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<H3>12. Errors
</H3>
<P>This section describes the various kinds of errors you can encounter
when using LAMMPS.
</P>
12.1 <A HREF = "#err_1">Common problems</A><BR>
12.2 <A HREF = "#err_2">Reporting bugs</A><BR>
12.3 <A HREF = "#err_3">Error & warning messages</A> <BR>
<HR>
<A NAME = "err_1"></A><H4>12.1 Common problems
</H4>
<P>If two LAMMPS runs do not produce the same answer on different
machines or different numbers of processors, this is typically not a
bug. In theory you should get identical answers on any number of
processors and on any machine. In practice, numerical round-off can
cause slight differences and eventual divergence of molecular dynamics
phase space trajectories within a few 100s or few 1000s of timesteps.
However, the statistical properties of the two runs (e.g. average
energy or temperature) should still be the same.
</P>
<P>If the <A HREF = "velocity.html">velocity</A> command is used to set initial atom
velocities, a particular atom can be assigned a different velocity
when the problem is run on a different number of processors or on
different machines. If this happens, the phase space trajectories of
the two simulations will rapidly diverge. See the discussion of the
<I>loop</I> option in the <A HREF = "velocity.html">velocity</A> command for details and
options that avoid this issue.
</P>
<P>Similarly, the <A HREF = "create_atoms.html">create_atoms</A> command generates a
lattice of atoms. For the same physical system, the ordering and
numbering of atoms by atom ID may be different depending on the number
of processors.
</P>
<P>Some commands use random number generators which may be setup to
produce different random number streams on each processor and hence
will produce different effects when run on different numbers of
processors. A commonly-used example is the <A HREF = "fix_langevin.html">fix
langevin</A> command for thermostatting.
</P>
<P>A LAMMPS simulation typically has two stages, setup and run. Most
LAMMPS errors are detected at setup time; others like a bond
stretching too far may not occur until the middle of a run.
</P>
<P>LAMMPS tries to flag errors and print informative error messages so
you can fix the problem. Of course, LAMMPS cannot figure out your
physics or numerical mistakes, like choosing too big a timestep,
specifying erroneous force field coefficients, or putting 2 atoms on
top of each other! If you run into errors that LAMMPS doesn't catch
that you think it should flag, please send an email to the
<A HREF = "http://lammps.sandia.gov/authors.html">developers</A>.
</P>
<P>If you get an error message about an invalid command in your input
script, you can determine what command is causing the problem by
looking in the log.lammps file or using the <A HREF = "echo.html">echo command</A>
to see it on the screen. For a given command, LAMMPS expects certain
arguments in a specified order. If you mess this up, LAMMPS will
often flag the error, but it may read a bogus argument and assign a
value that is valid, but not what you wanted. E.g. trying to read the
string "abc" as an integer value and assigning the associated variable
a value of 0.
</P>
<P>Generally, LAMMPS will print a message to the screen and logfile and
exit gracefully when it encounters a fatal error. Sometimes it will
print a WARNING to the screen and logfile and continue on; you can
decide if the WARNING is important or not. A WARNING message that is
generated in the middle of a run is only printed to the screen, not to
the logfile, to avoid cluttering up thermodynamic output. If LAMMPS
crashes or hangs without spitting out an error message first then it
could be a bug (see <A HREF = "#err_2">this section</A>) or one of the following
cases:
</P>
<P>LAMMPS runs in the available memory a processor allows to be
allocated. Most reasonable MD runs are compute limited, not memory
limited, so this shouldn't be a bottleneck on most platforms. Almost
all large memory allocations in the code are done via C-style malloc's
which will generate an error message if you run out of memory.
Smaller chunks of memory are allocated via C++ "new" statements. If
you are unlucky you could run out of memory just when one of these
small requests is made, in which case the code will crash or hang (in
parallel), since LAMMPS doesn't trap on those errors.
</P>
<P>Illegal arithmetic can cause LAMMPS to run slow or crash. This is
typically due to invalid physics and numerics that your simulation is
computing. If you see wild thermodynamic values or NaN values in your
LAMMPS output, something is wrong with your simulation. If you
suspect this is happening, it is a good idea to print out
thermodynamic info frequently (e.g. every timestep) via the
<A HREF = "thermo.html">thermo</A> so you can monitor what is happening.
Visualizing the atom movement is also a good idea to insure your model
is behaving as you expect.
</P>
<P>In parallel, one way LAMMPS can hang is due to how different MPI
implementations handle buffering of messages. If the code hangs
without an error message, it may be that you need to specify an MPI
setting or two (usually via an environment variable) to enable
buffering or boost the sizes of messages that can be buffered.
</P>
<HR>
<A NAME = "err_2"></A><H4>12.2 Reporting bugs
</H4>
<P>If you are confident that you have found a bug in LAMMPS, follow these
steps.
</P>
<P>Check the <A HREF = "http://lammps.sandia.gov/bug.html">New features and bug
fixes</A> section of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW
site</A> to see if the bug has already been reported or fixed or the
<A HREF = "http://lammps.sandia.gov/unbug.html">Unfixed bug</A> to see if a fix is
pending.
</P>
<P>Check the <A HREF = "http://lammps.sandia.gov/mail.html">mailing list</A>
to see if it has been discussed before.
</P>
<P>If not, send an email to the mailing list describing the problem with
any ideas you have as to what is causing it or where in the code the
problem might be. The developers will ask for more info if needed,
such as an input script or data files.
</P>
<P>The most useful thing you can do to help us fix the bug is to isolate
the problem. Run it on the smallest number of atoms and fewest number
of processors and with the simplest input script that reproduces the
bug and try to identify what command or combination of commands is
causing the problem.
</P>
<P>As a last resort, you can send an email directly to the
<A HREF = "http://lammps.sandia.gov/authors.html">developers</A>.
</P>
<HR>
<H4><A NAME = "err_3"></A>12.3 Error & warning messages
</H4>
<P>These are two alphabetic lists of the <A HREF = "#error">ERROR</A> and
<A HREF = "#warn">WARNING</A> messages LAMMPS prints out and the reason why. If the
explanation here is not sufficient, the documentation for the
offending command may help. Grepping the source files for the text of
the error message and staring at the source code and comments is also
not a bad idea! Note that sometimes the same message can be printed
from multiple places in the code.
</P>
<P>Also note that error messages from <A HREF = "Section_start.html#start_3">user-contributed
packages</A> are not listed here. Is such an
error occurs and is not self-explanatory, you'll need to look in the
source code or contact the author of the package.
</P>
<H4><A NAME = "error"></A>Errors:
</H4>
<DL>
<DT><I>1-3 bond count is inconsistent</I>
<DD>An inconsistency was detected when computing the number of 1-3
neighbors for each atom. This likely means something is wrong with
the bond topologies you have defined.
<DT><I>1-4 bond count is inconsistent</I>
<DD>An inconsistency was detected when computing the number of 1-4
neighbors for each atom. This likely means something is wrong with
the bond topologies you have defined.
<DT><I>Accelerated style in input script but no fix gpu</I>
<DD>GPU acceleration requires fix gpu in the input script.
<DT><I>All angle coeffs are not set</I>
<DD>All angle coefficients must be set in the data file or by the
angle_coeff command before running a simulation.
<DT><I>All bond coeffs are not set</I>
<DD>All bond coefficients must be set in the data file or by the
bond_coeff command before running a simulation.
<DT><I>All dihedral coeffs are not set</I>
<DD>All dihedral coefficients must be set in the data file or by the
dihedral_coeff command before running a simulation.
<DT><I>All dipole moments are not set</I>
<DD>For atom styles that define dipole moments for each atom type, all
moments must be set in the data file or by the dipole command before
running a simulation.
<DT><I>All improper coeffs are not set</I>
<DD>All improper coefficients must be set in the data file or by the
improper_coeff command before running a simulation.
<DT><I>All masses are not set</I>
<DD>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.
<DT><I>All pair coeffs are not set</I>
<DD>All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
<DT><I>All shapes are not set</I>
<DD>All atom types must have a shape setting, even if the particles
are spherical.
<DT><I>All universe/uloop variables must have same # of values</I>
<DD>Self-explanatory.
<DT><I>All variables in next command must be same style</I>
<DD>Self-explanatory.
<DT><I>Angle atom missing in delete_bonds</I>
<DD>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.
<DT><I>Angle atom missing in set command</I>
<DD>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.
<DT><I>Angle atoms %d %d %d missing on proc %d at step</I>
<DD>One or more of 3 atoms needed to compute a particular angle are
missing on this processor. Typically this is because the pairwise
cutoff is set too short or the angle has blown apart and an atom is
too far away.
<DT><I>Angle coeff for hybrid has invalid style</I>
<DD>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.
<DT><I>Angle coeffs are not set</I>
<DD>No angle coefficients have been assigned in the data file or via the
angle_coeff command.
<DT><I>Angle potential must be defined for SHAKE</I>
<DD>When shaking angles, an angle_style potential must be used.
<DT><I>Angle style hybrid cannot have hybrid as an argument</I>
<DD>Self-explanatory.
<DT><I>Angle style hybrid cannot have none as an argument</I>
<DD>Self-explanatory.
<DT><I>Angle style hybrid cannot use same pair style twice</I>
<DD>Self-explanatory.
<DT><I>Angle table must range from 0 to 180 degrees</I>
<DD>Self-explanatory.
<DT><I>Angle table parameters did not set N</I>
<DD>List of angle table parameters must include N setting.
