13.3. Error messages

This is an alphabetic list of the ERROR messages LAMMPS prints out and the reason why. If the explanation here is not sufficient, the documentation for the offending command may help. Error messages also list the source file and line number where the error was generated. For example, a message like this:

ERROR: Illegal velocity command (velocity.cpp:78)


means that line #78 in the file src/velocity.cpp generated the error. Looking in the source code may help you figure out what went wrong.

Note that error messages from user-contributed packages are not listed here. If such an error occurs and is not self-explanatory, you’ll need to look in the source code or contact the author of the package.

Doc page with WARNING messages

1-3 bond count is inconsistent

An inconsistency was detected when computing the number of 1-3 neighbors for each atom. This likely means something is wrong with the bond topologies you have defined.

1-4 bond count is inconsistent

An inconsistency was detected when computing the number of 1-4 neighbors for each atom. This likely means something is wrong with the bond topologies you have defined.

Accelerator sharing is not currently supported on system

Multiple MPI processes cannot share the accelerator on your system. For NVIDIA GPUs, see the nvidia-smi command to change this setting.

All angle coeffs are not set

All angle coefficients must be set in the data file or by the angle_coeff command before running a simulation.

All atom IDs = 0 but atom_modify id = yes

Self-explanatory.

All atoms of a swapped type must have same charge.

Self-explanatory.

All atoms of a swapped type must have the same charge.

Self-explanatory.

All bond coeffs are not set

All bond coefficients must be set in the data file or by the bond_coeff command before running a simulation.

All dihedral coeffs are not set

All dihedral coefficients must be set in the data file or by the dihedral_coeff command before running a simulation.

All improper coeffs are not set

All improper coefficients must be set in the data file or by the improper_coeff command before running a simulation.

All masses are not set

For atom styles that define masses for each atom type, all masses must be set in the data file or by the mass command before running a simulation. They must also be set before using the velocity command.

All mol IDs should be set for fix gcmc group atoms

The molecule flag is on, yet not all molecule ids in the fix group have been set to non-zero positive values by the user. This is an error since all atoms in the fix gcmc group are eligible for deletion, rotation, and translation and therefore must have valid molecule ids.

All pair coeffs are not set

All pair coefficients must be set in the data file or by the pair_coeff command before running a simulation.

All read_dump x,y,z fields must be specified for scaled, triclinic coords

For triclinic boxes and scaled coordinates you must specify all 3 of the x,y,z fields, else LAMMPS cannot reconstruct the unscaled coordinates.

All universe/uloop variables must have same # of values

Self-explanatory.

All variables in next command must be same style

Self-explanatory.

Angle atom missing in delete_bonds

The delete_bonds command cannot find one or more atoms in a particular angle on a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid angle.

Angle atom missing in set command

The set command cannot find one or more atoms in a particular angle on a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid angle.

Angle atoms %d %d %d missing on proc %d at step %ld

One or more of 3 atoms needed to compute a particular angle are missing on this processor. Typically this is because the pairwise cutoff is set too short or the angle has blown apart and an atom is too far away.

Angle atoms missing on proc %d at step %ld

One or more of 3 atoms needed to compute a particular angle are missing on this processor. Typically this is because the pairwise cutoff is set too short or the angle has blown apart and an atom is too far away.

Angle coeff for hybrid has invalid style

Angle style hybrid uses another angle style as one of its coefficients. The angle style used in the angle_coeff command or read from a restart file is not recognized.

Angle coeffs are not set

No angle coefficients have been assigned in the data file or via the angle_coeff command.

Angle extent > half of periodic box length

This error was detected by the neigh_modify check yes setting. It is an error because the angle atoms are so far apart it is ambiguous how it should be defined.

Angle potential must be defined for SHAKE

When shaking angles, an angle_style potential must be used.

Angle style hybrid cannot have hybrid as an argument

Self-explanatory.

Angle style hybrid cannot have none as an argument

Self-explanatory.

Angle style hybrid cannot use same angle style twice

Self-explanatory.

Angle table must range from 0 to 180 degrees

Self-explanatory.

Angle table parameters did not set N

List of angle table parameters must include N setting.

Angle_coeff command before angle_style is defined

Coefficients cannot be set in the data file or via the angle_coeff command until an angle_style has been assigned.

Angle_coeff command before simulation box is defined

The angle_coeff command cannot be used before a read_data, read_restart, or create_box command.

Angle_coeff command when no angles allowed

The chosen atom style does not allow for angles to be defined.

Angle_style command when no angles allowed

The chosen atom style does not allow for angles to be defined.

Angles assigned incorrectly

Angles read in from the data file were not assigned correctly to atoms. This means there is something invalid about the topology definitions.

Angles defined but no angle types

The data file header lists angles but no angle types.

Append boundary must be shrink/minimum

The boundary style of the face where atoms are added must be of type m (shrink/minimum).

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.

Assigning body parameters to non-body atom

Self-explanatory.

Assigning ellipsoid parameters to non-ellipsoid atom

Self-explanatory.

Assigning line parameters to non-line atom

Self-explanatory.

Assigning quat to non-body atom

Self-explanatory.

Assigning tri parameters to non-tri atom

Self-explanatory.

At least one atom of each swapped type must be present to define charges.

Self-explanatory.

Atom IDs must be consecutive for velocity create loop all

Self-explanatory.

Atom IDs must be used for molecular systems

Atom IDs are used to identify and find partner atoms in bonds.

Atom count changed in fix neb

This is not allowed in a NEB calculation.

Atom count is inconsistent, cannot write data file

The sum of atoms across processors does not equal the global number of atoms. Probably some atoms have been lost.

Atom count is inconsistent, cannot write restart file

Sum of atoms across processors does not equal initial total count. This is probably because you have lost some atoms.

Atom in too many rigid bodies - boost MAXBODY

Fix poems has a parameter MAXBODY (in fix_poems.cpp) which determines the maximum number of rigid bodies a single atom can belong to (i.e. a multibody joint). The bodies you have defined exceed this limit.

Atom sort did not operate correctly

This is an internal LAMMPS error. Please report it to the developers.

Atom style hybrid cannot have hybrid as an argument

Self-explanatory.

Atom style hybrid cannot use same atom style twice

Self-explanatory.

Atom style template molecule must have atom types

The defined molecule(s) does not specify atom types.

Atom style was redefined after using fix property/atom

This is not allowed.

Atom type must be zero in fix gcmc mol command

Self-explanatory.

Atom vector in equal-style variable formula

Atom vectors generate one value per atom which is not allowed in an equal-style variable.

Atom-style variable in equal-style variable formula

Atom-style variables generate one value per atom which is not allowed in an equal-style variable.

Atom_modify id command after simulation box is defined

The atom_modify id command cannot be used after a read_data, read_restart, or create_box command.

Atom_modify map command after simulation box is defined

The atom_modify map command cannot be used after a read_data, read_restart, or create_box command.

Atom_modify sort and first options cannot be used together

Self-explanatory.

Atom_style command after simulation box is defined

The atom_style command cannot be used after a read_data, read_restart, or create_box command.

Atom_style line can only be used in 2d simulations

Self-explanatory.

Atom_style tri can only be used in 3d simulations

Self-explanatory.

Atomfile variable could not read values

Check the file assigned to the variable.

Atomfile variable in equal-style variable formula

Self-explanatory.

Atomfile-style variable in equal-style variable formula

Self-explanatory.

Attempt to pop empty stack in fix box/relax

Internal LAMMPS error. Please report it to the developers.

Attempt to push beyond stack limit in fix box/relax

Internal LAMMPS error. Please report it to the developers.

Attempting to rescale a 0.0 temperature

Cannot rescale a temperature that is already 0.0.

Two atoms in a FENE bond have become so far apart that the bond cannot be computed.

Bad TIP4P angle type for PPPM/TIP4P

Specified angle type is not valid.

Bad TIP4P angle type for PPPMDisp/TIP4P

Specified angle type is not valid.

Bad TIP4P bond type for PPPM/TIP4P

Specified bond type is not valid.

Bad TIP4P bond type for PPPMDisp/TIP4P

Specified bond type is not valid.

Bad fix ID in fix append/atoms command

The value of the fix_id for keyword spatial must start with ‘f_’.

The 3d grid of processors defined by the processors command does not match the number of processors LAMMPS is being run on.

Kspace_modify values for the kmax/ewald keyword must be integers > 0

Kspace_modify value for the slab/volume keyword must be >= 2.0.

This error should not occur unless the matrix is badly formed.

Fix rigid did not compute the principal moments of inertia of a rigid group of atoms correctly.

This is an internal error. It should normally not occur.

This is an internal error. It should normally not occur.

Bad real space Coulombic cutoff in fix tune/kspace

Fix tune/kspace tried to find the optimal real space Coulombic cutoff using the Newton-Rhaphson method, but found a non-positive or NaN cutoff

Balance command before simulation box is defined

The balance command cannot be used before a read_data, read_restart, or create_box command.

This should not occur. It means two or more cutting plane locations are on top of each other or out of order. Report the problem to the developers.

Balance rcb cannot be used with comm_style brick

Comm_style tiled must be used instead.

Balance shift string is invalid

The string can only contain the characters “x”, “y”, or “z”.

Bias compute does not calculate a velocity bias

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.

Big particle in fix srd cannot be point particle

Big particles must be extended spheroids or ellipsoids.

Bigint setting in lmptype.h is invalid

Size of bigint is less than size of tagint.

Bigint setting in lmptype.h is not compatible

Format of bigint stored in restart file is not consistent with LAMMPS version you are running. See the settings in src/lmptype.h

Bitmapped lookup tables require int/float be same size

Cannot use pair tables on this machine, because of word sizes. Use the pair_modify command with table 0 instead.

Bitmapped table in file does not match requested table

Setting for bitmapped table in pair_coeff command must match table in file exactly.

Bitmapped table is incorrect length in table file

Number of table entries is not a correct power of 2.

Bond and angle potentials must be defined for TIP4P

Cannot use TIP4P pair potential unless bond and angle potentials are defined.

Bond atom missing in box size check

The 2nd atoms needed to compute a particular bond is missing on this processor. Typically this is because the pairwise cutoff is set too short or the bond has blown apart and an atom is too far away.

Bond atom missing in delete_bonds

The delete_bonds command cannot find one or more atoms in a particular bond on a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid bond.

Bond atom missing in image check

The 2nd atom in a particular bond is missing on this processor. Typically this is because the pairwise cutoff is set too short or the bond has blown apart and an atom is too far away.

Bond atom missing in set command

The set command cannot find one or more atoms in a particular bond on a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid bond.

Bond atoms %d %d missing on proc %d at step %ld

The 2nd atom needed to compute a particular bond is missing on this processor. Typically this is because the pairwise cutoff is set too short or the bond has blown apart and an atom is too far away.

Bond atoms missing on proc %d at step %ld

The 2nd atom needed to compute a particular bond is missing on this processor. Typically this is because the pairwise cutoff is set too short or the bond has blown apart and an atom is too far away.

Bond coeff for hybrid has invalid style

Bond style hybrid uses another bond style as one of its coefficients. The bond style used in the bond_coeff command or read from a restart file is not recognized.

Bond coeffs are not set

No bond coefficients have been assigned in the data file or via the bond_coeff command.

Bond extent > half of periodic box length

This error was detected by the neigh_modify check yes setting. It is an error because the bond atoms are so far apart it is ambiguous how it should be defined.

Bond potential must be defined for SHAKE

Cannot use fix shake unless bond potential is defined.

Bond style hybrid cannot have hybrid as an argument

Self-explanatory.

Bond style hybrid cannot have none as an argument

Self-explanatory.

Bond style hybrid cannot use same bond style twice

Self-explanatory.

Bond style quartic cannot be used with 3,4-body interactions

No angle, dihedral, or improper styles can be defined when using bond style quartic.

Bond style quartic cannot be used with atom style template

This bond style can change the bond topology which is not allowed with this atom style.

Bond style quartic requires special_bonds = 1,1,1

This is a restriction of the current bond quartic implementation.

Bond table parameters did not set N

List of bond table parameters must include N setting.

Bond table values are not increasing

The values in the tabulated file must be monotonically increasing.

BondAngle coeff for hybrid angle has invalid format

No “ba” field should appear in data file entry.

BondBond coeff for hybrid angle has invalid format

No “bb” field should appear in data file entry.

Bond_coeff command before bond_style is defined

Coefficients cannot be set in the data file or via the bond_coeff command until an bond_style has been assigned.

Bond_coeff command before simulation box is defined

The bond_coeff command cannot be used before a read_data, read_restart, or create_box command.

Bond_coeff command when no bonds allowed

The chosen atom style does not allow for bonds to be defined.

Bond_style command when no bonds allowed

The chosen atom style does not allow for bonds to be defined.

Bonds assigned incorrectly

Bonds read in from the data file were not assigned correctly to atoms. This means there is something invalid about the topology definitions.

Bonds defined but no bond types

The data file header lists bonds but no bond types.

Bond/react: Cannot use fix bond/react with non-molecular systems

Only systems with bonds that can be changed can be used. Atom_style template does not qualify.

Bond/react: Rmax cutoff is longer than pairwise cutoff

This is not allowed because bond creation is done using the pairwise neighbor list.

Bond/react: Molecule template ID for fix bond/react does not exist

A valid molecule template must have been created with the molecule command.

Bond/react: Reaction templates must contain the same number of atoms

There should be a one-to-one correspondence between atoms in the pre-reacted and post-reacted templates, as specified by the map file.

Bond/react: Unknown section in map file

Please ensure reaction map files are properly formatted.

Bond/react: Atom affected by reaction too close to template edge

This means an atom which changes type or connectivity during the reaction is too close to an ‘edge’ atom defined in the superimpose file. This could cause incorrect assignment of bonds, angle, etc. Generally, this means you must include more atoms in your templates, such that there are at least two atoms between each atom involved in the reaction and an edge atom.

Bond/react: Fix bond/react needs ghost atoms from farther away

This is because a processor needs to superimpose the entire unreacted molecule template onto simulation atoms it knows about. The comm_modify cutoff command can be used to extend the communication range.

Bond/react: A deleted atom cannot remain bonded to an atom that is not deleted

Self-explanatory.

Bond/react special bond generation overflow

The number of special bonds per-atom created by a reaction exceeds the system setting. See the read_data or create_box command for how to specify this value.

Bond/react topology/atom exceed system topology/atom

The number of bonds, angles etc per-atom created by a reaction exceeds the system setting. See the read_data or create_box command for how to specify this value.

Both restart files must use % or neither

Self-explanatory.

Both restart files must use MPI-IO or neither

Self-explanatory.

Both sides of boundary must be periodic

Cannot specify a boundary as periodic only on the lo or hi side. Must be periodic on both sides.

Boundary command after simulation box is defined

The boundary command cannot be used after a read_data, read_restart, or create_box command.

Box bounds are invalid

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.

Box command after simulation box is defined

The box command cannot be used after a read_data, read_restart, or create_box command.

CPU neighbor lists must be used for ellipsoid/sphere mix.

When using Gay-Berne or RE-squared pair styles with both ellipsoidal and spherical particles, the neighbor list must be built on the CPU

Can not specify Pxy/Pxz/Pyz in fix box/relax with non-triclinic box

Only triclinic boxes can be used with off-diagonal pressure components. See the region prism command for details.

Can not specify Pxy/Pxz/Pyz in fix nvt/npt/nph with non-triclinic box

Only triclinic boxes can be used with off-diagonal pressure components. See the region prism command for details.

Can only use -plog with multiple partitions

Self-explanatory. See doc page discussion of command-line switches.

Can only use -pscreen with multiple partitions

Self-explanatory. See doc page discussion of command-line switches.

Can only use Kokkos supported regions with Kokkos package

Self-explanatory.

Can only use NEB with 1-processor replicas

This is current restriction for NEB as implemented in LAMMPS.

Can only use TAD with 1-processor replicas for NEB

This is current restriction for NEB as implemented in LAMMPS.

Cannot (yet) do analytic differentiation with pppm/gpu

This is a current restriction of this command.

Cannot (yet) request ghost atoms with Kokkos half neighbor list

This feature is not yet supported.

Cannot (yet) use ‘electron’ units with dipoles

This feature is not yet supported.

Cannot (yet) use Ewald with triclinic box and slab correction

This feature is not yet supported.

Cannot (yet) use K-space slab correction with compute group/group for triclinic systems

This option is not yet supported.

Cannot (yet) use MSM with 2d simulation

This feature is not yet supported.

Cannot (yet) use PPPM with triclinic box and TIP4P

This feature is not yet supported.

Cannot (yet) use PPPM with triclinic box and kspace_modify diff ad

This feature is not yet supported.

Cannot (yet) use PPPM with triclinic box and slab correction

This feature is not yet supported.

Cannot (yet) use kspace slab correction with long-range dipoles and non-neutral systems or per-atom energy

This feature is not yet supported.

Cannot (yet) use kspace_modify diff ad with compute group/group

This option is not yet supported.

Cannot (yet) use kspace_style pppm/stagger with triclinic systems

This feature is not yet supported.

Cannot (yet) use molecular templates with Kokkos

Self-explanatory.

Cannot (yet) use respa with Kokkos

Self-explanatory.

Cannot (yet) use rigid bodies with fix deform and Kokkos

Self-explanatory.

Cannot (yet) use rigid bodies with fix nh and Kokkos

Self-explanatory.

Cannot (yet) use single precision with MSM (remove -DFFT_SINGLE from Makefile and re-compile)

Single precision cannot be used with MSM.

Cannot add atoms to fix move variable

Atoms can not be added afterwards to this fix option.

Cannot append atoms to a triclinic box

The simulation box must be defined with edges aligned with the Cartesian axes.

Cannot balance in z dimension for 2d simulation

Self-explanatory.

Cannot change box ortho/triclinic with certain fixes defined

This is because those fixes store the shape of the box. You need to use unfix to discard the fix, change the box, then redefine a new fix.

Cannot change box ortho/triclinic with dumps defined

This is because some dumps store the shape of the box. You need to use undump to discard the dump, change the box, then redefine a new dump.

Cannot change box tilt factors for orthogonal box

Cannot use tilt factors unless the simulation box is non-orthogonal.

Cannot change box to orthogonal when tilt is non-zero

Self-explanatory.

Cannot change box z boundary to non-periodic for a 2d simulation

Self-explanatory.

Cannot change dump_modify every for dump dcd

The frequency of writing dump dcd snapshots cannot be changed.

Cannot change dump_modify every for dump xtc

The frequency of writing dump xtc snapshots cannot be changed.

Cannot change timestep once fix srd is setup

This is because various SRD properties depend on the timestep size.

Cannot change timestep with fix pour

This is because fix pour pre-computes the time delay for particles to fall out of the insertion volume due to gravity.

Cannot change to comm_style brick from tiled layout

Self-explanatory.

Cannot change_box after reading restart file with per-atom info

This is because the restart file info cannot be migrated with the atoms. You can get around this by performing a 0-timestep run which will assign the restart file info to actual atoms.

Cannot change_box in xz or yz for 2d simulation

Self-explanatory.

Cannot change_box in z dimension for 2d simulation

Self-explanatory.

Cannot clear group all

This operation is not allowed.

Cannot close restart file - MPI error: %s

This error was generated by MPI when reading/writing an MPI-IO restart file.

Cannot compute initial g_ewald_disp

LAMMPS failed to compute an initial guess for the PPPM_disp g_ewald_6 factor that partitions the computation between real space and k-space for Dispersion interactions.

Cannot create an atom map unless atoms have IDs

The simulation requires a mapping from global atom IDs to local atoms, but the atoms that have been defined have no IDs.

Cannot create atoms with undefined lattice

Must use the lattice command before using the create_atoms command.

Cannot create/grow a vector/array of pointers for %s

LAMMPS code is making an illegal call to the templated memory allocaters, to create a vector or array of pointers.

Cannot create_atoms after reading restart file with per-atom info

The per-atom info was stored to be used when by a fix that you may re-define. If you add atoms before re-defining the fix, then there will not be a correct amount of per-atom info.

Cannot create_box after simulation box is defined

A simulation box can only be defined once.

Cannot currently use pair reax with pair hybrid

This is not yet supported.

Cannot currently use pppm/gpu with fix balance.

Self-explanatory.

Cannot delete group all

Self-explanatory.

Cannot delete group currently used by a compute

Self-explanatory.

Cannot delete group currently used by a dump

Self-explanatory.

Cannot delete group currently used by a fix

Self-explanatory.

Cannot delete group currently used by atom_modify first

Self-explanatory.

Cannot delete_atoms bond yes for non-molecular systems

Self-explanatory.

Cannot displace_atoms after reading restart file with per-atom info

This is because the restart file info cannot be migrated with the atoms. You can get around this by performing a 0-timestep run which will assign the restart file info to actual atoms.

Cannot do GCMC on atoms in atom_modify first group

This is a restriction due to the way atoms are organized in a list to enable the atom_modify first command.

Cannot do atom/swap on atoms in atom_modify first group

This is a restriction due to the way atoms are organized in a list to enable the atom_modify first command.

Cannot dump sort on atom IDs with no atom IDs defined

Self-explanatory.

Cannot dump sort when multiple dump files are written

In this mode, each processor dumps its atoms to a file, so no sorting is allowed.

Cannot embed Python when also extending Python with LAMMPS

When running LAMMPS via Python through the LAMMPS library interface you cannot also user the input script python command.

Cannot evaporate atoms in atom_modify first group

This is a restriction due to the way atoms are organized in a list to enable the atom_modify first command.

Cannot find create_bonds group ID

Self-explanatory.

Cannot find delete_bonds group ID

Group ID used in the delete_bonds command does not exist.

Cannot find specified group ID for core particles

Self-explanatory.

Cannot find specified group ID for shell particles

Self-explanatory.

Cannot have both pair_modify shift and tail set to yes

Cannot intersect groups using a dynamic group

This operation is not allowed.

Cannot mix molecular and molecule template atom styles

Self-explanatory.

Cannot open -reorder file

Self-explanatory.

Cannot open ADP potential file %s

The specified ADP potential file cannot be opened. Check that the path and name are correct.

Cannot open AIREBO potential file %s

The specified AIREBO potential file cannot be opened. Check that the path and name are correct.

Cannot open BOP potential file %s

The specified BOP potential file cannot be opened. Check that the path and name are correct.

Cannot open COMB potential file %s

The specified COMB potential file cannot be opened. Check that the path and name are correct.

Cannot open COMB3 lib.comb3 file

The COMB3 library file cannot be opened. Check that the path and name are correct.

Cannot open COMB3 potential file %s

The specified COMB3 potential file cannot be opened. Check that the path and name are correct.

Cannot open EAM potential file %s

The specified EAM potential file cannot be opened. Check that the path and name are correct.

Cannot open EIM potential file %s

The specified EIM potential file cannot be opened. Check that the path and name are correct.

Cannot open LCBOP potential file %s

The specified LCBOP potential file cannot be opened. Check that the path and name are correct.

Cannot open MEAM potential file %s

The specified MEAM potential file cannot be opened. Check that the path and name are correct.

Cannot open SNAP coefficient file %s

The specified SNAP coefficient file cannot be opened. Check that the path and name are correct.

Cannot open SNAP parameter file %s

The specified SNAP parameter file cannot be opened. Check that the path and name are correct.

Cannot open Stillinger-Weber potential file %s

The specified SW potential file cannot be opened. Check that the path and name are correct.

Cannot open Tersoff potential file %s

The specified potential file cannot be opened. Check that the path and name are correct.

Cannot open Vashishta potential file %s

The specified Vashishta potential file cannot be opened. Check that the path and name are correct.

Cannot open balance output file

Self-explanatory.

Cannot open coul/streitz potential file %s

The specified coul/streitz potential file cannot be opened. Check that the path and name are correct.

Cannot open custom file

Self-explanatory.

Cannot open data file %s

The specified file cannot be opened. Check that the path and name are correct.

Cannot open dir to search for restart file

Using a “*” in the name of the restart file will open the current directory to search for matching file names.

Cannot open dump file

Self-explanatory.

Cannot open dump file %s

The output file for the dump command cannot be opened. Check that the path and name are correct.

Cannot open file %s

The specified file cannot be opened. Check that the path and name are correct. If the file is a compressed file, also check that the gzip executable can be found and run.

Cannot open file variable file %s

The specified file cannot be opened. Check that the path and name are correct.

Cannot open fix ave/chunk file %s

The specified file cannot be opened. Check that the path and name are correct.

Cannot open fix ave/correlate file %s

The specified file cannot be opened. Check that the path and name are correct.

Cannot open fix ave/histo file %s

The specified file cannot be opened. Check that the path and name are correct.

Cannot open fix ave/time file %s

The specified file cannot be opened. Check that the path and name are correct.

Cannot open fix balance output file

Self-explanatory.

Cannot open fix poems file %s

The specified file cannot be opened. Check that the path and name are correct.

Cannot open fix print file %s

The output file generated by the fix print command cannot be opened

Cannot open fix qeq parameter file %s

The specified file cannot be opened. Check that the path and name are correct.

Cannot open fix qeq/comb file %s

The output file for the fix qeq/combs command cannot be opened. Check that the path and name are correct.

Cannot open fix reax/bonds file %s

The output file for the fix reax/bonds command cannot be opened. Check that the path and name are correct.

Cannot open fix rigid infile %s

The specified file cannot be opened. Check that the path and name are correct.

Cannot open fix rigid restart file %s

The specified file cannot be opened. Check that the path and name are correct.

Cannot open fix rigid/small infile %s

The specified file cannot be opened. Check that the path and name are correct.

Cannot open fix tmd file %s

The output file for the fix tmd command cannot be opened. Check that the path and name are correct.

Cannot open fix ttm file %s

The output file for the fix ttm command cannot be opened. Check that the path and name are correct.

Cannot open gzipped file

LAMMPS was compiled without support for reading and writing gzipped files through a pipeline to the gzip program with -DLAMMPS_GZIP.

Cannot open input script %s

Self-explanatory.

Cannot open log.cite file

This file is created when you use some LAMMPS features, to indicate what paper you should cite on behalf of those who implemented the feature. Check that you have write privileges into the directory you are running in.

Cannot open log.lammps for writing

The default LAMMPS log file cannot be opened. Check that the directory you are running in allows for files to be created.

Cannot open logfile

The LAMMPS log file named in a command-line argument cannot be opened. Check that the path and name are correct.

Cannot open logfile %s

The LAMMPS log file specified in the input script cannot be opened. Check that the path and name are correct.

Cannot open molecule file %s

The specified file cannot be opened. Check that the path and name are correct.

Cannot open nb3b/harmonic potential file %s

The specified potential file cannot be opened. Check that the path and name are correct.

Cannot open pair_write file

The specified output file for pair energies and forces cannot be opened. Check that the path and name are correct.

Cannot open polymorphic potential file %s

The specified polymorphic potential file cannot be opened. Check that the path and name are correct.

Cannot open print file %s

Self-explanatory.

Cannot open processors output file

Self-explanatory.

Cannot open restart file %s

Self-explanatory.

Cannot open restart file for reading - MPI error: %s

This error was generated by MPI when reading/writing an MPI-IO restart file.

Cannot open restart file for writing - MPI error: %s

This error was generated by MPI when reading/writing an MPI-IO restart file.

Cannot open screen file

The screen file specified as a command-line argument cannot be opened. Check that the directory you are running in allows for files to be created.

Cannot open temporary file for world counter.

Self-explanatory.

