diff --git a/doc/Section_errors.html b/doc/Section_errors.html index c46f91879b..6fd3ff346f 100644 --- a/doc/Section_errors.html +++ b/doc/Section_errors.html @@ -267,6 +267,14 @@ definitions.
Cannot attempt to open a 2nd input script, when the original file is still being processed. +
Arccos of invalid value in variable formula + +
Argument of arccos() must be between -1 and 1. + +
Arcsin of invalid value in variable formula + +
Argument of arcsin() must be between -1 and 1. +
Atom IDs must be consecutive for dump dcd
Self-explanatory. @@ -279,6 +287,10 @@ still being processed.
Self-explanatory. +
Atom IDs must be consecutive for velocity create loop all + +
Self-explanatory. +
Atom count is inconsistent, cannot write restart file
Sum of atoms across processors does not equal initial total count. @@ -332,14 +344,27 @@ be computed.
The 3d grid of processors defined by the processors command does not match the number of processors LAMMPS is being run on. +
Bad kspace_modify slab parameter + +
Kspace_modify value for the slab/volume keyword must be >= 2.0. +
Bad principal moments
Fix rigid did not compute the principal moments of inertia of a rigid group of atoms correctly. -
Bad slab parameter +
Bias compute does not calculate a velocity bias -
Kspace_modify value for the slab/volume keyword must be >= 2.0. +
The specified compute must compute a bias for temperature. + +
Bias compute does not calculate temperature + +
The specified compute must compute temperature. + +
Bias compute group does not match compute group + +
The specified compute must operate on the same group as the parent +compute.
Bitmapped lookup tables require int/float be same size @@ -450,10 +475,6 @@ or create_box command.
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. -
Can only wiggle zcylinder wall in z dim - -
The Self-explanatory. -
Cannot (yet) use PPPM with triclinic box
This feature is not yet supported. @@ -749,10 +770,6 @@ setting in order to use a middle setting.
The kspace style pppm cannot be used in 2d simulations. You can use 2d PPPM in a 3d simulation; see the kspace_modify command. -
Cannot use both region, partial options in fix temp/rescale - -
Self-explanatory. -
Cannot use delete_atoms unless atoms have IDs
Your atoms do not have IDs, so the delete_atoms command cannot be @@ -777,10 +794,9 @@ an atom map to be created.
The trate style alters the current strain. -
Cannot use fix langevin without per-type mass defined +
Cannot use fix enforce2d with 3d simulation -
Some atom styles use a per-atom mass which is incompatible with fix -langevin. +
Self-explanatory.
Cannot use fix nph on a non-periodic dimension @@ -819,10 +835,30 @@ together.
This feature is not yet supported. +
Cannot use fix press/berendsen and fix deform on same dimension + +
Self-explanatory. + +
Cannot use fix press/berendsen on a non-periodic dimension + +
Self-explanatory. + +
Cannot use fix press/berendsen with triclinic box + +
Self-explanatory. + +
Cannot use fix press/berendsen without per-type mass defined + +
Self-explanatory. +
Cannot use fix shake with non-molecular system
Your choice of atom style does not have bonds. +
Cannot use fix temp/berendsen without per-type mass defined + +
Self-explanatory. +
Cannot use kspace solver on system with no charge
No atoms in system have a non-zero charge. @@ -863,15 +899,14 @@ create_box command has been used.
Atoms in the simulation to do not have IDs, so this style of velocity creation cannot be performed. -
Cannot use velocity create loop all with non-contiguous atom IDs - -
Atoms in the simulation to do not have consecutive IDs, so this style -of velocity creation cannot be performed. -
Cannot use wall in periodic dimension
Self-explanatory. +
Cannot wiggle and shear fix wall/gran + +
Cannot specify both options at the same time. +
Cannot zero momentum of 0 atoms
The collection of atoms for which momentum is being computed has no @@ -886,7 +921,11 @@ atoms.
Cannot change orthogonal box to orthogonal or a triclinic box to triclinic. -
Compute ID for compute sum does not exist +
Communicate group != atom_modify first group + +
Self-explanatory. + +
Compute ID for compute reduce does not exist
Self-explanatory. @@ -911,6 +950,38 @@ triclinic.