<DT><I>Angle_coeff command before angle_style is defined</I>
<DD>Coefficients cannot be set in the data file or via the angle_coeff
command until an angle_style has been assigned.
<DT><I>Angle_coeff command before simulation box is defined</I>
<DD>The angle_coeff command cannot be used before a read_data,
read_restart, or create_box command.
<DT><I>Angle_coeff command when no angles allowed</I>
<DD>The chosen atom style does not allow for angles to be defined.
<DT><I>Angle_style command when no angles allowed</I>
<DD>The chosen atom style does not allow for angles to be defined.
<DT><I>Angles assigned incorrectly</I>
<DD>Angles read in from the data file were not assigned correctly to
atoms. This means there is something invalid about the topology
definitions.
<DT><I>Angles defined but no angle types</I>
<DD>The data file header lists angles but no angle types.
<DT><I>Another input script is already being processed</I>
<DD>Cannot attempt to open a 2nd input script, when the original file is
still being processed.
<DT><I>Arccos of invalid value in variable formula</I>
<DD>Argument of arccos() must be between -1 and 1.
<DT><I>Arcsin of invalid value in variable formula</I>
<DD>Argument of arcsin() must be between -1 and 1.
<DT><I>Atom IDs must be consecutive for velocity create loop all</I>
<DD>Self-explanatory.
<DT><I>Atom count changed in fix neb</I>
<DD>This is not allowed in a NEB calculation.
<DT><I>Atom count is inconsistent, cannot write restart file</I>
<DD>Sum of atoms across processors does not equal initial total count.
This is probably because you have lost some atoms.
<DT><I>Atom in too many rigid bodies - boost MAXBODY</I>
<DD>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.
<DT><I>Atom sort did not operate correctly</I>
<DD>This is an internal LAMMPS error. Please report it to the
developers.
<DT><I>Atom sorting has bin size = 0.0</I>
<DD>The neighbor cutoff is being used as the bin size, but it is zero.
Thus you must explicitly list a bin size in the atom_modify sort
command or turn off sorting.
<DT><I>Atom style hybrid cannot have hybrid as an argument</I>
<DD>Self-explanatory.
<DT><I>Atom style hybrid cannot use same atom style twice</I>
<DD>Self-explanatory.
<DT><I>Atom vector in equal-style variable formula</I>
<DD>Atom vectors generate one value per atom which is not allowed
in an equal-style variable.
<DT><I>Atom-style variable in equal-style variable formula</I>
<DD>Atom-style variables generate one value per atom which is not allowed
in an equal-style variable.
<DT><I>Atom_modify map command after simulation box is defined</I>
<DD>The atom_modify map command cannot be used after a read_data,
read_restart, or create_box command.
<DT><I>Atom_modify sort and first options cannot be used together</I>
<DD>Self-explanatory.
<DT><I>Atom_style command after simulation box is defined</I>
<DD>The atom_style command cannot be used after a read_data,
read_restart, or create_box command.
<DT><I>Attempt to pop empty stack in fix box/relax</I>
<DD>Internal LAMMPS error. Please report it to the developers.
<DT><I>Attempt to push beyond stack limit in fix box/relax</I>
<DD>Internal LAMMPS error. Please report it to the developers.
<DT><I>Attempting to rescale a 0.0 temperature</I>
<DD>Cannot rescale a temperature that is already 0.0.
<DT><I>Bad FENE bond</I>
<DD>Two atoms in a FENE bond have become so far apart that the bond cannot
be computed.
<DT><I>Bad TIP4P angle type for PPPM/TIP4P</I>
<DD>Specified angle type is not valid.
<DT><I>Bad TIP4P bond type for PPPM/TIP4P</I>
<DD>Specified bond type is not valid.
<DT><I>Bad grid of processors</I>
<DD>The 3d grid of processors defined by the processors command does not
match the number of processors LAMMPS is being run on.
<DT><I>Bad kspace_modify slab parameter</I>
<DD>Kspace_modify value for the slab/volume keyword must be >= 2.0.
<DT><I>Bad principal moments</I>
<DD>Fix rigid did not compute the principal moments of inertia of a rigid
group of atoms correctly.
<DT><I>Bias compute does not calculate a velocity bias</I>
<DD>The specified compute must compute a bias for temperature.
<DT><I>Bias compute does not calculate temperature</I>
<DD>The specified compute must compute temperature.
<DT><I>Bias compute group does not match compute group</I>
<DD>The specified compute must operate on the same group as the parent
compute.
<DT><I>Big particle in fix srd cannot be point particle</I>
<DD>Big particles must be extended spheriods or ellipsoids.
<DT><I>Bigint setting in lmptype.h is invalid</I>
<DD>Size of bigint is less than size of tagint.
<DT><I>Bigint setting in lmptype.h is not compatible</I>
<DD>Bigint stored in restart file is not consistent with LAMMPS version
you are running.
<DT><I>Bitmapped lookup tables require int/float be same size</I>
<DD>Cannot use pair tables on this machine, because of word sizes. Use
the pair_modify command with table 0 instead.
<DT><I>Bitmapped table in file does not match requested table</I>
<DD>Setting for bitmapped table in pair_coeff command must match table
in file exactly.
<DT><I>Bitmapped table is incorrect length in table file</I>
<DD>Number of table entries is not a correct power of 2.
<DT><I>Bond and angle potentials must be defined for TIP4P</I>
<DD>Cannot use TIP4P pair potential unless bond and angle potentials
are defined.
<DT><I>Bond atom missing in delete_bonds</I>
<DD>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.
<DT><I>Bond atom missing in set command</I>
<DD>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.
<DT><I>Bond atoms %d %d missing on proc %d at step</I>
<DD>One or both of 2 atoms needed to compute a particular bond are
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.
<DT><I>Bond coeff for hybrid has invalid style</I>
<DD>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.
<DT><I>Bond coeffs are not set</I>
<DD>No bond coefficients have been assigned in the data file or via the
bond_coeff command.
<DT><I>Bond potential must be defined for SHAKE</I>
<DD>Cannot use fix shake unless bond potential is defined.
<DT><I>Bond style hybrid cannot have hybrid as an argument</I>
<DD>Self-explanatory.
<DT><I>Bond style hybrid cannot have none as an argument</I>
<DD>Self-explanatory.
<DT><I>Bond style hybrid cannot use same pair style twice</I>
<DD>Self-explanatory.
<DT><I>Bond style quartic cannot be used with 3,4-body interactions</I>
<DD>No angle, dihedral, or improper styles can be defined when using
bond style quartic.
<DT><I>Bond style quartic requires special_bonds = 1,1,1</I>
<DD>This is a restriction of the current bond quartic implementation.
<DT><I>Bond table parameters did not set N</I>
<DD>List of bond table parameters must include N setting.
<DT><I>Bond table values are not increasing</I>
<DD>The values in the tabulated file must be monotonically increasing.
<DT><I>Bond_coeff command before bond_style is defined</I>
<DD>Coefficients cannot be set in the data file or via the bond_coeff
command until an bond_style has been assigned.
<DT><I>Bond_coeff command before simulation box is defined</I>
<DD>The bond_coeff command cannot be used before a read_data,
read_restart, or create_box command.
<DT><I>Bond_coeff command when no bonds allowed</I>
<DD>The chosen atom style does not allow for bonds to be defined.
<DT><I>Bond_style command when no bonds allowed</I>
<DD>The chosen atom style does not allow for bonds to be defined.
<DT><I>Bonds assigned incorrectly</I>
<DD>Bonds read in from the data file were not assigned correctly to atoms.
This means there is something invalid about the topology definitions.
<DT><I>Bonds defined but no bond types</I>
<DD>The data file header lists bonds but no bond types.
<DT><I>Both sides of boundary must be periodic</I>
<DD>Cannot specify a boundary as periodic only on the lo or hi side. Must
be periodic on both sides.
<DT><I>Boundary command after simulation box is defined</I>
<DD>The boundary command cannot be used after a read_data, read_restart,
or create_box command.
<DT><I>Box bounds are invalid</I>
<DD>The box boundaries specified in the read_data file are invalid. The
lo value must be less than the hi value for all 3 dimensions.
<DT><I>Can not specify Pxy/Pxz/Pyz in fix box/relax with non-triclinic box</I>
<DD>Only triclinic boxes can be used with off-diagonal pressure components.
See the region prism command for details.
<DT><I>Can not specify Pxy/Pxz/Pyz in fix nvt/npt/nph with non-triclinic box</I>
<DD>Only triclinic boxes can be used with off-diagonal pressure components.
See the region prism command for details.
<DT><I>Can only use NEB with 1-processor replicas</I>
<DD>This is current restriction for NEB as implemented in LAMMPS.
<DT><I>Can only use TAD with 1-processor replicas for NEB</I>
<DD>This is current restriction for NEB as implemented in LAMMPS.
<DT><I>Cannot (yet) use PPPM with triclinic box</I>
<DD>This feature is not yet supported.
<DT><I>Cannot add atoms to fix move variable</I>
<DD>Atoms can not be added afterwards to this fix option.
<DT><I>Cannot change box to orthogonal when tilt is non-zero</I>
<DD>Self-explanatory
<DT><I>Cannot change box with certain fixes defined</I>
<DD>The change_box command cannot be used when fix ave/spatial or
fix/deform are defined .
<DT><I>Cannot change box with dumps defined</I>
<DD>Self-explanatory.
<DT><I>Cannot change dump_modify every for dump dcd</I>
<DD>The frequency of writing dump dcd snapshots cannot be changed.
<DT><I>Cannot change dump_modify every for dump xtc</I>
<DD>The frequency of writing dump xtc snapshots cannot be changed.