Cannot open universe log file

For a multi-partition run, the master log file cannot be opened. Check that the directory you are running in allows for files to be created.

Cannot open universe screen file

For a multi-partition run, the master screen file cannot be opened. Check that the directory you are running in allows for files to be created.

Cannot read from restart file - MPI error: %s

This error was generated by MPI when reading/writing an MPI-IO restart file.

Self-explanatory.

Cannot read_restart after simulation box is defined

Cannot redefine variable as a different style

An equal-style variable can be re-defined but only if it was originally an equal-style variable.

Cannot replicate 2d simulation in z dimension

The replicate command cannot replicate a 2d simulation in the z dimension.

Cannot replicate with fixes that store atom quantities

Either fixes are defined that create and store atom-based vectors or a restart file was read which included atom-based vectors for fixes. The replicate command cannot duplicate that information for new atoms. You should use the replicate command before fixes are applied to the system.

Cannot reset timestep with a dynamic region defined

Dynamic regions (see the region command) have a time dependence. Thus you cannot change the timestep when one or more of these are defined.

Cannot reset timestep with a time-dependent fix defined

You cannot reset the timestep when a fix that keeps track of elapsed time is in place.

Cannot run 2d simulation with non-periodic Z dimension

Use the boundary command to make the z dimension periodic in order to run a 2d simulation.

Cannot set bond topology types for atom style template

The bond, angle, etc types cannot be changed for this atom style since they are static settings in the molecule template files.

Cannot set both respa pair and inner/middle/outer

In the rRESPA integrator, you must compute pairwise potentials either all together (pair), or in pieces (inner/middle/outer). You can’t do both.

Cannot set cutoff/multi before simulation box is defined

Self-explanatory.

Cannot set dpd/theta for this atom style

Self-explanatory.

Cannot set dump_modify flush for dump xtc

Self-explanatory.

Cannot set mass for this atom style

This atom style does not support mass settings for each atom type. Instead they are defined on a per-atom basis in the data file.

Cannot set meso/cv for this atom style

Self-explanatory.

Cannot set meso/e for this atom style

Self-explanatory.

Cannot set meso/rho for this atom style

Self-explanatory.

Cannot set non-zero image flag for non-periodic dimension

Self-explanatory.

Cannot set non-zero z velocity for 2d simulation

Self-explanatory.

Cannot set quaternion for atom that has none

Self-explanatory.

Cannot set quaternion with xy components for 2d system

Self-explanatory.

Cannot set respa hybrid and any of pair/inner/middle/outer

In the rRESPA integrator, you must compute pairwise potentials either all together (pair), with different cutoff regions (inner/middle/outer), or per hybrid sub-style (hybrid). You cannot mix those.

Cannot set respa middle without inner/outer

In the rRESPA integrator, you must define both a inner and outer setting in order to use a middle setting.

Cannot set restart file size - MPI error: %s

This error was generated by MPI when reading/writing an MPI-IO restart file.

Cannot set smd/contact/radius for this atom style

Self-explanatory.

Cannot set smd/mass/density for this atom style

Self-explanatory.

Cannot set temperature for fix rigid/nph

The temp keyword cannot be specified.

Cannot set theta for atom that is not a line

Self-explanatory.

Cannot set this attribute for this atom style

The attribute being set does not exist for the defined atom style.

Cannot set variable z velocity for 2d simulation

Self-explanatory.

Cannot skew triclinic box in z for 2d simulation

Self-explanatory.

Cannot subtract groups using a dynamic group

This operation is not allowed.

Cannot union groups using a dynamic group

This operation is not allowed.

Cannot use -kokkos on without KOKKOS installed

Self-explanatory.

Cannot use -reorder after -partition

Self-explanatory. See doc page discussion of command-line switches.

Cannot use Ewald with 2d simulation

The kspace style ewald cannot be used in 2d simulations. You can use 2d Ewald in a 3d simulation; see the kspace_modify command.

Cannot use Ewald/disp solver on system with no charge, dipole, or LJ particles

No atoms in system have a non-zero charge or dipole, or are LJ particles. Change charges/dipoles or change options of the kspace solver/pair style.

Cannot use EwaldDisp with 2d simulation

This is a current restriction of this command.

Cannot use Kokkos pair style with rRESPA inner/middle

Self-explanatory.

Cannot use NEB unless atom map exists

Use the atom_modify command to create an atom map.

Cannot use NEB with a single replica

Self-explanatory.

Cannot use NEB with atom_modify sort enabled

This is current restriction for NEB implemented in LAMMPS.

Cannot use PPPM with 2d simulation

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 PPPMDisp with 2d simulation

The kspace style pppm/disp cannot be used in 2d simulations. You can use 2d pppm/disp in a 3d simulation; see the kspace_modify command.

Cannot use PRD with a changing box

The current box dimensions are not copied between replicas

Cannot use PRD with a time-dependent fix defined

PRD alters the timestep in ways that will mess up these fixes.

Cannot use PRD with a time-dependent region defined

PRD alters the timestep in ways that will mess up these regions.

Cannot use PRD with atom_modify sort enabled

This is a current restriction of PRD. You must turn off sorting, which is enabled by default, via the atom_modify command.

Cannot use PRD with multi-processor replicas unless atom map exists

Use the atom_modify command to create an atom map.

Cannot use TAD unless atom map exists for NEB

See atom_modify map command to set this.

Cannot use TAD with a single replica for NEB

NEB requires multiple replicas.

Cannot use TAD with atom_modify sort enabled for NEB

This is a current restriction of NEB.

Cannot use a damped dynamics min style with fix box/relax

This is a current restriction in LAMMPS. Use another minimizer style.

Cannot use a damped dynamics min style with per-atom DOF

This is a current restriction in LAMMPS. Use another minimizer style.

Cannot use append/atoms in periodic dimension

The boundary style of the face where atoms are added can not be of type p (periodic).

Cannot use atomfile-style variable unless atom map exists

Self-explanatory. See the atom_modify command to create a map.

Cannot use both com and bias with compute temp/chunk

Self-explanatory.

Cannot use chosen neighbor list style with buck/coul/cut/kk

Self-explanatory.

Cannot use chosen neighbor list style with buck/coul/long/kk

Self-explanatory.

Cannot use chosen neighbor list style with buck/kk

That style is not supported by Kokkos.

Cannot use chosen neighbor list style with coul/cut/kk

That style is not supported by Kokkos.

Cannot use chosen neighbor list style with coul/debye/kk

Self-explanatory.

Cannot use chosen neighbor list style with coul/dsf/kk

That style is not supported by Kokkos.

Cannot use chosen neighbor list style with coul/wolf/kk

That style is not supported by Kokkos.

Cannot use chosen neighbor list style with lj/charmm/coul/charmm/implicit/kk

Self-explanatory.

Cannot use chosen neighbor list style with lj/charmm/coul/charmm/kk

Self-explanatory.

Cannot use chosen neighbor list style with lj/charmm/coul/long/kk

Self-explanatory.

Cannot use chosen neighbor list style with lj/class2/coul/cut/kk

Self-explanatory.

Cannot use chosen neighbor list style with lj/class2/coul/long/kk

Self-explanatory.

Cannot use chosen neighbor list style with lj/class2/kk

Self-explanatory.

Cannot use chosen neighbor list style with lj/cut/coul/cut/kk

That style is not supported by Kokkos.

Cannot use chosen neighbor list style with lj/cut/coul/debye/kk

Self-explanatory.

Cannot use chosen neighbor list style with lj/cut/coul/long/kk

That style is not supported by Kokkos.

Cannot use chosen neighbor list style with lj/cut/kk

That style is not supported by Kokkos.

Cannot use chosen neighbor list style with lj/expand/kk

Self-explanatory.

Cannot use chosen neighbor list style with lj/gromacs/coul/gromacs/kk

Self-explanatory.

Cannot use chosen neighbor list style with lj/gromacs/kk

Self-explanatory.

Cannot use chosen neighbor list style with lj/sdk/kk

That style is not supported by Kokkos.

Cannot use chosen neighbor list style with pair eam/kk

That style is not supported by Kokkos.

Cannot use chosen neighbor list style with pair eam/kk/alloy

Self-explanatory.

Cannot use chosen neighbor list style with pair eam/kk/fs

Self-explanatory.

Cannot use chosen neighbor list style with pair sw/kk

Self-explanatory.

Cannot use chosen neighbor list style with tersoff/kk

Self-explanatory.

Cannot use chosen neighbor list style with tersoff/zbl/kk

Self-explanatory.

Cannot use compute chunk/atom bin z for 2d model

Self-explanatory.

Cannot use compute cluster/atom unless atoms have IDs

Atom IDs are used to identify clusters.

Cannot use create_atoms rotate unless single style

Self-explanatory.

Cannot use create_bonds unless atoms have IDs

This command requires a mapping from global atom IDs to local atoms, but the atoms that have been defined have no IDs.

Cannot use create_bonds with non-molecular system

Self-explanatory.

Cannot use cwiggle in variable formula between runs

This is a function of elapsed time.

Cannot use delete_atoms bond yes with atom_style template

This is because the bonds for that atom style are hardwired in the molecule template.

Cannot use delete_atoms unless atoms have IDs

Your atoms do not have IDs, so the delete_atoms command cannot be used.

Cannot use delete_bonds with non-molecular system

Your choice of atom style does not have bonds.

Cannot use dump_modify fileper without % in dump file name

Self-explanatory.

Cannot use dump_modify nfile without % in dump file name

Self-explanatory.

Cannot use dynamic group with fix adapt atom

This is not yet supported.

Cannot use fix TMD unless atom map exists

Using this fix requires the ability to lookup an atom index, which is provided by an atom map. An atom map does not exist (by default) for non-molecular problems. Using the atom_modify map command will force an atom map to be created.

Cannot use fix bond/break with non-molecular systems

Only systems with bonds that can be changed can be used. Atom_style template does not qualify.

Cannot use fix bond/create with non-molecular systems

Only systems with bonds that can be changed can be used. Atom_style template does not qualify.

Cannot use fix bond/swap with non-molecular systems

Only systems with bonds that can be changed can be used. Atom_style template does not qualify.

Cannot use fix box/relax on a 2nd non-periodic dimension

When specifying an off-diagonal pressure component, the 2nd of the two dimensions must be periodic. E.g. if the xy component is specified, then the y dimension must be periodic.

Cannot use fix box/relax on a non-periodic dimension

When specifying a diagonal pressure component, the dimension must be periodic.

Cannot use fix box/relax with both relaxation and scaling on a tilt factor

When specifying scaling on a tilt factor component, that component can not also be controlled by the barostat. E.g. if scalexy yes is specified and also keyword tri or xy, this is wrong.

Cannot use fix box/relax with tilt factor scaling on a 2nd non-periodic dimension

When specifying scaling on a tilt factor component, the 2nd of the two dimensions must be periodic. E.g. if the xy component is specified, then the y dimension must be periodic.

Cannot use fix deform on a shrink-wrapped boundary

The x, y, z options cannot be applied to shrink-wrapped dimensions.

Cannot use fix deform tilt on a shrink-wrapped 2nd dim

This is because the shrink-wrapping will change the value of the strain implied by the tilt factor.

Cannot use fix deform trate on a box with zero tilt

The trate style alters the current strain.

Cannot use fix deposit rigid and not molecule

Self-explanatory.

Cannot use fix deposit rigid and shake

These two attributes are conflicting.

Cannot use fix deposit shake and not molecule

Self-explanatory.

Cannot use fix enforce2d with 3d simulation

Self-explanatory.

Cannot use fix gcmc in a 2d simulation

Fix gcmc is set up to run in 3d only. No 2d simulations with fix gcmc are allowed.

Cannot use fix gcmc shake and not molecule

Self-explanatory.

Cannot use fix msst without per-type mass defined

Self-explanatory.

Cannot use fix npt and fix deform on same component of stress tensor

This would be changing the same box dimension twice.

Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension

When specifying an off-diagonal pressure component, the 2nd of the two dimensions must be periodic. E.g. if the xy component is specified, then the y dimension must be periodic.

Cannot use fix nvt/npt/nph on a non-periodic dimension

When specifying a diagonal pressure component, the dimension must be periodic.

Cannot use fix nvt/npt/nph with both xy dynamics and xy scaling

Self-explanatory.

Cannot use fix nvt/npt/nph with both xz dynamics and xz scaling

Self-explanatory.

Cannot use fix nvt/npt/nph with both yz dynamics and yz scaling

Self-explanatory.

Cannot use fix nvt/npt/nph with xy scaling when y is non-periodic dimension

The 2nd dimension in the barostatted tilt factor must be periodic.

Cannot use fix nvt/npt/nph with xz scaling when z is non-periodic dimension

The 2nd dimension in the barostatted tilt factor must be periodic.

Cannot use fix nvt/npt/nph with yz scaling when z is non-periodic dimension

The 2nd dimension in the barostatted tilt factor must be periodic.

Cannot use fix pour rigid and not molecule

Self-explanatory.

Cannot use fix pour rigid and shake

These two attributes are conflicting.

Cannot use fix pour shake and not molecule

Self-explanatory.

Cannot use fix pour with triclinic box

This option is not yet supported.

Cannot use fix press/berendsen and fix deform on same component of stress tensor

These commands both change the box size/shape, so you cannot use both together.

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 reax/bonds without pair_style reax

Self-explanatory.

Cannot use fix rigid npt/nph and fix deform on same component of stress tensor

This would be changing the same box dimension twice.

Cannot use fix rigid npt/nph on a non-periodic dimension

When specifying a diagonal pressure component, the dimension must be periodic.

Cannot use fix rigid/small npt/nph on a non-periodic dimension

When specifying a diagonal pressure component, the dimension must be periodic.

Cannot use fix shake with non-molecular system

Your choice of atom style does not have bonds.

Cannot use fix ttm with 2d simulation

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

Cannot use fix ttm with triclinic box

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

Cannot use fix tune/kspace without a kspace style

Self-explanatory.

Cannot use fix tune/kspace without a pair style

This fix (tune/kspace) can only be used when a pair style has been specified.

Cannot use fix wall in periodic dimension

Self-explanatory.

Cannot use fix wall zlo/zhi for a 2d simulation

Self-explanatory.

Cannot use fix wall/reflect in periodic dimension

Self-explanatory.

Cannot use fix wall/reflect zlo/zhi for a 2d simulation

Self-explanatory.

Cannot use fix wall/srd in periodic dimension

Self-explanatory.

Cannot use fix wall/srd more than once

Nor is their a need to since multiple walls can be specified in one command.

Cannot use fix wall/srd without fix srd

Self-explanatory.

Cannot use fix wall/srd zlo/zhi for a 2d simulation

Self-explanatory.

Cannot use fix_deposit unless atoms have IDs

Self-explanatory.

Cannot use fix_pour unless atoms have IDs

Self-explanatory.

Cannot use include command within an if command

Self-explanatory.

Cannot use lines with fix srd unless overlap is set

This is because line segments are connected to each other.

Cannot use multiple fix wall commands with pair brownian

Self-explanatory.

Cannot use multiple fix wall commands with pair lubricate

Self-explanatory.

Cannot use multiple fix wall commands with pair lubricate/poly

Self-explanatory.

Cannot use multiple fix wall commands with pair lubricateU

Self-explanatory.

Cannot use neigh_modify exclude with GPU neighbor builds

This is a current limitation of the GPU implementation in LAMMPS.

Cannot use neighbor bins - box size << cutoff

Too many neighbor bins will be created. This typically happens when the simulation box is very small in some dimension, compared to the neighbor cutoff. Use the “nsq” style instead of “bin” style.

Cannot use newton pair with beck/gpu pair style

Self-explanatory.

Cannot use newton pair with born/coul/long/gpu pair style

Self-explanatory.

Cannot use newton pair with born/coul/wolf/gpu pair style

Self-explanatory.

Cannot use newton pair with born/gpu pair style

Self-explanatory.

Cannot use newton pair with buck/coul/cut/gpu pair style

Self-explanatory.

Cannot use newton pair with buck/coul/long/gpu pair style

Self-explanatory.

Cannot use newton pair with buck/gpu pair style

Self-explanatory.

Cannot use newton pair with colloid/gpu pair style

Self-explanatory.

Cannot use newton pair with coul/cut/gpu pair style

Self-explanatory.

Cannot use newton pair with coul/debye/gpu pair style

Self-explanatory.

Cannot use newton pair with coul/dsf/gpu pair style

Self-explanatory.

Cannot use newton pair with coul/long/gpu pair style

Self-explanatory.

Cannot use newton pair with dipole/cut/gpu pair style

Self-explanatory.

Cannot use newton pair with dipole/sf/gpu pair style

Self-explanatory.

Cannot use newton pair with dpd/gpu pair style

Self-explanatory.

Cannot use newton pair with dpd/tstat/gpu pair style

Self-explanatory.

Cannot use newton pair with eam/alloy/gpu pair style

Self-explanatory.

Cannot use newton pair with eam/fs/gpu pair style

Self-explanatory.

Cannot use newton pair with eam/gpu pair style

Self-explanatory.

Cannot use newton pair with gauss/gpu pair style

Self-explanatory.

Cannot use newton pair with gayberne/gpu pair style

Self-explanatory.

Cannot use newton pair with lj/charmm/coul/long/gpu pair style

Self-explanatory.

Cannot use newton pair with lj/class2/coul/long/gpu pair style

Self-explanatory.

Cannot use newton pair with lj/class2/gpu pair style

Self-explanatory.

Cannot use newton pair with lj/cubic/gpu pair style

Self-explanatory.

Cannot use newton pair with lj/cut/coul/cut/gpu pair style

Self-explanatory.

Cannot use newton pair with lj/cut/coul/debye/gpu pair style

Self-explanatory.

Cannot use newton pair with lj/cut/coul/dsf/gpu pair style

Self-explanatory.

Cannot use newton pair with lj/cut/coul/long/gpu pair style

Self-explanatory.

Cannot use newton pair with lj/cut/coul/msm/gpu pair style

Self-explanatory.

Cannot use newton pair with lj/cut/gpu pair style

Self-explanatory.

Cannot use newton pair with lj/expand/gpu pair style

Self-explanatory.

Cannot use newton pair with lj/gromacs/gpu pair style

Self-explanatory.

Cannot use newton pair with lj/sdk/coul/long/gpu pair style

Self-explanatory.

Cannot use newton pair with lj/sdk/gpu pair style

Self-explanatory.

Cannot use newton pair with lj96/cut/gpu pair style

Self-explanatory.

Cannot use newton pair with mie/cut/gpu pair style

Self-explanatory.

Cannot use newton pair with morse/gpu pair style

Self-explanatory.

Cannot use newton pair with resquared/gpu pair style

Self-explanatory.

Cannot use newton pair with soft/gpu pair style

Self-explanatory.

Cannot use newton pair with table/gpu pair style

Self-explanatory.

Cannot use newton pair with yukawa/colloid/gpu pair style

Self-explanatory.

Cannot use newton pair with yukawa/gpu pair style

Self-explanatory.

Cannot use newton pair with zbl/gpu pair style

Self-explanatory.

Cannot use non-zero forces in an energy minimization

Fix setforce cannot be used in this manner. Use fix addforce instead.

Cannot use non-periodic boundares with fix ttm

This fix requires a fully periodic simulation box.

Cannot use non-periodic boundaries with Ewald

For kspace style ewald, all 3 dimensions must have periodic boundaries unless you use the kspace_modify command to define a 2d slab with a non-periodic z dimension.

Cannot use non-periodic boundaries with EwaldDisp

For kspace style ewald/disp, all 3 dimensions must have periodic boundaries unless you use the kspace_modify command to define a 2d slab with a non-periodic z dimension.

Cannot use non-periodic boundaries with PPPM

For kspace style pppm, all 3 dimensions must have periodic boundaries unless you use the kspace_modify command to define a 2d slab with a non-periodic z dimension.

Cannot use non-periodic boundaries with PPPMDisp

For kspace style pppm/disp, all 3 dimensions must have periodic boundaries unless you use the kspace_modify command to define a 2d slab with a non-periodic z dimension.

Cannot use order greater than 8 with pppm/gpu.

Self-explanatory.

Cannot use package gpu neigh yes with triclinic box

This is a current restriction in LAMMPS.

Cannot use pair tail corrections with 2d simulations

The correction factors are only currently defined for 3d systems.

Cannot use processors part command without using partitions

See the command-line -partition switch.

Cannot use ramp in variable formula between runs

This is because the ramp() function is time dependent.

Self-explanatory.

Self-explanatory.

Self-explanatory.

Self-explanatory.

Cannot use region INF or EDGE when box does not exist

Regions that extend to the box boundaries can only be used after the create_box command has been used.

Cannot use set atom with no atom IDs defined

Atom IDs are not defined, so they cannot be used to identify an atom.

Cannot use set mol with no molecule IDs defined

Self-explanatory.

Cannot use swiggle in variable formula between runs

This is a function of elapsed time.

Cannot use tris with fix srd unless overlap is set

This is because triangles are connected to each other.

Cannot use variable energy with constant efield in fix efield

LAMMPS computes the energy itself when the E-field is constant.

Cannot use variable energy with constant force in fix addforce

This is because for constant force, LAMMPS can compute the change in energy directly.

Cannot use variable every setting for dump dcd

The format of DCD dump files requires snapshots be output at a constant frequency.

Cannot use variable every setting for dump xtc

The format of this file requires snapshots at regular intervals.

Cannot use vdisplace in variable formula between runs

This is a function of elapsed time.

Cannot use velocity bias command without temp keyword

Self-explanatory.

Cannot use velocity create loop all unless atoms have IDs

Atoms in the simulation to do not have IDs, so this style of velocity creation cannot be performed.

Cannot use wall in periodic dimension

Self-explanatory.

Cannot use write_restart fileper without % in restart file name

Self-explanatory.

Cannot use write_restart nfile without % in restart file name

Self-explanatory.

Cannot wiggle and shear fix wall/gran

Cannot specify both options at the same time.

Cannot write to restart file - MPI error: %s

This error was generated by MPI when reading/writing an MPI-IO restart file.

Cannot yet use KSpace solver with grid with comm style tiled

This is current restriction in LAMMPS.

Cannot yet use comm_style tiled with multi-mode comm

Self-explanatory.

Cannot yet use comm_style tiled with triclinic box

Self-explanatory.

Cannot yet use compute tally with Kokkos

This feature is not yet supported.

Cannot yet use fix bond/break with this improper style

This is a current restriction in LAMMPS.

Cannot yet use fix bond/create with this improper style

This is a current restriction in LAMMPS.

Cannot yet use minimize with Kokkos

This feature is not yet supported.

Cannot yet use pair hybrid with Kokkos

This feature is not yet supported.

Cannot zero Langevin force of 0 atoms

The group has zero atoms, so you cannot request its force be zeroed.

Cannot zero gld force for zero atoms

There are no atoms currently in the group.

Cannot zero momentum of no atoms

Self-explanatory.

Change_box command before simulation box is defined

Self-explanatory.

Change_box volume used incorrectly

The “dim volume” option must be used immediately following one or two settings for “dim1 …” (and optionally “dim2 …”) and must be for a different dimension, i.e. dim != dim1 and dim != dim2.

Chunk/atom compute does not exist for compute angmom/chunk

Self-explanatory.

Chunk/atom compute does not exist for compute com/chunk

Self-explanatory.

Chunk/atom compute does not exist for compute gyration/chunk

Self-explanatory.

Chunk/atom compute does not exist for compute inertia/chunk

Self-explanatory.

Chunk/atom compute does not exist for compute msd/chunk

Self-explanatory.

Chunk/atom compute does not exist for compute omega/chunk

Self-explanatory.

Chunk/atom compute does not exist for compute property/chunk

Self-explanatory.

Chunk/atom compute does not exist for compute temp/chunk

Self-explanatory.

Chunk/atom compute does not exist for compute torque/chunk

Self-explanatory.

Chunk/atom compute does not exist for compute vcm/chunk

Self-explanatory.

Chunk/atom compute does not exist for fix ave/chunk

Self-explanatory.

Comm tiled invalid index in box drop brick

Internal error check in comm_style tiled which should not occur. Contact the developers.

Comm tiled mis-match in box drop brick

Internal error check in comm_style tiled which should not occur. Contact the developers.

Comm_modify group != atom_modify first group

Self-explanatory.

Communication cutoff for comm_style tiled cannot exceed periodic box length

Self-explanatory.

Communication cutoff too small for SNAP micro load balancing

This can happen if you change the neighbor skin after your pair_style command or if your box dimensions grow during a run. You can set the cutoff explicitly via the comm_modify cutoff command.

Compute %s does not allow use of dynamic group

Dynamic groups have not yet been enabled for this compute.

Compute ID for compute chunk /atom does not exist

Self-explanatory.

Compute ID for compute chunk/atom does not exist

Self-explanatory.

Compute gyration ID does not exist for compute gyration/shape

Self-explanatory. Provide a valid compute ID.

Compute gyration/shape compute ID does not point to a gyration compute

Self-explanatory. Provide and ID of a compute gyration command.

Compute ID for compute reduce does not exist

Self-explanatory.

Compute ID for compute slice does not exist

Self-explanatory.

Compute ID for fix ave/atom does not exist

Self-explanatory.

Compute ID for fix ave/chunk does not exist

Self-explanatory.

Compute ID for fix ave/correlate does not exist

Self-explanatory.

Compute ID for fix ave/histo does not exist

Self-explanatory.

Compute ID for fix ave/time does not exist

Self-explanatory.

Compute ID for fix store/state does not exist

Self-explanatory.

Compute ID for fix vector does not exist

Self-explanatory.

Compute ID must be alphanumeric or underscore characters

Self-explanatory.

Compute angle/local used when angles are not allowed

The atom style does not support angles.

Compute angmom/chunk does not use chunk/atom compute

The style of the specified compute is not chunk/atom.

Compute body/local requires atom style body

Self-explanatory.

Compute bond/local used when bonds are not allowed

The atom style does not support bonds.

Compute centro/atom requires a pair style be defined

This is because the computation of the centro-symmetry values uses a pairwise neighbor list.

Compute chunk/atom bin/cylinder radius is too large for periodic box

Radius cannot be bigger than 1/2 of a non-axis periodic dimension.

Compute chunk/atom bin/sphere radius is too large for periodic box

Radius cannot be bigger than 1/2 of any periodic dimension.

Compute chunk/atom compute array is accessed out-of-range

The index for the array is out of bounds.

Compute chunk/atom compute does not calculate a per-atom array

Self-explanatory.

Compute chunk/atom compute does not calculate a per-atom vector

Self-explanatory.

Compute chunk/atom compute does not calculate per-atom values

Self-explanatory.

Compute chunk/atom cylinder axis must be z for 2d

Self-explanatory.

Compute chunk/atom fix array is accessed out-of-range

the index for the array is out of bounds.

Compute chunk/atom fix does not calculate a per-atom array

Self-explanatory.

Compute chunk/atom fix does not calculate a per-atom vector

Self-explanatory.

Compute chunk/atom fix does not calculate per-atom values

Self-explanatory.

Compute chunk/atom for triclinic boxes requires units reduced

Self-explanatory.

Compute chunk/atom ids once but nchunk is not once

You cannot assign chunks IDs to atom permanently if the number of chunks may change.

Compute chunk/atom molecule for non-molecular system

Self-explanatory.

Compute chunk/atom sphere z origin must be 0.0 for 2d

Self-explanatory.

Compute chunk/atom stores no IDs for compute property/chunk

It will only store IDs if its compress option is enabled.

