\(\renewcommand{\AA}{\text{Å}}\)

# 5.6. Error messages

This is an alphabetic list of some 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. This is a historic list and no longer updated. Instead the LAMMPS developers are trying to provide more details right with the error message or link to a paragraph with detailed explanations.

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.

Please also see the page with Warning messages.

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 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.

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 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 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.

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 sort did not operate correctly

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

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 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_style command after simulation box is defined

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

Atomfile variable could not read values

  Check the file assigned to the variable.

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.

Bad FENE bond

  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_”.

Bad grid of processors

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

Bad kspace_modify kmax/ewald parameter

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

Bad kspace_modify slab parameter

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

Bad matrix inversion in mldivide3

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

Bad principal moments

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

Bad quadratic solve for particle/line collision

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

Bad quadratic solve for particle/tri collision

  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.

Balance produced bad splits

  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 second 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 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 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 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 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.

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.

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 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 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 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_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 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 allocators, 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 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 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 delete_bonds group ID

  Group ID used in the delete_bonds command does not exist.

Cannot have both pair_modify shift and tail set to yes

  These 2 options are contradictory.

Cannot intersect groups using a dynamic group

  This operation is not allowed.

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 coul/streitz potential file %s

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

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 %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 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 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 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 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.

Cannot read_restart after simulation box is defined

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

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 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 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 temperature for fix rigid/nph

  The temp keyword cannot be specified.

Cannot set this attribute for this atom style

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

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 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 NEB unless atom map exists

  Use the atom_modify command to create an atom map.

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 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/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/cut/coul/cut/kk

  That style is not supported by Kokkos.

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/spica/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 compute cluster/atom unless atoms have IDs

  Atom IDs are used to identify clusters.

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 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 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 second 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 second 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 shake

  These two attributes are conflicting.

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 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 second 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 xy scaling when y is non-periodic dimension

  The second 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 second 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 second dimension in the barostatted tilt factor must be periodic.

Cannot use fix pour rigid and shake

  These two attributes are conflicting.

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 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 pair style

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

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 lines with fix srd unless overlap is set

  This is because line segments are connected to each other.

Cannot use neigh_modify exclude with GPU neighbor builds

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

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 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.

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 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 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 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 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 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 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.

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.

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.

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 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 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 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 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 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 com/chunk does not use chunk/atom compute

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

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 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 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 extended particles

  This compute cannot be used with point particles.

Compute event/displace has invalid fix event assigned

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

Compute gyration/chunk does not use chunk/atom compute

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

Compute hexorder/atom cutoff is longer than pairwise cutoff

  Cannot compute order parameter beyond cutoff.

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 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 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 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 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 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 reduce compute calculates global values

  A compute that calculates peratom or local values is required.

Compute reduce fix calculates global values

  A fix that calculates peratom or local values is required.

Compute stress/atom temperature ID does not compute temperature

  The specified compute must compute temperature.

Compute temp/asphere requires extended particles

  This compute cannot be used with point particles.

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 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 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 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/rescale cannot be 0.0

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

Core/shell partner atom not found

  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.

Could not adjust g_ewald_6

  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 find Python function

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

Could not find change_box group ID

  Group ID used in the change_box command does not exist.

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 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 group ID

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

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 group ID

  A group ID used in the fix 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_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 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 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 fix ID

  Fix ID specified in thermo_style command does not exist.

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 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.

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 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_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.

Degenerate lattice primitive vectors

  Invalid set of 3 lattice vectors for lattice command.

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.

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

  Some requested elements were not found in the MEAM file. Check spelling etc.

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

  Keyword used in pair_coeff command was not found in table file.

Did not set pressure for fix rigid/nph

  The press keyword must be specified.

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 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/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.

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.

Dump atom/gz only writes compressed files

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

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 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 image requires one snapshot per file

  Use a “*” in the filename.

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 cannot sort by atom ID

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

Dump local count is not consistent across input fields

  Every column of output must be the same length.