<DT><I>Cannot change timestep once fix srd is setup</I>
<DD>This is because various SRD properties depend on the timestep
size.
<DT><I>Cannot change timestep with fix pour</I>
<DD>This fix pre-computes some values based on the timestep, so it cannot
be changed during a simulation run.
<DT><I>Cannot compute PPPM G</I>
<DD>LAMMPS failed to compute a valid approximation for the PPPM g_ewald
factor that partitions the computation between real space and k-space.
<DT><I>Cannot create an atom map unless atoms have IDs</I>
<DD>The simulation requires a mapping from global atom IDs to local atoms,
but the atoms that have been defined have no IDs.
<DT><I>Cannot create atoms with undefined lattice</I>
<DD>Must use the lattice command before using the create_atoms
command.
<DT><I>Cannot create/grow a vector/array of pointers for %s</I>
<DD>LAMMPS code is making an illegal call to the templated memory
allocaters, to create a vector or array of pointers.
<DT><I>Cannot create_atoms after reading restart file with per-atom info</I>
<DD>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.
<DT><I>Cannot create_box after simulation box is defined</I>
<DD>The create_box command cannot be used after a read_data, read_restart,
or create_box command.
<DT><I>Cannot currently use pair reax with pair hybrid</I>
<DD>This is not yet supported.
<DT><I>Cannot delete group all</I>
<DD>Self-explanatory.
<DT><I>Cannot delete group currently used by a compute</I>
<DD>Self-explanatory.
<DT><I>Cannot delete group currently used by a dump</I>
<DD>Self-explanatory.
<DT><I>Cannot delete group currently used by a fix</I>
<DD>Self-explanatory.
<DT><I>Cannot delete group currently used by atom_modify first</I>
<DD>Self-explanatory.
<DT><I>Cannot displace_atoms after reading restart file with per-atom info</I>
<DD>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.
<DT><I>Cannot displace_box after reading restart file with per-atom info</I>
<DD>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.
<DT><I>Cannot displace_box on a non-periodic boundary</I>
<DD>Self-explanatory.
<DT><I>Cannot dump sort on atom IDs with no atom IDs defined</I>
<DD>Self-explanatory.
<DT><I>Cannot evaporate atoms in atom_modify first group</I>
<DD>This is a restriction due to the way atoms are organized in
a list to enable the atom_modify first command.
<DT><I>Cannot find delete_bonds group ID</I>
<DD>Group ID used in the delete_bonds command does not exist.
<DT><I>Cannot have both pair_modify shift and tail set to yes</I>
<DD>These 2 options are contradictory.
<DT><I>Cannot open AIREBO potential file %s</I>
<DD>The specified AIREBO potential file cannot be opened. Check that the
path and name are correct.
<DT><I>Cannot open COMB potential file %s</I>
<DD>The specified COMB potential file cannot be opened. Check that the
path and name are correct.
<DT><I>Cannot open EAM potential file %s</I>
<DD>The specified EAM potential file cannot be opened. Check that the
path and name are correct.
<DT><I>Cannot open EIM potential file %s</I>
<DD>The specified EIM potential file cannot be opened. Check that the
path and name are correct.
<DT><I>Cannot open MEAM potential file %s</I>
<DD>The specified MEAM potential file cannot be opened. Check that the
path and name are correct.
<DT><I>Cannot open Stillinger-Weber potential file %s</I>
<DD>The specified SW potential file cannot be opened. Check that the path
and name are correct.
<DT><I>Cannot open Tersoff potential file %s</I>
<DD>The specified Tersoff potential file cannot be opened. Check that the
path and name are correct.
<DT><I>Cannot open dir to search for restart file</I>
<DD>Using a "*" in the name of the restart file will open the current
directory to search for matching file names.
<DT><I>Cannot open dump file</I>
<DD>The output file for the dump command cannot be opened. Check that the
path and name are correct.
<DT><I>Cannot open file %s</I>
<DD>The specified file cannot be opened. Check that the path and name are
correct.
<DT><I>Cannot open fix ave/correlate file %s</I>
<DD>The specified file cannot be opened. Check that the path and name are
correct.
<DT><I>Cannot open fix ave/histo file %s</I>
<DD>The specified file cannot be opened. Check that the path and name are
correct.
<DT><I>Cannot open fix ave/spatial file %s</I>
<DD>The specified file cannot be opened. Check that the path and name are
correct.
<DT><I>Cannot open fix ave/time file %s</I>
<DD>The specified file cannot be opened. Check that the path and name are
correct.
<DT><I>Cannot open fix poems file %s</I>
<DD>The specified file cannot be opened. Check that the path and name are
correct.
<DT><I>Cannot open fix print file %s</I>
<DD>The output file generated by the fix print command cannot be opened
<DT><I>Cannot open fix qeq/comb file %s</I>
<DD>The output file for the fix qeq/combs command cannot be opened.
Check that the path and name are correct.
<DT><I>Cannot open fix reax/bonds file %s</I>
<DD>The output file for the fix reax/bonds command cannot be opened.
Check that the path and name are correct.
<DT><I>Cannot open fix tmd file %s</I>
<DD>The output file for the fix tmd command cannot be opened. Check that
the path and name are correct.
<DT><I>Cannot open fix ttm file %s</I>
<DD>The output file for the fix ttm command cannot be opened. Check that
the path and name are correct.
<DT><I>Cannot open gzipped file</I>
<DD>LAMMPS is attempting to open a gzipped version of the specified file
but was unsuccessful. Check that the path and name are correct.
<DT><I>Cannot open input script %s</I>
<DD>Self-explanatory.
<DT><I>Cannot open log.lammps</I>
<DD>The default LAMMPS log file cannot be opened. Check that the
directory you are running in allows for files to be created.
<DT><I>Cannot open logfile %s</I>
<DD>The LAMMPS log file specified in the input script cannot be opened.
Check that the path and name are correct.
<DT><I>Cannot open logfile</I>
<DD>The LAMMPS log file named in a command-line argument cannot be opened.
Check that the path and name are correct.
<DT><I>Cannot open pair_write file</I>
<DD>The specified output file for pair energies and forces cannot be
opened. Check that the path and name are correct.
<DT><I>Cannot open restart file %s</I>
<DD>Self-explanatory.
<DT><I>Cannot open screen file</I>
<DD>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.
<DT><I>Cannot open universe log file</I>
<DD>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.
<DT><I>Cannot open universe screen file</I>
<DD>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.
<DT><I>Cannot read_data after simulation box is defined</I>
<DD>The read_data command cannot be used after a read_data,
read_restart, or create_box command.
<DT><I>Cannot read_restart after simulation box is defined</I>
<DD>The read_restart command cannot be used after a read_data,
read_restart, or create_box command.
<DT><I>Cannot redefine variable as a different style</I>
<DD>An equal-style variable can be re-defined but only if it was
originally an equal-style variable.
<DT><I>Cannot replicate 2d simulation in z dimension</I>
<DD>The replicate command cannot replicate a 2d simulation in the z
dimension.
<DT><I>Cannot replicate with fixes that store atom quantities</I>
<DD>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.
<DT><I>Cannot reset timestep with a dynamic region defined</I>
<DD>Dynamic regions (see the region command) have a time dependence.
Thus you cannot change the timestep when one or more of these
are defined.
<DT><I>Cannot reset timestep with a time-dependent fix defined</I>
<DD>You cannot reset the timestep when a fix that keeps track of elapsed
time is in place.
<DT><I>Cannot reset timestep with dump file already written to</I>
<DD>Changing the timestep will confuse when a dump file is written. Use
the undump command, then restart the dump file.
<DT><I>Cannot reset timestep with restart file already written</I>
<DD>Changing the timestep will confuse when a restart file is written.
Use the "restart 0" command to turn off restarts, then start them
again.
<DT><I>Cannot restart fix rigid/nvt with different # of chains</I>
<DD>This is because the restart file contains per-chain info.
<DT><I>Cannot run 2d simulation with nonperiodic Z dimension</I>
<DD>Use the boundary command to make the z dimension periodic in order to
run a 2d simulation.
<DT><I>Cannot set both respa pair and inner/middle/outer</I>
<DD>In the rRESPA integrator, you must compute pairwise potentials either
all together (pair), or in pieces (inner/middle/outer). You can't do
both.
<DT><I>Cannot set dipole for this atom style</I>
<DD>This atom style does not support dipole settings for each atom type.
<DT><I>Cannot set dump_modify flush for dump xtc</I>
<DD>Self-explanatory.
<DT><I>Cannot set mass for this atom style</I>
<DD>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.
<DT><I>Cannot set non-zero image flag for non-periodic dimension</I>
<DD>Self-explanatory.
<DT><I>Cannot set non-zero z velocity for 2d simulation</I>
<DD>Self-explanatory.
<DT><I>Cannot set respa middle without inner/outer</I>
<DD>In the rRESPA integrator, you must define both a inner and outer
setting in order to use a middle setting.
<DT><I>Cannot set shape for this atom style</I>
<DD>The atom style does not support this setting.
<DT><I>Cannot set this attribute for this atom style</I>
<DD>The attribute being set does not exist for the defined atom style.
<DT><I>Cannot set variable z velocity for 2d simulation</I>
<DD>Self-explanatory.
<DT><I>Cannot skew triclinic box in z for 2d simulation</I>
<DD>Self-explanatory.
<DT><I>Cannot use Ewald with 2d simulation</I>
<DD>The kspace style ewald cannot be used in 2d simulations. You can use
2d Ewald in a 3d simulation; see the kspace_modify command.