Compute chunk/atom stores no coord1 for compute property/chunk

Only certain binning options for compute chunk/atom store coordinates.

Compute chunk/atom stores no coord2 for compute property/chunk

Only certain binning options for compute chunk/atom store coordinates.

Compute chunk/atom stores no coord3 for compute property/chunk

Only certain binning options for compute chunk/atom store coordinates.

Compute chunk/atom variable is not atom-style variable

Self-explanatory.

Compute chunk/atom without bins cannot use discard mixed

That discard option only applies to the binning styles.

Compute cluster/atom cutoff is longer than pairwise cutoff

Cannot identify clusters beyond cutoff.

Compute cluster/atom requires a pair style be defined

This is so that the pair style defines a cutoff distance which is used to find clusters.

Compute cna/atom cutoff is longer than pairwise cutoff

Self-explanatory.

Compute cna/atom requires a pair style be defined

Self-explanatory.

Compute com/chunk does not use chunk/atom compute

The style of the specified compute is not chunk/atom.

Compute contact/atom requires a pair style be defined

Self-explanatory.

Compute contact/atom requires atom style sphere

Self-explanatory.

Compute coord/atom cutoff is longer than pairwise cutoff

Cannot compute coordination at distances longer than the pair cutoff, since those atoms are not in the neighbor list.

Compute coord/atom requires a pair style be defined

Self-explanatory.

Compute damage/atom requires peridynamic potential

Damage is a Peridynamic-specific metric. It requires you to be running a Peridynamics simulation.

Compute dihedral/local used when dihedrals are not allowed

The atom style does not support dihedrals.

Compute dilatation/atom cannot be used with this pair style

Self-explanatory.

Compute dilatation/atom requires Peridynamic pair style

Self-explanatory.

Compute does not allow an extra compute or fix to be reset

This is an internal LAMMPS error. Please report it to the developers.

Compute erotate/asphere requires atom style ellipsoid or line or tri

Self-explanatory.

Compute erotate/asphere requires extended particles

This compute cannot be used with point particles.

Compute erotate/rigid with non-rigid fix-ID

Self-explanatory.

Compute erotate/sphere requires atom style sphere

Self-explanatory.

Compute erotate/sphere/atom requires atom style sphere

Self-explanatory.

Compute event/displace has invalid fix event assigned

This is an internal LAMMPS error. Please report it to the developers.

Compute group/group group ID does not exist

Self-explanatory.

Compute gyration/chunk does not use chunk/atom compute

The style of the specified compute is not chunk/atom.

Compute heat/flux compute ID does not compute ke/atom

Self-explanatory.

Compute heat/flux compute ID does not compute pe/atom

Self-explanatory.

Compute heat/flux compute ID does not compute stress/atom

Self-explanatory.

Compute hexorder/atom cutoff is longer than pairwise cutoff

Cannot compute order parameter beyond cutoff.

Compute hexorder/atom requires a pair style be defined

Self-explanatory.

Compute improper/local used when impropers are not allowed

The atom style does not support impropers.

Compute inertia/chunk does not use chunk/atom compute

The style of the specified compute is not chunk/atom.

Compute ke/rigid with non-rigid fix-ID

Self-explanatory.

Compute msd/chunk does not use chunk/atom compute

The style of the specified compute is not chunk/atom.

Compute msd/chunk nchunk is not static

This is required because the MSD cannot be computed consistently if the number of chunks is changing. Compute chunk/atom allows setting nchunk to be static.

Compute nve/asphere requires atom style ellipsoid

Self-explanatory.

Compute nvt/nph/npt asphere requires atom style ellipsoid

Self-explanatory.

Compute nvt/nph/npt body requires atom style body

Self-explanatory.

Compute omega/chunk does not use chunk/atom compute

The style of the specified compute is not chunk/atom.

Compute orientorder/atom cutoff is longer than pairwise cutoff

Cannot compute order parameter beyond cutoff.

Compute orientorder/atom requires a pair style be defined

Self-explanatory.

Compute pair must use group all

Pair styles accumulate energy on all atoms.

Compute pe must use group all

Energies computed by potentials (pair, bond, etc) are computed on all atoms.

Compute plasticity/atom cannot be used with this pair style

Self-explanatory.

Compute plasticity/atom requires Peridynamic pair style

Self-explanatory.

Compute pressure must use group all

Virial contributions computed by potentials (pair, bond, etc) are computed on all atoms.

Compute pressure requires temperature ID to include kinetic energy

The keflag cannot be used unless a temperature compute is provided.

Compute pressure temperature ID does not compute temperature

The compute ID assigned to a pressure computation must compute temperature.

Compute property/atom floating point vector does not exist

The command is accessing a vector added by the fix property/atom command, that does not exist.

Compute property/atom for atom property that isn’t allocated

Self-explanatory.

Compute property/atom integer vector does not exist

The command is accessing a vector added by the fix property/atom command, that does not exist.

Compute property/chunk does not use chunk/atom compute

The style of the specified compute is not chunk/atom.

Compute property/local cannot use these inputs together

Only inputs that generate the same number of datums can be used together. E.g. bond and angle quantities cannot be mixed.

Compute property/local does not (yet) work with atom_style template

Self-explanatory.

Compute property/local for property that isn’t allocated

Self-explanatory.

Compute rdf requires a pair style be defined

Self-explanatory.

Compute reduce compute array is accessed out-of-range

An index for the array is out of bounds.

Compute reduce compute calculates global values

A compute that calculates peratom or local values is required.

Compute reduce compute does not calculate a local array

Self-explanatory.

Compute reduce compute does not calculate a local vector

Self-explanatory.

Compute reduce compute does not calculate a per-atom array

Self-explanatory.

Compute reduce compute does not calculate a per-atom vector

Self-explanatory.

Compute reduce fix array is accessed out-of-range

An index for the array is out of bounds.

Compute reduce fix calculates global values

A fix that calculates peratom or local values is required.

Compute reduce fix does not calculate a local array

Self-explanatory.

Compute reduce fix does not calculate a local vector

Self-explanatory.

Compute reduce fix does not calculate a per-atom array

Self-explanatory.

Compute reduce fix does not calculate a per-atom vector

Self-explanatory.

Compute reduce replace requires min or max mode

Self-explanatory.

Compute reduce variable is not atom-style variable

Self-explanatory.

Compute slice compute array is accessed out-of-range

An index for the array is out of bounds.

Compute slice compute does not calculate a global array

Self-explanatory.

Compute slice compute does not calculate a global vector

Self-explanatory.

Compute slice compute does not calculate global vector or array

Self-explanatory.

Compute slice compute vector is accessed out-of-range

The index for the vector is out of bounds.

Compute slice fix array is accessed out-of-range

An index for the array is out of bounds.

Compute slice fix does not calculate a global array

Self-explanatory.

Compute slice fix does not calculate a global vector

Self-explanatory.

Compute slice fix does not calculate global vector or array

Self-explanatory.

Compute slice fix vector is accessed out-of-range

The index for the vector is out of bounds.

Compute sna/atom cutoff is longer than pairwise cutoff

Self-explanatory.

Compute sna/atom requires a pair style be defined

Self-explanatory.

Compute snad/atom cutoff is longer than pairwise cutoff

Self-explanatory.

Compute snad/atom requires a pair style be defined

Self-explanatory.

Compute snav/atom cutoff is longer than pairwise cutoff

Self-explanatory.

Compute snav/atom requires a pair style be defined

Self-explanatory.

Compute stress/atom temperature ID does not compute temperature

The specified compute must compute temperature.

Compute temp/asphere requires atom style ellipsoid

Self-explanatory.

Compute temp/asphere requires extended particles

This compute cannot be used with point particles.

Compute temp/body requires atom style body

Self-explanatory.

Compute temp/body requires bodies

This compute can only be applied to body particles.

Compute temp/chunk does not use chunk/atom compute

The style of the specified compute is not chunk/atom.

Compute temp/cs requires ghost atoms store velocity

Use the comm_modify vel yes command to enable this.

Compute temp/cs used when bonds are not allowed

This compute only works on pairs of bonded particles.

Compute temp/partial cannot use vz for 2d systemx

Self-explanatory.

Compute temp/profile cannot bin z for 2d systems

Self-explanatory.

Compute temp/profile cannot use vz for 2d systemx

Self-explanatory.

Compute temp/sphere requires atom style sphere

Self-explanatory.

Compute ti kspace style does not exist

Self-explanatory.

Compute ti pair style does not exist

Self-explanatory.

Compute ti tail when pair style does not compute tail corrections

Self-explanatory.

Compute torque/chunk does not use chunk/atom compute

The style of the specified compute is not chunk/atom.

Compute used in dump between runs is not current

The compute was not invoked on the current timestep, therefore it cannot be used in a dump between runs.

Compute used in variable between runs is not current

Computes cannot be invoked by a variable in between runs. Thus they must have been evaluated on the last timestep of the previous run in order for their value(s) to be accessed. See the doc page for the variable command for more info.

Compute used in variable thermo keyword between runs is not current

Some thermo keywords rely on a compute to calculate their value(s). Computes cannot be invoked by a variable in between runs. Thus they must have been evaluated on the last timestep of the previous run in order for their value(s) to be accessed. See the doc page for the variable command for more info.

Compute vcm/chunk does not use chunk/atom compute

The style of the specified compute is not chunk/atom.

Computed temperature for fix temp/berendsen cannot be 0.0

Self-explanatory.

Computed temperature for fix temp/rescale cannot be 0.0

Cannot rescale the temperature to a new value if the current temperature is 0.0.

Could not find one of the atoms in the bond pair.

Core/shell partners were not all found

Could not find or more atoms in the bond pairs.

The Newton-Raphson solver failed to converge to a good value for g_ewald. This error should not occur for typical problems. Please send an email to the developers.

Could not compute g_ewald

The Newton-Raphson solver failed to converge to a good value for g_ewald. This error should not occur for typical problems. Please send an email to the developers.

Could not compute grid size

The code is unable to compute a grid size consistent with the desired accuracy. This error should not occur for typical problems. Please send an email to the developers.

Could not compute grid size for Coulomb interaction

The code is unable to compute a grid size consistent with the desired accuracy. This error should not occur for typical problems. Please send an email to the developers.

Could not compute grid size for Dispersion

The code is unable to compute a grid size consistent with the desired accuracy. This error should not occur for typical problems. Please send an email to the developers.

Could not create 3d FFT plan

The FFT setup for the PPPM solver failed, typically due to lack of memory. This is an unusual error. Check the size of the FFT grid you are requesting.

Could not create 3d grid of processors

The specified constraints did not allow a Px by Py by Pz grid to be created where Px * Py * Pz = P = total number of processors.

Could not create 3d remap plan

The FFT setup in pppm failed.

Could not create Python function arguments

This is an internal Python error, possibly because the number of inputs to the function is too large.

Could not create numa grid of processors

The specified constraints did not allow this style of grid to be created. Usually this is because the total processor count is not a multiple of the cores/node or the user specified processor count is > 1 in one of the dimensions.

Could not create twolevel 3d grid of processors

The specified constraints did not allow this style of grid to be created.

Could not evaluate Python function input variable

Self-explanatory.

Could not find Python function

The provided Python code was run successfully, but it not define a callable function with the required name.

Could not find atom_modify first group ID

Self-explanatory.

Could not find change_box group ID

Group ID used in the change_box command does not exist.

Could not find compute ID for PRD

Self-explanatory.

Could not find compute ID for TAD

Self-explanatory.

Could not find compute ID for temperature bias

Self-explanatory.

Could not find compute ID to delete

Self-explanatory.

Could not find compute displace/atom fix ID

Self-explanatory.

Could not find compute event/displace fix ID

Self-explanatory.

Could not find compute group ID

Self-explanatory.

Could not find compute heat/flux compute ID

Self-explanatory.

Could not find compute msd fix ID

Self-explanatory.

Could not find compute msd/chunk fix ID

The compute creates an internal fix, which has been deleted.

Could not find compute pressure temperature ID

The compute ID for calculating temperature does not exist.

Could not find compute stress/atom temperature ID

Self-explanatory.

Could not find compute vacf fix ID

Self-explanatory.

Could not find compute/voronoi surface group ID

Self-explanatory.

Could not find compute_modify ID

Self-explanatory.

Could not find custom per-atom property ID

Self-explanatory.

Could not find delete_atoms group ID

Group ID used in the delete_atoms command does not exist.

Could not find delete_atoms region ID

Region ID used in the delete_atoms command does not exist.

Could not find displace_atoms group ID

Group ID used in the displace_atoms command does not exist.

Could not find dump custom compute ID

Self-explanatory.

Could not find dump custom fix ID

Self-explanatory.

Could not find dump custom variable name

Self-explanatory.

Could not find dump group ID

A group ID used in the dump command does not exist.

Could not find dump local compute ID

Self-explanatory.

Could not find dump local fix ID

Self-explanatory.

Could not find dump modify compute ID

Self-explanatory.

Could not find dump modify custom atom floating point property ID

Self-explanatory.

Could not find dump modify custom atom integer property ID

Self-explanatory.

Could not find dump modify fix ID

Self-explanatory.

Could not find dump modify variable name

Self-explanatory.

Could not find fix ID to delete

Self-explanatory.

Could not find fix adapt storage fix ID

This should not happen unless you explicitly deleted a secondary fix that fix adapt created internally.

Could not find fix gcmc exclusion group ID

Self-explanatory.

Could not find fix gcmc rotation group ID

Self-explanatory.

Could not find fix group ID

A group ID used in the fix command does not exist.

Could not find fix msst compute ID

Self-explanatory.

Could not find fix poems group ID

A group ID used in the fix poems command does not exist.

Could not find fix recenter group ID

A group ID used in the fix recenter command does not exist.

Could not find fix rigid group ID

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

Could not find fix srd group ID

Self-explanatory.

Could not find fix_modify ID

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

Could not find fix_modify pressure ID

The compute ID for computing pressure does not exist.

Could not find fix_modify temperature ID

The compute ID for computing temperature does not exist.

Could not find group clear group ID

Self-explanatory.

Could not find group delete group ID

Self-explanatory.

Could not find pair fix ID

A fix is created internally by the pair style to store shear history information. You cannot delete it.

Could not find set group ID

Group ID specified in set command does not exist.

Could not find specified fix gcmc group ID

Self-explanatory.

Could not find thermo compute ID

Compute ID specified in thermo_style command does not exist.

Could not find thermo custom compute ID

The compute ID needed by thermo style custom to compute a requested quantity does not exist.

Could not find thermo custom fix ID

The fix ID needed by thermo style custom to compute a requested quantity does not exist.

Could not find thermo custom variable name

Self-explanatory.

Could not find thermo fix ID

Fix ID specified in thermo_style command does not exist.

Could not find thermo variable name

Self-explanatory.

Could not find thermo_modify pressure ID

The compute ID needed by thermo style custom to compute pressure does not exist.

Could not find thermo_modify temperature ID

The compute ID needed by thermo style custom to compute temperature does not exist.

Could not find undump ID

A dump ID used in the undump command does not exist.

Could not find velocity group ID

A group ID used in the velocity command does not exist.

Could not find velocity temperature ID

The compute ID needed by the velocity command to compute temperature does not exist.

Could not find/initialize a specified accelerator device

Could not initialize at least one of the devices specified for the gpu package

Could not grab element entry from EIM potential file

Self-explanatory

Could not grab global entry from EIM potential file

Self-explanatory.

Could not grab pair entry from EIM potential file

Self-explanatory.

Could not initialize embedded Python

The main module in Python was not accessible.

Could not open Python file

The specified file of Python code cannot be opened. Check that the path and name are correct.

Could not process Python file

The Python code in the specified file was not run successfully by Python, probably due to errors in the Python code.

Could not process Python string

The Python code in the here string was not run successfully by Python, probably due to errors in the Python code.

Coulomb PPPMDisp order has been reduced below minorder

The default minimum order is 2. This can be reset by the kspace_modify minorder command.

Coulombic cutoff not supported in pair_style buck/long/coul/coul

Must use long-range Coulombic interactions.

Coulombic cutoff not supported in pair_style lj/long/coul/long

Must use long-range Coulombic interactions.

Coulombic cutoff not supported in pair_style lj/long/tip4p/long

Must use long-range Coulombic interactions.

Coulombic cutoffs of pair hybrid sub-styles do not match

If using a Kspace solver, all Coulombic cutoffs of long pair styles must be the same.

Coulombic cut not supported in pair_style lj/long/dipole/long

Must use long-range Coulombic interactions.

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, read_restart, or create_box command.

Create_atoms molecule has atom IDs, but system does not

The atom_style id command can be used to force atom IDs to be stored.

Create_atoms molecule must have atom types

The defined molecule does not specify atom types.

Create_atoms molecule must have coordinates

The defined molecule does not specify coordinates.

Create_atoms region ID does not exist

A region ID used in the create_atoms command does not exist.

Create_bonds command before simulation box is defined

Self-explanatory.

Create_bonds command requires no kspace_style be defined

This is so that atom pairs that are already bonded to not appear in the neighbor list.

Create_bonds command requires special_bonds 1-2 weights be 0.0

This is so that atom pairs that are already bonded to not appear in the neighbor list.

Create_bonds max distance > neighbor cutoff

Can only create bonds for atom pairs that will be in neighbor list.

Create_bonds requires a pair style be defined

Self-explanatory.

Create_box region ID does not exist

Self-explanatory.

Create_box region does not support a bounding box

Not all regions represent bounded volumes. You cannot use such a region with the create_box command.

Custom floating point vector for fix store/state does not exist

The command is accessing a vector added by the fix property/atom command, that does not exist.

Custom integer vector for fix store/state does not exist

The command is accessing a vector added by the fix property/atom command, that does not exist.

Custom per-atom property ID is not floating point

Self-explanatory.

Custom per-atom property ID is not integer

Self-explanatory.

Cut-offs missing in pair_style lj/long/dipole/long

Self-explanatory.

Cutoffs missing in pair_style buck/long/coul/long

Self-explanatory.

Cutoffs missing in pair_style lj/long/coul/long

Self-explanatory.

Cyclic loop in joint connections

Fix poems cannot (yet) work with coupled bodies whose joints connect the bodies in a ring (or cycle).

Degenerate lattice primitive vectors

Invalid set of 3 lattice vectors for lattice command.

Delete region ID does not exist

Self-explanatory.

Delete_atoms command before simulation box is defined

The delete_atoms command cannot be used before a read_data, read_restart, or create_box command.

Delete_atoms cutoff > max neighbor cutoff

Can only delete atoms in atom pairs that will be in neighbor list.

Delete_atoms mol yes requires atom attribute molecule

Cannot use this option with a non-molecular system.

Delete_atoms requires a pair style be defined

This is because atom deletion within a cutoff uses a pairwise neighbor list.

Delete_bonds command before simulation box is defined

The delete_bonds command cannot be used before a read_data, read_restart, or create_box command.

Delete_bonds command with no atoms existing

No atoms are yet defined so the delete_bonds command cannot be used.

Deposition region extends outside simulation box

Self-explanatory.

Did not assign all atoms correctly

Atoms read in from a data file were not assigned correctly to processors. This is likely due to some atom coordinates being outside a non-periodic simulation box.

Did not assign all restart atoms correctly

Atoms read in from the restart file were not assigned correctly to processors. This is likely due to some atom coordinates being outside a non-periodic simulation box. Normally this should not happen. You may wish to use the “remap” option on the read_restart command to see if this helps.

Did not find all elements in MEAM library file

Did not find fix shake partner info

Could not find bond partners implied by fix shake command. This error can be triggered if the delete_bonds command was used before fix shake, and it removed bonds without resetting the 1-2, 1-3, 1-4 weighting list via the special keyword.

Did not find keyword in table file

Did not set pressure for fix rigid/nph

The press keyword must be specified.

Did not set temp for fix rigid/nvt/small

Self-explanatory.

Did not set temp or press for fix rigid/npt/small

Self-explanatory.

Did not set temperature for fix rigid/nvt

The temp keyword must be specified.

Did not set temperature or pressure for fix rigid/npt

The temp and press keywords must be specified.

Dihedral atom missing in delete_bonds

The delete_bonds command cannot find one or more atoms in a particular dihedral on a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid dihedral.

Dihedral atom missing in set command

The set command cannot find one or more atoms in a particular dihedral on a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid dihedral.

Dihedral atoms %d %d %d %d missing on proc %d at step %ld

One or more of 4 atoms needed to compute a particular dihedral are missing on this processor. Typically this is because the pairwise cutoff is set too short or the dihedral has blown apart and an atom is too far away.

Dihedral atoms missing on proc %d at step %ld

One or more of 4 atoms needed to compute a particular dihedral are missing on this processor. Typically this is because the pairwise cutoff is set too short or the dihedral has blown apart and an atom is too far away.

Dihedral charmm is incompatible with Pair style

Dihedral style charmm must be used with a pair style charmm in order for the 1-4 epsilon/sigma parameters to be defined.

Dihedral coeff for hybrid has invalid style

Dihedral style hybrid uses another dihedral style as one of its coefficients. The dihedral style used in the dihedral_coeff command or read from a restart file is not recognized.

Dihedral coeffs are not set

No dihedral coefficients have been assigned in the data file or via the dihedral_coeff command.

Dihedral style hybrid cannot have hybrid as an argument

Self-explanatory.

Dihedral style hybrid cannot have none as an argument

Self-explanatory.

Dihedral style hybrid cannot use same dihedral style twice

Self-explanatory.

Dihedral/improper extent > half of periodic box length

This error was detected by the neigh_modify check yes setting. It is an error because the dihedral atoms are so far apart it is ambiguous how it should be defined.

Dihedral_coeff command before dihedral_style is defined

Coefficients cannot be set in the data file or via the dihedral_coeff command until an dihedral_style has been assigned.

Dihedral_coeff command before simulation box is defined

The dihedral_coeff command cannot be used before a read_data, read_restart, or create_box command.

Dihedral_coeff command when no dihedrals allowed

The chosen atom style does not allow for dihedrals to be defined.

Dihedral_style command when no dihedrals allowed

The chosen atom style does not allow for dihedrals to be defined.

Dihedrals assigned incorrectly

Dihedrals read in from the data file were not assigned correctly to atoms. This means there is something invalid about the topology definitions.

Dihedrals defined but no dihedral types

The data file header lists dihedrals but no dihedral types.

Dimension command after simulation box is defined

The dimension command cannot be used after a read_data, read_restart, or create_box command.

Dispersion PPPMDisp order has been reduced below minorder

The default minimum order is 2. This can be reset by the kspace_modify minorder command.

Displace_atoms command before simulation box is defined

The displace_atoms command cannot be used before a read_data, read_restart, or create_box command.

Distance must be > 0 for compute event/displace

Self-explanatory.

Divide by 0 in influence function

This should not normally occur. It is likely a problem with your model.

Divide by 0 in influence function of pair peri/lps

This should not normally occur. It is likely a problem with your model.

Divide by 0 in variable formula

Self-explanatory.

Domain too large for neighbor bins

The domain has become extremely large so that neighbor bins cannot be used. Most likely, one or more atoms have been blown out of the simulation box to a great distance.

Double precision is not supported on this accelerator

Self-explanatory

Dump atom/gz only writes compressed files

The dump atom/gz output file name must have a .gz suffix.

Dump cfg arguments can not mix xs|ys|zs with xsu|ysu|zsu

Self-explanatory.

Dump cfg arguments must start with ‘mass type xs ys zs’ or ‘mass type xsu ysu zsu’

This is a requirement of the CFG output format. See the dump cfg doc page for more details.

Dump cfg requires one snapshot per file

Use the wildcard “*” character in the filename.

Dump cfg/gz only writes compressed files

The dump cfg/gz output file name must have a .gz suffix.

Dump custom and fix not computed at compatible times

The fix must produce per-atom quantities on timesteps that dump custom needs them.

Dump custom compute does not calculate per-atom array

Self-explanatory.

Dump custom compute does not calculate per-atom vector

Self-explanatory.

Dump custom compute does not compute per-atom info

Self-explanatory.

Dump custom compute vector is accessed out-of-range

Self-explanatory.

Dump custom fix does not compute per-atom array

Self-explanatory.

Dump custom fix does not compute per-atom info

Self-explanatory.

Dump custom fix does not compute per-atom vector

Self-explanatory.

Dump custom fix vector is accessed out-of-range

Self-explanatory.

Dump custom variable is not atom-style variable

Only atom-style variables generate per-atom quantities, needed for dump output.

Dump custom/gz only writes compressed files

The dump custom/gz output file name must have a .gz suffix.

Dump dcd of non-matching # of atoms

Every snapshot written by dump dcd must contain the same # of atoms.

Dump dcd requires sorting by atom ID

Use the dump_modify sort command to enable this.

Dump every variable returned a bad timestep

The variable must return a timestep greater than the current timestep.

Dump file MPI-IO output not allowed with % in filename

This is because a % signifies one file per processor and MPI-IO creates one large file for all processors.

Dump file does not contain requested snapshot

Self-explanatory.

Dump file is incorrectly formatted

Self-explanatory.

Dump image body yes requires atom style body

Self-explanatory.

Dump image bond not allowed with no bond types

Self-explanatory.

Dump image cannot perform sorting

Self-explanatory.

Dump image line requires atom style line

Self-explanatory.

Dump image persp option is not yet supported

Self-explanatory.

Dump image requires one snapshot per file

Use a “*” in the filename.

Dump image tri requires atom style tri

Self-explanatory.

Dump local and fix not computed at compatible times

The fix must produce per-atom quantities on timesteps that dump local needs them.

Dump local attributes contain no compute or fix

Self-explanatory.

Dump local cannot sort by atom ID

This is because dump local does not really dump per-atom info.

Dump local compute does not calculate local array

Self-explanatory.

Dump local compute does not calculate local vector

Self-explanatory.

Dump local compute does not compute local info

Self-explanatory.

Dump local compute vector is accessed out-of-range

Self-explanatory.

Dump local count is not consistent across input fields

Every column of output must be the same length.

Dump local fix does not compute local array

Self-explanatory.

Dump local fix does not compute local info

Self-explanatory.

Dump local fix does not compute local vector

Self-explanatory.

Dump local fix vector is accessed out-of-range

Self-explanatory.

Dump modify bcolor not allowed with no bond types

Self-explanatory.

Dump modify bdiam not allowed with no bond types

Self-explanatory.

Dump modify compute ID does not compute per-atom array

Self-explanatory.

Dump modify compute ID does not compute per-atom info

Self-explanatory.

Dump modify compute ID does not compute per-atom vector

Self-explanatory.

Dump modify compute ID vector is not large enough

Self-explanatory.

Dump modify element names do not match atom types

Number of element names must equal number of atom types.

Dump modify fix ID does not compute per-atom array

Self-explanatory.

Dump modify fix ID does not compute per-atom info

Self-explanatory.

Dump modify fix ID does not compute per-atom vector

Self-explanatory.

Dump modify fix ID vector is not large enough

Self-explanatory.

Dump modify variable is not atom-style variable

Self-explanatory.

Dump sort column is invalid

Self-explanatory.

Dump xtc requires sorting by atom ID

Use the dump_modify sort command to enable this.

Dump xyz/gz only writes compressed files

The dump xyz/gz output file name must have a .gz suffix.

Dump_modify buffer yes not allowed for this style

Self-explanatory.

Dump_modify format string is too short

There are more fields to be dumped in a line of output than your format string specifies.