Dump modify element names do not match atom types

  Number of element names must equal number of atom types.

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 format string is too short

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

Dumping an atom property that is not allocated

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

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.

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

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

Error in vdw spline: inner radius > outer radius

  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.

Error writing file header

  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.

Fix %s does not allow use of dynamic group

  Dynamic groups have not yet been enabled for this fix.

Fix SRD: bad bin assignment for SRD advection

  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 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 append/atoms requires a lattice be defined

  Use the lattice command for this purpose.

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 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 does not use chunk/atom compute

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

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/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 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 cutoff is longer than pairwise cutoff

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

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/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.

Fix bond/react: Invalid template atom ID in map file

  Atom IDs in molecule templates range from 1 to the number of atoms in the template.

Fix bond/react: Rmax cutoff is longer than pairwise cutoff

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

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

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

Fix 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.

Fix bond/react: Unknown section in map file

  Please ensure reaction map files are properly formatted.

Fix bond/react: Atom/Bond type 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 map 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.

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

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

Fix bond/react: Molecule template ‘Coords’ section required for chiralIDs keyword

  The coordinates of atoms in the pre-reacted template are used to determine chirality.

Fix 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.

Fix 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.

Fix bond/swap cannot use dihedral or improper styles

  These styles cannot be defined when using this fix.

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 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 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 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 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 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 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 extended particles

  This fix option cannot be used with point particles.

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 omega is not yet implemented with kokkos

  This option is not yet available.

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 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 numdiff requires an atom map, see atom_modify

  Self-explanatory. Efficient loop over all atoms for numerical difference requires an atom map.

Fix numdiff requires consecutive atom IDs

  Self-explanatory. Efficient loop over all atoms for numerical difference requires consecutive atom IDs.

Fix numdiff/virial must use group all

  Virial contributions computed by this fix are computed on all atoms.

Fix nve/asphere requires extended particles

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

Fix nve/asphere/noforce requires extended particles

  One of the particles is not an ellipsoid.

Fix nve/body requires bodies

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

Fix nve/sphere dipole requires atom attribute mu

  An atom style with this attribute is needed.

Fix nve/sphere requires extended particles

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

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/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.

Fix orient/fcc file read failed

  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 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 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 property/atom vector name already exists

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

Fix qeq/comb requires atom attribute q

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

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

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

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 reax/bonds numbonds > nsbmax_most

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

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 npt/nph does not yet allow triclinic box

  This is a current restriction in LAMMPS.

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 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: Bad principal moments

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

Fix shake molecule template must have shake info

  The defined molecule does not specify SHAKE information.

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 ghost atoms store velocity

  Use the comm_modify vel yes command to enable this.

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 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 variable is not atom-style variable

  Only atom-style variables calculate per-atom quantities.

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 tfmc is not compatible with fix shake

  These two commands cannot currently be used together.

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 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 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/piston command only available at zlo

  The face keyword must be zlo.

Fix wall/region colloid requires extended particles

  One of the particles has radius 0.0.

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 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

  Gmask is per-atom operation.

Gravity changed since fix pour was created

  The gravity vector defined by fix gravity must be static.

Grmask function in equal-style variable formula

  Grmask is per-atom operation.

Group ID does not exist

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

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 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 coul/streitz parameter

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

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 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 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_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 page for body style.

Incorrect # of integer values in Bodies section of data file

  See 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 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 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 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 library 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 page for body style.

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 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.

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.

Input line quote not followed by white-space

  An end quote must be followed by white-space.

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 LAMMPS restart file

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

Invalid molecule ID in molecule file

  Molecule ID must be a non-zero positive integer.

Invalid REAX atom type

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

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 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 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 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 IDs in neb file

  An ID in the file was not found in the system.

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 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 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 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 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 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.

Invalid delta_conf in tad command

  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 dihedral type in Dihedrals section of data file

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

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 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 fix ID in variable formula

  The fix is not recognized.

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 image up vector

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

Invalid immediate variable

  Syntax of immediate value is incorrect.