<DT><I>Cannot use Ewald with triclinic box</I>
<DD>This feature is not yet supported.
<DT><I>Cannot use NEB unless atom map exists</I>
<DD>Use the atom_modify command to create an atom map.
<DT><I>Cannot use NEB with a single replica</I>
<DD>Self-explanatory.
<DT><I>Cannot use NEB with atom_modify sort enabled</I>
<DD>This is current restriction for NEB implemented in LAMMPS.
<DT><I>Cannot use PPPM with 2d simulation</I>
<DD>The kspace style pppm cannot be used in 2d simulations. You can use
2d PPPM in a 3d simulation; see the kspace_modify command.
<DT><I>Cannot use PRD with a time-dependent fix defined</I>
<DD>PRD alters the timestep in ways that will mess up these fixes.
<DT><I>Cannot use PRD with a time-dependent region defined</I>
<DD>PRD alters the timestep in ways that will mess up these regions.
<DT><I>Cannot use PRD with atom_modify sort enabled</I>
<DD>This is a current restriction of PRD. You must turn off sorting,
which is enabled by default, via the atom_modify command.
<DT><I>Cannot use PRD with multi-processor replicas unless atom map exists</I>
<DD>Use the atom_modify command to create an atom map.
<DT><I>Cannot use TAD unless atom map exists for NEB</I>
<DD>See atom_modify map command to set this.
<DT><I>Cannot use TAD with a single replica for NEB</I>
<DD>NEB requires multiple replicas.
<DT><I>Cannot use TAD with atom_modify sort enabled for NEB</I>
<DD>This is a current restriction of NEB.
<DT><I>Cannot use a damped dynamics min style with fix box/relax</I>
<DD>This is a current restriction in LAMMPS. Use another minimizer
style.
<DT><I>Cannot use a damped dynamics min style with per-atom DOF</I>
<DD>This is a current restriction in LAMMPS. Use another minimizer
style.
<DT><I>Cannot use compute cluster/atom unless atoms have IDs</I>
<DD>Atom IDs are used to identify clusters.
<DT><I>Cannot use cwiggle in variable formula between runs</I>
<DD>This is a function of elapsed time.
<DT><I>Cannot use delete_atoms unless atoms have IDs</I>
<DD>Your atoms do not have IDs, so the delete_atoms command cannot be
used.
<DT><I>Cannot use delete_bonds with non-molecular system</I>
<DD>Your choice of atom style does not have bonds.
<DT><I>Cannot use fix TMD unless atom map exists</I>
<DD>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.
<DT><I>Cannot use fix ave/spatial z for 2 dimensional model</I>
<DD>Self-explanatory.
<DT><I>Cannot use fix bond/break with non-molecular systems</I>
<DD>Self-explanatory.
<DT><I>Cannot use fix bond/create with non-molecular systems</I>
<DD>Self-explanatory.
<DT><I>Cannot use fix box/relax on a 2nd non-periodic dimension</I>
<DD>When specifying an off-diagonal pressure component, the 2nd of the two
dimensions must be periodic. E.g. if the xy component is specified,
then the y dimension must be periodic.
<DT><I>Cannot use fix box/relax on a non-periodic dimension</I>
<DD>When specifying a diagonal pressure component, the dimension must be
periodic.
<DT><I>Cannot use fix deform on a 2nd non-periodic boundary</I>
<DD>When specifying a tilt factor change, the 2nd of the two dimensions
must be periodic. E.g. if the xy tilt is specified, then the y
dimension must be periodic.
<DT><I>Cannot use fix deform on a non-periodic boundary</I>
<DD>When specifying a change is a box dimension, the dimension must be
periodic.
<DT><I>Cannot use fix deform trate on a box with zero tilt</I>
<DD>The trate style alters the current strain.
<DT><I>Cannot use fix enforce2d with 3d simulation</I>
<DD>Self-explanatory.
<DT><I>Cannot use fix msst without per-type mass defined</I>
<DD>Self-explanatory.
<DT><I>Cannot use fix npt and fix deform on same component of stress tensor</I>
<DD>This would be changing the same box dimension twice.
<DT><I>Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension</I>
<DD>When specifying an off-diagonal pressure component, the 2nd of the two
dimensions must be periodic. E.g. if the xy component is specified,
then the y dimension must be periodic.
<DT><I>Cannot use fix nvt/npt/nph on a non-periodic dimension</I>
<DD>When specifying a diagonal pressure component, the dimension must be
periodic.
<DT><I>Cannot use fix pour with triclinic box</I>
<DD>This feature is not yet supported.
<DT><I>Cannot use fix press/berendsen and fix deform on same component of stress tensor</I>
<DD>These commands both change the box size/shape, so you cannot use both
together.
<DT><I>Cannot use fix press/berendsen on a non-periodic dimension</I>
<DD>Self-explanatory.
<DT><I>Cannot use fix press/berendsen with triclinic box</I>
<DD>Self-explanatory.
<DT><I>Cannot use fix reax/bonds without pair_style reax</I>
<DD>Self-explantory.
<DT><I>Cannot use fix shake with non-molecular system</I>
<DD>Your choice of atom style does not have bonds.
<DT><I>Cannot use fix ttm with 2d simulation</I>
<DD>This is a current restriction of this fix due to the grid it creates.
<DT><I>Cannot use fix ttm with triclinic box</I>
<DD>This is a current restriction of this fix due to the grid it creates.
<DT><I>Cannot use fix wall in periodic dimension</I>
<DD>Self-explanatory.
<DT><I>Cannot use fix wall zlo/zhi for a 2d simulation</I>
<DD>Self-explanatory.
<DT><I>Cannot use fix wall/reflect in periodic dimension</I>
<DD>Self-explanatory.
<DT><I>Cannot use fix wall/reflect zlo/zhi for a 2d simulation</I>
<DD>Self-explanatory.
<DT><I>Cannot use fix wall/srd in periodic dimension</I>
<DD>Self-explanatory.
<DT><I>Cannot use fix wall/srd more than once</I>
<DD>Nor is their a need to since multiple walls can be specified
in one command.
<DT><I>Cannot use fix wall/srd without fix srd</I>
<DD>Self-explanatory.
<DT><I>Cannot use fix wall/srd zlo/zhi for a 2d simulation</I>
<DD>Self-explanatory.
<DT><I>Cannot use force/neigh with triclinic box</I>
<DD>This is a current limitation of the GPU implementation
in LAMMPS.
<DT><I>Cannot use kspace solver on system with no charge</I>
<DD>No atoms in system have a non-zero charge.
<DT><I>Cannot use neighbor bins - box size << cutoff</I>
<DD>Too many neighbor bins will be created. This typically happens when
the simulation box is very small in some dimension, compared to the
neighbor cutoff. Use the "nsq" style instead of "bin" style.
<DT><I>Cannot use newton pair with GPU CHARMM pair style</I>
<DD>See the newton command to change the setting.
<DT><I>Cannot use newton pair with GPU Gay-Berne pair style</I>
<DD>See the newton command to change the setting.
<DT><I>Cannot use newton pair with GPU LJ pair style</I>
<DD>See the newton command to change the setting.
<DT><I>Cannot use newton pair with GPU LJ96 pair style</I>
<DD>See the newton command to change the setting.
<DT><I>Cannot use non-zero forces in an energy minimization</I>
<DD>Fix setforce cannot be used in this manner. Use fix addforce
instead.
<DT><I>Cannot use nonperiodic boundares with fix ttm</I>
<DD>This fix requires a fully periodic simulation box.
<DT><I>Cannot use nonperiodic boundaries with Ewald</I>
<DD>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.
<DT><I>Cannot use nonperiodic boundaries with PPPM</I>
<DD>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.
<DT><I>Cannot use pair hybrid with GPU neighbor builds</I>
<DD>See documentation for fix gpu.
<DT><I>Cannot use pair tail corrections with 2d simulations</I>
<DD>The correction factors are only currently defined for 3d systems.
<DT><I>Cannot use ramp in variable formula between runs</I>
<DD>This is because the ramp() function is time dependent.
<DT><I>Cannot use region INF or EDGE when box does not exist</I>
<DD>Regions that extend to the box boundaries can only be used after the
create_box command has been used.
<DT><I>Cannot use set atom with no atom IDs defined</I>
<DD>Atom IDs are not defined, so they cannot be used to identify an atom.
<DT><I>Cannot use swiggle in variable formula between runs</I>
<DD>This is a function of elapsed time.
<DT><I>Cannot use variable energy with constant force in fix addforce</I>
<DD>This is because for constant force, LAMMPS can compute the change
in energy directly.
<DT><I>Cannot use variable every setting for dump dcd</I>
<DD>The format of DCD dump files requires snapshots be output
at a constant frequency.
<DT><I>Cannot use variable every setting for dump xtc</I>
<DD>The format of this file requires snapshots at regular intervals.
<DT><I>Cannot use vdisplace in variable formula between runs</I>
<DD>This is a function of elapsed time.
<DT><I>Cannot use velocity create loop all unless atoms have IDs</I>
<DD>Atoms in the simulation to do not have IDs, so this style
of velocity creation cannot be performed.
<DT><I>Cannot use wall in periodic dimension</I>
<DD>Self-explanatory.
<DT><I>Cannot wiggle and shear fix wall/gran</I>
<DD>Cannot specify both options at the same time.
<DT><I>Cannot zero momentum of 0 atoms</I>
<DD>The collection of atoms for which momentum is being computed has no
atoms.