Dump_modify region ID does not exist

Self-explanatory.

Dumping an atom property that isn’t allocated

The chosen atom style does not define the per-atom quantity being dumped.

Duplicate atom IDs exist

Self-explanatory.

Self-explanatory.

Duplicate particle in PeriDynamic bond - simulation box is too small

This is likely because your box length is shorter than 2 times the bond length.

Electronic temperature dropped below zero

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

Element not defined in potential file

The specified element is not in the potential file.

Empty brackets in variable

There is no variable syntax that uses empty brackets. Check the variable doc page.

Energy was not tallied on needed timestep

You are using a thermo keyword that requires potentials to have tallied energy, but they didn’t on this timestep. See the variable doc page for ideas on how to make this work.

Epsilon or sigma reference not set by pair style in PPPMDisp

Self-explanatory.

Epsilon or sigma reference not set by pair style in ewald/n

The pair style is not providing the needed epsilon or sigma values.

A pre-tabulated spline is invalid. Likely a problem with the potential parameters.

Error writing averaged chunk data

Something in the output to the file triggered an error.

Something in the output to the file triggered an error.

Error writing out correlation data

Something in the output to the file triggered an error.

Error writing out histogram data

Something in the output to the file triggered an error.

Error writing out time averaged data

Something in the output to the file triggered an error.

Failed to allocate %ld bytes for array %s

Your LAMMPS simulation has run out of memory. You need to run a smaller simulation or on more processors.

Failed to open FFmpeg pipeline to file %s

The specified file cannot be opened. Check that the path and name are correct and writable and that the FFmpeg executable can be found and run.

Failed to reallocate %ld bytes for array %s

Your LAMMPS simulation has run out of memory. You need to run a smaller simulation or on more processors.

Fewer SRD bins than processors in some dimension

This is not allowed. Make your SRD bin size smaller.

File variable could not read value

Check the file assigned to the variable.

Final box dimension due to fix deform is < 0.0

Self-explanatory.

Fix %s does not allow use of dynamic group

Dynamic groups have not yet been enabled for this fix.

Fix ID for compute chunk/atom does not exist

Self-explanatory.

Fix ID for compute erotate/rigid does not exist

Self-explanatory.

Fix ID for compute ke/rigid does not exist

Self-explanatory.

Fix ID for compute reduce does not exist

Self-explanatory.

Fix ID for compute slice does not exist

Self-explanatory.

Fix ID for fix ave/atom does not exist

Self-explanatory.

Fix ID for fix ave/chunk does not exist

Self-explanatory.

Fix ID for fix ave/correlate does not exist

Self-explanatory.

Fix ID for fix ave/histo does not exist

Self-explanatory.

Fix ID for fix ave/time does not exist

Self-explanatory.

Fix ID for fix store/state does not exist

Self-explanatory

Fix ID for fix vector does not exist

Self-explanatory.

Fix ID for read_data does not exist

Self-explanatory.

Fix ID for velocity does not exist

Self-explanatory.

Fix ID must be alphanumeric or underscore characters

Self-explanatory.

Something has gone wrong in your SRD model; try using more conservative settings.

Fix SRD: bad search bin assignment

Something has gone wrong in your SRD model; try using more conservative settings.

Fix SRD: bad stencil bin for big particle

Something has gone wrong in your SRD model; try using more conservative settings.

Fix SRD: too many big particles in bin

Reset the ATOMPERBIN parameter at the top of fix_srd.cpp to a larger value, and re-compile the code.

Fix SRD: too many walls in bin

This should not happen unless your system has been setup incorrectly.

Fix adapt interface to this pair style not supported

New coding for the pair style would need to be done.

Fix adapt kspace style does not exist

Self-explanatory.

Fix adapt pair style does not exist

Self-explanatory

Fix adapt pair style param not supported

The pair style does not know about the parameter you specified.

Fix adapt requires atom attribute charge

The atom style being used does not specify an atom charge.

Fix adapt requires atom attribute diameter

The atom style being used does not specify an atom diameter.

Fix adapt type pair range is not valid for pair hybrid sub-style

Self-explanatory.

Fix append/atoms requires a lattice be defined

Use the lattice command for this purpose.

Fix ave/atom compute array is accessed out-of-range

Self-explanatory.

Fix ave/atom compute does not calculate a per-atom array

Self-explanatory.

Fix ave/atom compute does not calculate a per-atom vector

A compute used by fix ave/atom must generate per-atom values.

Fix ave/atom compute does not calculate per-atom values

A compute used by fix ave/atom must generate per-atom values.

Fix ave/atom fix array is accessed out-of-range

Self-explanatory.

Fix ave/atom fix does not calculate a per-atom array

Self-explanatory.

Fix ave/atom fix does not calculate a per-atom vector

A fix used by fix ave/atom must generate per-atom values.

Fix ave/atom fix does not calculate per-atom values

A fix used by fix ave/atom must generate per-atom values.

Fix ave/atom variable is not atom-style variable

A variable used by fix ave/atom must generate per-atom values.

Fix ave/chunk compute does not calculate a per-atom array

Self-explanatory.

Fix ave/chunk compute does not calculate a per-atom vector

Self-explanatory.

Fix ave/chunk compute does not calculate per-atom values

Self-explanatory.

Fix ave/chunk compute vector is accessed out-of-range

Self-explanatory.

Fix ave/chunk does not use chunk/atom compute

The specified compute is not for a compute chunk/atom command.

Fix ave/chunk fix does not calculate a per-atom array

Self-explanatory.

Fix ave/chunk fix does not calculate a per-atom vector

Self-explanatory.

Fix ave/chunk fix does not calculate per-atom values

Self-explanatory.

Fix ave/chunk fix vector is accessed out-of-range

Self-explanatory.

Fix ave/chunk variable is not atom-style variable

Self-explanatory.

Fix ave/correlate compute does not calculate a scalar

Self-explanatory.

Fix ave/correlate compute does not calculate a vector

Self-explanatory.

Fix ave/correlate compute vector is accessed out-of-range

The index for the vector is out of bounds.

Fix ave/correlate fix does not calculate a scalar

Self-explanatory.

Fix ave/correlate fix does not calculate a vector

Self-explanatory.

Fix ave/correlate fix vector is accessed out-of-range

The index for the vector is out of bounds.

Fix ave/correlate variable is not equal-style variable

Self-explanatory.

Fix ave/histo cannot input local values in scalar mode

Self-explanatory.

Fix ave/histo cannot input per-atom values in scalar mode

Self-explanatory.

Fix ave/histo compute array is accessed out-of-range

Self-explanatory.

Fix ave/histo compute does not calculate a global array

Self-explanatory.

Fix ave/histo compute does not calculate a global scalar

Self-explanatory.

Fix ave/histo compute does not calculate a global vector

Self-explanatory.

Fix ave/histo compute does not calculate a local array

Self-explanatory.

Fix ave/histo compute does not calculate a local vector

Self-explanatory.

Fix ave/histo compute does not calculate a per-atom array

Self-explanatory.

Fix ave/histo compute does not calculate a per-atom vector

Self-explanatory.

Fix ave/histo compute does not calculate local values

Self-explanatory.

Fix ave/histo compute does not calculate per-atom values

Self-explanatory.

Fix ave/histo compute vector is accessed out-of-range

Self-explanatory.

Fix ave/histo fix array is accessed out-of-range

Self-explanatory.

Fix ave/histo fix does not calculate a global array

Self-explanatory.

Fix ave/histo fix does not calculate a global scalar

Self-explanatory.

Fix ave/histo fix does not calculate a global vector

Self-explanatory.

Fix ave/histo fix does not calculate a local array

Self-explanatory.

Fix ave/histo fix does not calculate a local vector

Self-explanatory.

Fix ave/histo fix does not calculate a per-atom array

Self-explanatory.

Fix ave/histo fix does not calculate a per-atom vector

Self-explanatory.

Fix ave/histo fix does not calculate local values

Self-explanatory.

Fix ave/histo fix does not calculate per-atom values

Self-explanatory.

Fix ave/histo fix vector is accessed out-of-range

Self-explanatory.

Fix ave/histo input is invalid compute

Self-explanatory.

Fix ave/histo input is invalid fix

Self-explanatory.

Fix ave/histo input is invalid variable

Self-explanatory.

Fix ave/histo inputs are not all global, peratom, or local

All inputs in a single fix ave/histo command must be of the same style.

Fix ave/histo/weight value and weight vector lengths do not match

Self-explanatory.

Fix ave/time cannot set output array intensive/extensive from these inputs

One of more of the vector inputs has individual elements which are flagged as intensive or extensive. Such an input cannot be flagged as all intensive/extensive when turned into an array by fix ave/time.

Fix ave/time cannot use variable with vector mode

Variables produce scalar values.

Fix ave/time columns are inconsistent lengths

Self-explanatory.

Fix ave/time compute array is accessed out-of-range

An index for the array is out of bounds.

Fix ave/time compute does not calculate a scalar

Self-explanatory.

Fix ave/time compute does not calculate a vector

Self-explanatory.

Fix ave/time compute does not calculate an array

Self-explanatory.

Fix ave/time compute vector is accessed out-of-range

The index for the vector is out of bounds.

Fix ave/time fix array cannot be variable length

Self-explanatory.

Fix ave/time fix array is accessed out-of-range

An index for the array is out of bounds.

Fix ave/time fix does not calculate a scalar

Self-explanatory.

Fix ave/time fix does not calculate a vector

Self-explanatory.

Fix ave/time fix does not calculate an array

Self-explanatory.

Fix ave/time fix vector cannot be variable length

Self-explanatory.

Fix ave/time fix vector is accessed out-of-range

The index for the vector is out of bounds.

Fix ave/time variable is not equal-style variable

Self-explanatory.

Fix balance rcb cannot be used with comm_style brick

Comm_style tiled must be used instead.

Fix balance shift string is invalid

The string can only contain the characters “x”, “y”, or “z”.

Fix bond/break needs ghost atoms from further away

This is because the fix needs to walk bonds to a certain distance to acquire needed info, The comm_modify cutoff command can be used to extend the communication range.

Fix bond/create angle type is invalid

Self-explanatory.

Fix bond/create cutoff is longer than pairwise cutoff

This is not allowed because bond creation is done using the pairwise neighbor list.

Fix bond/create dihedral type is invalid

Self-explanatory.

Fix bond/create improper type is invalid

Self-explanatory.

Fix bond/create induced too many angles/dihedrals/impropers per atom

See the read_data command for info on using the “extra/angle/per/atom”, (or dihedral, improper) keywords to allow for additional angles, dihedrals, and impropers to be formed.

Fix bond/create needs ghost atoms from further away

This is because the fix needs to walk bonds to a certain distance to acquire needed info, The comm_modify cutoff command can be used to extend the communication range.

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 box/relax generated negative box length

The pressure being applied is likely too large. Try applying it incrementally, to build to the high pressure.

Fix command before simulation box is defined

The fix command cannot be used before a read_data, read_restart, or create_box command.

Fix deform cannot use yz variable with xy

The yz setting cannot be a variable if xy deformation is also specified. This is because LAMMPS cannot determine if the yz setting will induce a box flip which would be invalid if xy is also changing.

Fix deform is changing yz too much with xy

When both yz and xy are changing, it induces changes in xz if the box must flip from one tilt extreme to another. Thus it is not allowed for yz to grow so much that a flip is induced.

Fix deform tilt factors require triclinic box

Cannot deform the tilt factors of a simulation box unless it is a triclinic (non-orthogonal) box.

Fix deform volume setting is invalid

Cannot use volume style unless other dimensions are being controlled.

Fix deposit and fix rigid/small not using same molecule template ID

Self-explanatory.

Fix deposit and fix shake not using same molecule template ID

Self-explanatory.

Fix deposit molecule must have atom types

The defined molecule does not specify atom types.

Fix deposit molecule must have coordinates

The defined molecule does not specify coordinates.

Fix deposit molecule template ID must be same as atom_style template ID

When using atom_style template, you cannot deposit molecules that are not in that template.

Fix deposit region cannot be dynamic

Only static regions can be used with fix deposit.

Fix deposit region does not support a bounding box

Not all regions represent bounded volumes. You cannot use such a region with the fix deposit command.

Fix deposit shake fix does not exist

Self-explanatory.

Fix efield requires atom attribute q or mu

The atom style defined does not have this attribute.

Fix efield with dipoles cannot use atom-style variables

This option is not supported.

Fix evaporate molecule requires atom attribute molecule

The atom style being used does not define a molecule ID.

Fix external callback function not set

This must be done by an external program in order to use this fix.

Fix for fix ave/atom not computed at compatible time

Fixes generate their values on specific timesteps. Fix ave/atom is requesting a value on a non-allowed timestep.

Fix for fix ave/chunk not computed at compatible time

Fixes generate their values on specific timesteps. Fix ave/chunk is requesting a value on a non-allowed timestep.

Fix for fix ave/correlate not computed at compatible time

Fixes generate their values on specific timesteps. Fix ave/correlate is requesting a value on a non-allowed timestep.

Fix for fix ave/histo not computed at compatible time

Fixes generate their values on specific timesteps. Fix ave/histo is requesting a value on a non-allowed timestep.

Fix for fix ave/spatial not computed at compatible time

Fixes generate their values on specific timesteps. Fix ave/spatial is requesting a value on a non-allowed timestep.

Fix for fix ave/time not computed at compatible time

Fixes generate their values on specific timesteps. Fix ave/time is requesting a value on a non-allowed timestep.

Fix for fix store/state not computed at compatible time

Fixes generate their values on specific timesteps. Fix store/state is requesting a value on a non-allowed timestep.

Fix for fix vector not computed at compatible time

Fixes generate their values on specific timesteps. Fix vector is requesting a value on a non-allowed timestep.

Fix freeze requires atom attribute torque

The atom style defined does not have this attribute.

Fix gcmc and fix shake not using same molecule template ID

Self-explanatory.

Fix gcmc atom has charge, but atom style does not

Self-explanatory.

Fix gcmc cannot exchange individual atoms belonging to a molecule

This is an error since you should not delete only one atom of a molecule. The user has specified atomic (non-molecular) gas exchanges, but an atom belonging to a molecule could be deleted.

Fix gcmc does not (yet) work with atom_style template

Self-explanatory.

Fix gcmc molecule command requires that atoms have molecule attributes

Should not choose the gcmc molecule feature if no molecules are being simulated. The general molecule flag is off, but gcmc’s molecule flag is on.

Fix gcmc molecule has charges, but atom style does not

Self-explanatory.

Fix gcmc molecule must have atom types

The defined molecule does not specify atom types.

Fix gcmc molecule must have coordinates

The defined molecule does not specify coordinates.

Fix gcmc molecule template ID must be same as atom_style template ID

When using atom_style template, you cannot insert molecules that are not in that template.

Fix gcmc put atom outside box

This should not normally happen. Contact the developers.

Fix gcmc ran out of available atom IDs

See the setting for tagint in the src/lmptype.h file.

Fix gcmc ran out of available molecule IDs

See the setting for tagint in the src/lmptype.h file.

Fix gcmc region cannot be dynamic

Only static regions can be used with fix gcmc.

Fix gcmc region does not support a bounding box

Not all regions represent bounded volumes. You cannot use such a region with the fix gcmc command.

Fix gcmc region extends outside simulation box

Self-explanatory.

Fix gcmc shake fix does not exist

Self-explanatory.

Fix gld c coefficients must be >= 0

Self-explanatory.

Fix gld needs more prony series coefficients

Self-explanatory.

Fix gld prony terms must be > 0

Self-explanatory.

Fix gld series type must be pprony for now

Self-explanatory.

Fix gld start temperature must be >= 0

Self-explanatory.

Fix gld stop temperature must be >= 0

Self-explanatory.

Fix gld tau coefficients must be > 0

Self-explanatory.

Fix heat group has no atoms

Self-explanatory.

Fix heat kinetic energy of an atom went negative

This will cause the velocity rescaling about to be performed by fix heat to be invalid.

Fix heat kinetic energy went negative

This will cause the velocity rescaling about to be performed by fix heat to be invalid.

Fix in variable not computed at compatible time

Fixes generate their values on specific timesteps. The variable is requesting the values on a non-allowed timestep.

Fix langevin angmom is not yet implemented with kokkos

This option is not yet available.

Fix langevin angmom requires atom style ellipsoid

Self-explanatory.

Fix langevin angmom requires extended particles

This fix option cannot be used with point particles.

Fix langevin gjf and respa are not compatible

Self-explanatory.

Fix langevin gjf cannot have period equal to dt/2

If the period is equal to dt/2 then division by zero will happen.

Fix langevin gjf should come before fix nve

Self-explanatory.

Fix langevin gjf with tbias is not yet implemented with kokkos

This option is not yet available.

Fix langevin omega is not yet implemented with kokkos

This option is not yet available.

Fix langevin omega requires atom style sphere

Self-explanatory.

Fix langevin omega requires extended particles

One of the particles has radius 0.0.

Fix langevin period must be > 0.0

The time window for temperature relaxation must be > 0

Fix langevin variable returned negative temperature

Self-explanatory.

Fix momentum group has no atoms

Self-explanatory.

Fix move cannot define z or vz variable for 2d problem

Self-explanatory.

Fix move cannot rotate aroung non z-axis for 2d problem

Self-explanatory.

Fix move cannot set linear z motion for 2d problem

Self-explanatory.

Fix move cannot set wiggle z motion for 2d problem

Self-explanatory.

Fix msst compute ID does not compute potential energy

Self-explanatory.

Fix msst compute ID does not compute pressure

Self-explanatory.

Fix msst compute ID does not compute temperature

Self-explanatory.

Fix msst requires a periodic box

Self-explanatory.

Fix msst tscale must satisfy 0 <= tscale < 1

Self-explanatory.

Fix npt/nph has tilted box too far in one step - periodic cell is too far from equilibrium state

Self-explanatory. The change in the box tilt is too extreme on a short timescale.

Fix nve/asphere requires extended particles

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

Fix nve/asphere/noforce requires atom style ellipsoid

Self-explanatory.

Fix nve/asphere/noforce requires extended particles

One of the particles is not an ellipsoid.

Fix nve/body requires atom style body

Self-explanatory.

Fix nve/body requires bodies

This fix can only be used for particles that are bodies.

Fix nve/line can only be used for 2d simulations

Self-explanatory.

Fix nve/line requires atom style line

Self-explanatory.

Fix nve/line requires line particles

Self-explanatory.

Fix nve/sphere dipole requires atom attribute mu

An atom style with this attribute is needed.

Fix nve/sphere requires atom style sphere

Self-explanatory.

Fix nve/sphere requires extended particles

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

Fix nve/tri can only be used for 3d simulations

Self-explanatory.

Fix nve/tri requires atom style tri

Self-explanatory.

Fix nve/tri requires tri particles

Self-explanatory.

Fix nvt/nph/npt asphere requires extended particles

The shape setting for a particle in the fix group has shape = 0.0, which means it is a point particle.

Fix nvt/nph/npt body requires bodies

Self-explanatory.

Fix nvt/nph/npt sphere requires atom style sphere

Self-explanatory.

Fix nvt/npt/nph damping parameters must be > 0.0

Self-explanatory.

Fix nvt/npt/nph dilate group ID does not exist

Self-explanatory.

Fix nvt/sphere requires extended particles

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

Fix orient/fcc file open failed

The fix orient/fcc command could not open a specified file.

The fix orient/fcc command could not read the needed parameters from a specified file.

Fix orient/fcc found self twice

The neighbor lists used by fix orient/fcc are messed up. If this error occurs, it is likely a bug, so send an email to the developers.

Fix peri neigh does not exist

Somehow a fix that the pair style defines has been deleted.

Fix pour and fix rigid/small not using same molecule template ID

Self-explanatory.

Fix pour and fix shake not using same molecule template ID

Self-explanatory.

Fix pour insertion count per timestep is 0

Self-explanatory.

Fix pour molecule must have atom types

The defined molecule does not specify atom types.

Fix pour molecule must have coordinates

The defined molecule does not specify coordinates.

Fix pour molecule template ID must be same as atom style template ID

When using atom_style template, you cannot pour molecules that are not in that template.

Fix pour polydisperse fractions do not sum to 1.0

Self-explanatory.

Fix pour region ID does not exist

Self-explanatory.

Fix pour region cannot be dynamic

Only static regions can be used with fix pour.

Fix pour region does not support a bounding box

Not all regions represent bounded volumes. You cannot use such a region with the fix pour command.

Fix pour requires atom attributes radius, rmass

The atom style defined does not have these attributes.

Fix pour rigid fix does not exist

Self-explanatory.

Fix pour shake fix does not exist

Self-explanatory.

Fix press/berendsen damping parameters must be > 0.0

Self-explanatory.

Fix property/atom cannot specify mol twice

Self-explanatory.

Fix property/atom cannot specify q twice

Self-explanatory.

Fix property/atom mol when atom_style already has molecule attribute

Self-explanatory.

Fix property/atom q when atom_style already has charge attribute

Self-explanatory.

Fix property/atom vector name already exists

The name for an integer or floating-point vector must be unique.

Fix qeq has negative upper Taper radius cutoff

Self-explanatory.

Fix qeq/comb group has no atoms

Self-explanatory.

Fix qeq/comb requires atom attribute q

An atom style with charge must be used to perform charge equilibration.

Fix qeq/dynamic group has no atoms

Self-explanatory.

Fix qeq/dynamic requires atom attribute q

Self-explanatory.

Fix qeq/fire group has no atoms

Self-explanatory.

Fix qeq/fire requires atom attribute q

Self-explanatory.

Fix qeq/point group has no atoms

Self-explanatory.

Fix qeq/point has insufficient QEq matrix size

Occurs when number of neighbor atoms for an atom increased too much during a run. Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and re-compile.

Fix qeq/point requires atom attribute q

Self-explanatory.

Fix qeq/shielded group has no atoms

Self-explanatory.

Fix qeq/shielded has insufficient QEq matrix size

Occurs when number of neighbor atoms for an atom increased too much during a run. Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and re-compile.

Fix qeq/shielded requires atom attribute q

Self-explanatory.

Fix qeq/slater could not extract params from pair coul/streitz

This should not happen unless pair coul/streitz has been altered.

Fix qeq/slater group has no atoms

Self-explanatory.

Fix qeq/slater has insufficient QEq matrix size

Occurs when number of neighbor atoms for an atom increased too much during a run. Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and re-compile.

Fix qeq/slater requires atom attribute q

Self-explanatory.

Fix reax/bonds numbonds > nsbmax_most

The limit of the number of bonds expected by the ReaxFF force field was exceeded.

Fix recenter group has no atoms

Self-explanatory.

Fix restrain requires an atom map, see atom_modify

Self-explanatory.

Fix rigid atom has non-zero image flag in a non-periodic dimension

Image flags for non-periodic dimensions should not be set.

Fix rigid file has no lines

Self-explanatory.

Fix rigid langevin period must be > 0.0

Self-explanatory.

Fix rigid molecule requires atom attribute molecule

Self-explanatory.

Fix rigid npt/nph dilate group ID does not exist

Self-explanatory.

Fix rigid npt/nph does not yet allow triclinic box

This is a current restriction in LAMMPS.

Fix rigid npt/nph period must be > 0.0

Self-explanatory.

Fix rigid npt/small t_chain should not be less than 1

Self-explanatory.

Fix rigid npt/small t_order must be 3 or 5

Self-explanatory.

Fix rigid nvt/npt/nph damping parameters must be > 0.0

Self-explanatory.

Fix rigid nvt/small t_chain should not be less than 1

Self-explanatory.

Fix rigid nvt/small t_iter should not be less than 1

Self-explanatory.

Fix rigid nvt/small t_order must be 3 or 5

Self-explanatory.

Fix rigid xy torque cannot be on for 2d simulation

Self-explanatory.

Fix rigid z force cannot be on for 2d simulation

Self-explanatory.

Fix rigid/npt period must be > 0.0

Self-explanatory.

Fix rigid/npt temperature order must be 3 or 5

Self-explanatory.

Fix rigid/npt/small period must be > 0.0

Self-explanatory.

Fix rigid/nvt period must be > 0.0

Self-explanatory.

Fix rigid/nvt temperature order must be 3 or 5

Self-explanatory.

Fix rigid/nvt/small period must be > 0.0

Self-explanatory.

Fix rigid/small atom has non-zero image flag in a non-periodic dimension

Image flags for non-periodic dimensions should not be set.

Fix rigid/small langevin period must be > 0.0

Self-explanatory.

Fix rigid/small molecule must have atom types

The defined molecule does not specify atom types.

Fix rigid/small molecule must have coordinates

The defined molecule does not specify coordinates.

Fix rigid/small npt/nph period must be > 0.0

Self-explanatory.

Fix rigid/small nvt/npt/nph damping parameters must be > 0.0

Self-explanatory.

Fix rigid/small nvt/npt/nph dilate group ID does not exist

Self-explanatory.

Fix rigid/small requires an atom map, see atom_modify

Self-explanatory.

Fix rigid/small requires atom attribute molecule

Self-explanatory.

The principal moments of inertia computed for a rigid body are not within the required tolerances.

Fix shake cannot be used with minimization

Cannot use fix shake while doing an energy minimization since it turns off bonds that should contribute to the energy.

Fix shake molecule template must have shake info

The defined molecule does not specify SHAKE information.

Fix spring couple group ID does not exist

Self-explanatory.

Fix srd can only currently be used with comm_style brick

This is a current restriction in LAMMPS.

Fix srd lamda must be >= 0.6 of SRD grid size

This is a requirement for accuracy reasons.

Fix srd no-slip requires atom attribute torque

This is because the SRD collisions will impart torque to the solute particles.

Fix srd requires SRD particles all have same mass

Self-explanatory.

Fix srd requires ghost atoms store velocity

Use the comm_modify vel yes command to enable this.

Fix srd requires newton pair on

Self-explanatory.

Fix store/state compute array is accessed out-of-range

Self-explanatory.

Fix store/state compute does not calculate a per-atom array

The compute calculates a per-atom vector.

Fix store/state compute does not calculate a per-atom vector

The compute calculates a per-atom vector.

Fix store/state compute does not calculate per-atom values

Computes that calculate global or local quantities cannot be used with fix store/state.

Fix store/state fix array is accessed out-of-range

Self-explanatory.

Fix store/state fix does not calculate a per-atom array

The fix calculates a per-atom vector.

Fix store/state fix does not calculate a per-atom vector

The fix calculates a per-atom array.

Fix store/state fix does not calculate per-atom values

Fixes that calculate global or local quantities cannot be used with fix store/state.

Fix store/state for atom property that isn’t allocated

Self-explanatory.

Fix store/state variable is not atom-style variable

Only atom-style variables calculate per-atom quantities.

Fix temp/berendsen period must be > 0.0

Self-explanatory.

Fix temp/berendsen variable returned negative temperature

Self-explanatory.

Fix temp/csld is not compatible with fix rattle or fix shake

These two commands cannot currently be used together with fix temp/csld.

Fix temp/csld variable returned negative temperature

Self-explanatory.

Fix temp/csvr variable returned negative temperature

Self-explanatory.

Fix temp/rescale variable returned negative temperature

Self-explanatory.

Fix tfmc displacement length must be > 0

Self-explanatory.

Fix tfmc is not compatible with fix shake

These two commands cannot currently be used together.

Fix tfmc temperature must be > 0

Self-explanatory.

Fix thermal/conductivity swap value must be positive

Self-explanatory.

Fix tmd must come after integration fixes

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.

