accessed by compute sum must produce per-atom values. :dd
{Compute temp/asphere requires atom attributes quat, angmom} :dt {Compute temp/asphere requires atom attributes quat, angmom} :dt
The atom style defined does not have these attributes. :dd 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 {Compute vector in variable formula is too small} :dt
The index to the vector is out of bounds. :dd 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 {Could not create 3d FFT plan} :dt
The FFT setup in pppm failed. :dd 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 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 {Could not find compute ID to delete} :dt
Self-explanatory. :dd Self-explanatory. :dd
@ -1033,10 +1116,6 @@ Self-explanatory. :dd
A group ID used in the dump command does not exist. :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 {Could not find fix ID to delete} :dt
Self-explanatory. :dd Self-explanatory. :dd
@ -1099,16 +1178,6 @@ Self-explanatory. :dd
Fix ID specified in thermo_style command does not exist. :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 {Could not find thermo_modify press ID} :dt
The compute ID needed by thermo style custom to compute pressure does 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 If using a Kspace solver, all Coulomb cutoffs of long pair styles must
be the same. :dd be the same. :dd
{Cound not find dump_modify ID} :dt
Self-explanatory. :dd
{Create_atoms command before simulation box is defined} :dt {Create_atoms command before simulation box is defined} :dt
The create_atoms command cannot be used before a read_data, 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 Self-explanatory. :dd
{Fix ID for compute sum does not exist} :dt {Fix ID for compute reduce does not exist} :dt
Self-explanatory. :dd 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 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 {Fix command before simulation box is defined} :dt
The fix command cannot be used before a read_data, read_restart, or 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 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 {Fix momentum group has no atoms} :dt
Self-explanatory. :dd 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 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 {Fix nvt period must be > 0.0} :dt
The time window for temperature relaxation must be > 0 :dd 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 {Fix orient/fcc file open failed} :dt
The fix orient/fcc command could not open a specified file. :dd 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 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 {Fix rdf requires a pair style be defined} :dt
Cannot use the rdf fix unless a pair style with a cutoff has been 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 Cannot use fix shake while doing an energy minimization since
it turns off bonds that should contribute to the energy. :dd 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 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 integration fixes (nve, nvt, npt). See the fix tmd documentation for
details. :dd 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 Fixes generate their values on specific timesteps. Compute sum is
requesting a value on a non-allowed timestep. :dd 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 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 {Fix wall/gran is incompatible with Pair style} :dt
Must use a granular pair style to define the parameters needed for 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 Filenames used with the dump xyz style cannot be binary or cause files
to be written by each processor. :dd 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 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 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 {Invalid fix npt command for a 2d simulation} :dt
Cannot use style xy, yz, or xz for a 2d simulation. :dd 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 {Invalid fix style used in compute displace/atom command} :dt
Only a fix of style coord/original can be used with this compute. :dd 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 Nevery must be > 0. :dd
{Invalid group ID in communicate command} :dt
Self-explanatory. :dd
{Invalid group ID in neigh_modify command} :dt {Invalid group ID in neigh_modify command} :dt
A group ID used in the neigh_modify command does not exist. :dd A group ID used in the neigh_modify command does not exist. :dd
@ -2295,6 +2455,10 @@ Self-explanatory. :dd
Self-explanatory. :dd Self-explanatory. :dd
{Invalid shear direction for fix wall/gran} :dt
Self-explanatory. :dd
{Invalid style in pair_write command} :dt {Invalid style in pair_write command} :dt
Self-explanatory. Check the input script. :dd 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 Variable styles {equal} and {world} cannot be used in a next
command. :dd command. :dd
{Invalid wiggle direction for fix wall/gran} :dt
Self-explanatory. :dd
{Invoked pair single on pair style none} :dt {Invoked pair single on pair style none} :dt
A command (e.g. a dump) attempted to invoke the single() function on a 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 TIP4P potentials assume angles in water are constrained by a fix shake
command. :dd 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 {Must use charged atom style with fix efield} :dt
The atom style being used does not allow atoms to have assigned 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 The header of the data file indicated that bonds or angles or
dihedrals or impropers would be included, but they were not present. :dd 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 {Neighbor delay must be 0 or multiple of every setting} :dt
The delay and every parameters set via the neigh_modify command are 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 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 {Pair gayberne epsilon a,b,c coeffs are not all set} :dt
Each atom type involved in pair_style gayberne must 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 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 {Pair hybrid sub-style is not used} :dt
No pair_coeff command used a sub-style specified in the pair_style 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 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 {Pair lubricate requires atom attributes torque, shape} :dt
Use a different atom style. :dd 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 You are attempting to use rRESPA options with a pair style that
does not support them. :dd 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 {Pair style granular with history requires atoms have IDs} :dt
Atoms in the simulation do not have IDs, so history effects 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 This is because the computation of constraint forces within a water
molecule adds forces to atoms owned by other processors. :dd 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 {Pair table cutoffs must all be equal to use with KSpace} :dt
When using pair style table with a long-range KSpace solver, the 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 The compute ID needed to compute pressure for the fix does not
exist. :dd 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 {Press ID for thermo does not exist} :dt
The compute ID needed to compute pressure for thermodynamics does not The compute ID needed to compute pressure for thermodynamics does not
@ -3224,6 +3409,10 @@ Self-explanatory. :dd
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 {Temp ID for fix nph does not exist} :dt
The compute ID needed to compute temperature for the fix does not 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 The compute ID needed to compute temperature for the fix does not
exist. :dd 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 {Temp ID for fix temp/rescale does not exist} :dt
The compute ID needed to compute temperature for the fix does not 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 The temper command cannot be used before a read_data, read_restart, or
create_box command. :dd 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 {Temperature region ID does not exist} :dt
The region ID specified in the temperature command does not exist. :dd 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 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 The fix specified by the temper command is not one that controls
temperature (nvt or langevin). :dd 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 Calculating a thermo keyword before the first run is not allowed
because various quantities may not yet be initialized. :dd 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 {Thermo style does not use press} :dt
Cannot use thermo_modify to set this parameter since the thermo_style 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 Self-explanatory. :dd
{Variable name for compute sum does not exist} :dt {Variable name for compute reduce does not exist} :dt
Self-explanatory. :dd 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 Conformation of the 4 listed improper atoms is extreme; you may want
to check your simulation geometry. :dd 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 insertions than requested} :dt
Less atom insertions occurred on this timestep due to the fix insert 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 will integrate the body motion, but it would be more efficient to use
fix rigid. :dd 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 {One or more respa levels compute no forces} :dt
This is computationally inefficient. :dd 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 cluster specified by the fix shake command is numerically suspect. LAMMPS
will set it to 0.0 and continue. :dd 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 {System is not charge neutral, net charge = %g} :dt
The total charge on all atoms on the system is not 0.0, which The total charge on all atoms on the system is not 0.0, which