<DT><I>Change_box command before simulation box is defined</I>
<DD>Self-explanatory.
<DT><I>Change_box operation is invalid</I>
<DD>Cannot change orthogonal box to orthogonal or a triclinic box to
triclinic.
<DT><I>Communicate group != atom_modify first group</I>
<DD>Self-explanatory.
<DT><I>Compute ID for compute atom/molecule does not exist</I>
<DD>Self-explanatory.
<DT><I>Compute ID for compute reduce does not exist</I>
<DD>Self-explanatory.
<DT><I>Compute ID for fix ave/atom does not exist</I>
<DD>Self-explanatory.
<DT><I>Compute ID for fix ave/correlate does not exist</I>
<DD>Self-explanatory.
<DT><I>Compute ID for fix ave/histo does not exist</I>
<DD>Self-explanatory.
<DT><I>Compute ID for fix ave/spatial does not exist</I>
<DD>Self-explanatory.
<DT><I>Compute ID for fix ave/time does not exist</I>
<DD>Self-explanatory.
<DT><I>Compute ID for fix store/state does not exist</I>
<DD>Self-explanatory.
<DT><I>Compute ID must be alphanumeric or underscore characters</I>
<DD>Self-explanatory.
<DT><I>Compute angle/local used when angles are not allowed</I>
<DD>The atom style does not support angles.
<DT><I>Compute atom/molecule compute array is accessed out-of-range</I>
<DD>Self-explanatory.
<DT><I>Compute atom/molecule compute does not calculate a per-atom array</I>
<DD>Self-explanatory.
<DT><I>Compute atom/molecule compute does not calculate a per-atom vector</I>
<DD>Self-explanatory.
<DT><I>Compute atom/molecule compute does not calculate per-atom values</I>
<DD>Self-explanatory.
<DT><I>Compute atom/molecule fix array is accessed out-of-range</I>
<DD>Self-explanatory.
<DT><I>Compute atom/molecule fix does not calculate a per-atom array</I>
<DD>Self-explanatory.
<DT><I>Compute atom/molecule fix does not calculate a per-atom vector</I>
<DD>Self-explanatory.
<DT><I>Compute atom/molecule fix does not calculate per-atom values</I>
<DD>Self-explanatory.
<DT><I>Compute atom/molecule requires molecular atom style</I>
<DD>Self-explanatory.
<DT><I>Compute atom/molecule variable is not atom-style variable</I>
<DD>Self-explanatory.
<DT><I>Compute bond/local used when bonds are not allowed</I>
<DD>The atom style does not support bonds.
<DT><I>Compute centro/atom requires a pair style be defined</I>
<DD>This is because the computation of the centro-symmetry values
uses a pairwise neighbor list.
<DT><I>Compute cluster/atom cutoff is longer than pairwise cutoff</I>
<DD>Cannot identify clusters beyond cutoff.
<DT><I>Compute cluster/atom requires a pair style be defined</I>
<DD>This is so that the pair style defines a cutoff distance which
is used to find clusters.
<DT><I>Compute cna/atom cutoff is longer than pairwise cutoff</I>
<DD>Self-explantory.
<DT><I>Compute cna/atom requires a pair style be defined</I>
<DD>Self-explantory.
<DT><I>Compute com/molecule requires molecular atom style</I>
<DD>Self-explanatory.
<DT><I>Compute coord/atom cutoff is longer than pairwise cutoff</I>
<DD>Cannot compute coordination at distances longer than the pair cutoff,
since those atoms are not in the neighbor list.
<DT><I>Compute coord/atom requires a pair style be defined</I>
<DD>Self-explantory.
<DT><I>Compute damage/atom requires peridynamic potential</I>
<DD>Damage is a Peridynamic-specific metric. It requires you
to be running a Peridynamics simulation.
<DT><I>Compute dihedral/local used when dihedrals are not allowed</I>
<DD>The atom style does not support dihedrals.
<DT><I>Compute does not allow an extra compute or fix to be reset</I>
<DD>This is an internal LAMMPS error. Please report it to the
developers.
<DT><I>Compute erotate/asphere cannot be used with atom attributes diameter or rmass</I>
<DD>These attributes override the shape and mass settings, so cannot be
used.
<DT><I>Compute erotate/asphere requires atom attributes angmom, quat, shape</I>
<DD>An atom style that defines these attributes must be used.
<DT><I>Compute erotate/asphere requires extended particles</I>
<DD>This compute cannot be used with point paritlces.
<DT><I>Compute erotate/sphere requires atom attribute omega</I>
<DD>An atom style that defines this attribute must be used.
<DT><I>Compute erotate/sphere requires atom attribute radius or shape</I>
<DD>An atom style that defines these attributes must be used.
<DT><I>Compute erotate/sphere requires spherical particle shapes</I>
<DD>Self-explanatory.
<DT><I>Compute event/displace has invalid fix event assigned</I>
<DD>This is an internal LAMMPS error. Please report it to the
developers.
<DT><I>Compute group/group group ID does not exist</I>
<DD>Self-explanatory.
<DT><I>Compute gyration/molecule requires molecular atom style</I>
<DD>Self-explanatory.
<DT><I>Compute heat/flux compute ID does not compute ke/atom</I>
<DD>Self-explanatory.
<DT><I>Compute heat/flux compute ID does not compute pe/atom</I>
<DD>Self-explanatory.
<DT><I>Compute heat/flux compute ID does not compute stress/atom</I>
<DD>Self-explanatory.
<DT><I>Compute improper/local used when impropers are not allowed</I>
<DD>The atom style does not support impropers.
<DT><I>Compute msd/molecule requires molecular atom style</I>
<DD>Self-explanatory.
<DT><I>Compute pair must use group all</I>
<DD>Pair styles accumlate energy on all atoms.
<DT><I>Compute pe must use group all</I>
<DD>Energies computed by potentials (pair, bond, etc) are computed on all
atoms.
<DT><I>Compute pressure must use group all</I>
<DD>Virial contributions computed by potentials (pair, bond, etc) are
computed on all atoms.
<DT><I>Compute pressure temperature ID does not compute temperature</I>
<DD>The compute ID assigned to a pressure computation must compute
temperature.
<DT><I>Compute property/atom for atom property that isn't allocated</I>
<DD>Self-explanatory.
<DT><I>Compute property/local cannot use these inputs together</I>
<DD>Only inputs that generate the same number of datums can be used
togther. E.g. bond and angle quantities cannot be mixed.
<DT><I>Compute property/local for property that isn't allocated</I>
<DD>Self-explanatory.
<DT><I>Compute property/molecule requires molecular atom style</I>
<DD>Self-explanatory.
<DT><I>Compute rdf requires a pair style be defined</I>
<DD>Self-explanatory.
<DT><I>Compute reduce compute array is accessed out-of-range</I>
<DD>Self-explanatory.
<DT><I>Compute reduce compute calculates global values</I>
<DD>A compute that calculates peratom or local values is required.
<DT><I>Compute reduce compute does not calculate a local array</I>
<DD>Self-explanatory.
<DT><I>Compute reduce compute does not calculate a local vector</I>
<DD>Self-explanatory.
<DT><I>Compute reduce compute does not calculate a per-atom array</I>
<DD>Self-explanatory.
<DT><I>Compute reduce compute does not calculate a per-atom vector</I>
<DD>Self-explanatory.
<DT><I>Compute reduce fix array is accessed out-of-range</I>
<DD>Self-explanatory.
<DT><I>Compute reduce fix calculates global values</I>
<DD>A fix that calculates peratom or local values is required.
<DT><I>Compute reduce fix does not calculate a local array</I>
<DD>Self-explanatory.
<DT><I>Compute reduce fix does not calculate a local vector</I>
<DD>Self-explanatory.
<DT><I>Compute reduce fix does not calculate a per-atom array</I>
<DD>Self-explanatory.
<DT><I>Compute reduce fix does not calculate a per-atom vector</I>
<DD>Self-explanatory.
<DT><I>Compute reduce replace requires min or max mode</I>
<DD>Self-explanatory.
<DT><I>Compute reduce variable is not atom-style variable</I>
<DD>Self-explanatory.
<DT><I>Compute temp/asphere cannot be used with atom attributes diameter or rmass</I>
<DD>These attributes override the shape and mass settings, so cannot be
used.
<DT><I>Compute temp/asphere requires atom attributes angmom, quat, shape</I>
<DD>An atom style that defines these attributes must be used.
<DT><I>Compute temp/asphere requires extended particles</I>
<DD>This compute cannot be used with point paritlces.
<DT><I>Compute temp/partial cannot use vz for 2d systemx</I>
<DD>Self-explanatory.
<DT><I>Compute temp/profile cannot bin z for 2d systems</I>
<DD>Self-explanatory.
<DT><I>Compute temp/profile cannot use vz for 2d systemx</I>
<DD>Self-explanatory.
<DT><I>Compute temp/sphere requires atom attribute omega</I>
<DD>An atom style that defines this attribute must be used.
<DT><I>Compute temp/sphere requires atom attribute radius or shape</I>
<DD>An atom style that defines these attributes must be used.
<DT><I>Compute temp/sphere requires spherical particle shapes</I>
<DD>Self-explanatory.
<DT><I>Compute ti kspace style does not exist</I>
<DD>Self-explanatory.
<DT><I>Compute ti pair style does not exist</I>
<DD>Self-explanatory.
<DT><I>Compute ti tail when pair style does not compute tail corrections</I>
<DD>Self-explanatory.