Fix ttm electron temperatures must be > 0.0

Self-explanatory.

Fix ttm electronic_density must be > 0.0

Self-explanatory.

Fix ttm electronic_specific_heat must be > 0.0

Self-explanatory.

Fix ttm electronic_thermal_conductivity must be >= 0.0

Self-explanatory.

Fix ttm gamma_p must be > 0.0

Self-explanatory.

Fix ttm gamma_s must be >= 0.0

Self-explanatory.

Fix ttm number of nodes must be > 0

Self-explanatory.

Fix ttm v_0 must be >= 0.0

Self-explanatory.

Fix used in compute chunk/atom not computed at compatible time

The chunk/atom compute cannot query the output of the fix on a timestep it is needed.

Fix used in compute reduce not computed at compatible time

Fixes generate their values on specific timesteps. Compute reduce is requesting a value on a non-allowed timestep.

Fix used in compute slice not computed at compatible time

Fixes generate their values on specific timesteps. Compute slice is requesting a value on a non-allowed timestep.

Fix vector cannot set output array intensive/extensive from these inputs

The inputs to the command have conflicting intensive/extensive attributes. You need to use more than one fix vector command.

Fix vector compute does not calculate a scalar

Self-explanatory.

Fix vector compute does not calculate a vector

Self-explanatory.

Fix vector compute vector is accessed out-of-range

Self-explanatory.

Fix vector fix does not calculate a scalar

Self-explanatory.

Fix vector fix does not calculate a vector

Self-explanatory.

Fix vector fix vector is accessed out-of-range

Self-explanatory.

Fix vector variable is not equal-style variable

Self-explanatory.

Fix viscosity swap value must be positive

Self-explanatory.

Fix viscosity vtarget value must be positive

Self-explanatory.

Fix wall cutoff <= 0.0

Self-explanatory.

Fix wall/colloid requires atom style sphere

Self-explanatory.

Fix wall/colloid requires extended particles

One of the particles has radius 0.0.

Fix wall/gran is incompatible with Pair style

Must use a granular pair style to define the parameters needed for this fix.

Fix wall/gran requires atom style sphere

Self-explanatory.

Fix wall/piston command only available at zlo

The face keyword must be zlo.

Fix wall/region colloid requires atom style sphere

Self-explanatory.

Fix wall/region colloid requires extended particles

One of the particles has radius 0.0.

Fix wall/region cutoff <= 0.0

Self-explanatory.

Fix_modify pressure ID does not compute pressure

The compute ID assigned to the fix must compute pressure.

Fix_modify temperature ID does not compute temperature

The compute ID assigned to the fix must compute temperature.

For triclinic deformation, specified target stress must be hydrostatic

Triclinic pressure control is allowed using the tri keyword, but non-hydrostatic pressure control can not be used in this case.

Found no restart file matching pattern

When using a “*” in the restart file name, no matching file was found.

GPU library not compiled for this accelerator

Self-explanatory.

GPU package does not (yet) work with atom_style template

Self-explanatory.

GPU particle split must be set to 1 for this pair style.

For this pair style, you cannot run part of the force calculation on the host. See the package command.

GPUs are requested but Kokkos has not been compiled for CUDA

Re-compile Kokkos with CUDA support to use GPUs.

Ghost velocity forward comm not yet implemented with Kokkos

This is a current restriction.

Gmask function in equal-style variable formula

Gravity changed since fix pour was created

The gravity vector defined by fix gravity must be static.

Gravity must point in -y to use with fix pour in 2d

Self-explanatory.

Gravity must point in -z to use with fix pour in 3d

Self-explanatory.

Grmask function in equal-style variable formula

Group ID does not exist

A group ID used in the group command does not exist.

Group ID in variable formula does not exist

Self-explanatory.

Group all cannot be made dynamic

This operation is not allowed.

Group command before simulation box is defined

The group command cannot be used before a read_data, read_restart, or create_box command.

Group dynamic cannot reference itself

Self-explanatory.

Group dynamic parent group cannot be dynamic

Self-explanatory.

Group dynamic parent group does not exist

Self-explanatory.

Group region ID does not exist

A region ID used in the group command does not exist.

If read_dump purges it cannot replace or trim

These operations are not compatible. See the read_dump doc page for details.

Illegal … command

Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line.

Illegal COMB parameter

One or more of the coefficients defined in the potential file is invalid.

Illegal COMB3 parameter

One or more of the coefficients defined in the potential file is invalid.

Illegal Stillinger-Weber parameter

One or more of the coefficients defined in the potential file is invalid.

Illegal Tersoff parameter

One or more of the coefficients defined in the potential file is invalid.

Illegal Vashishta parameter

One or more of the coefficients defined in the potential file is invalid.

Illegal compute voronoi/atom command (occupation and (surface or edges))

Self-explanatory.

Illegal coul/streitz parameter

One or more of the coefficients defined in the potential file is invalid.

Illegal dump_modify sfactor value (must be > 0.0)

Self-explanatory.

Illegal dump_modify tfactor value (must be > 0.0)

Self-explanatory.

Illegal fix gcmc gas mass <= 0

The computed mass of the designated gas molecule or atom type was less than or equal to zero.

Illegal fix tfmc random seed

Seeds can only be nonzero positive integers.

Illegal fix wall/piston velocity

The piston velocity must be positive.

Illegal integrate style

Self-explanatory.

Illegal nb3b/harmonic parameter

One or more of the coefficients defined in the potential file is invalid.

Illegal number of angle table entries

There must be at least 2 table entries.

Illegal number of bond table entries

There must be at least 2 table entries.

Illegal number of pair table entries

There must be at least 2 table entries.

Illegal or unset periodicity in restart

This error should not normally occur unless the restart file is invalid.

Illegal range increment value

The increment must be >= 1.

Illegal simulation box

The lower bound of the simulation box is greater than the upper bound.

Illegal size double vector read requested

This error should not normally occur unless the restart file is invalid.

Illegal size integer vector read requested

This error should not normally occur unless the restart file is invalid.

Illegal size string or corrupt restart

This error should not normally occur unless the restart file is invalid.

Imageint setting in lmptype.h is invalid

Imageint must be as large or larger than smallint.

Imageint setting in lmptype.h is not compatible

Format of imageint stored in restart file is not consistent with LAMMPS version you are running. See the settings in src/lmptype.h

Improper atom missing in delete_bonds

The delete_bonds command cannot find one or more atoms in a particular improper on a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid improper.

Improper atom missing in set command

The set command cannot find one or more atoms in a particular improper on a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid improper.

Improper atoms %d %d %d %d missing on proc %d at step %ld

One or more of 4 atoms needed to compute a particular improper are missing on this processor. Typically this is because the pairwise cutoff is set too short or the improper has blown apart and an atom is too far away.

Improper atoms missing on proc %d at step %ld

One or more of 4 atoms needed to compute a particular improper are missing on this processor. Typically this is because the pairwise cutoff is set too short or the improper has blown apart and an atom is too far away.

Improper coeff for hybrid has invalid style

Improper style hybrid uses another improper style as one of its coefficients. The improper style used in the improper_coeff command or read from a restart file is not recognized.

Improper coeffs are not set

No improper coefficients have been assigned in the data file or via the improper_coeff command.

Improper style hybrid cannot have hybrid as an argument

Self-explanatory.

Improper style hybrid cannot have none as an argument

Self-explanatory.

Improper style hybrid cannot use same improper style twice

Self-explanatory.

Improper_coeff command before improper_style is defined

Coefficients cannot be set in the data file or via the improper_coeff command until an improper_style has been assigned.

Improper_coeff command before simulation box is defined

The improper_coeff command cannot be used before a read_data, read_restart, or create_box command.

Improper_coeff command when no impropers allowed

The chosen atom style does not allow for impropers to be defined.

Improper_style command when no impropers allowed

The chosen atom style does not allow for impropers to be defined.

Impropers assigned incorrectly

Impropers read in from the data file were not assigned correctly to atoms. This means there is something invalid about the topology definitions.

Impropers defined but no improper types

The data file header lists improper but no improper types.

Incompatible KIM Simulator Model

The requested KIM Simulator Model was defined for a different MD code and thus is not compatible with LAMMPS.

Incompatible units for KIM Simulator Model

The selected unit style is not compatible with the requested KIM Simulator Model.

Incomplete use of variables in create_atoms command

The var and set options must be used together.

Inconsistent iparam/jparam values in fix bond/create command

If itype and jtype are the same, then their maxbond and newtype settings must also be the same.

Inconsistent line segment in data file

The end points of the line segment are not equal distances from the center point which is the atom coordinate.

Inconsistent triangle in data file

The centroid of the triangle as defined by the corner points is not the atom coordinate.

Inconsistent use of finite-size particles by molecule template molecules

Not all of the molecules define a radius for their constituent particles.

Incorrect # of floating-point values in Bodies section of data file

See doc page for body style.

Incorrect # of integer values in Bodies section of data file

See doc page for body style.

Incorrect %s format in data file

A section of the data file being read by fix property/atom does not have the correct number of values per line.

Incorrect SNAP parameter file

The file cannot be parsed correctly, check its internal syntax.

Incorrect args for angle coefficients

Self-explanatory. Check the input script or data file.

Incorrect args for bond coefficients

Self-explanatory. Check the input script or data file.

Incorrect args for dihedral coefficients

Self-explanatory. Check the input script or data file.

Incorrect args for improper coefficients

Self-explanatory. Check the input script or data file.

Incorrect args for pair coefficients

Self-explanatory. Check the input script or data file.

Incorrect args in pair_style command

Self-explanatory.

Incorrect atom format in data file

Number of values per atom line in the data file is not consistent with the atom style.

Incorrect atom format in neb file

The number of fields per line is not what expected.

Incorrect bonus data format in data file

See the read_data doc page for a description of how various kinds of bonus data must be formatted for certain atom styles.

Incorrect boundaries with slab Ewald

Must have periodic x,y dimensions and non-periodic z dimension to use 2d slab option with Ewald.

Incorrect boundaries with slab EwaldDisp

Must have periodic x,y dimensions and non-periodic z dimension to use 2d slab option with Ewald.

Incorrect boundaries with slab PPPM

Must have periodic x,y dimensions and non-periodic z dimension to use 2d slab option with PPPM.

Incorrect boundaries with slab PPPMDisp

Must have periodic x,y dimensions and non-periodic z dimension to use 2d slab option with pppm/disp.

Incorrect conversion in format string

A format style variable was not using either a %f, a %g, or a %e conversion. Or an immediate variable with format suffix was not using either a %f, a %g or a %e conversion in the format suffix.

Incorrect element names in ADP potential file

The element names in the ADP file do not match those requested.

Incorrect element names in EAM potential file

The element names in the EAM file do not match those requested.

Incorrect format of … section in data file

Number or type of values per line in the given section of the data file is not consistent with the requirements for this section.

Incorrect format in COMB potential file

Incorrect number of words per line in the potential file.

Incorrect format in COMB3 potential file

Incorrect number of words per line in the potential file.

Incorrect format in MEAM potential file

Incorrect number of words per line in the potential file.

Incorrect format in SNAP coefficient file

Incorrect number of words per line in the coefficient file.

Incorrect format in SNAP parameter file

Incorrect number of words per line in the parameter file.

Incorrect format in Stillinger-Weber potential file

Incorrect number of words per line in the potential file.

Incorrect format in TMD target file

Format of file read by fix tmd command is incorrect.

Incorrect format in Tersoff potential file

Incorrect number of words per line in the potential file.

Incorrect format in Vashishta potential file

Incorrect number of words per line in the potential file.

Incorrect format in coul/streitz potential file

Incorrect number of words per line in the potential file.

Incorrect format in nb3b/harmonic potential file

Incorrect number of words per line in the potential file.

Incorrect integer value in Bodies section of data file

See doc page for body style.

Incorrect multiplicity arg for dihedral coefficients

Self-explanatory. Check the input script or data file.

Incorrect number of elements in potential file

Self-explanatory.

Incorrect rigid body format in fix rigid file

The number of fields per line is not what expected.

Incorrect rigid body format in fix rigid/small file

The number of fields per line is not what expected.

Incorrect sign arg for dihedral coefficients

Self-explanatory. Check the input script or data file.

Incorrect table format check for element types

Self-explanatory.

Incorrect velocity format in data file

Each atom style defines a format for the Velocity section of the data file. The read-in lines do not match.

Incorrect weight arg for dihedral coefficients

Self-explanatory. Check the input script or data file.

Index between variable brackets must be positive

Self-explanatory.

Indexed per-atom vector in variable formula without atom map

Accessing a value from an atom vector requires the ability to lookup an atom index, which is provided by an atom map. An atom map does not exist (by default) for non-molecular problems. Using the atom_modify map command will force an atom map to be created.

Initial temperatures not all set in fix ttm

Self-explanatory.

Input line quote not followed by white-space

An end quote must be followed by white-space.

Insertion region extends outside simulation box

Self-explanatory.

Insufficient Jacobi rotations for POEMS body

Eigensolve for rigid body was not sufficiently accurate.

Insufficient Jacobi rotations for body nparticle

Eigensolve for rigid body was not sufficiently accurate.

Insufficient Jacobi rotations for rigid body

Eigensolve for rigid body was not sufficiently accurate.

Insufficient Jacobi rotations for rigid molecule

Eigensolve for rigid body was not sufficiently accurate.

Insufficient Jacobi rotations for triangle

The calculation of the inertia tensor of the triangle failed. This should not happen if it is a reasonably shaped triangle.

Insufficient memory on accelerator

There is insufficient memory on one of the devices specified for the gpu package

Internal error in atom_style body

This error should not occur. Contact the developers.

Invalid -reorder N value

Self-explanatory.

Invalid Angles section in molecule file

Self-explanatory.

Invalid Bonds section in molecule file

Self-explanatory.

Invalid Boolean syntax in if command

Self-explanatory.

Invalid Charges section in molecule file

Self-explanatory.

Invalid Coords section in molecule file

Self-explanatory.

Invalid Diameters section in molecule file

Self-explanatory.

Invalid Dihedrals section in molecule file

Self-explanatory.

Invalid Impropers section in molecule file

Self-explanatory.

Invalid Kokkos command-line args

Self-explanatory. See Section 2.7 of the manual for details.

Invalid LAMMPS restart file

The file does not appear to be a LAMMPS restart file since it doesn’t contain the correct magic string at the beginning.

Invalid Masses section in molecule file

Self-explanatory.

Invalid REAX atom type

There is a mis-match between LAMMPS atom types and the elements listed in the ReaxFF force field file.

Invalid Special Bond Counts section in molecule file

Self-explanatory.

Invalid Types section in molecule file

Self-explanatory.

Invalid angle count in molecule file

Self-explanatory.

Invalid angle table length

Length must be 2 or greater.

Invalid angle type in Angles section of data file

Angle type must be positive integer and within range of specified angle types.

Invalid angle type in Angles section of molecule file

Self-explanatory.

Invalid angle type index for fix shake

Self-explanatory.

Invalid args for non-hybrid pair coefficients

“NULL” is only supported in pair_coeff calls when using pair hybrid

Invalid argument to factorial %d

N must be >= 0 and <= 167, otherwise the factorial result is too large.

Invalid atom ID in %s section of data file

An atom in a section of the data file being read by fix property/atom has an invalid atom ID that is <= 0 or > the maximum existing atom ID.

Invalid atom ID in Angles section of data file

Atom IDs must be positive integers and within range of defined atoms.

Invalid atom ID in Angles section of molecule file

Self-explanatory.

Invalid atom ID in Atoms section of data file

Atom IDs must be positive integers.

Invalid atom ID in Bodies section of data file

Atom IDs must be positive integers and within range of defined atoms.

Invalid atom ID in Bonds section of data file

Atom IDs must be positive integers and within range of defined atoms.

Invalid atom ID in Bonds section of molecule file

Self-explanatory.

Invalid atom ID in Bonus section of data file

Atom IDs must be positive integers and within range of defined atoms.

Invalid atom ID in Dihedrals section of data file

Atom IDs must be positive integers and within range of defined atoms.

Invalid atom ID in Impropers section of data file

Atom IDs must be positive integers and within range of defined atoms.

Invalid atom ID in Velocities section of data file

Atom IDs must be positive integers and within range of defined atoms.

Invalid atom ID in dihedrals section of molecule file

Self-explanatory.

Invalid atom ID in impropers section of molecule file

Self-explanatory.

Invalid atom ID in variable file

Self-explanatory.

Invalid atom IDs in neb file

Invalid atom diameter in molecule file

Diameters must be >= 0.0.

Invalid atom mass for fix shake

Mass specified in fix shake command must be > 0.0.

Invalid atom mass in molecule file

Masses must be > 0.0.

Invalid atom type in Atoms section of data file

Atom types must range from 1 to specified # of types.

Invalid atom type in create_atoms command

The create_box command specified the range of valid atom types. An invalid type is being requested.

Invalid atom type in create_atoms mol command

The atom types in the defined molecule are added to the value specified in the create_atoms command, as an offset. The final value for each atom must be between 1 to N, where N is the number of atom types.

Invalid atom type in fix atom/swap command

The atom type specified in the atom/swap command does not exist.

Invalid atom type in fix bond/create command

Self-explanatory.

Invalid atom type in fix deposit command

Self-explanatory.

Invalid atom type in fix deposit mol command

The atom types in the defined molecule are added to the value specified in the create_atoms command, as an offset. The final value for each atom must be between 1 to N, where N is the number of atom types.

Invalid atom type in fix gcmc command

The atom type specified in the gcmc command does not exist.

Invalid atom type in fix pour command

Self-explanatory.

Invalid atom type in fix pour mol command

The atom types in the defined molecule are added to the value specified in the create_atoms command, as an offset. The final value for each atom must be between 1 to N, where N is the number of atom types.

Invalid atom type in molecule file

Atom types must range from 1 to specified # of types.

Invalid atom type in neighbor exclusion list

Atom types must range from 1 to Ntypes inclusive.

Invalid atom type index for fix shake

Atom types must range from 1 to Ntypes inclusive.

Invalid atom types in pair_write command

Atom types must range from 1 to Ntypes inclusive.

Invalid atom vector in variable formula

The atom vector is not recognized.

Invalid atom_style body command

No body style argument was provided.

Invalid atom_style command

Self-explanatory.

Invalid attribute in dump custom command

Self-explanatory.

Invalid attribute in dump local command

Self-explanatory.

Invalid attribute in dump modify command

Self-explanatory.

Invalid basis setting in create_atoms command

The basis index must be between 1 to N where N is the number of basis atoms in the lattice. The type index must be between 1 to N where N is the number of atom types.

Invalid basis setting in fix append/atoms command

The basis index must be between 1 to N where N is the number of basis atoms in the lattice. The type index must be between 1 to N where N is the number of atom types.

Invalid bin bounds in compute chunk/atom

The lo/hi values are inconsistent.

Invalid bin bounds in fix ave/spatial

The lo/hi values are inconsistent.

Invalid body nparticle command

Arguments in atom-style command are not correct.

Invalid bond count in molecule file

Self-explanatory.

Invalid bond table length

Length must be 2 or greater.

Invalid bond type in Bonds section of data file

Bond type must be positive integer and within range of specified bond types.

Invalid bond type in Bonds section of molecule file

Self-explanatory.

Invalid bond type in create_bonds command

Self-explanatory.

Invalid bond type in fix bond/break command

Self-explanatory.

Invalid bond type in fix bond/create command

Self-explanatory.

Invalid bond type index for fix shake

Self-explanatory. Check the fix shake command in the input script.

Invalid coeffs for this dihedral style

Cannot set class 2 coeffs in data file for this dihedral style.

Invalid color in dump_modify command

The specified color name was not in the list of recognized colors. See the dump_modify doc page.

Invalid color map min/max values

The min/max values are not consistent with either each other or with values in the color map.

Invalid command-line argument

One or more command-line arguments is invalid. Check the syntax of the command you are using to launch LAMMPS.

Invalid compute ID in variable formula

The compute is not recognized.

Invalid create_atoms rotation vector for 2d model

The rotation vector can only have a z component.

Invalid custom OpenCL parameter string.

There are not enough or too many parameters in the custom string for package GPU.

Invalid cutoff in comm_modify command

Specified cutoff must be >= 0.0.

Invalid cutoffs in pair_write command

Inner cutoff must be larger than 0.0 and less than outer cutoff.

Invalid d1 or d2 value for pair colloid coeff

Neither d1 or d2 can be < 0.

Invalid data file section: Angle Coeffs

Atom style does not allow angles.

Invalid data file section: AngleAngle Coeffs

Atom style does not allow impropers.

Invalid data file section: AngleAngleTorsion Coeffs

Atom style does not allow dihedrals.

Invalid data file section: AngleTorsion Coeffs

Atom style does not allow dihedrals.

Invalid data file section: Angles

Atom style does not allow angles.

Invalid data file section: Bodies

Atom style does not allow bodies.

Invalid data file section: Bond Coeffs

Atom style does not allow bonds.

Invalid data file section: BondAngle Coeffs

Atom style does not allow angles.

Invalid data file section: BondBond Coeffs

Atom style does not allow angles.

Invalid data file section: BondBond13 Coeffs

Atom style does not allow dihedrals.

Invalid data file section: Bonds

Atom style does not allow bonds.

Invalid data file section: Dihedral Coeffs

Atom style does not allow dihedrals.

Invalid data file section: Dihedrals

Atom style does not allow dihedrals.

Invalid data file section: Ellipsoids

Atom style does not allow ellipsoids.

Invalid data file section: EndBondTorsion Coeffs

Atom style does not allow dihedrals.

Invalid data file section: Improper Coeffs

Atom style does not allow impropers.

Invalid data file section: Impropers

Atom style does not allow impropers.

Invalid data file section: Lines

Atom style does not allow lines.

Invalid data file section: MiddleBondTorsion Coeffs

Atom style does not allow dihedrals.

Invalid data file section: Triangles

Atom style does not allow triangles.

The value must be between 0 and 1 inclusive.

Invalid density in Atoms section of data file

Density value cannot be <= 0.0.

Invalid density in set command

Density must be > 0.0.

Invalid diameter in set command

Self-explanatory.

Invalid dihedral count in molecule file

Self-explanatory.

Invalid dihedral type in Dihedrals section of data file

Dihedral type must be positive integer and within range of specified dihedral types.

Invalid dihedral type in dihedrals section of molecule file

Self-explanatory.

Invalid dipole length in set command

Self-explanatory.

Invalid displace_atoms rotate axis for 2d

Axis must be in z direction.

Invalid dump dcd filename

Filenames used with the dump dcd style cannot be binary or compressed or cause multiple files to be written.

Invalid dump frequency

Dump frequency must be 1 or greater.

Invalid dump image element name

The specified element name was not in the standard list of elements. See the dump_modify doc page.

Invalid dump image filename

The file produced by dump image cannot be binary and must be for a single processor.

Invalid dump image persp value

Persp value must be >= 0.0.

Invalid dump image theta value

Theta must be between 0.0 and 180.0 inclusive.

Invalid dump image zoom value

Zoom value must be > 0.0.

Invalid dump movie filename

The file produced by dump movie cannot be binary or compressed and must be a single file for a single processor.

Invalid dump xtc filename

Filenames used with the dump xtc style cannot be binary or compressed or cause multiple files to be written.

Invalid dump xyz filename

Filenames used with the dump xyz style cannot be binary or cause files to be written by each processor.

Invalid dump_modify threshold operator

Operator keyword used for threshold specification in not recognized.

Invalid entry in -reorder file

Self-explanatory.

Invalid fix ID in variable formula

The fix is not recognized.

Invalid fix ave/time off column

Self-explanatory.

Invalid fix box/relax command for a 2d simulation

Fix box/relax styles involving the z dimension cannot be used in a 2d simulation.

Invalid fix box/relax command pressure settings

If multiple dimensions are coupled, those dimensions must be specified.

Invalid fix box/relax pressure settings

Settings for coupled dimensions must be the same.

Invalid fix nvt/npt/nph command for a 2d simulation

Cannot control z dimension in a 2d model.

Invalid fix nvt/npt/nph command pressure settings

If multiple dimensions are coupled, those dimensions must be specified.

Invalid fix nvt/npt/nph pressure settings

Settings for coupled dimensions must be the same.

Invalid fix press/berendsen for a 2d simulation

The z component of pressure cannot be controlled for a 2d model.

Invalid fix press/berendsen pressure settings

Settings for coupled dimensions must be the same.

Invalid fix qeq parameter file

Element index > number of atom types.

Invalid fix rigid npt/nph command for a 2d simulation

Cannot control z dimension in a 2d model.

Invalid fix rigid npt/nph command pressure settings

If multiple dimensions are coupled, those dimensions must be specified.

Invalid fix rigid/small npt/nph command for a 2d simulation

Cannot control z dimension in a 2d model.

Invalid fix rigid/small npt/nph command pressure settings

If multiple dimensions are coupled, those dimensions must be specified.

Invalid flag in force field section of restart file

Unrecognized entry in restart file.

Invalid flag in header section of restart file

Unrecognized entry in restart file.

Invalid flag in peratom section of restart file

The format of this section of the file is not correct.

Invalid flag in type arrays section of restart file

Unrecognized entry in restart file.

Invalid frequency in temper command

Nevery must be > 0.

Invalid group ID in neigh_modify command

A group ID used in the neigh_modify command does not exist.

Invalid group function in variable formula

Group function is not recognized.

Invalid group in comm_modify command

Self-explanatory.

Invalid image up vector

Up vector cannot be (0,0,0).

Invalid immediate variable

Syntax of immediate value is incorrect.

Invalid improper count in molecule file

Self-explanatory.

Invalid improper type in Impropers section of data file

Improper type must be positive integer and within range of specified improper types.

Invalid improper type in impropers section of molecule file

Self-explanatory.

Invalid index for non-body particles in compute body/local command

Only indices 1,2,3 can be used for non-body particles.

Invalid index in compute body/local command

Self-explanatory.

Invalid is_active() function in variable formula

Self-explanatory.

Invalid is_available() function in variable formula

Self-explanatory.

Invalid is_defined() function in variable formula

Self-explanatory.

Invalid keyword in angle table parameters

Self-explanatory.

Invalid keyword in bond table parameters

Self-explanatory.

Invalid keyword in compute angle/local command

Self-explanatory.

Invalid keyword in compute bond/local command

Self-explanatory.

Invalid keyword in compute dihedral/local command

Self-explanatory.

Invalid keyword in compute improper/local command

Self-explanatory.

Invalid keyword in compute pair/local command

Self-explanatory.

Invalid keyword in compute property/atom command

Self-explanatory.

Invalid keyword in compute property/chunk command

Self-explanatory.

Invalid keyword in compute property/local command

Self-explanatory.

Invalid keyword in dump cfg command

Self-explanatory.

Invalid keyword in pair table parameters

Keyword used in list of table parameters is not recognized.

Invalid length in set command

Self-explanatory.

Invalid mass in set command

Self-explanatory.

Invalid mass line in data file

Self-explanatory.

Invalid mass value

Self-explanatory.

Invalid math function in variable formula

Self-explanatory.

Invalid math/group/special function in variable formula

Self-explanatory.

Invalid option in lattice command for non-custom style

Certain lattice keywords are not supported unless the lattice style is “custom”.

Invalid order of forces within respa levels

For respa, ordering of force computations within respa levels must obey certain rules. E.g. bonds cannot be compute less frequently than angles, pairwise forces cannot be computed less frequently than kspace, etc.