Invalid improper type in Impropers section of data file

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

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

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

Invalid keyword in pair table parameters

  Keyword used in list of table parameters is not recognized.

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

  Radius must be >= 0.0.

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 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 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 shape in Triangles section of data file

  Two or more of the triangle corners are duplicate points.

Invalid t_event in tad command

  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 threads_per_atom specified.

  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.

Invalid tmax in tad command

  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 label2type() function syntax in variable formula

  The first argument must be a label map kind (atom, bond, angle, dihedral, or improper) and the second argument must be a valid type label that has been assigned to a numeric type.

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 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.

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.

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.

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 requires atom attribute q

  The atom style defined does not have these attributes.

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.

Label map is incomplete: all types must be assigned a unique type label

  For a given type-kind (atom types, bond types, etc.) to be written to the data file, all associated types must be assigned a type label, and each type label can be assigned to only one numeric type.

Labelmap command before simulation box is defined

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

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.

Lost atoms via balance: original %ld current %ld

  This should not occur. Report the problem to the developers.

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 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 parameter in MEAM library file: z!=lat

  The coordination number and lattice do not match, check that consistent values are given.

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.

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 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.

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.

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.

Must read Angle Type Labels before Angles

  An Angle Type Labels section of a data file must come before the Angles section.

Must read Atom Type Labels before Atoms

  An Atom Type Labels section of a data file must come before the Atoms section.

Must read Atoms before Angles

  The Atoms section of a data file must come before an Angles section.

Must read Atoms before Bodies

  The Atoms section of a data file must come before a Bodies section.

Must read Atoms before Bonds

  The Atoms section of a data file must come before a Bonds section.

Must read Atoms before Dihedrals

  The Atoms section of a data file must come before a Dihedrals section.

Must read Atoms before Ellipsoids

  The Atoms section of a data file must come before a Ellipsoids section.

Must read Atoms before Impropers

  The Atoms section of a data file must come before an Impropers section.

Must read Atoms before Lines

  The Atoms section of a data file must come before a Lines section.

Must read Atoms before Triangles

  The Atoms section of a data file must come before a Triangles section.

Must read Atoms before Velocities

  The Atoms section of a data file must come before a Velocities section.

Must read Bond Type Labels before Bonds

  A Bond Type Labels section of a data file must come before the Bonds section.

Must read Dihedral Type Labels before Dihedrals

  An Dihedral Type Labels section of a data file must come before the Dihedrals section.

Must read Improper Type Labels before Impropers

  An Improper Type Labels section of a data file must come before the Impropers 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 OPENMP 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 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 bond style with TIP4P potential

  TIP4P potentials assume bond lengths in water are constrained by a fix shake command.

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 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 requires damped dynamics minimizer

  Use a different minimization style.

NL ramp in wall/piston only implemented in zlo for now

  The ramp keyword can only be used for piston applied to face zlo.

Needed bonus data not in data file

  Some atom styles require bonus data. See the read_data 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.

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 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 ensure they stay in sync.

No OpenMP support compiled in

  An OpenMP flag is set, but LAMMPS was not built with OpenMP support.

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 count or invalid atom count in molecule file

  The number of atoms must be specified.

No dump custom arguments specified

  The dump custom command requires that atom quantities be specified to output to dump file.

No fix gravity defined for fix pour

  Gravity is required to use fix pour.

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 pair coul/streitz for fix qeq/slater

  These commands must be used together.

No pair style defined for compute group/group

  Cannot calculate group interactions without a pair style defined.

No rigid bodies defined

  The fix specification did not end up defining any rigid bodies.

Non integer # of swaps in temper command

  Swap frequency in temper command must evenly divide the total # of timesteps.

Number of core atoms != number of shell atoms

  There must be a one-to-one pairing of core and shell atoms.

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 setting in your LAMMPS build. See the Build settings 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 zero atoms in rigid body

  Any rigid body defined by the fix rigid command must contain 2 or more atoms.

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.

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.