Cannot compute coordination at distances longer than the pair cutoff, since those atoms are not in the neighbor list. +
Compute erotate/asphere requires atom attribute shape + +
An atom style that specifies atom shape is needed. + +
Compute erotate/asphere requires atom attributes angmom, quat + +
An atom style is needed that has these attributes. + +
Compute erotate/sphere requires atom attribute omega + +
An atom style is needed that has this attribute. + +
Compute erotate/sphere requires atom attribute shape + +
An atom style that specifies atom shape is needed. + +
Compute erotate/sphere requires atom attributes radius, rmass + +
An atom style is needed that has these attributes. + +
Compute erotate/sphere requires spherical particle shapes + +
Self-explanatory. + +
Compute group/group group ID does not exist + +
Self-explanatory. + +
Compute group/group requires pair style be defined + +
Self-explanatory. +
Compute in variable formula before initial run
Calculating this compute before the first run is not allowed because @@ -931,50 +1002,54 @@ computed on all atoms.
The compute ID assigned to a pressure computation must compute temperature. -
Compute rotate/dipole requires atom attributes dipole, omega +
Compute reduce compute does not calculate a per-atom scalar -
The atom style defined does not have these attributes. +
Self-explanatory. -
Compute sum compute does not calculate a per-atom scalar +
Compute reduce compute does not calculate a per-atom vector -
A compute accessed by compute sum must produce per-atom values. +
Self-explanatory. -
Compute sum compute does not calculate a per-atom vector +
Compute reduce compute does not calculate per-atom values -
A compute accessed by compute sum must produce per-atom values. +
Self-explanatory. -
Compute sum compute does not calculate per-atom values +
Compute reduce fix does not calculate a per-atom scalar -
A compute accessed by compute sum must produce per-atom values. +
Self-explanatory. -
Compute sum fix does not calculate a per-atom scalar +
Compute reduce fix does not calculate a per-atom vector -
A fix accessed by compute sum must produce per-atom values. +
Self-explanatory. -
Compute sum fix does not calculate a per-atom vector +
Compute reduce fix does not calculate per-atom values -
A fix accessed by compute sum must produce per-atom values. +
Self-explanatory. -
Compute sum fix does not calculate per-atom values +
Compute reduce variable is not atom-style variable -
A fix accessed by compute sum must produce per-atom values. - -
Compute sum variable is not atom-style variable - -
A variable accessed by compute sum must produce per-atom values. +
Self-explanatory.
Compute temp/asphere requires atom attributes quat, angmom
The atom style defined does not have these attributes. -
Compute temp/dipole requires atom attributes omega, shape +
Compute temp/sphere requires atom attribute omega -
The atom style defined does not have these attributes. +
An atom style is needed that has this attributes. + +
Compute temp/sphere requires spherical particle shapes + +
Self-explanatory.
Compute vector in variable formula is too small
The index to the vector is out of bounds. +
Computed temperature for fix temp/berendsen cannot be 0.0 + +
Self-explanatory. +
Could not create 3d FFT plan
The FFT setup in pppm failed. @@ -983,6 +1058,14 @@ temperature.
The FFT setup in pppm failed. +
Could not find atom_modify first group ID + +
Self-explanatory. + +
Could not find compute ID for temperature bias + +
Self-explanatory. +
Could not find compute ID to delete
Self-explanatory. @@ -1036,10 +1119,6 @@ does not exist.
A group ID used in the dump command does not exist. -
Could not find dump_modify ID - -
Self-explanatory. -
Could not find fix ID to delete
Self-explanatory. @@ -1102,16 +1181,6 @@ quantity does not exist.
Fix ID specified in thermo_style command does not exist. -
Could not find thermo_modify drot ID - -
The compute ID needed by thermo style custom to compute rotational -energy of dipolar atoms does not exist. - -
Could not find thermo_modify grot ID - -
The compute ID needed by thermo style custom to compute rotational -energy of granular atoms does not exist. -
Could not find thermo_modify press ID
The compute ID needed by thermo style custom to compute pressure does @@ -1140,6 +1209,10 @@ does not exist.
If using a Kspace solver, all Coulomb cutoffs of long pair styles must be the same. +
Cound not find dump_modify ID + +
Self-explanatory. +
Create_atoms command before simulation box is defined
The create_atoms command cannot be used before a read_data, @@ -1407,7 +1480,7 @@ smaller simulation or on more processors.
Self-explanatory. -
Fix ID for compute sum does not exist +
Fix ID for compute reduce does not exist
Self-explanatory. @@ -1539,6 +1612,18 @@ per-atom quantity) can be used with fix ave/time.
A variable used by fix ave/time must generate a global value. +
Fix bond/swap cannot use dihedral or improper styles + +
These styles cannot be defined when using this fix. + +
Fix bond/swap requires pair and bond styles + +
Self-explanatory. + +
Fix bond/swap requires special_bonds = 0,1,1 + +
Self-explanatory. +
Fix command before simulation box is defined
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.