Invalid pair table cutoff

Cutoffs in pair_coeff command are not valid with read-in pair table.

Invalid pair table length

Length of read-in pair table is invalid

Invalid param file for fix qeq/shielded

Invalid value of gamma.

Invalid param file for fix qeq/slater

Zeta value is 0.0.

Invalid partitions in processors part command

Valid partitions are numbered 1 to N and the sender and receiver cannot be the same partition.

Invalid python command

Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line.

Invalid radius in Atoms section of data file

Invalid random number seed in fix ttm command

Random number seed must be > 0.

Invalid random number seed in set command

Random number seed must be > 0.

Invalid replace values in compute reduce

Self-explanatory.

Invalid rigid body ID in fix rigid file

The ID does not match the number of an existing ID of rigid bodies that are defined by the fix rigid command.

Invalid rigid body ID in fix rigid/small file

The ID does not match the number of an existing ID of rigid bodies that are defined by the fix rigid/small command.

Invalid run command N value

The number of timesteps must fit in a 32-bit integer. If you want to run for more steps than this, perform multiple shorter runs.

Invalid run command start/stop value

Self-explanatory.

Invalid run command upto value

Self-explanatory.

Invalid seed for Marsaglia random # generator

The initial seed for this random number generator must be a positive integer less than or equal to 900 million.

Invalid seed for Park random # generator

The initial seed for this random number generator must be a positive integer.

Invalid shake angle type in molecule file

Self-explanatory.

Invalid shake atom in molecule file

Self-explanatory.

Invalid shake bond type in molecule file

Self-explanatory.

Invalid shake flag in molecule file

Self-explanatory.

Invalid shape in Ellipsoids section of data file

Self-explanatory.

Invalid shape in Triangles section of data file

Two or more of the triangle corners are duplicate points.

Invalid shape in set command

Self-explanatory.

Invalid shear direction for fix wall/gran

Self-explanatory.

Invalid special atom index in molecule file

Self-explanatory.

Invalid special function in variable formula

Self-explanatory.

Invalid style in pair_write command

Self-explanatory. Check the input script.

Invalid syntax in variable formula

Self-explanatory.

Invalid t_event in prd command

Self-explanatory.

The value must be greater than 0.

Invalid template atom in Atoms section of data file

The atom indices must be between 1 to N, where N is the number of atoms in the template molecule the atom belongs to.

Invalid template index in Atoms section of data file

The template indices must be between 1 to N, where N is the number of molecules in the template.

Invalid thermo keyword in variable formula

The keyword is not recognized.

For 3-body potentials on the GPU, the threads_per_atom setting cannot be greater than 4 for NVIDIA GPUs.

Invalid timestep reset for fix ave/atom

Resetting the timestep has invalidated the sequence of timesteps this fix needs to process.

Invalid timestep reset for fix ave/chunk

Resetting the timestep has invalidated the sequence of timesteps this fix needs to process.

Invalid timestep reset for fix ave/correlate

Resetting the timestep has invalidated the sequence of timesteps this fix needs to process.

Invalid timestep reset for fix ave/histo

Resetting the timestep has invalidated the sequence of timesteps this fix needs to process.

Invalid timestep reset for fix ave/spatial

Resetting the timestep has invalidated the sequence of timesteps this fix needs to process.

Invalid timestep reset for fix ave/time

Resetting the timestep has invalidated the sequence of timesteps this fix needs to process.

The value must be greater than 0.0.

Invalid type for mass set

Mass command must set a type from 1-N where N is the number of atom types.

Invalid use of library file() function

This function is called through the library interface. This error should not occur. Contact the developers if it does.

Invalid value in set command

The value specified for the setting is invalid, likely because it is too small or too large.

Invalid variable evaluation in variable formula

A variable used in a formula could not be evaluated.

Invalid variable in next command

Self-explanatory.

Invalid variable name

Variable name used in an input script line is invalid.

Invalid variable name in variable formula

Variable name is not recognized.

Invalid variable style in special function next

Only file-style or atomfile-style variables can be used with next().

Invalid variable style with next command

Variable styles equal and world cannot be used in a next command.

Invalid volume in set command

Volume must be > 0.0.

Invalid wiggle direction for fix wall/gran

Self-explanatory.

Invoked angle equil angle on angle style none

Self-explanatory.

Invoked angle single on angle style none

Self-explanatory.

Invoked bond equil distance on bond style none

Self-explanatory.

Invoked bond single on bond style none

Self-explanatory.

Invoked pair single on pair style none

A command (e.g. a dump) attempted to invoke the single() function on a pair style none, which is illegal. You are probably attempting to compute per-atom quantities with an undefined pair style.

Invoking coulombic in pair style lj/coul requires atom attribute q

The atom style defined does not have this attribute.

Invoking coulombic in pair style lj/long/dipole/long requires atom attribute q

The atom style defined does not have these attributes.

KIM Simulator Model has no Model definition

There is no model definition (key: model-defn) in the KIM Simulator Model. Please contact the OpenKIM database maintainers to verify and potentially correct this.

KOKKOS package does not yet support comm_style tiled

Self-explanatory.

KOKKOS package requires a kokkos enabled atom_style

Self-explanatory.

KSpace accuracy must be > 0

The kspace accuracy designated in the input must be greater than zero.

KSpace accuracy too large to estimate G vector

Reduce the accuracy request or specify gewald explicitly via the kspace_modify command.

KSpace accuracy too low

Requested accuracy must be less than 1.0.

KSpace solver requires a pair style

No pair style is defined.

KSpace style does not yet support triclinic geometries

The specified kspace style does not allow for non-orthogonal simulation boxes.

KSpace style has not yet been set

Cannot use kspace_modify command until a kspace style is set.

KSpace style is incompatible with Pair style

Setting a kspace style requires that a pair style with matching long-range Coulombic or dispersion components be used.

Keyword %s in MEAM parameter file not recognized

Self-explanatory.

Kokkos has been compiled for CUDA but no GPUs are requested

One or more GPUs must be used when Kokkos is compiled for CUDA.

Kspace_modify mesh parameter must be all zero or all positive

Valid kspace mesh parameters are >0. The code will try to auto-detect suitable values when all three mesh sizes are set to zero (the default).

Kspace_modify mesh/disp parameter must be all zero or all positive

Valid kspace mesh/disp parameters are >0. The code will try to auto-detect suitable values when all three mesh sizes are set to zero and the required accuracy via force/disp/real as well as force/disp/kspace is set.

Kspace style does not support compute group/group

Self-explanatory.

Kspace style pppm/disp/tip4p requires newton on

Self-explanatory.

Kspace style pppm/tip4p requires newton on

Self-explanatory.

Kspace style requires atom attribute q

The atom style defined does not have these attributes.

Kspace_modify eigtol must be smaller than one

Self-explanatory.

LAMMPS is not built with Python embedded

This is done by including the PYTHON package before LAMMPS is built. This is required to use python-style variables.

LAMMPS unit_style lj not supported by KIM models

Self-explanatory. Check the input script or data file.

LJ6 off not supported in pair_style buck/long/coul/long

Self-explanatory.

Label wasn’t found in input script

Self-explanatory.

Lattice orient vectors are not orthogonal

The three specified lattice orientation vectors must be mutually orthogonal.

Lattice orient vectors are not right-handed

The three specified lattice orientation vectors must create a right-handed coordinate system such that a1 cross a2 = a3.

Lattice primitive vectors are collinear

The specified lattice primitive vectors do not for a unit cell with non-zero volume.

Lattice settings are not compatible with 2d simulation

One or more of the specified lattice vectors has a non-zero z component.

Lattice spacings are invalid

Each x,y,z spacing must be > 0.

Lattice style incompatible with simulation dimension

2d simulation can use sq, sq2, or hex lattice. 3d simulation can use sc, bcc, or fcc lattice.

Log of zero/negative value in variable formula

Self-explanatory.

Lost atoms via balance: original %ld current %ld

This should not occur. Report the problem to the developers.

Lost atoms: original %ld current %ld

Lost atoms are checked for each time thermo output is done. See the thermo_modify lost command for options. Lost atoms usually indicate bad dynamics, e.g. atoms have been blown far out of the simulation box, or moved further than one processor’s sub-domain away before reneighboring.

MEAM library error %d

A call to the MEAM Fortran library returned an error.

MPI_LMP_BIGINT and bigint in lmptype.h are not compatible

The size of the MPI datatype does not match the size of a bigint.

MPI_LMP_TAGINT and tagint in lmptype.h are not compatible

The size of the MPI datatype does not match the size of a tagint.

MSM can only currently be used with comm_style brick

This is a current restriction in LAMMPS.

MSM grid is too large

The global MSM grid is larger than OFFSET in one or more dimensions. OFFSET is currently set to 16384. You likely need to decrease the requested accuracy.

MSM order must be 4, 6, 8, or 10

This is a limitation of the MSM implementation in LAMMPS: the MSM order can only be 4, 6, 8, or 10.

Mass command before simulation box is defined

The mass command cannot be used before a read_data, read_restart, or create_box command.

Matrix factorization to split dispersion coefficients failed

This should not normally happen. Contact the developers.

Min_style command before simulation box is defined

The min_style command cannot be used before a read_data, read_restart, or create_box command.

Minimization could not find thermo_pe compute

This compute is created by the thermo command. It must have been explicitly deleted by a uncompute command.

Minimize command before simulation box is defined

The minimize command cannot be used before a read_data, read_restart, or create_box command.

Mismatched brackets in variable

Self-explanatory.

Mismatched compute in variable formula

A compute is referenced incorrectly or a compute that produces per-atom values is used in an equal-style variable formula.

Mismatched fix in variable formula

A fix is referenced incorrectly or a fix that produces per-atom values is used in an equal-style variable formula.

Mismatched variable in variable formula

A variable is referenced incorrectly or an atom-style variable that produces per-atom values is used in an equal-style variable formula.

Modulo 0 in variable formula

Self-explanatory.

Molecule IDs too large for compute chunk/atom

The IDs must not be larger than can be stored in a 32-bit integer since chunk IDs are 32-bit integers.

Molecule auto special bond generation overflow

Counts exceed maxspecial setting for other atoms in system.

Molecule file has angles but no nangles setting

Self-explanatory.

Molecule file has body params but no setting for them

Self-explanatory.

Molecule file has bonds but no nbonds setting

Self-explanatory.

Molecule file has dihedrals but no ndihedrals setting

Self-explanatory.

Molecule file has impropers but no nimpropers setting

Self-explanatory.

Molecule file has no Body Doubles section

Self-explanatory.

Molecule file has no Body Integers section

Self-explanatory.

Molecule file has special flags but no bonds

Self-explanatory.

Molecule file needs both Special Bond sections

Self-explanatory.

Molecule file requires atom style body

Self-explanatory.

Molecule file shake flags not before shake atoms

The order of the two sections is important.

Molecule file shake flags not before shake bonds

The order of the two sections is important.

Molecule file shake info is incomplete

All 3 SHAKE sections are needed.

Molecule file special list does not match special count

The number of values in an atom’s special list does not match count.

Molecule file z center-of-mass must be 0.0 for 2d

Self-explanatory.

Molecule file z coord must be 0.0 for 2d

Self-explanatory.

Molecule natoms must be 1 for body particle

Self-explanatory.

Molecule sizescale must be 1.0 for body particle

Self-explanatory.

Molecule template ID for atom_style template does not exist

Self-explanatory.

Molecule template ID for create_atoms does not exist

Self-explanatory.

Molecule template ID for fix deposit does not exist

Self-explanatory.

Molecule template ID for fix gcmc does not exist

Self-explanatory.

Molecule template ID for fix pour does not exist

Self-explanatory.

Molecule template ID for fix rigid/small does not exist

Self-explanatory.

Molecule template ID for fix shake does not exist

Self-explanatory.

Molecule template ID must be alphanumeric or underscore characters

Self-explanatory.

Molecule topology/atom exceeds system topology/atom

The number of bonds, angles, etc per-atom in the molecule exceeds the system setting. See the create_box command for how to specify these values.

Molecule topology type exceeds system topology type

The number of bond, angle, etc types in the molecule exceeds the system setting. See the create_box command for how to specify these values.

More than one fix deform

Only one fix deform can be defined at a time.

More than one fix freeze

Only one of these fixes can be defined, since the granular pair potentials access it.

More than one fix shake

Only one fix shake can be defined.

Mu not allowed when not using semi-grand in fix atom/swap command

Self-explanatory.

Must define angle_style before Angle Coeffs

Must use an angle_style command before reading a data file that defines Angle Coeffs.

Must define angle_style before BondAngle Coeffs

Must use an angle_style command before reading a data file that defines Angle Coeffs.

Must define angle_style before BondBond Coeffs

Must use an angle_style command before reading a data file that defines Angle Coeffs.

Must define bond_style before Bond Coeffs

Must use a bond_style command before reading a data file that defines Bond Coeffs.

Must define dihedral_style before AngleAngleTorsion Coeffs

Must use a dihedral_style command before reading a data file that defines AngleAngleTorsion Coeffs.

Must define dihedral_style before AngleTorsion Coeffs

Must use a dihedral_style command before reading a data file that defines AngleTorsion Coeffs.

Must define dihedral_style before BondBond13 Coeffs

Must use a dihedral_style command before reading a data file that defines BondBond13 Coeffs.

Must define dihedral_style before Dihedral Coeffs

Must use a dihedral_style command before reading a data file that defines Dihedral Coeffs.

Must define dihedral_style before EndBondTorsion Coeffs

Must use a dihedral_style command before reading a data file that defines EndBondTorsion Coeffs.

Must define dihedral_style before MiddleBondTorsion Coeffs

Must use a dihedral_style command before reading a data file that defines MiddleBondTorsion Coeffs.

Must define improper_style before AngleAngle Coeffs

Must use an improper_style command before reading a data file that defines AngleAngle Coeffs.

Must define improper_style before Improper Coeffs

Must use an improper_style command before reading a data file that defines Improper Coeffs.

Must define pair_style before Pair Coeffs

Must use a pair_style command before reading a data file that defines Pair Coeffs.

Must define pair_style before PairIJ Coeffs

Must use a pair_style command before reading a data file that defines PairIJ Coeffs.

Must have more than one processor partition to temper

Cannot use the temper command with only one processor partition. Use the -partition command-line option.

The Atoms section of a data file must come before an Angles section.

The Atoms section of a data file must come before a Bodies section.

The Atoms section of a data file must come before a Bonds section.

The Atoms section of a data file must come before a Dihedrals section.

The Atoms section of a data file must come before a Ellipsoids section.

The Atoms section of a data file must come before an Impropers section.

The Atoms section of a data file must come before a Lines section.

The Atoms section of a data file must come before a Triangles section.

The Atoms section of a data file must come before a Velocities section.

Must re-specify non-restarted pair style (xxx) after read_restart

For pair styles, that do not store their settings in a restart file, it must be defined with a new ‘pair_style’ command after read_restart.

Must set both respa inner and outer

Cannot use just the inner or outer option with respa without using the other.

Must set number of threads via package omp command

Because you are using the USER-OMP package, set the number of threads via its settings, not by the pair_style snap nthreads setting.

Must shrink-wrap piston boundary

The boundary style of the face where the piston is applied must be of type s (shrink-wrapped).

Must specify a region in fix deposit

The region keyword must be specified with this fix.

Must specify a region in fix pour

Self-explanatory.

Must specify at least 2 types in fix atom/swap command

Self-explanatory.

Must use ‘kim_style init’ command before simulation box is defined

Self-explanatory.

Must use ‘kim_style define’ command after simulation box is defined

Self-explanatory.

Must use ‘kim_style init’ command before ‘kim_style define’

Self-explanatory.

Must use ‘kspace_modify pressure/scalar no’ for rRESPA with kspace_style MSM

The kspace scalar pressure option cannot (yet) be used with rRESPA.

Must use ‘kspace_modify pressure/scalar no’ for tensor components with kspace_style msm

Otherwise MSM will compute only a scalar pressure. See the kspace_modify command for details on this setting.

Must use ‘kspace_modify pressure/scalar no’ to obtain per-atom virial with kspace_style MSM

The kspace scalar pressure option cannot be used to obtain per-atom virial.

Must use ‘kspace_modify pressure/scalar no’ with GPU MSM Pair styles

The kspace scalar pressure option is not (yet) compatible with GPU MSM Pair styles.

Must use ‘kspace_modify pressure/scalar no’ with kspace_style msm/cg

The kspace scalar pressure option is not compatible with kspace_style msm/cg.

Must use -in switch with multiple partitions

A multi-partition simulation cannot read the input script from stdin. The -in command-line option must be used to specify a file.

Must use Kokkos half/thread or full neighbor list with threads or GPUs

Using Kokkos half-neighbor lists with threading is not allowed.

Must use a block or cylinder region with fix pour

Self-explanatory.

Must use a block region with fix pour for 2d simulations

Self-explanatory.

Must use a bond style with TIP4P potential

TIP4P potentials assume bond lengths in water are constrained by a fix shake command.

Must use a molecular atom style with fix poems molecule

Self-explanatory.

Must use a z-axis cylinder region with fix pour

Self-explanatory.

Must use an angle style with TIP4P potential

TIP4P potentials assume angles in water are constrained by a fix shake command.

Must use atom map style array with Kokkos

See the atom_modify map command.

Must use atom style with molecule IDs with fix bond/swap

Self-explanatory.

Must use pair_style comb or comb3 with fix qeq/comb

Self-explanatory.

Must use variable energy with fix addforce

Must define an energy variable when applying a dynamic force during minimization.

Must use variable energy with fix efield

You must define an energy when performing a minimization with a variable E-field.

NEB command before simulation box is defined

Self-explanatory.

NEB requires damped dynamics minimizer

Use a different minimization style.

NEB requires use of fix neb

Self-explanatory.

NL ramp in wall/piston only implemented in zlo for now

The ramp keyword can only be used for piston applied to face zlo.

Need nswaptypes mu values in fix atom/swap command

Self-explanatory.

Needed bonus data not in data file

Some atom styles require bonus data. See the read_data doc page for details.

Needed molecular topology not in data file

The header of the data file indicated bonds, angles, etc would be included, but they are not present.

Neigh_modify exclude molecule requires atom attribute molecule

Self-explanatory.

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 inconsistent. If the delay setting is non-zero, then it must be a multiple of the every setting.

Neighbor include group not allowed with ghost neighbors

This is a current restriction within LAMMPS.

Neighbor list overflow, boost neigh_modify one

There are too many neighbors of a single atom. Use the neigh_modify command to increase the max number of neighbors allowed for one atom. You may also want to boost the page size.

Neighbor multi not yet enabled for ghost neighbors

This is a current restriction within LAMMPS.

Neighbor multi not yet enabled for granular

Self-explanatory.

Neighbor multi not yet enabled for rRESPA

Self-explanatory.

Neighbor page size must be >= 10x the one atom setting

This is required to prevent wasting too much memory.

New atom IDs exceed maximum allowed ID

See the setting for tagint in the src/lmptype.h file.

New bond exceeded bonds per atom in create_bonds See the read_data command for info on using the “extra/bond/per/atom” keyword to allow for additional bonds to be formed

New bond exceeded bonds per atom in fix bond/create

See the read_data command for info on using the “extra/bond/per/atom” keyword to allow for additional bonds to be formed

New bond exceeded special list size in fix bond/create

See the “read_data extra/special/per/atom” command (or the “create_box extra/special/per/atom” command) for info on how to leave space in the special bonds list to allow for additional bonds to be formed.

Newton bond change after simulation box is defined

The newton command cannot be used to change the newton bond value after a read_data, read_restart, or create_box command.

Next command must list all universe and uloop variables

This is to insure they stay in sync.

No Kspace style defined for compute group/group

Self-explanatory.

No OpenMP support compiled in

An OpenMP flag is set, but LAMMPS was not built with OpenMP support.

No angle style is defined for compute angle/local

Self-explanatory.

No angles allowed with this atom style

Self-explanatory.

No atoms in data file

The header of the data file indicated that atoms would be included, but they are not present.

No basis atoms in lattice

Basis atoms must be defined for lattice style user.

No bodies allowed with this atom style

Self-explanatory. Check data file.

No bond style is defined for compute bond/local

Self-explanatory.

No bonds allowed with this atom style

Self-explanatory.

No box information in dump. You have to use ‘box no’

Self-explanatory.

No count or invalid atom count in molecule file

The number of atoms must be specified.

No dihedral style is defined for compute dihedral/local

Self-explanatory.

No dihedrals allowed with this atom style

Self-explanatory.

No dump custom arguments specified

The dump custom command requires that atom quantities be specified to output to dump file.

No dump local arguments specified

Self-explanatory.

No ellipsoids allowed with this atom style

Self-explanatory. Check data file.

No fix gravity defined for fix pour

Gravity is required to use fix pour.

No improper style is defined for compute improper/local

Self-explanatory.

No impropers allowed with this atom style

Self-explanatory.

No input values for fix ave/spatial

Self-explanatory.

No lines allowed with this atom style

Self-explanatory. Check data file.

No matching element in ADP potential file

The ADP potential file does not contain elements that match the requested elements.

No matching element in EAM potential file

The EAM potential file does not contain elements that match the requested elements.

No molecule topology allowed with atom style template

The data file cannot specify the number of bonds, angles, etc, because this info if inferred from the molecule templates.

No overlap of box and region for create_atoms

Self-explanatory.

No pair coul/streitz for fix qeq/slater

These commands must be used together.

No pair hbond/dreiding coefficients set

Self-explanatory.

No pair style defined for compute group/group

Cannot calculate group interactions without a pair style defined.

No pair style is defined for compute pair/local

Self-explanatory.

No pair style is defined for compute property/local

Self-explanatory.

No rigid bodies defined

The fix specification did not end up defining any rigid bodies.

No triangles allowed with this atom style

Self-explanatory. Check data file.

No values in fix ave/chunk command

Self-explanatory.

No values in fix ave/time command

Self-explanatory.

Non digit character between brackets in variable

Self-explanatory.

Non integer # of swaps in temper command

Swap frequency in temper command must evenly divide the total # of timesteps.

Non-numeric box dimensions - simulation unstable

The box size has apparently blown up.

Non-zero atom IDs with atom_modify id = no

Self-explanatory.

Non-zero read_data shift z value for 2d simulation

Self-explanatory.

Nprocs not a multiple of N for -reorder

Self-explanatory.

Number of core atoms != number of shell atoms

There must be a one-to-one pairing of core and shell atoms.

Numeric index is out of bounds

A command with an argument that specifies an integer or range of integers is using a value that is less than 1 or greater than the maximum allowed limit.

One or more Atom IDs is negative

Atom IDs must be positive integers.

One or more atom IDs is too big

The limit on atom IDs is set by the SMALLBIG, BIGBIG, SMALLSMALL setting in your LAMMPS build. See the Build settings doc page for more info.

One or more atom IDs is zero

Either all atoms IDs must be zero or none of them.

One or more atoms belong to multiple rigid bodies

Two or more rigid bodies defined by the fix rigid command cannot contain the same atom.

One or more rigid bodies are a single particle

Self-explanatory.

One or zero atoms in rigid body

Any rigid body defined by the fix rigid command must contain 2 or more atoms.

Only 2 types allowed when not using semi-grand in fix atom/swap command

Self-explanatory.

Only one cut-off allowed when requesting all long

Self-explanatory.

Only one cutoff allowed when requesting all long

Self-explanatory.

Only zhi currently implemented for fix append/atoms

Self-explanatory.

Out of range atoms - cannot compute MSM

One or more atoms are attempting to map their charge to a MSM grid point that is not owned by a processor. This is likely for one of two reasons, both of them bad. First, it may mean that an atom near the boundary of a processor’s sub-domain has moved more than 1/2 the neighbor skin distance without neighbor lists being rebuilt and atoms being migrated to new processors. This also means you may be missing pairwise interactions that need to be computed. The solution is to change the re-neighboring criteria via the neigh_modify command. The safest settings are “delay 0 every 1 check yes”. Second, it may mean that an atom has moved far outside a processor’s sub-domain or even the entire simulation box. This indicates bad physics, e.g. due to highly overlapping atoms, too large a timestep, etc.

Out of range atoms - cannot compute PPPM

One or more atoms are attempting to map their charge to a PPPM grid point that is not owned by a processor. This is likely for one of two reasons, both of them bad. First, it may mean that an atom near the boundary of a processor’s sub-domain has moved more than 1/2 the neighbor skin distance without neighbor lists being rebuilt and atoms being migrated to new processors. This also means you may be missing pairwise interactions that need to be computed. The solution is to change the re-neighboring criteria via the neigh_modify command. The safest settings are “delay 0 every 1 check yes”. Second, it may mean that an atom has moved far outside a processor’s sub-domain or even the entire simulation box. This indicates bad physics, e.g. due to highly overlapping atoms, too large a timestep, etc.

Out of range atoms - cannot compute PPPMDisp

One or more atoms are attempting to map their charge to a PPPM grid point that is not owned by a processor. This is likely for one of two reasons, both of them bad. First, it may mean that an atom near the boundary of a processor’s sub-domain has moved more than 1/2 the neighbor skin distance without neighbor lists being rebuilt and atoms being migrated to new processors. This also means you may be missing pairwise interactions that need to be computed. The solution is to change the re-neighboring criteria via the neigh_modify command. The safest settings are “delay 0 every 1 check yes”. Second, it may mean that an atom has moved far outside a processor’s sub-domain or even the entire simulation box. This indicates bad physics, e.g. due to highly overlapping atoms, too large a timestep, etc.

Overflow of allocated fix vector storage

This should not normally happen if the fix correctly calculated how long the vector will grow to. Contact the developers.

Overlapping large/large in pair colloid

This potential is infinite when there is an overlap.

Overlapping small/large in pair colloid

This potential is infinite when there is an overlap.

POEMS fix must come before NPT/NPH fix

NPT/NPH fix must be defined in input script after all poems fixes, else the fix contribution to the pressure virial is incorrect.

PPPM can only currently be used with comm_style brick

This is a current restriction in LAMMPS.

PPPM grid is too large

The global PPPM grid is larger than OFFSET in one or more dimensions. OFFSET is currently set to 4096. You likely need to decrease the requested accuracy.

PPPM grid stencil extends beyond nearest neighbor processor

This is not allowed if the kspace_modify overlap setting is no.

PPPM order < minimum allowed order

The default minimum order is 2. This can be reset by the kspace_modify minorder command.

PPPM order cannot be < 2 or > than %d

This is a limitation of the PPPM implementation in LAMMPS.

PPPMDisp Coulomb grid is too large

The global PPPM grid is larger than OFFSET in one or more dimensions. OFFSET is currently set to 4096. You likely need to decrease the requested accuracy.

PPPMDisp Dispersion grid is too large

The global PPPM grid is larger than OFFSET in one or more dimensions. OFFSET is currently set to 4096. You likely need to decrease the requested accuracy.

PPPMDisp can only currently be used with comm_style brick

This is a current restriction in LAMMPS.

PPPMDisp coulomb order cannot be greater than %d

This is a limitation of the PPPM implementation in LAMMPS.

PPPMDisp used but no parameters set, for further information please see the pppm/disp documentation

An efficient and accurate usage of the pppm/disp requires settings via the kspace_modify command. Please see the pppm/disp documentation for further instructions.

PRD command before simulation box is defined

The prd command cannot be used before a read_data, read_restart, or create_box command.

PRD nsteps must be multiple of t_event

Self-explanatory.