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 INTEL package installed

  The INTEL package must be installed via “make yes-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 OPENMP package installed

  The OPENMP package must be installed via “make yes-openmp” before LAMMPS is built.

Pair body requires body style nparticle

  This pair style is specific to the nparticle body style.

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 extended particles

  One of the particles has radius 0.0.

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 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 sub-style does not support single call

  You are attempting to invoke a single() call on a pair style that does not 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 lj/long/dipole/long requires atom attributes mu, torque

  The atom style defined does not have these attributes.

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 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 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 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 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 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 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 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 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 newton pair on

  See the newton command for details.

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/spica/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 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 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.

PairKIM only works with 3D problems

  This is a current limitation.

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 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.

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 fix in equal-style variable formula

  Equal-style variables cannot use per-atom quantities.

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 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.

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 press/berendsen does not exist

  The compute ID needed to compute pressure for the fix does not exist.

Pressure ID for thermo does not exist

  The compute ID needed to compute pressure for thermodynamics does not exist.

Pressure control must be used with fix nphug

  A pressure control keyword (iso, aniso, tri, x, y, or z) must be provided.

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.

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 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.

Read data add offset is too big

  It cannot be larger than the size of atom IDs, e.g. the maximum 32-bit integer.

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

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

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.

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.

Receiving partition in processors part command is already a receiver

  Cannot specify a partition to be a receiver twice.

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 second time, but only if the style matches the previous fix. In this case it is assumed you want 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.

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 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 does not 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 three 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 two 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 ensure ghost atoms are acquired from far enough away to encompass the max distance printed when the fix rigid/small command was invoked.

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

  Rmask is per-atom operation.

Run command before simulation box is defined

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

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.

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 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 two 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 three 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 two 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.

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

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.

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.

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

Temper command before simulation box is defined

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

Temperature compute degrees of freedom < 0

  This should not happen if you are calculating the temperature on a valid set of atoms.

Temperature control must be used with fix nphug

  The temp keyword must be provided.

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).

Test_descriptor_string already allocated

  This is an internal error. Contact the developers.

Thermo and fix not computed at compatible times

  Fixes generate values on specific timesteps. The thermo output does not match these timesteps.

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 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 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.

Threshold for an atom property that is not 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 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 elements extracted from MEAM library.

  Increase ‘maxelt’ in meam.h and recompile.

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 rigid

  The limit is 2^31 = ~2 billion molecules.

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 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.

Topology type exceeds system topology type

  The number of bond, angle, etc types exceeds the system setting. See the create_box or read_data command for how to specify these values.

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.

The %s type label %s is already in use for type %s

  For a given type-kind (atom types, bond types, etc.), a given type label can be assigned to only one numeric type.

Type label string %s for %s type %s is invalid

  See the labelmap command documentation for valid type labels.

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 empty line in Angle Coeffs section

  Read a blank line where there should be coefficient data.

Unexpected empty line in Bond Coeffs section

  Read a blank line where there should be coefficient data.

Unexpected empty line in Dihedral Coeffs section

  Read a blank line where there should be coefficient data.

Unexpected empty line in Improper Coeffs section

  Read a blank line where there should be coefficient data.

Unexpected empty line in Pair Coeffs section

  Read a blank line where there should be coefficient data.

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 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.

Unknown keyword in thermo_style custom command

  One or more specified keywords are not recognized.

Unknown pair_modify hybrid sub-style

  The choice of sub-style is unknown.

Unknown table style in pair_style command

  Style of table is invalid for use with pair_style table command.

Unrecognized lattice type in MEAM library file

  The lattice type in an entry of the MEAM library file is not valid.

Unrecognized lattice type in MEAM parameter file

  The lattice type in an entry of the MEAM parameter file is not valid.

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 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.

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 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 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 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 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 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.

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 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.

Voro++ error: narea and neigh have a different size

  This error is returned by the Voro++ library.

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 does not match # of partitions

  A world-style variable must specify a number of values equal to the number of processor partitions.

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.