<DT><I>Compute used in variable between runs is not current</I>
<DD>Computes cannot be invoked by a variable in between runs. Thus they
must have been evaluated on the last timestep of the previous run in
order for their value(s) to be accessed. See the doc page for the
variable command for more info.
<DT><I>Compute used in variable thermo keyword between runs is not current</I>
<DD>Some thermo keywords rely on a compute to calculate their value(s).
Computes cannot be invoked by a variable in between runs. Thus they
must have been evaluated on the last timestep of the previous run in
order for their value(s) to be accessed. See the doc page for the
variable command for more info.
<DT><I>Computed temperature for fix temp/berendsen cannot be 0.0</I>
<DD>Self-explanatory.
<DT><I>Computed temperature for fix temp/rescale cannot be 0.0</I>
<DD>Cannot rescale the temperature to a new value if the current
temperature is 0.0.
<DT><I>Could not count initial bonds in fix bond/create</I>
<DD>Could not find one of the atoms in a bond on this processor.
<DT><I>Could not create 3d FFT plan</I>
<DD>The FFT setup in pppm failed.
<DT><I>Could not create 3d remap plan</I>
<DD>The FFT setup in pppm failed.
<DT><I>Could not find atom_modify first group ID</I>
<DD>Self-explanatory.
<DT><I>Could not find compute ID for PRD</I>
<DD>Self-explanatory.
<DT><I>Could not find compute ID for TAD</I>
<DD>Self-explanatory.
<DT><I>Could not find compute ID for temperature bias</I>
<DD>Self-explanatory.
<DT><I>Could not find compute ID to delete</I>
<DD>Self-explanatory.
<DT><I>Could not find compute displace/atom fix ID</I>
<DD>Self-explanatory.
<DT><I>Could not find compute event/displace fix ID</I>
<DD>Self-explanatory.
<DT><I>Could not find compute group ID</I>
<DD>Self-explanatory.
<DT><I>Could not find compute heat/flux compute ID</I>
<DD>Self-explanatory.
<DT><I>Could not find compute msd fix ID</I>
<DD>Self-explanatory.
<DT><I>Could not find compute pressure temperature ID</I>
<DD>The compute ID for calculating temperature does not exist.
<DT><I>Could not find compute_modify ID</I>
<DD>Self-explanatory.
<DT><I>Could not find delete_atoms group ID</I>
<DD>Group ID used in the delete_atoms command does not exist.
<DT><I>Could not find delete_atoms region ID</I>
<DD>Region ID used in the delete_atoms command does not exist.
<DT><I>Could not find displace_atoms group ID</I>
<DD>Group ID used in the displace_atoms command does not exist.
<DT><I>Could not find displace_box group ID</I>
<DD>Group ID used in the displace_box command does not exist.
<DT><I>Could not find dump cfg compute ID</I>
<DD>Self-explanatory.
<DT><I>Could not find dump cfg fix ID</I>
<DD>Self-explanatory.
<DT><I>Could not find dump cfg variable name</I>
<DD>Self-explanatory.
<DT><I>Could not find dump custom compute ID</I>
<DD>The compute ID needed by dump custom to compute a per-atom quantity
does not exist.
<DT><I>Could not find dump custom fix ID</I>
<DD>Self-explanatory.
<DT><I>Could not find dump custom variable name</I>
<DD>Self-explanatory.
<DT><I>Could not find dump group ID</I>
<DD>A group ID used in the dump command does not exist.
<DT><I>Could not find dump local compute ID</I>
<DD>Self-explanatory.
<DT><I>Could not find dump local fix ID</I>
<DD>Self-explanatory.
<DT><I>Could not find dump modify compute ID</I>
<DD>Self-explanatory.
<DT><I>Could not find dump modify fix ID</I>
<DD>Self-explanatory.
<DT><I>Could not find dump modify variable name</I>
<DD>Self-explanatory.
<DT><I>Could not find fix ID to delete</I>
<DD>Self-explanatory.
<DT><I>Could not find fix group ID</I>
<DD>A group ID used in the fix command does not exist.
<DT><I>Could not find fix msst compute ID</I>
<DD>Self-explanatory.
<DT><I>Could not find fix poems group ID</I>
<DD>A group ID used in the fix poems command does not exist.
<DT><I>Could not find fix recenter group ID</I>
<DD>A group ID used in the fix recenter command does not exist.
<DT><I>Could not find fix rigid group ID</I>
<DD>A group ID used in the fix rigid command does not exist.
<DT><I>Could not find fix srd group ID</I>
<DD>Self-explanatory.
<DT><I>Could not find fix_modify ID</I>
<DD>A fix ID used in the fix_modify command does not exist.
<DT><I>Could not find fix_modify pressure ID</I>
<DD>The compute ID for computing pressure does not exist.
<DT><I>Could not find fix_modify temperature ID</I>
<DD>The compute ID for computing temperature does not exist.
<DT><I>Could not find group delete group ID</I>
<DD>Self-explanatory.
<DT><I>Could not find/initialize a specified accelerator device</I>
<DD>Your GPU setup is invalid.
<DT><I>Could not find set group ID</I>
<DD>Group ID specified in set command does not exist.
<DT><I>Could not find thermo compute ID</I>
<DD>Compute ID specified in thermo_style command does not exist.
<DT><I>Could not find thermo custom compute ID</I>
<DD>The compute ID needed by thermo style custom to compute a requested
quantity does not exist.
<DT><I>Could not find thermo custom fix ID</I>
<DD>The fix ID needed by thermo style custom to compute a requested
quantity does not exist.
<DT><I>Could not find thermo custom variable name</I>
<DD>Self-explanatory.
<DT><I>Could not find thermo fix ID</I>
<DD>Fix ID specified in thermo_style command does not exist.
<DT><I>Could not find thermo_modify pressure ID</I>
<DD>The compute ID needed by thermo style custom to compute pressure does
not exist.
<DT><I>Could not find thermo_modify temperature ID</I>
<DD>The compute ID needed by thermo style custom to compute temperature does
not exist.
<DT><I>Could not find undump ID</I>
<DD>A dump ID used in the undump command does not exist.
<DT><I>Could not find velocity group ID</I>
<DD>A group ID used in the velocity command does not exist.
<DT><I>Could not find velocity temperature ID</I>
<DD>The compute ID needed by the velocity command to compute temperature
does not exist.
<DT><I>Could not grab element entry from EIM potential file</I>
<DD>Self-explanatory
<DT><I>Could not grab global entry from EIM potential file</I>
<DD>Self-explanatory.
<DT><I>Could not grab pair entry from EIM potential file</I>
<DD>Self-explanatory.
<DT><I>Could not set finite-size particle attribute in fix rigid</I>
<DD>The particle has a finite size but its attributes could not be
determined.
<DT><I>Coulomb cutoffs of pair hybrid sub-styles do not match</I>
<DD>If using a Kspace solver, all Coulomb cutoffs of long pair styles must
be the same.
<DT><I>Cound not find dump_modify ID</I>
<DD>Self-explanatory.
<DT><I>Create_atoms command before simulation box is defined</I>
<DD>The create_atoms command cannot be used before a read_data,
read_restart, or create_box command.
<DT><I>Create_atoms region ID does not exist</I>
<DD>A region ID used in the create_atoms command does not exist.
<DT><I>Create_box region ID does not exist</I>
<DD>A region ID used in the create_box command does not exist.
<DT><I>Create_box region does not support a bounding box</I>
<DD>Not all regions represent bounded volumes. You cannot use
such a region with the create_box command.
<DT><I>Cyclic loop in joint connections</I>
<DD>Fix poems cannot (yet) work with coupled bodies whose joints connect
the bodies in a ring (or cycle).
<DT><I>Degenerate lattice primitive vectors</I>
<DD>Invalid set of 3 lattice vectors for lattice command.
<DT><I>Delete region ID does not exist</I>
<DD>Self-explanatory.
<DT><I>Delete_atoms command before simulation box is defined</I>
<DD>The delete_atoms command cannot be used before a read_data,
read_restart, or create_box command.
<DT><I>Delete_atoms cutoff > neighbor cutoff</I>
<DD>Cannot delete atoms further away than a processor knows about.
<DT><I>Delete_atoms requires a pair style be defined</I>
<DD>This is because atom deletion within a cutoff uses a pairwise
neighbor list.
<DT><I>Delete_bonds command before simulation box is defined</I>
<DD>The delete_bonds command cannot be used before a read_data,
read_restart, or create_box command.
<DT><I>Delete_bonds command with no atoms existing</I>
<DD>No atoms are yet defined so the delete_bonds command cannot be used.
<DT><I>Deposition region extends outside simulation box</I>
<DD>Self-explanatory.
<DT><I>Did not assign all atoms correctly</I>
<DD>Atoms read in from a data file were not assigned correctly to
processors. This is likely due to some atom coordinates being
outside a non-periodic simulation box.
<DT><I>Did not find all elements in MEAM library file</I>
<DD>The requested elements were not found in the MEAM file.
<DT><I>Did not find fix shake partner info</I>
<DD>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.
<DT><I>Did not find keyword in table file</I>
<DD>Keyword used in pair_coeff command was not found in table file.
<DT><I>Did not set temp for fix rigid/nvt</I>
<DD>The temp keyword must be used.
<DT><I>Dihedral atom missing in delete_bonds</I>
<DD>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.
<DT><I>Dihedral atom missing in set command</I>
<DD>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.
<DT><I>Dihedral atoms %d %d %d %d missing on proc %d at step</I>
<DD>One or more of 4 atoms needed to compute a particular dihedral are
missing on this processor. Typically this is because the pairwise
cutoff is set too short or the dihedral has blown apart and an atom is
too far away.