PRD t_corr must be multiple of t_event

Self-explanatory.

Package command after simulation box is defined

The package command cannot be used after a read_data, read_restart, or create_box command.

Package gpu command without GPU package installed

The GPU package must be installed via “make yes-gpu” before LAMMPS is built.

Package intel command without USER-INTEL package installed

The USER-INTEL package must be installed via “make yes-user-intel” before LAMMPS is built.

Package kokkos command without KOKKOS package enabled

The KOKKOS package must be installed via “make yes-kokkos” before LAMMPS is built, and the “-k on” must be used to enable the package.

Package omp command without USER-OMP package installed

The USER-OMP package must be installed via “make yes-user-omp” before LAMMPS is built.

Pair body requires atom style body

Self-explanatory.

Pair body requires body style nparticle

This pair style is specific to the nparticle body style.

Pair brownian requires atom style sphere

Self-explanatory.

Pair brownian requires extended particles

One of the particles has radius 0.0.

Pair brownian requires monodisperse particles

All particles must be the same finite size.

Pair brownian/poly requires atom style sphere

Self-explanatory.

Pair brownian/poly requires extended particles

One of the particles has radius 0.0.

Pair brownian/poly requires newton pair off

Self-explanatory.

Pair coeff for hybrid has invalid style

Style in pair coeff must have been listed in pair_style command.

Pair coul/wolf requires atom attribute q

The atom style defined does not have this attribute.

Pair cutoff < Respa interior cutoff

One or more pairwise cutoffs are too short to use with the specified rRESPA cutoffs.

Pair dipole/cut requires atom attributes q, mu, torque

The atom style defined does not have these attributes.

Pair dipole/cut/gpu requires atom attributes q, mu, torque

The atom style defined does not have this attribute.

Pair dipole/long requires atom attributes q, mu, torque

The atom style defined does not have these attributes.

Pair dipole/sf/gpu requires atom attributes q, mu, torque

The atom style defined does not one or more of these attributes.

Pair distance < table inner cutoff

Two atoms are closer together than the pairwise table allows.

Pair distance > table outer cutoff

Two atoms are further apart than the pairwise table allows.

Pair dpd requires ghost atoms store velocity

Use the comm_modify vel yes command to enable this.

Pair gayberne epsilon a,b,c coeffs are not all set

Each atom type involved in pair_style gayberne must have these 3 coefficients set at least once.

Pair gayberne requires atom style ellipsoid

Self-explanatory.

Pair gayberne requires atoms with same type have same shape

Self-explanatory.

Pair gayberne/gpu requires atom style ellipsoid

Self-explanatory.

Pair gayberne/gpu requires atoms with same type have same shape

Self-explanatory.

Pair granular requires atom attributes radius, rmass

The atom style defined does not have these attributes.

Pair granular requires ghost atoms store velocity

Use the comm_modify vel yes command to enable this.

Pair granular with shear history requires newton pair off

This is a current restriction of the implementation of pair granular styles with history.

Pair hybrid single calls do not support per sub-style special bond values

Self-explanatory.

Pair hybrid sub-style does not support single call

You are attempting to invoke a single() call on a pair style that doesn’t support it.

Pair hybrid sub-style is not used

No pair_coeff command used a sub-style specified in the pair_style command.

Pair inner cutoff < Respa interior cutoff

One or more pairwise cutoffs are too short to use with the specified rRESPA cutoffs.

Pair inner cutoff >= Pair outer cutoff

The specified cutoffs for the pair style are inconsistent.

Pair line/lj requires atom style line

Self-explanatory.

Pair lj/long/dipole/long requires atom attributes mu, torque

The atom style defined does not have these attributes.

Pair lubricate requires atom style sphere

Self-explanatory.

Pair lubricate requires ghost atoms store velocity

Use the comm_modify vel yes command to enable this.

Pair lubricate requires monodisperse particles

All particles must be the same finite size.

Pair lubricate/poly requires atom style sphere

Self-explanatory.

Pair lubricate/poly requires extended particles

One of the particles has radius 0.0.

Pair lubricate/poly requires ghost atoms store velocity

Use the comm_modify vel yes command to enable this.

Pair lubricate/poly requires newton pair off

Self-explanatory.

Pair lubricateU requires atom style sphere

Self-explanatory.

Pair lubricateU requires ghost atoms store velocity

Use the comm_modify vel yes command to enable this.

Pair lubricateU requires monodisperse particles

All particles must be the same finite size.

Pair lubricateU/poly requires ghost atoms store velocity

Use the comm_modify vel yes command to enable this.

Pair lubricateU/poly requires newton pair off

Self-explanatory.

Pair peri lattice is not identical in x, y, and z

The lattice defined by the lattice command must be cubic.

Pair peri requires a lattice be defined

Use the lattice command for this purpose.

Pair peri requires an atom map, see atom_modify

Even for atomic systems, an atom map is required to find Peridynamic bonds. Use the atom_modify command to define one.

Pair resquared epsilon a,b,c coeffs are not all set

Self-explanatory.

Pair resquared epsilon and sigma coeffs are not all set

Self-explanatory.

Pair resquared requires atom style ellipsoid

Self-explanatory.

Pair resquared requires atoms with same type have same shape

Self-explanatory.

Pair resquared/gpu requires atom style ellipsoid

Self-explanatory.

Pair resquared/gpu requires atoms with same type have same shape

Self-explanatory.

Pair style AIREBO requires atom IDs

This is a requirement to use the AIREBO potential.

Pair style AIREBO requires newton pair on

See the newton command. This is a restriction to use the AIREBO potential.

Pair style BOP requires atom IDs

This is a requirement to use the BOP potential.

Pair style BOP requires newton pair on

See the newton command. This is a restriction to use the BOP potential.

Pair style COMB requires atom IDs

This is a requirement to use the AIREBO potential.

Pair style COMB requires atom attribute q

Self-explanatory.

Pair style COMB requires newton pair on

See the newton command. This is a restriction to use the COMB potential.

Pair style COMB3 requires atom IDs

This is a requirement to use the COMB3 potential.

Pair style COMB3 requires atom attribute q

Self-explanatory.

Pair style COMB3 requires newton pair on

See the newton command. This is a restriction to use the COMB3 potential.

Pair style LCBOP requires atom IDs

This is a requirement to use the LCBOP potential.

Pair style LCBOP requires newton pair on

See the newton command. This is a restriction to use the Tersoff potential.

Pair style MEAM requires newton pair on

See the newton command. This is a restriction to use the MEAM potential.

Pair style SNAP requires newton pair on

See the newton command. This is a restriction to use the SNAP potential.

Pair style Stillinger-Weber requires atom IDs

This is a requirement to use the SW potential.

Pair style Stillinger-Weber requires newton pair on

See the newton command. This is a restriction to use the SW potential.

Pair style Tersoff requires atom IDs

This is a requirement to use the Tersoff potential.

Pair style Tersoff requires newton pair on

See the newton command. This is a restriction to use the Tersoff potential.

Pair style Vashishta requires atom IDs

This is a requirement to use the Vashishta potential.

Pair style Vashishta requires newton pair on

See the newton command. This is a restriction to use the Vashishta potential.

Pair style bop requires comm ghost cutoff at least 3x larger than %g

Use the communicate ghost command to set this. See the pair bop doc page for more details.

Pair style born/coul/long requires atom attribute q

An atom style that defines this attribute must be used.

Pair style born/coul/long/gpu requires atom attribute q

The atom style defined does not have this attribute.

Pair style born/coul/wolf requires atom attribute q

The atom style defined does not have this attribute.

Pair style buck/coul/cut requires atom attribute q

The atom style defined does not have this attribute.

Pair style buck/coul/long requires atom attribute q

The atom style defined does not have these attributes.

Pair style buck/coul/long/gpu requires atom attribute q

The atom style defined does not have this attribute.

Pair style buck/long/coul/long requires atom attribute q

The atom style defined does not have this attribute.

Pair style coul/cut requires atom attribute q

The atom style defined does not have these attributes.

Pair style coul/cut/gpu requires atom attribute q

The atom style defined does not have this attribute.

Pair style coul/debye/gpu requires atom attribute q

The atom style defined does not have this attribute.

Pair style coul/dsf requires atom attribute q

The atom style defined does not have this attribute.

Pair style coul/dsf/gpu requires atom attribute q

The atom style defined does not have this attribute.

Pair style coul/long/gpu requires atom attribute q

The atom style defined does not have these attributes.

Pair style coul/streitz requires atom attribute q

Self-explanatory.

Pair style does not have extra field requested by compute pair/local

The pair style does not support the pN value requested by the compute pair/local command.

Pair style does not support bond_style quartic

The pair style does not have a single() function, so it can not be invoked by bond_style quartic.

Pair style does not support compute group/group

The pair_style does not have a single() function, so it cannot be invoked by the compute group/group command.

Pair style does not support compute pair/local

The pair style does not have a single() function, so it can not be invoked by compute pair/local.

Pair style does not support compute property/local

The pair style does not have a single() function, so it can not be invoked by fix bond/swap.

Pair style does not support fix bond/swap

The pair style does not have a single() function, so it can not be invoked by fix bond/swap.

Pair style does not support pair_write

The pair style does not have a single() function, so it can not be invoked by pair write.

Pair style does not support rRESPA inner/middle/outer

You are attempting to use rRESPA options with a pair style that does not support them.

Pair style granular with history requires atoms have IDs

Atoms in the simulation do not have IDs, so history effects cannot be tracked by the granular pair potential.

Pair style hbond/dreiding requires an atom map, see atom_modify

Self-explanatory.

Pair style hbond/dreiding requires atom IDs

Self-explanatory.

Pair style hbond/dreiding requires molecular system

Self-explanatory.

Pair style hbond/dreiding requires newton pair on

See the newton command for details.

Pair style hybrid cannot have hybrid as an argument

Self-explanatory.

Pair style hybrid cannot have none as an argument

Self-explanatory.

Pair style is incompatible with KSpace style

If a pair style with a long-range Coulombic component is selected, then a kspace style must also be used.

Pair style is incompatible with TIP4P KSpace style

The pair style does not have the requires TIP4P settings.

Pair style lj/charmm/coul/charmm requires atom attribute q

The atom style defined does not have these attributes.

Pair style lj/charmm/coul/long requires atom attribute q

The atom style defined does not have these attributes.

Pair style lj/charmm/coul/long/gpu requires atom attribute q

The atom style defined does not have this attribute.

Pair style lj/class2/coul/cut requires atom attribute q

The atom style defined does not have this attribute.

Pair style lj/class2/coul/long requires atom attribute q

The atom style defined does not have this attribute.

Pair style lj/class2/coul/long/gpu requires atom attribute q

The atom style defined does not have this attribute.

Pair style lj/cut/coul/cut requires atom attribute q

The atom style defined does not have this attribute.

Pair style lj/cut/coul/cut/gpu requires atom attribute q

The atom style defined does not have this attribute.

Pair style lj/cut/coul/debye/gpu requires atom attribute q

The atom style defined does not have this attribute.

Pair style lj/cut/coul/dsf requires atom attribute q

The atom style defined does not have these attributes.

Pair style lj/cut/coul/dsf/gpu requires atom attribute q

The atom style defined does not have this attribute.

Pair style lj/cut/coul/long requires atom attribute q

The atom style defined does not have this attribute.

Pair style lj/cut/coul/long/gpu requires atom attribute q

The atom style defined does not have this attribute.

Pair style lj/cut/tip4p/cut requires atom IDs

This is a requirement to use this potential.

Pair style lj/cut/tip4p/cut requires atom attribute q

The atom style defined does not have this attribute.

Pair style lj/cut/tip4p/cut requires newton pair on

See the newton command. This is a restriction to use this potential.

Pair style lj/cut/tip4p/long requires atom IDs

There are no atom IDs defined in the system and the TIP4P potential requires them to find O,H atoms with a water molecule.

Pair style lj/cut/tip4p/long requires atom attribute q

The atom style defined does not have these attributes.

Pair style lj/cut/tip4p/long requires newton pair on

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 style lj/long/dipole/long does not currently support respa

This feature is not yet supported.

Pair style lj/long/tip4p/long requires atom IDs

There are no atom IDs defined in the system and the TIP4P potential requires them to find O,H atoms with a water molecule.

Pair style lj/long/tip4p/long requires atom attribute q

The atom style defined does not have these attributes.

Pair style lj/long/tip4p/long requires newton pair on

This is because the computation of constraint forces within a water molecule adds forces to atoms owned by other processors.

Pair style lj/sdk/coul/long/gpu requires atom attribute q

The atom style defined does not have this attribute.

Pair style nb3b/harmonic requires atom IDs

This is a requirement to use this potential.

Pair style nb3b/harmonic requires newton pair on

See the newton command. This is a restriction to use this potential.

Pair style nm/cut/coul/cut requires atom attribute q

The atom style defined does not have this attribute.

Pair style nm/cut/coul/long requires atom attribute q

The atom style defined does not have this attribute.

Pair style peri requires atom style peri

Self-explanatory.

Pair style polymorphic requires atom IDs

This is a requirement to use the polymorphic potential.

Pair style polymorphic requires newton pair on

See the newton command. This is a restriction to use the polymorphic potential.

Pair style reax requires atom IDs

This is a requirement to use the ReaxFF potential.

Pair style reax requires atom attribute q

The atom style defined does not have this attribute.

Pair style reax requires newton pair on

This is a requirement to use the ReaxFF potential.

Pair style requires a KSpace style

No kspace style is defined.

Pair style requires use of kspace_style ewald/disp

Self-explanatory.

Pair style sw/gpu requires atom IDs

This is a requirement to use this potential.

Pair style sw/gpu requires newton pair off

See the newton command. This is a restriction to use this potential.

Pair style vashishta/gpu requires atom IDs

This is a requirement to use this potential.

Pair style vashishta/gpu requires newton pair off

See the newton command. This is a restriction to use this potential.

Pair style tersoff/gpu requires atom IDs

This is a requirement to use the tersoff/gpu potential.

Pair style tersoff/gpu requires newton pair off

See the newton command. This is a restriction to use this pair style.

Pair style tip4p/cut requires atom IDs

This is a requirement to use this potential.

Pair style tip4p/cut requires atom attribute q

The atom style defined does not have this attribute.

Pair style tip4p/cut requires newton pair on

See the newton command. This is a restriction to use this potential.

Pair style tip4p/long requires atom IDs

There are no atom IDs defined in the system and the TIP4P potential requires them to find O,H atoms with a water molecule.

Pair style tip4p/long requires atom attribute q

The atom style defined does not have these attributes.

Pair style tip4p/long requires newton pair on

This is because the computation of constraint forces within a water molecule adds forces to atoms owned by other processors.

Pair table cutoffs must all be equal to use with KSpace

When using pair style table with a long-range KSpace solver, the cutoffs for all atom type pairs must all be the same, since the long-range solver starts at that cutoff.

Pair table parameters did not set N

List of pair table parameters must include N setting.

Pair tersoff/zbl requires metal or real units

This is a current restriction of this pair potential.

Pair tersoff/zbl/kk requires metal or real units

This is a current restriction of this pair potential.

Pair tri/lj requires atom style tri

Self-explanatory.

Pair yukawa/colloid requires atom style sphere

Self-explanatory.

Pair yukawa/colloid requires atoms with same type have same radius

Self-explanatory.

Pair yukawa/colloid/gpu requires atom style sphere

Self-explanatory.

PairKIM only works with 3D problems

This is a current limitation.

Pair_coeff command before pair_style is defined

Self-explanatory.

Pair_coeff command before simulation box is defined

The pair_coeff command cannot be used before a read_data, read_restart, or create_box command.

Pair_modify command before pair_style is defined

Self-explanatory.

Pair_modify special setting for pair hybrid incompatible with global special_bonds setting

Cannot override a setting of 0.0 or 1.0 or change a setting between 0.0 and 1.0.

Pair_write command before pair_style is defined

Self-explanatory.

Particle on or inside fix wall surface

Particles must be “exterior” to the wall in order for energy/force to be calculated.

Particle outside surface of region used in fix wall/region

Particles must be inside the region for energy/force to be calculated. A particle outside the region generates an error.

Per-atom compute in equal-style variable formula

Equal-style variables cannot use per-atom quantities.

Per-atom energy was not tallied on needed timestep

You are using a thermo keyword that requires potentials to have tallied energy, but they didn’t on this timestep. See the variable doc page for ideas on how to make this work.

Per-atom fix in equal-style variable formula

Equal-style variables cannot use per-atom quantities.

Per-atom virial was not tallied on needed timestep

You are using a thermo keyword that requires potentials to have tallied the virial, but they didn’t on this timestep. See the variable doc page for ideas on how to make this work.

Per-processor system is too big

The number of owned atoms plus ghost atoms on a single processor must fit in 32-bit integer.

Potential energy ID for fix neb does not exist

Self-explanatory.

Potential energy ID for fix nvt/nph/npt does not exist

A compute for potential energy must be defined.

Potential file has duplicate entry

The potential file has more than one entry for the same element.

Potential file is missing an entry

The potential file does not have a needed entry.

Power by 0 in variable formula

Self-explanatory.

Pressure ID for fix box/relax does not exist

The compute ID needed to compute pressure for the fix does not exist.

Pressure ID for fix modify does not exist

Self-explanatory.

Pressure ID for fix npt/nph does not exist

Self-explanatory.

Pressure ID for fix press/berendsen does not exist

The compute ID needed to compute pressure for the fix does not exist.

Pressure ID for fix rigid npt/nph does not exist

Self-explanatory.

Pressure ID for thermo does not exist

The compute ID needed to compute pressure for thermodynamics does not exist.

Pressure control can not be used with fix nvt

Self-explanatory.

Pressure control can not be used with fix nvt/asphere

Self-explanatory.

Pressure control can not be used with fix nvt/body

Self-explanatory.

Pressure control can not be used with fix nvt/sllod

Self-explanatory.

Pressure control can not be used with fix nvt/sphere

Self-explanatory.

Pressure control must be used with fix nph

Self-explanatory.

Pressure control must be used with fix nph/asphere

Self-explanatory.

Pressure control must be used with fix nph/body

Self-explanatory.

Pressure control must be used with fix nph/small

Self-explanatory.

Pressure control must be used with fix nph/sphere

Self-explanatory.

Pressure control must be used with fix nphug

A pressure control keyword (iso, aniso, tri, x, y, or z) must be provided.

Pressure control must be used with fix npt

Self-explanatory.

Pressure control must be used with fix npt/asphere

Self-explanatory.

Pressure control must be used with fix npt/body

Self-explanatory.

Pressure control must be used with fix npt/sphere

Self-explanatory.

Processor count in z must be 1 for 2d simulation

Self-explanatory.

Processor partitions do not match number of allocated processors

The total number of processors in all partitions must match the number of processors LAMMPS is running on.

Processors command after simulation box is defined

The processors command cannot be used after a read_data, read_restart, or create_box command.

Processors custom grid file is inconsistent

The vales in the custom file are not consistent with the number of processors you are running on or the Px,Py,Pz settings of the processors command. Or there was not a setting for every processor.

Processors grid numa and map style are incompatible

Using numa for gstyle in the processors command requires using cart for the map option.

Processors part option and grid style are incompatible

Cannot use gstyle numa or custom with the part option.

Processors twogrid requires proc count be a multiple of core count

Self-explanatory.

Pstart and Pstop must have the same value

Self-explanatory.

Python function evaluation failed

The Python function did not run successfully and/or did not return a value (if it is supposed to return a value). This is probably due to some error condition in the function.

Python function is not callable

The provided Python code was run successfully, but it not define a callable function with the required name.

Python invoke of undefined function

Cannot invoke a function that has not been previously defined.

Python variable does not match Python function

This matching is defined by the python-style variable and the python command.

Python variable has no function

No python command was used to define the function associated with the python-style variable.

QEQ with ‘newton pair off’ not supported

See the newton command. This is a restriction to use the QEQ fixes.

R0 < 0 for fix spring command

Equilibrium spring length is invalid.

RATTLE coordinate constraints are not satisfied up to desired tolerance

Self-explanatory.

RATTLE determinant = 0.0

The determinant of the matrix being solved for a single cluster specified by the fix rattle command is numerically invalid.

RATTLE failed

Certain constraints were not satisfied.

RATTLE velocity constraints are not satisfied up to desired tolerance

Self-explanatory.

It cannot be larger than the size of atom IDs, e.g. the maximum 32-bit integer.

Read dump of atom property that isn’t allocated

Self-explanatory.

Read rerun dump file timestep > specified stop

Self-explanatory.

Read restart MPI-IO input not allowed with % in filename

This is because a % signifies one file per processor and MPI-IO creates one large file for all processors.

Read_data shrink wrap did not assign all atoms correctly

This is typically because the box-size specified in the data file is large compared to the actual extent of atoms in a shrink-wrapped dimension. When LAMMPS shrink-wraps the box atoms will be lost if the processor they are re-assigned to is too far away. Choose a box size closer to the actual extent of the atoms.

Read_dump command before simulation box is defined

Self-explanatory.

Read_dump triclinic status does not match simulation

Both the dump snapshot and the current LAMMPS simulation must be using either an orthogonal or triclinic box.

Read_dump xyz fields do not have consistent scaling/wrapping

Self-explanatory.

Reading from MPI-IO filename when MPIIO package is not installed

Self-explanatory.

Reax_defs.h setting for NATDEF is too small

Edit the setting in the ReaxFF library and re-compile the library and re-build LAMMPS.

Reax_defs.h setting for NNEIGHMAXDEF is too small

Edit the setting in the ReaxFF library and re-compile the library and re-build LAMMPS.

Cannot specify a partition to be a receiver twice.

Region ID for compute chunk/atom does not exist

Self-explanatory.

Region ID for compute reduce/region does not exist

Self-explanatory.

Region ID for compute temp/region does not exist

Self-explanatory.

Region ID for dump custom does not exist

Self-explanatory.

Region ID for fix addforce does not exist

Self-explanatory.

Region ID for fix atom/swap does not exist

Self-explanatory.

Region ID for fix ave/spatial does not exist

Self-explanatory.

Region ID for fix aveforce does not exist

Self-explanatory.

Region ID for fix deposit does not exist

Self-explanatory.

Region ID for fix efield does not exist

Self-explanatory.

Region ID for fix evaporate does not exist

Self-explanatory.

Region ID for fix gcmc does not exist

Self-explanatory.

Region ID for fix heat does not exist

Self-explanatory.

Region ID for fix setforce does not exist

Self-explanatory.

Region ID for fix wall/region does not exist

Self-explanatory.

Region ID for group dynamic does not exist

Self-explanatory.

Region ID in variable formula does not exist

Self-explanatory.

Region cannot have 0 length rotation vector

Self-explanatory.

Region for fix oneway does not exist

Self-explanatory.

Region intersect region ID does not exist

Self-explanatory.

Region union or intersect cannot be dynamic

The sub-regions can be dynamic, but not the combined region.

Region union region ID does not exist

One or more of the region IDs specified by the region union command does not exist.

Replacing a fix, but new style != old style

A fix ID can be used a 2nd time, but only if the style matches the previous fix. In this case it is assumed you with to reset a fix’s parameters. This error may mean you are mistakenly re-using a fix ID when you do not intend to.

Replicate command before simulation box is defined

The replicate command cannot be used before a read_data, read_restart, or create_box command.

Replicate did not assign all atoms correctly

Atoms replicated by the replicate command were not assigned correctly to processors. This is likely due to some atom coordinates being outside a non-periodic simulation box.

Replicated system atom IDs are too big

See the setting for tagint in the src/lmptype.h file.

Replicated system is too big

See the setting for bigint in the src/lmptype.h file.

Required border comm not yet implemented with Kokkos

There are various limitations in the communication options supported by Kokkos.

Rerun command before simulation box is defined

The rerun command cannot be used before a read_data, read_restart, or create_box command.

Rerun dump file does not contain requested snapshot

Self-explanatory.

Resetting timestep size is not allowed with fix move

This is because fix move is moving atoms based on elapsed time.

Respa inner cutoffs are invalid

The first cutoff must be <= the second cutoff.

Respa levels must be >= 1

Self-explanatory.

Respa middle cutoffs are invalid

The first cutoff must be <= the second cutoff.

Restart file MPI-IO output not allowed with % in filename

This is because a % signifies one file per processor and MPI-IO creates one large file for all processors.

Restart file byte ordering is not recognized

The file does not appear to be a LAMMPS restart file since it doesn’t contain a recognized byte-ordering flag at the beginning.

Restart file byte ordering is swapped

The file was written on a machine with different byte-ordering than the machine you are reading it on. Convert it to a text data file instead, on the machine you wrote it on.

Restart file incompatible with current version

This is probably because you are trying to read a file created with a version of LAMMPS that is too old compared to the current version. Use your older version of LAMMPS and convert the restart file to a data file.

Restart file is a MPI-IO file

The file is inconsistent with the filename you specified for it.

Restart file is a multi-proc file

The file is inconsistent with the filename you specified for it.

Restart file is not a MPI-IO file

The file is inconsistent with the filename you specified for it.

Restart file is not a multi-proc file

The file is inconsistent with the filename you specified for it.

Restart variable returned a bad timestep

The variable must return a timestep greater than the current timestep.

Restrain atoms %d %d %d %d missing on proc %d at step %ld

The 4 atoms in a restrain dihedral specified by the fix restrain command are not all accessible to a processor. This probably means an atom has moved too far.

Restrain atoms %d %d %d missing on proc %d at step %ld

The 3 atoms in a restrain angle specified by the fix restrain command are not all accessible to a processor. This probably means an atom has moved too far.

Restrain atoms %d %d missing on proc %d at step %ld

The 2 atoms in a restrain bond specified by the fix restrain command are not all accessible to a processor. This probably means an atom has moved too far.

Reuse of compute ID

A compute ID cannot be used twice.

Reuse of dump ID

A dump ID cannot be used twice.

Reuse of molecule template ID

The template IDs must be unique.

Reuse of region ID

A region ID cannot be used twice.

Rigid body atoms %d %d missing on proc %d at step %ld

This means that an atom cannot find the atom that owns the rigid body it is part of, or vice versa. The solution is to use the communicate cutoff command to insure ghost atoms are acquired from far enough away to encompass the max distance printed when the fix rigid/small command was invoked.

Rigid body has degenerate moment of inertia

Fix poems will only work with bodies (collections of atoms) that have non-zero principal moments of inertia. This means they must be 3 or more non-collinear atoms, even with joint atoms removed.

Rigid fix must come before NPT/NPH fix

NPT/NPH fix must be defined in input script after all rigid fixes, else the rigid fix contribution to the pressure virial is incorrect.

Rmask function in equal-style variable formula

Run command before simulation box is defined

The run command cannot be used before a read_data, read_restart, or create_box command.

Run command start value is after start of run

Self-explanatory.

Run command stop value is before end of run

Self-explanatory.

Run_style command before simulation box is defined

The run_style command cannot be used before a read_data, read_restart, or create_box command.

SRD bin size for fix srd differs from user request

Fix SRD had to adjust the bin size to fit the simulation box. See the cubic keyword if you want this message to be an error vs warning.

SRD bins for fix srd are not cubic enough

The bin shape is not within tolerance of cubic. See the cubic keyword if you want this message to be an error vs warning.

SRD particle %d started inside big particle %d on step %ld bounce %d

See the inside keyword if you want this message to be an error vs warning.

SRD particle %d started inside wall %d on step %ld bounce %d

See the inside keyword if you want this message to be an error vs warning.