The time window for temperature relaxation must be > 0 -
Fix langevin region ID does not exist - -
Self-explanatory. -
Fix momentum group has no atoms
Self-explanatory. @@ -1620,10 +1701,50 @@ requesting the values on a non-allowed timestep.
The time window for temperature or pressure relaxation must be > 0 +
Fix npt/sphere requires atom attribute shape + +
An atom style that specifies atom shape is needed. + +
Fix npt/sphere requires spherical particle shapes + +
Self-explanatory. + +
Fix nve/sphere requires atom attribute mu + +
An atom style with this attribute is needed. + +
Fix nve/sphere requires atom attribute shape + +
An atom style with this attribute is needed. + +
Fix nve/sphere requires atom attributes omega, torque + +
An atom style with these attributes is needed. + +
Fix nve/sphere requires atom attributes radius, rmass + +
An atom style with these attributes is needed. + +
Fix nve/sphere requires spherical particle shapes + +
Self-explanatory. +
Fix nvt period must be > 0.0
The time window for temperature relaxation must be > 0 +
Fix nvt/sphere requires atom attribute shape + +
An atom style with this attribute is needed. + +
Fix nvt/sphere requires atom attributes omega, torque + +
An atom style with these attributes is needed. + +
Fix nvt/sphere requires spherical particle shapes + +
Self-explanatory. +
Fix orient/fcc file open failed
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
The atom style defined does not have these attributes. +
Fix press/berendsen period must be > 0.0 + +
Self-explanatory. +
Fix rdf requires a pair style be defined
Cannot use the rdf fix unless a pair style with a cutoff has been @@ -1661,7 +1786,11 @@ defined.
Cannot use fix shake while doing an energy minimization since it turns off bonds that should contribute to the energy. -
Fix temp/rescale region ID does not exist +
Fix temp/berendsen period must be > 0.0 + +
Self-explanatory. + +
Fix thermal/conductivity swap value must be positive
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. -
Fix used in compute sum not computed at compatible time +
Fix used in compute reduce not computed at compatible time
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.
Index into vector is out of bounds. +
Fix viscosity swap value must be positive + +
Self-explanatory. + +
Fix viscosity vtarget value must be positive + +
Self-explanatory. +
Fix wall/gran is incompatible with Pair style
Must use a granular pair style to define the parameters needed for @@ -2150,7 +2287,7 @@ or cause multiple files to be written.
Filenames used with the dump xyz style cannot be binary or cause files to be written by each processor. -
Invalid dump_modify threshold operator +
Invalid dump_modify threshhold operator
Operator keyword used for threshold specification in not recognized. @@ -2162,10 +2299,29 @@ to be written by each processor.
Cannot use style xy, yz, or xz for a 2d simulation. +
Invalid fix nph command pressure settings + +
Pressure settings for different components must be the same if +the components are coupled. +
Invalid fix npt command for a 2d simulation
Cannot use style xy, yz, or xz for a 2d simulation. +
Invalid fix npt command pressure settings + +
Pressure settings for different components must be the same if +the components are coupled. + +
Invalid fix press/berendsen command for a 2d simulation + +
Can only use xyz or aniso styles in 2d. + +
Invalid fix press/berendsen command pressure settings + +
Pressure settings for different components must be the same if +the components are coupled. +
Invalid fix style used in compute displace/atom command
Only a fix of style coord/original can be used with this compute. @@ -2190,6 +2346,10 @@ to be written by each processor.
Nevery must be > 0. +
Invalid group ID in communicate command + +
Self-explanatory. +
Invalid group ID in neigh_modify command
A group ID used in the neigh_modify command does not exist. @@ -2298,6 +2458,10 @@ integer.
Self-explanatory. +
Invalid shear direction for fix wall/gran + +
Self-explanatory. +
Invalid style in pair_write command
Self-explanatory. Check the input script. @@ -2350,6 +2514,10 @@ too small or too large.
Variable styles equal and world cannot be used in a next command. +
Invalid wiggle direction for fix wall/gran + +
Self-explanatory. +
Invoked pair single on pair style none
A command (e.g. a dump) attempted to invoke the single() function on a @@ -2616,6 +2784,10 @@ be oriented along the z dimension.
TIP4P potentials assume angles in water are constrained by a fix shake command. +
Must use atom style with molecule IDs with fix efield + +
Self-explanatory. +
Must use charged atom style with fix efield
The atom style being used does not allow atoms to have assigned @@ -2650,6 +2822,10 @@ when using bond style quartic.
The header of the data file indicated that bonds or angles or dihedrals or impropers would be included, but they were not present. +
Neigh_modify include group != atom_modify first group + +
Self-explanatory. +
Neighbor delay must be 0 or multiple of every setting
The delay and every parameters set via the neigh_modify command are @@ -2777,6 +2953,10 @@ rRESPA cutoffs.