<DT><I>Dihedral charmm is incompatible with Pair style</I>
<DD>Dihedral style charmm must be used with a pair style charmm
in order for the 1-4 epsilon/sigma parameters to be defined.
<DT><I>Dihedral coeff for hybrid has invalid style</I>
<DD>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.
<DT><I>Dihedral coeffs are not set</I>
<DD>No dihedral coefficients have been assigned in the data file or via
the dihedral_coeff command.
<DT><I>Dihedral style hybrid cannot have hybrid as an argument</I>
<DD>Self-explanatory.
<DT><I>Dihedral style hybrid cannot have none as an argument</I>
<DD>Self-explanatory.
<DT><I>Dihedral style hybrid cannot use same dihedral style twice</I>
<DD>Self-explanatory.
<DT><I>Dihedral_coeff command before dihedral_style is defined</I>
<DD>Coefficients cannot be set in the data file or via the dihedral_coeff
command until an dihedral_style has been assigned.
<DT><I>Dihedral_coeff command before simulation box is defined</I>
<DD>The dihedral_coeff command cannot be used before a read_data,
read_restart, or create_box command.
<DT><I>Dihedral_coeff command when no dihedrals allowed</I>
<DD>The chosen atom style does not allow for dihedrals to be defined.
<DT><I>Dihedral_style command when no dihedrals allowed</I>
<DD>The chosen atom style does not allow for dihedrals to be defined.
<DT><I>Dihedrals assigned incorrectly</I>
<DD>Dihedrals read in from the data file were not assigned correctly to
atoms. This means there is something invalid about the topology
definitions.
<DT><I>Dihedrals defined but no dihedral types</I>
<DD>The data file header lists dihedrals but no dihedral types.
<DT><I>Dimension command after simulation box is defined</I>
<DD>The dimension command cannot be used after a read_data,
read_restart, or create_box command.
<DT><I>Dipole command before simulation box is defined</I>
<DD>The dipole command cannot be used before a read_data,
read_restart, or create_box command.
<DT><I>Displace_atoms command before simulation box is defined</I>
<DD>The displace_atoms command cannot be used before a read_data,
read_restart, or create_box command.
<DT><I>Displace_box command before simulation box is defined</I>
<DD>Self-explanatory.
<DT><I>Displace_box tilt factors require triclinic box</I>
<DD>Cannot use tilt factors unless the simulation box is
non-orthogonal.
<DT><I>Distance must be > 0 for compute event/displace</I>
<DD>Self-explanatory.
<DT><I>Divide by 0 in influence function of pair peri/lps</I>
<DD>This should not normally occur. It is likely a problem with your
model.
<DT><I>Divide by 0 in variable formula</I>
<DD>Self-explanatory.
<DT><I>Domain too large for neighbor bins</I>
<DD>The domain has become extremely large so that neighbor bins cannot be
used. Most likely, one or more atoms have been blown out of the
simulation box to a great distance.
<DT><I>Double precision is not supported on this accelerator.</I>
<DD>In this case, you must compile the GPU library for single precision.
<DT><I>Dump cfg and fix not computed at compatible times</I>
<DD>The fix must produce per-atom quantities on timesteps that dump cfg
needs them.
<DT><I>Dump cfg arguments must start with 'id type xs ys zs'</I>
<DD>This is a requirement of the CFG output format.
<DT><I>Dump cfg requires one snapshot per file</I>
<DD>Use the wildcard "*" character in the filename.
<DT><I>Dump custom and fix not computed at compatible times</I>
<DD>The fix must produce per-atom quantities on timesteps that dump custom
needs them.
<DT><I>Dump custom compute does not calculate per-atom array</I>
<DD>Self-explanatory.
<DT><I>Dump custom compute does not calculate per-atom vector</I>
<DD>Self-explanatory.
<DT><I>Dump custom compute does not compute per-atom info</I>
<DD>Self-explanatory.
<DT><I>Dump custom compute vector is accessed out-of-range</I>
<DD>Self-explanatory.
<DT><I>Dump custom fix does not compute per-atom array</I>
<DD>Self-explanatory.
<DT><I>Dump custom fix does not compute per-atom info</I>
<DD>Self-explanatory.
<DT><I>Dump custom fix does not compute per-atom vector</I>
<DD>Self-explanatory.
<DT><I>Dump custom fix vector is accessed out-of-range</I>
<DD>Self-explanatory.
<DT><I>Dump custom variable is not atom-style variable</I>
<DD>Only atom-style variables generate per-atom quantities, needed for
dump output.
<DT><I>Dump dcd of non-matching # of atoms</I>
<DD>Every snapshot written by dump dcd must contain the same # of atoms.
<DT><I>Dump dcd requires sorting by atom ID</I>
<DD>Use the dump_modify sort command to enable this.
<DT><I>Dump every variable returned a bad timestep</I>
<DD>The variable must return a timestep greater than the current timestep.
<DT><I>Dump local and fix not computed at compatible times</I>
<DD>The fix must produce per-atom quantities on timesteps that dump local
needs them.
<DT><I>Dump local attributes contain no compute or fix</I>
<DD>Self-explanatory.
<DT><I>Dump local cannot sort by atom ID</I>
<DD>This is because dump local does not really dump per-atom info.
<DT><I>Dump local compute does not calculate local array</I>
<DD>Self-explanatory.
<DT><I>Dump local compute does not calculate local vector</I>
<DD>Self-explanatory.
<DT><I>Dump local compute does not compute local info</I>
<DD>Self-explanatory.
<DT><I>Dump local compute vector is accessed out-of-range</I>
<DD>Self-explanatory.
<DT><I>Dump local count is not consistent across input fields</I>
<DD>Every column of output must be the same length.
<DT><I>Dump local fix does not compute local array</I>
<DD>Self-explanatory.
<DT><I>Dump local fix does not compute local info</I>
<DD>Self-explanatory.
<DT><I>Dump local fix does not compute local vector</I>
<DD>Self-explanatory.
<DT><I>Dump local fix vector is accessed out-of-range</I>
<DD>Self-explanatory.
<DT><I>Dump modify compute ID does not compute per-atom array</I>
<DD>Self-explanatory.
<DT><I>Dump modify compute ID does not compute per-atom info</I>
<DD>Self-explanatory.
<DT><I>Dump modify compute ID does not compute per-atom vector</I>
<DD>Self-explanatory.
<DT><I>Dump modify compute ID vector is not large enough</I>
<DD>Self-explanatory.
<DT><I>Dump modify element names do not match atom types</I>
<DD>Number of element names must equal number of atom types.
<DT><I>Dump modify fix ID does not compute per-atom array</I>
<DD>Self-explanatory.
<DT><I>Dump modify fix ID does not compute per-atom info</I>
<DD>Self-explanatory.
<DT><I>Dump modify fix ID does not compute per-atom vector</I>
<DD>Self-explanatory.
<DT><I>Dump modify fix ID vector is not large enough</I>
<DD>Self-explanatory.
<DT><I>Dump modify variable is not atom-style variable</I>
<DD>Self-explanatory.
<DT><I>Dump sort column is invalid</I>
<DD>Self-explanatory.
<DT><I>Dump xtc requires sorting by atom ID</I>
<DD>Use the dump_modify sort command to enable this.
<DT><I>Dump_modify region ID does not exist</I>
<DD>Self-explanatory.
<DT><I>Dumping an atom property that isn't allocated</I>
<DD>The chosen atom style does not define the per-atom quantity being
dumped.
<DT><I>Dumping an atom quantity that isn't allocated</I>
<DD>Only per-atom quantities that are defined for the atom style being
used are allowed.
<DT><I>Duplicate particle in PeriDynamic bond - simulation box is too small</I>
<DD>This is likely because your box length is shorter than 2 times
the bond length.
<DT><I>Electronic temperature dropped below zero</I>
<DD>Something has gone wrong with the fix ttm electron temperature model.
<DT><I>Empty brackets in variable</I>
<DD>There is no variable syntax that uses empty brackets. Check
the variable doc page.
<DT><I>Energy was not tallied on needed timestep</I>
<DD>You are using a thermo keyword that requires potentials to
have tallied energy, but they didn't on this timestep. See the
variable doc page for ideas on how to make this work.
<DT><I>Expected floating point parameter in input script or data file</I>
<DD>The quantity being read is an integer on non-numeric value.
<DT><I>Expected floating point parameter in variable definition</I>
<DD>The quantity being read is a non-numeric value.
<DT><I>Expected integer parameter in input script or data file</I>
<DD>The quantity being read is a floating point or non-numeric value.
<DT><I>Expected integer parameter in variable definition</I>
<DD>The quantity being read is a floating point or non-numeric value.
<DT><I>Failed to allocate %d bytes for array %s</I>
<DD>Your LAMMPS simulation has run out of memory. You need to run a
smaller simulation or on more processors.
<DT><I>Failed to reallocate %d bytes for array %s</I>
<DD>Your LAMMPS simulation has run out of memory. You need to run a
smaller simulation or on more processors.
<DT><I>Fewer SRD bins than processors in some dimension</I>
<DD>This is not allowed. Make your SRD bin size smaller.
<DT><I>Final box dimension due to fix deform is < 0.0</I>
<DD>Self-explanatory.
<DT><I>Fix gpu split must be positive for hybrid pair styles.</I>
<DD>See documentation for fix gpu.
<DT><I>Fix ID for compute atom/molecule does not exist</I>
<DD>Self-explanatory.