Same dimension twice in fix ave/spatial

Self-explanatory.

Sending partition in processors part command is already a sender

Cannot specify a partition to be a sender twice.

Set command before simulation box is defined

The set command cannot be used before a read_data, read_restart, or create_box command.

Set command floating point vector does not exist

Self-explanatory.

Set command integer vector does not exist

Self-explanatory.

Set command with no atoms existing

No atoms are yet defined so the set command cannot be used.

Set region ID does not exist

Region ID specified in set command does not exist.

Shake angles have different bond types

All 3-atom angle-constrained SHAKE clusters specified by the fix shake command that are the same angle type, must also have the same bond types for the 2 bonds in the angle.

Shake atoms %d %d %d %d missing on proc %d at step %ld

The 4 atoms in a single shake cluster specified by the fix shake command are not all accessible to a processor. This probably means an atom has moved too far.

Shake atoms %d %d %d missing on proc %d at step %ld

The 3 atoms in a single shake cluster specified by the fix shake command are not all accessible to a processor. This probably means an atom has moved too far.

Shake atoms %d %d missing on proc %d at step %ld

The 2 atoms in a single shake cluster specified by the fix shake command are not all accessible to a processor. This probably means an atom has moved too far.

Shake cluster of more than 4 atoms

A single cluster specified by the fix shake command can have no more than 4 atoms.

Shake clusters are connected

A single cluster specified by the fix shake command must have a single central atom with up to 3 other atoms bonded to it.

Shake determinant = 0.0

The determinant of the matrix being solved for a single cluster specified by the fix shake command is numerically invalid.

Shake fix must come before NPT/NPH fix

NPT fix must be defined in input script after SHAKE fix, else the SHAKE fix contribution to the pressure virial is incorrect.

Shear history overflow, boost neigh_modify one

There are too many neighbors of a single atom. Use the neigh_modify command to increase the max number of neighbors allowed for one atom. You may also want to boost the page size.

Small to big integers are not sized correctly

This error occurs when the sizes of smallint, imageint, tagint, bigint, as defined in src/lmptype.h are not what is expected. Contact the developers if this occurs.

Smallint setting in lmptype.h is invalid

It has to be the size of an integer.

Smallint setting in lmptype.h is not compatible

Smallint stored in restart file is not consistent with LAMMPS version you are running.

Special list size exceeded in fix bond/create

See the “read_data extra/special/per/atom” command (or the “create_box extra/special/per/atom” command) for info on how to leave space in the special bonds list to allow for additional bonds to be formed.

Species XXX is not supported by this KIM Simulator Model

The kim_style define command was referencing a species that is not present in the requested KIM Simulator Model.

Specified processors != physical processors

The 3d grid of processors defined by the processors command does not match the number of processors LAMMPS is being run on.

Specified target stress must be uniaxial or hydrostatic

Self-explanatory.

Sqrt of negative value in variable formula

Self-explanatory.

Subsequent read data induced too many angles per atom

See the extra/angle/per/atom keyword for the create_box or the read_data command to set this limit larger

Subsequent read data induced too many bonds per atom

See the extra/bond/per/atom keyword for the create_box or the read_data command to set this limit larger

Subsequent read data induced too many dihedrals per atom

See the extra/dihedral/per/atom keyword for the create_box or the read_data command to set this limit larger

Subsequent read data induced too many impropers per atom

See the extra/improper/per/atom keyword for the create_box or the read_data command to set this limit larger

Substitution for illegal variable

Input script line contained a variable that could not be substituted for.

Support for writing images in JPEG format not included

LAMMPS was not built with the -DLAMMPS_JPEG switch in the Makefile.

Support for writing images in PNG format not included

LAMMPS was not built with the -DLAMMPS_PNG switch in the Makefile.

Support for writing movies not included

LAMMPS was not built with the -DLAMMPS_FFMPEG switch in the Makefile

System in data file is too big

See the setting for bigint in the src/lmptype.h file.

System is not charge neutral, net charge = %g

The total charge on all atoms on the system is not 0.0. For some KSpace solvers this is an error.

TAD nsteps must be multiple of t_event

Self-explanatory.

TIP4P hydrogen has incorrect atom type

The TIP4P pairwise computation found an H atom whose type does not agree with the specified H type.

TIP4P hydrogen is missing

The TIP4P pairwise computation failed to find the correct H atom within a water molecule.

TMD target file did not list all group atoms

The target file for the fix tmd command did not list all atoms in the fix group.

Tad command before simulation box is defined

Self-explanatory.

Tagint setting in lmptype.h is invalid

Tagint must be as large or larger than smallint.

Tagint setting in lmptype.h is not compatible

Format of tagint stored in restart file is not consistent with LAMMPS version you are running. See the settings in src/lmptype.h

Target pressure for fix rigid/nph cannot be < 0.0

Self-explanatory.

Target pressure for fix rigid/npt/small cannot be < 0.0

Self-explanatory.

Target temperature for fix nvt/npt/nph cannot be 0.0

Self-explanatory.

Target temperature for fix rigid/npt cannot be 0.0

Self-explanatory.

Target temperature for fix rigid/npt/small cannot be 0.0

Self-explanatory.

Target temperature for fix rigid/nvt cannot be 0.0

Self-explanatory.

Target temperature for fix rigid/nvt/small cannot be 0.0

Self-explanatory.

Temper command before simulation box is defined

The temper command cannot be used before a read_data, read_restart, or create_box command.

Temperature ID for fix bond/swap does not exist

Self-explanatory.

Temperature ID for fix box/relax does not exist

Self-explanatory.

Temperature ID for fix nvt/npt does not exist

Self-explanatory.

Temperature ID for fix press/berendsen does not exist

Self-explanatory.

Temperature ID for fix rigid nvt/npt/nph does not exist

Self-explanatory.

Temperature ID for fix temp/berendsen does not exist

Self-explanatory.

Temperature ID for fix temp/csld does not exist

Self-explanatory.

Temperature ID for fix temp/csvr does not exist

Self-explanatory.

Temperature ID for fix temp/rescale does not exist

Self-explanatory.

Temperature compute degrees of freedom < 0

This should not happen if you are calculating the temperature on a valid set of atoms.

Temperature control can not be used with fix nph

Self-explanatory.

Temperature control can not be used with fix nph/asphere

Self-explanatory.

Temperature control can not be used with fix nph/body

Self-explanatory.

Temperature control can not be used with fix nph/sphere

Self-explanatory.

Temperature control must be used with fix nphug

The temp keyword must be provided.

Temperature control must be used with fix npt

Self-explanatory.

Temperature control must be used with fix npt/asphere

Self-explanatory.

Temperature control must be used with fix npt/body

Self-explanatory.

Temperature control must be used with fix npt/sphere

Self-explanatory.

Temperature control must be used with fix nvt

Self-explanatory.

Temperature control must be used with fix nvt/asphere

Self-explanatory.

Temperature control must be used with fix nvt/body

Self-explanatory.

Temperature control must be used with fix nvt/sllod

Self-explanatory.

Temperature control must be used with fix nvt/sphere

Self-explanatory.

Temperature control must not be used with fix nph/small

Self-explanatory.

Temperature for fix nvt/sllod does not have a bias

The specified compute must compute temperature with a bias.

Tempering could not find thermo_pe compute

This compute is created by the thermo command. It must have been explicitly deleted by a uncompute command.

Tempering fix ID is not defined

The fix ID specified by the temper command does not exist.

Tempering temperature fix is not valid

The fix specified by the temper command is not one that controls temperature (nvt or langevin).

This is an internal error. Contact the developers.

The package gpu command is required for gpu styles

Self-explanatory.

Thermo and fix not computed at compatible times

Fixes generate values on specific timesteps. The thermo output does not match these timesteps.

Thermo compute array is accessed out-of-range

Self-explanatory.

Thermo compute does not compute array

Self-explanatory.

Thermo compute does not compute scalar

Self-explanatory.

Thermo compute does not compute vector

Self-explanatory.

Thermo compute vector is accessed out-of-range

Self-explanatory.

Thermo custom variable cannot be indexed

Self-explanatory.

Thermo custom variable is not equal-style variable

Only equal-style variables can be output with thermodynamics, not atom-style variables.

Thermo every variable returned a bad timestep

The variable must return a timestep greater than the current timestep.

Thermo fix array is accessed out-of-range

Self-explanatory.

Thermo fix does not compute array

Self-explanatory.

Thermo fix does not compute scalar

Self-explanatory.

Thermo fix does not compute vector

Self-explanatory.

Thermo fix vector is accessed out-of-range

Self-explanatory.

Thermo keyword in variable requires thermo to use/init pe

You are using a thermo keyword in a variable that requires potential energy to be calculated, but your thermo output does not use it. Add it to your thermo output.

Thermo keyword in variable requires thermo to use/init press

You are using a thermo keyword in a variable that requires pressure to be calculated, but your thermo output does not use it. Add it to your thermo output.

Thermo keyword in variable requires thermo to use/init temp

You are using a thermo keyword in a variable that requires temperature to be calculated, but your thermo output does not use it. Add it to your thermo output.

Thermo style does not use press

Cannot use thermo_modify to set this parameter since the thermo_style is not computing this quantity.

Thermo style does not use temp

Cannot use thermo_modify to set this parameter since the thermo_style is not computing this quantity.

Thermo_modify every variable returned a bad timestep

The returned timestep is less than or equal to the current timestep.

Thermo_modify int format does not contain d character

Self-explanatory.

Thermo_modify pressure ID does not compute pressure

The specified compute ID does not compute pressure.

Thermo_modify temperature ID does not compute temperature

The specified compute ID does not compute temperature.

Thermo_style command before simulation box is defined

The thermo_style command cannot be used before a read_data, read_restart, or create_box command.

This variable thermo keyword cannot be used between runs

Keywords that refer to time (such as cpu, elapsed) do not make sense in between runs.

Threshhold for an atom property that isn’t allocated

A dump threshold has been requested on a quantity that is not defined by the atom style used in this simulation.

Timestep must be >= 0

Specified timestep is invalid.

Too big a problem to use velocity create loop all

The system size must fit in a 32-bit integer to use this option.

Too big a timestep for dump dcd

The timestep must fit in a 32-bit integer to use this dump style.

Too big a timestep for dump xtc

The timestep must fit in a 32-bit integer to use this dump style.

Too few bits for lookup table

Table size specified via pair_modify command does not work with your machine’s floating point representation.

Too few lines in %s section of data file

Self-explanatory.

Too few values in body lines in data file

Self-explanatory.

Too few values in body section of molecule file

Self-explanatory.

Too many -pk arguments in command line

The string formed by concatenating the arguments is too long. Use a package command in the input script instead.

Too many MSM grid levels

The max number of MSM grid levels is hardwired to 10.

Too many args in variable function

More args are used than any variable function allows.

Too many atom pairs for pair bop

The number of atomic pairs exceeds the expected number. Check your atomic structure to ensure that it is realistic.

Too many atom sorting bins

This is likely due to an immense simulation box that has blown up to a large size.

Too many atom triplets for pair bop

The number of three atom groups for angle determinations exceeds the expected number. Check your atomic structure to ensure that it is realistic.

Too many atoms for dump dcd

The system size must fit in a 32-bit integer to use this dump style.

Too many atoms for dump xtc

The system size must fit in a 32-bit integer to use this dump style.

Too many atoms to dump sort

Cannot sort when running with more than 2^31 atoms.

Too many exponent bits for lookup table

Table size specified via pair_modify command does not work with your machine’s floating point representation.

Too many groups

The maximum number of atom groups (including the “all” group) is given by MAX_GROUP in group.cpp and is 32.

Too many iterations

You must use a number of iterations that fit in a 32-bit integer for minimization.

Too many lines in one body in data file - boost MAXBODY

MAXBODY is a setting at the top of the src/read_data.cpp file. Set it larger and re-compile the code.

Too many local+ghost atoms for neighbor list

The number of nlocal + nghost atoms on a processor is limited by the size of a 32-bit integer with 2 bits removed for masking 1-2, 1-3, 1-4 neighbors.

Too many mantissa bits for lookup table

Table size specified via pair_modify command does not work with your machine’s floating point representation.

Too many masses for fix shake

The fix shake command cannot list more masses than there are atom types.

Too many molecules for fix poems

The limit is 2^31 = ~2 billion molecules.

Too many molecules for fix rigid

The limit is 2^31 = ~2 billion molecules.

Too many neighbor bins

This is likely due to an immense simulation box that has blown up to a large size.

Too many timesteps

The cumulative timesteps must fit in a 64-bit integer.

Too many timesteps for NEB

You must use a number of timesteps that fit in a 32-bit integer for NEB.

Too many total atoms

See the setting for bigint in the src/lmptype.h file.

Too many total bits for bitmapped lookup table

Table size specified via pair_modify command is too large. Note that a value of N generates a 2^N size table.

Too many values in body lines in data file

Self-explanatory.

Too many values in body section of molecule file

Self-explanatory.

Too much buffered per-proc info for dump

The size of the buffered string must fit in a 32-bit integer for a dump.

Too much per-proc info for dump

Number of local atoms times number of columns must fit in a 32-bit integer for dump.

Tree structure in joint connections

Fix poems cannot (yet) work with coupled bodies whose joints connect the bodies in a tree structure.

Triclinic box skew is too large

The displacement in a skewed direction must be less than half the box length in that dimension. E.g. the xy tilt must be between -half and +half of the x box length. This constraint can be relaxed by using the box tilt command.

Tried to convert a double to int, but input_double > INT_MAX

Self-explanatory.

Trying to build an occasional neighbor list before initialization completed

This is not allowed. Source code caller needs to be modified.

Two fix ave commands using same compute chunk/atom command in incompatible ways

They are both attempting to “lock” the chunk/atom command so that the chunk assignments persist for some number of timesteps, but are doing it in different ways.

Two groups cannot be the same in fix spring couple

Self-explanatory.

Unable to initialize accelerator for use

There was a problem initializing an accelerator for the gpu package

Unbalanced quotes in input line

No matching end double quote was found following a leading double quote.

Unexpected end of -reorder file

Self-explanatory.

Unexpected empty line in AngleCoeffs section

Read a blank line where there should be coefficient data.

Unexpected empty line in BondCoeffs section

Read a blank line where there should be coefficient data.

Unexpected empty line in DihedralCoeffs section

Read a blank line where there should be coefficient data.

Unexpected empty line in ImproperCoeffs section

Read a blank line where there should be coefficient data.

Unexpected empty line in PairCoeffs section

Read a blank line where there should be coefficient data.

Unexpected end of custom file

Self-explanatory.

Unexpected end of data file

LAMMPS hit the end of the data file while attempting to read a section. Something is wrong with the format of the data file.

Unexpected end of dump file

A read operation from the file failed.

Unexpected end of fix rigid file

A read operation from the file failed.

Unexpected end of fix rigid/small file

A read operation from the file failed.

Unexpected end of molecule file

Self-explanatory.

Unexpected end of neb file

A read operation from the file failed.

Units command after simulation box is defined

The units command cannot be used after a read_data, read_restart, or create_box command.

Universe/uloop variable count < # of partitions

A universe or uloop style variable must specify a number of values >= to the number of processor partitions.

Unrecognized angle style

The choice of angle style is unknown.

Unrecognized atom style

The choice of atom style is unknown.

Unrecognized body style

The choice of body style is unknown.

Unrecognized bond style

The choice of bond style is unknown.

Unknown category for info is_active()

Self-explanatory.

Unknown category for info is_available()

Self-explanatory.

Unknown category for info is_defined()

Self-explanatory.

Unrecognized command: %s

The command is not known to LAMMPS. Check the input script.

Unrecognized compute style

The choice of compute style is unknown.

Unrecognized dihedral style

The choice of dihedral style is unknown.

The choice of dump reader style via the format keyword is unknown.

Unrecognized dump style

The choice of dump style is unknown.

Unknown error in GPU library

Self-explanatory.

Unrecognized fix style

The choice of fix style is unknown.

Unknown identifier in data file: %s

A section of the data file cannot be read by LAMMPS.

Unrecognized improper style

The choice of improper style is unknown.

Unknown keyword in thermo_style custom command

One or more specified keywords are not recognized.

Unrecognized kspace style

The choice of kspace style is unknown.

Unknown name for info newton category

Self-explanatory.

Unknown name for info package category

Self-explanatory.

Unknown name for info pair category

Self-explanatory.

Unrecognized pair style

The choice of pair style is unknown.

Unknown pair_modify hybrid sub-style

The choice of sub-style is unknown.

Unrecognized region style

The choice of region style is unknown.

Unknown section in molecule file

Self-explanatory.

Unknown table style in angle style table

Self-explanatory.

Unknown table style in bond style table

Self-explanatory.

Unknown table style in pair_style command

Style of table is invalid for use with pair_style table command.

Unknown unit_style

Self-explanatory. Check the input script or data file.

Unrecognized lattice type in MEAM file 1

The lattice type in an entry of the MEAM library file is not valid.

Unrecognized lattice type in MEAM file 2

The lattice type in an entry of the MEAM parameter file is not valid.

Unrecognized pair style in compute pair command

Self-explanatory.

Unsupported mixing rule in kspace_style ewald/disp

Only geometric mixing is supported.

Unsupported order in kspace_style ewald/disp

Only 1/r^6 dispersion or dipole terms are supported.

Unsupported order in kspace_style pppm/disp, pair_style %s

Only pair styles with 1/r and 1/r^6 dependence are currently supported.

Use cutoff keyword to set cutoff in single mode

Mode is single so cutoff/multi keyword cannot be used.

Use cutoff/multi keyword to set cutoff in multi mode

Mode is multi so cutoff keyword cannot be used.

Using fix nvt/sllod with inconsistent fix deform remap option

Fix nvt/sllod requires that deforming atoms have a velocity profile provided by “remap v” as a fix deform option.

Using fix nvt/sllod with no fix deform defined

Self-explanatory.

Using fix srd with inconsistent fix deform remap option

When shearing the box in an SRD simulation, the remap v option for fix deform needs to be used.

Using pair lubricate with inconsistent fix deform remap option

Must use remap v option with fix deform with this pair style.

Using pair lubricate/poly with inconsistent fix deform remap option

If fix deform is used, the remap v option is required.

Using suffix gpu without GPU package installed

Self-explanatory.

Using suffix intel without USER-INTEL package installed

Self-explanatory.

Using suffix kk without KOKKOS package enabled

Self-explanatory.

Using suffix omp without USER-OMP package installed

Self-explanatory.

Using update dipole flag requires atom attribute mu

Self-explanatory.

Using update dipole flag requires atom style sphere

Self-explanatory.

Variable ID in variable formula does not exist

Self-explanatory.

Variable atom ID is too large

Specified ID is larger than the maximum allowed atom ID.

Variable evaluation before simulation box is defined

Cannot evaluate a compute or fix or atom-based value in a variable before the simulation has been setup.

Variable evaluation in fix wall gave bad value

The returned value for epsilon or sigma < 0.0.

Variable evaluation in region gave bad value

Variable returned a radius < 0.0.

Variable for compute ti is invalid style

Self-explanatory.

Variable for create_atoms is invalid style

The variables must be equal-style variables.

Variable for displace_atoms is invalid style

It must be an equal-style or atom-style variable.

Variable for dump every is invalid style

Only equal-style variables can be used.

Variable for dump image center is invalid style

Must be an equal-style variable.

Variable for dump image persp is invalid style

Must be an equal-style variable.

Variable for dump image phi is invalid style

Must be an equal-style variable.

Variable for dump image theta is invalid style

Must be an equal-style variable.

Variable for dump image zoom is invalid style

Must be an equal-style variable.

Variable for fix adapt is invalid style

Only equal-style variables can be used.

Variable for fix addforce is invalid style

Self-explanatory.

Variable for fix aveforce is invalid style

Only equal-style variables can be used.

Variable for fix deform is invalid style

The variable must be an equal-style variable.

Variable for fix efield is invalid style

The variable must be an equal- or atom-style variable.

Variable for fix gravity is invalid style

Only equal-style variables can be used.

Variable for fix heat is invalid style

Only equal-style or atom-style variables can be used.

Variable for fix indent is invalid style

Only equal-style variables can be used.

Variable for fix indent is not equal style

Only equal-style variables can be used.

Variable for fix langevin is invalid style

It must be an equal-style variable.

Variable for fix move is invalid style

Only equal-style variables can be used.

Variable for fix setforce is invalid style

Only equal-style variables can be used.

Variable for fix temp/berendsen is invalid style

Only equal-style variables can be used.

Variable for fix temp/csld is invalid style

Only equal-style variables can be used.

Variable for fix temp/csvr is invalid style

Only equal-style variables can be used.

Variable for fix temp/rescale is invalid style

Only equal-style variables can be used.

Variable for fix wall is invalid style

Only equal-style variables can be used.

Variable for fix wall/reflect is invalid style

Only equal-style variables can be used.

Variable for fix wall/srd is invalid style

Only equal-style variables can be used.

Variable for group dynamic is invalid style

The variable must be an atom-style variable.

Variable for group is invalid style

Only atom-style variables can be used.

Variable for region cylinder is invalid style

Only equal-style variables are allowed.

Variable for region is invalid style

Only equal-style variables can be used.

Variable for region is not equal style

Self-explanatory.

Variable for region sphere is invalid style

Only equal-style variables are allowed.

Variable for restart is invalid style

Only equal-style variables can be used.

Variable for set command is invalid style

Only atom-style variables can be used.

Variable for thermo every is invalid style

Only equal-style variables can be used.

Variable for velocity set is invalid style

Only atom-style variables can be used.

Variable for voronoi radius is not atom style

Self-explanatory.

Variable formula compute array is accessed out-of-range

Self-explanatory.

Variable formula compute vector is accessed out-of-range

Self-explanatory.

Variable formula fix array is accessed out-of-range

Self-explanatory.

Variable formula fix vector is accessed out-of-range

Self-explanatory.

Variable has circular dependency

A circular dependency is when variable “a” in used by variable “b” and variable “b” is also used by variable “a”. Circular dependencies with longer chains of dependence are also not allowed.

Variable name between brackets must be alphanumeric or underscore characters

Self-explanatory.

Variable name for compute chunk/atom does not exist

Self-explanatory.

Variable name for compute reduce does not exist

Self-explanatory.

Variable name for compute ti does not exist

Self-explanatory.

Variable name for create_atoms does not exist

Self-explanatory.

Variable name for displace_atoms does not exist

Self-explanatory.

Variable name for dump every does not exist

Self-explanatory.

Variable name for dump image center does not exist

Self-explanatory.

Variable name for dump image persp does not exist

Self-explanatory.

Variable name for dump image phi does not exist

Self-explanatory.

Variable name for dump image theta does not exist

Self-explanatory.

Variable name for dump image zoom does not exist

Self-explanatory.

Variable name for fix adapt does not exist

Self-explanatory.

Variable name for fix addforce does not exist

Self-explanatory.

Variable name for fix ave/atom does not exist

Self-explanatory.

Variable name for fix ave/chunk does not exist

Self-explanatory.

Variable name for fix ave/correlate does not exist

Self-explanatory.

Variable name for fix ave/histo does not exist

Self-explanatory.

Variable name for fix ave/spatial does not exist

Self-explanatory.

Variable name for fix ave/time does not exist

Self-explanatory.

Variable name for fix aveforce does not exist

Self-explanatory.

Variable name for fix deform does not exist

Self-explanatory.

Variable name for fix efield does not exist

Self-explanatory.

Variable name for fix gravity does not exist

Self-explanatory.

Variable name for fix heat does not exist

Self-explanatory.

Variable name for fix indent does not exist

Self-explanatory.

Variable name for fix langevin does not exist

Self-explanatory.

Variable name for fix move does not exist

Self-explanatory.

Variable name for fix setforce does not exist

Self-explanatory.

Variable name for fix store/state does not exist

Self-explanatory.

Variable name for fix temp/berendsen does not exist

Self-explanatory.

Variable name for fix temp/csld does not exist

Self-explanatory.

Variable name for fix temp/csvr does not exist

Self-explanatory.

Variable name for fix temp/rescale does not exist

Self-explanatory.

Variable name for fix vector does not exist

Self-explanatory.

Variable name for fix wall does not exist

Self-explanatory.

Variable name for fix wall/reflect does not exist

Self-explanatory.

Variable name for fix wall/srd does not exist

Self-explanatory.

Variable name for group does not exist

Self-explanatory.

Variable name for group dynamic does not exist

Self-explanatory.

Variable name for region cylinder does not exist

Self-explanatory.

Variable name for region does not exist

Self-explanatory.

Variable name for region sphere does not exist

Self-explanatory.

Variable name for restart does not exist

Self-explanatory.

Variable name for set command does not exist

Self-explanatory.

Variable name for thermo every does not exist

Self-explanatory.

Variable name for velocity set does not exist

Self-explanatory.

Variable name for voronoi radius does not exist

Self-explanatory.

Variable name must be alphanumeric or underscore characters

Self-explanatory.

Variable uses atom property that isn’t allocated

Self-explanatory.

Velocity command before simulation box is defined

The velocity command cannot be used before a read_data, read_restart, or create_box command.

Velocity command with no atoms existing

A velocity command has been used, but no atoms yet exist.

Velocity ramp in z for a 2d problem

Self-explanatory.

Velocity rigid used with non-rigid fix-ID

Self-explanatory.

Velocity temperature ID does calculate a velocity bias

The specified compute must compute a bias for temperature.

Velocity temperature ID does not compute temperature

The compute ID given to the velocity command must compute temperature.

Verlet/split can only currently be used with comm_style brick

This is a current restriction in LAMMPS.

Verlet/split does not yet support TIP4P

This is a current limitation.

Verlet/split requires 2 partitions

See the -partition command-line switch.

Verlet/split requires Rspace partition layout be multiple of Kspace partition layout in each dim

This is controlled by the processors command.

Verlet/split requires Rspace partition size be multiple of Kspace partition size

This is so there is an equal number of Rspace processors for every Kspace processor.

Virial was not tallied on needed timestep

You are using a thermo keyword that requires potentials to have tallied the virial, but they didn’t on this timestep. See the variable doc page for ideas on how to make this work.

Voro++ error: narea and neigh have a different size

This error is returned by the Voro++ library.

Wall defined twice in fix wall command

Self-explanatory.

Wall defined twice in fix wall/reflect command

Self-explanatory.

Wall defined twice in fix wall/srd command

Self-explanatory.

Water H epsilon must be 0.0 for pair style lj/cut/tip4p/cut

This is because LAMMPS does not compute the Lennard-Jones interactions with these particles for efficiency reasons.

Water H epsilon must be 0.0 for pair style lj/cut/tip4p/long

This is because LAMMPS does not compute the Lennard-Jones interactions with these particles for efficiency reasons.

Water H epsilon must be 0.0 for pair style lj/long/tip4p/long

This is because LAMMPS does not compute the Lennard-Jones interactions with these particles for efficiency reasons.

World variable count doesn’t match # of partitions

A world-style variable must specify a number of values equal to the number of processor partitions.

Write_data command before simulation box is defined

Self-explanatory.

Write_restart command before simulation box is defined

The write_restart command cannot be used before a read_data, read_restart, or create_box command.

Writing to MPI-IO filename when MPIIO package is not installed

Self-explanatory.

Zero length rotation vector with displace_atoms

Self-explanatory.

Zero length rotation vector with fix move

Self-explanatory.

Zero-length lattice orient vector

Self-explanatory.