Two atoms are further apart than the pairwise table allows. +
Pair dpd requires ghost atoms store velocity + +
An atom style that stores this, like atom_style dpd, must be used. +
Pair gayberne epsilon a,b,c coeffs are not all set
Each atom type involved in pair_style gayberne must @@ -2790,6 +2970,11 @@ have these 3 coefficients set at least once.
The atom style defined does not have these attributes. +
Pair granular requires ghost atoms store velocity + +
An atom style that stores this, like atom_style granular, must be +used. +
Pair hybrid sub-style is not used
No pair_coeff command used a sub-style specified in the pair_style @@ -2804,10 +2989,6 @@ rRESPA cutoffs.
The specified cutoffs for the pair style are inconsistent. -
Pair lubricate only available for 3d - -
Self-explanatory. -
Pair lubricate requires atom attributes torque, shape
Use a different atom style. @@ -2890,11 +3071,6 @@ not be invoked by the pair_write command.
You are attempting to use rRESPA options with a pair style that does not support them. -
Pair style dpd requires atom style dpd - -
Must use atom_style dpd or atom_style hybrid with dpd as a sub-style -in order to use this pair style. -
Pair style granular with history requires atoms have IDs
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.
This is because the computation of constraint forces within a water molecule adds forces to atoms owned by other processors. +
Pair style lj/gromacs/coul/gromacs requires atom attribute q + +
An atom_style with this attribute is needed. +
Pair table cutoffs must all be equal to use with KSpace
When using pair style table with a long-range KSpace solver, the @@ -3020,6 +3200,11 @@ exist.
The compute ID needed to compute pressure for the fix does not exist. +
Press ID for fix press/berendsen does not exist + +
The compute ID needed to compute pressure for the fix does not +exist. +
Press ID for thermo does not exist
The compute ID needed to compute pressure for thermodynamics does not @@ -3227,6 +3412,10 @@ fix group.
Self-explanatory. +
Temp ID for fix bond/swap does not exist + +
Self-explanatory. +
Temp ID for fix nph does not exist
The compute ID needed to compute temperature for the fix does not @@ -3242,6 +3431,14 @@ exist.
The compute ID needed to compute temperature for the fix does not exist. +
Temp ID for fix press/berendsen does not exist + +
Self-explanatory. + +
Temp ID for fix temp/berendsen does not exist + +
Self-explanatory. +
Temp ID for fix temp/rescale does not exist
The compute ID needed to compute temperature for the fix does not @@ -3252,6 +3449,10 @@ exist.
The temper command cannot be used before a read_data, read_restart, or create_box command. +
Temperature for fix nvt/sllod does not have a bias + +
The specified compute must compute temperature with a bias. +
Temperature region ID does not exist
The region ID specified in the temperature command does not exist. @@ -3265,7 +3466,7 @@ explicitly deleted by a uncompute command.
The fix ID specified by the temper command does not exist. -
Tempering fix is not valid +
Tempering temperature fix is not valid
The fix specified by the temper command is not one that controls temperature (nvt or langevin). @@ -3314,16 +3515,6 @@ thermodynamics.
Calculating a thermo keyword before the first run is not allowed because various quantities may not yet be initialized. -
Thermo style does not use drot - -
Cannot use thermo_modify to set this parameter since the thermo_style -is not computing this quantity. - -
Thermo style does not use grot - -
Cannot use thermo_modify to set this parameter since the thermo_style -is not computing this quantity. -
Thermo style does not use press
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.
Self-explanatory. -
Variable name for compute sum does not exist +
Variable name for compute reduce does not exist
Self-explanatory. @@ -3629,6 +3820,11 @@ itself operates on. This is probably not what you want to do.
Conformation of the 4 listed improper atoms is extreme; you may want to check your simulation geometry. +
Kspace_modify slab param < 2.0 may cause unphysical behavior + +
The kspace_modify slab parameter should be larger to insure periodic +grids padded with empty space do not overlap. +
Less insertions than requested
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. +
One or more atoms are time integrated more than once + +
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. +
One or more respa levels compute no forces
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. -
Slab parameter < 2.0 may cause unphysical behavior - -
The kspace_modify slab parameter should be larger to insure periodic -grids padded with empty space do not overlap. -
System is not charge neutral, net charge = %g
The total charge on all atoms on the system is not 0.0, which diff --git a/doc/Section_errors.txt b/doc/Section_errors.txt index 1cfe3ea8be..ced5a9f7c7 100644 --- a/doc/Section_errors.txt +++ b/doc/Section_errors.txt @@ -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