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11.6. 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 This is a historic list and no longer updated.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 in too many rigid bodies - boost MAXBODY: Fix poems has a parameter MAXBODY (in fix_poems.cpp) which determines the maximum number of rigid bodies a single atom can belong to (i.e. a multibody joint). The bodies you have defined exceed this limit.
Atom sort did not operate correctly: This is an internal LAMMPS error. Please report it to the developers.
Atom style 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 poems file %s: The specified file cannot be opened. Check that the path and name are correct.
Cannot open fix print file %s: The output file generated by the fix print command cannot be opened
Cannot open fix qeq parameter file %s: The specified file cannot be opened. Check that the path and name are correct.
Cannot open fix qeq/comb file %s: The output file for the fix qeq/combs command cannot be opened. Check that the path and name are correct.
Cannot open fix reax/bonds file %s: The output file for the fix reax/bonds command cannot be opened. Check that the path and name are correct.
Cannot open fix rigid infile %s: The specified file cannot be opened. Check that the path and name are correct.
Cannot open fix rigid restart file %s: The specified file cannot be opened. Check that the path and name are correct.
Cannot open fix rigid/small infile %s: The specified file cannot be opened. Check that the path and name are correct.
Cannot open fix tmd file %s: The output file for the fix tmd command cannot be opened. Check that the path and name are correct.
Cannot open fix ttm file %s: The output file for the fix ttm command cannot be opened. Check that the path and name are correct.
Cannot open gzipped file: LAMMPS was compiled without support for reading and writing gzipped files through a pipeline to the gzip program with -DLAMMPS_GZIP.
Cannot open 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 yet use minimize with Kokkos: This feature is not yet supported.
Cannot yet use pair hybrid with Kokkos: This feature is not yet supported.
Cannot zero Langevin force of 0 atoms: The group has zero atoms, so you cannot request its force be zeroed.
Cannot zero gld force for zero atoms: There are no atoms currently in the group.
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 poems group ID: A group ID used in the fix poems command does not exist.
Could not find fix recenter group ID: A group ID used in the fix recenter command does not exist.
Could not find fix rigid group ID: A group ID used in the fix rigid command does not exist.
Could not find fix_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.
Cyclic loop in joint connections: Fix poems cannot (yet) work with coupled bodies whose joints connect the bodies in a ring (or cycle).
Degenerate lattice primitive vectors: Invalid set of 3 lattice vectors for lattice command.
Delete_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 gjf with tbias is not yet implemented with kokkos: This option is not yet available.
Fix langevin omega is not yet implemented with kokkos: This option is not yet available.
Fix langevin omega requires 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 cannot be used with minimization: Cannot use fix shake while doing an energy minimization since it turns off bonds that should contribute to the energy.
Fix shake molecule template must have shake info: The defined molecule does not specify SHAKE information.
Fix 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 POEMS body: Eigensolve for rigid body was not sufficiently accurate.
Insufficient Jacobi rotations for body nparticle: Eigensolve for rigid body was not sufficiently accurate.
Insufficient Jacobi rotations for rigid body: Eigensolve for rigid body was not sufficiently accurate.
Insufficient Jacobi rotations for rigid molecule: Eigensolve for rigid body was not sufficiently accurate.
Insufficient Jacobi rotations for triangle: The calculation of the inertia tensor of the triangle failed. This should not happen if it is a reasonably shaped triangle.
Insufficient memory on accelerator: There is insufficient memory on one of the devices specified for the gpu package
Internal error in atom_style body: This error should not occur. Contact the developers.
Invalid 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.
POEMS fix must come before NPT/NPH fix: NPT/NPH fix must be defined in input script after all poems fixes, else the fix contribution to the pressure virial is incorrect.
PPPM can only currently be used with comm_style brick: This is a current restriction in LAMMPS.
PPPM grid is too large: The global PPPM grid is larger than OFFSET in one or more dimensions. OFFSET is currently set to 4096. You likely need to decrease the requested accuracy.
PPPM grid stencil extends beyond nearest neighbor processor: This is not allowed if the kspace_modify overlap setting is no.
PPPM order < minimum allowed order: The default minimum order is 2. This can be reset by the kspace_modify minorder command.
PPPM order cannot be < 2 or > than %d: This is a limitation of the PPPM implementation in LAMMPS.
PPPMDisp Coulomb grid is too large: The global PPPM grid is larger than OFFSET in one or more dimensions. OFFSET is currently set to 4096. You likely need to decrease the requested accuracy.
PPPMDisp Dispersion grid is too large: The global PPPM grid is larger than OFFSET in one or more dimensions. OFFSET is currently set to 4096. You likely need to decrease the requested accuracy.
PPPMDisp can only currently be used with comm_style brick: This is a current restriction in LAMMPS.
PPPMDisp coulomb order cannot be greater than %d: This is a limitation of the PPPM implementation in LAMMPS.
PPPMDisp used but no parameters set, for further information please see the pppm/disp documentation: An efficient and accurate usage of the pppm/disp requires settings via the kspace_modify command. Please see the pppm/disp documentation for further instructions.
PRD command before simulation box is defined: The prd command cannot be used before a read_data, read_restart, or create_box command.
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 body has degenerate moment of inertia: Fix poems will only work with bodies (collections of atoms) that have non-zero principal moments of inertia. This means they must be 3 or more non-collinear atoms, even with joint atoms removed.
Rigid fix must come before NPT/NPH fix: NPT/NPH fix must be defined in input script after all rigid fixes, else the rigid fix contribution to the pressure virial is incorrect.
Rmask function in equal-style variable formula: 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 poems: The limit is 2^31 = ~2 billion molecules.
Too many molecules for fix rigid: The limit is 2^31 = ~2 billion molecules.
Too many 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.
Tree structure in joint connections: Fix poems cannot (yet) work with coupled bodies whose joints connect the bodies in a tree structure.
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.