<DT><I>Fix ID for compute reduce does not exist</I>
<DD>Self-explanatory.
<DT><I>Fix ID for fix ave/atom does not exist</I>
<DD>Self-explanatory.
<DT><I>Fix ID for fix ave/correlate does not exist</I>
<DD>Self-explanatory.
<DT><I>Fix ID for fix ave/histo does not exist</I>
<DD>Self-explanatory.
<DT><I>Fix ID for fix ave/spatial does not exist</I>
<DD>Self-explanatory.
<DT><I>Fix ID for fix ave/time does not exist</I>
<DD>Self-explanatory.
<DT><I>Fix ID for fix store/state does not exist</I>
<DD>Self-explanatory
<DT><I>Fix ID must be alphanumeric or underscore characters</I>
<DD>Self-explanatory.
<DT><I>Fix SRD cannot have both atom attributes angmom and omega</I>
<DD>Use either spheroid solute particles or fully generalized
aspherical solute particles.
<DT><I>Fix SRD no-slip requires atom attribute torque</I>
<DD>This is because the SRD collisions will impart torque to the solute
particles.
<DT><I>Fix SRD requires atom attribute angmom or omega</I>
<DD>This is because the SRD collisions with cause the solute particles to
rotate.
<DT><I>Fix SRD requires atom attribute radius or shape</I>
<DD>This is because the solute particles must be finite-size particles,
not point particles.
<DT><I>Fix SRD: bad bin assignment for SRD advection</I>
<DD>Something has gone wrong in your SRD model; try using more
conservative settings.
<DT><I>Fix SRD: bad search bin assignment</I>
<DD>Something has gone wrong in your SRD model; try using more
conservative settings.
<DT><I>Fix SRD: bad stencil bin for big particle</I>
<DD>Something has gone wrong in your SRD model; try using more
conservative settings.
<DT><I>Fix SRD: too many big particles in bin</I>
<DD>Reset the ATOMPERBIN parameter at the top of fix_srd.cpp
to a larger value, and re-compile the code.
<DT><I>Fix SRD: too many walls in bin</I>
<DD>This should not happen unless your system has been setup incorrectly.
<DT><I>Fix adapt kspace style does not exist</I>
<DD>Self-explanatory.
<DT><I>Fix adapt pair style does not exist</I>
<DD>Self-explanatory
<DT><I>Fix adapt pair style param not supported</I>
<DD>The pair style does not know about the parameter you specified.
<DT><I>Fix adapt requires atom attribute diameter</I>
<DD>The atom style being used does not specify an atom diameter.
<DT><I>Fix adapt type pair range is not valid for pair hybrid sub-style</I>
<DD>Self-explanatory.
<DT><I>Fix ave/atom compute array is accessed out-of-range</I>
<DD>Self-explanatory.
<DT><I>Fix ave/atom compute does not calculate a per-atom array</I>
<DD>Self-explanatory.
<DT><I>Fix ave/atom compute does not calculate a per-atom vector</I>
<DD>A compute used by fix ave/atom must generate per-atom values.
<DT><I>Fix ave/atom compute does not calculate per-atom values</I>
<DD>A compute used by fix ave/atom must generate per-atom values.
<DT><I>Fix ave/atom fix array is accessed out-of-range</I>
<DD>Self-explanatory.
<DT><I>Fix ave/atom fix does not calculate a per-atom array</I>
<DD>Self-explanatory.
<DT><I>Fix ave/atom fix does not calculate a per-atom vector</I>
<DD>A fix used by fix ave/atom must generate per-atom values.
<DT><I>Fix ave/atom fix does not calculate per-atom values</I>
<DD>A fix used by fix ave/atom must generate per-atom values.
<DT><I>Fix ave/atom variable is not atom-style variable</I>
<DD>A variable used by fix ave/atom must generate per-atom values.
<DT><I>Fix ave/histo cannot input local values in scalar mode</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo cannot input per-atom values in scalar mode</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo compute array is accessed out-of-range</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo compute does not calculate a global array</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo compute does not calculate a global scalar</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo compute does not calculate a global vector</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo compute does not calculate a local array</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo compute does not calculate a local vector</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo compute does not calculate a per-atom array</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo compute does not calculate a per-atom vector</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo compute does not calculate local values</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo compute does not calculate per-atom values</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo compute vector is accessed out-of-range</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo fix array is accessed out-of-range</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo fix does not calculate a global array</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo fix does not calculate a global scalar</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo fix does not calculate a global vector</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo fix does not calculate a local array</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo fix does not calculate a local vector</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo fix does not calculate a per-atom array</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo fix does not calculate a per-atom vector</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo fix does not calculate local values</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo fix does not calculate per-atom values</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo fix vector is accessed out-of-range</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo input is invalid compute</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo input is invalid fix</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo input is invalid variable</I>
<DD>Self-explanatory.
<DT><I>Fix ave/histo inputs are not all global, peratom, or local</I>
<DD>All inputs in a single fix ave/histo command must be of the
same style.
<DT><I>Fix ave/spatial compute does not calculate a per-atom array</I>
<DD>Self-explanatory.
<DT><I>Fix ave/spatial compute does not calculate a per-atom vector</I>
<DD>A compute used by fix ave/spatial must generate per-atom values.
<DT><I>Fix ave/spatial compute does not calculate per-atom values</I>
<DD>A compute used by fix ave/spatial must generate per-atom values.
<DT><I>Fix ave/spatial compute vector is accessed out-of-range</I>
<DD>The index for the vector is out of bounds.
<DT><I>Fix ave/spatial fix does not calculate a per-atom array</I>
<DD>Self-explanatory.
<DT><I>Fix ave/spatial fix does not calculate a per-atom vector</I>
<DD>A fix used by fix ave/spatial must generate per-atom values.
<DT><I>Fix ave/spatial fix does not calculate per-atom values</I>
<DD>A fix used by fix ave/spatial must generate per-atom values.
<DT><I>Fix ave/spatial fix vector is accessed out-of-range</I>
<DD>The index for the vector is out of bounds.
<DT><I>Fix ave/spatial for triclinic boxes requires units reduced</I>
<DD>Self-explanatory.
<DT><I>Fix ave/spatial settings invalid with changing box</I>
<DD>If the ave setting is "running" or "window" and the box size/shape
changes during the simulation, then the units setting must be
"reduced", else the number of bins may change.
<DT><I>Fix ave/spatial variable is not atom-style variable</I>
<DD>A variable used by fix ave/spatial must generate per-atom values.
<DT><I>Fix ave/time cannot set output array intensive/extensive from these inputs</I>
<DD>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.
<DT><I>Fix ave/time cannot use variable with vector mode</I>
<DD>Variables produce scalar values.
<DT><I>Fix ave/time columns are inconsistent lengths</I>
<DD>Self-explanatory.
<DT><I>Fix ave/time compute array is accessed out-of-range</I>
<DD>Self-explanatory.
<DT><I>Fix ave/time compute does not calculate a scalar</I>
<DD>Only computes that calculate a scalar or vector quantity (not a
per-atom quantity) can be used with fix ave/time.
<DT><I>Fix ave/time compute does not calculate a vector</I>
<DD>Only computes that calculate a scalar or vector quantity (not a
per-atom quantity) can be used with fix ave/time.
<DT><I>Fix ave/time compute does not calculate an array</I>
<DD>Self-explanatory.
<DT><I>Fix ave/time compute vector is accessed out-of-range</I>
<DD>The index for the vector is out of bounds.
<DT><I>Fix ave/time fix array is accessed out-of-range</I>
<DD>Self-explanatory.
<DT><I>Fix ave/time fix does not calculate a scalar</I>
<DD>A fix used by fix ave/time must generate global values.
<DT><I>Fix ave/time fix does not calculate a vector</I>
<DD>A fix used by fix ave/time must generate global values.
<DT><I>Fix ave/time fix does not calculate an array</I>
<DD>Self-explanatory.
<DT><I>Fix ave/time fix vector is accessed out-of-range</I>
<DD>The index for the vector is out of bounds.
<DT><I>Fix ave/time variable is not equal-style variable</I>
<DD>A variable used by fix ave/time must generate a global value.
<DT><I>Fix bond/break requires special_bonds = 0,1,1</I>
<DD>This is a restriction of the current fix bond/break implementation.
<DT><I>Fix bond/create cutoff is longer than pairwise cutoff</I>
<DD>This is not allowed because bond creation is done using the
pairwise neighbor list.
<DT><I>Fix bond/create requires special_bonds coul = 0,1,1</I>
<DD>Self-explanatory.
<DT><I>Fix bond/create requires special_bonds lj = 0,1,1</I>
<DD>Self-explanatory.
<DT><I>Fix bond/swap cannot use dihedral or improper styles</I>
<DD>These styles cannot be defined when using this fix.
<DT><I>Fix bond/swap requires pair and bond styles</I>
<DD>Self-explanatory.
<DT><I>Fix bond/swap requires special_bonds = 0,1,1</I>
<DD>Self-explanatory.
<DT><I>Fix box/relax generated negative box length</I>
<DD>The pressure being applied is likely too large. Try applying
it incrementally, to build to the high pressure.
<DT><I>Fix command before simulation box is defined</I>
<DD>The fix command cannot be used before a read_data, read_restart, or
create_box command.
<DT><I>Fix deform is changing yz by too much with changing xy</I>
<DD>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.
<DT><I>Fix deform tilt factors require triclinic box</I>
<DD>Cannot deform the tilt factors of a simulation box unless it
is a triclinic (non-orthogonal) box.
<DT><I>Fix deform volume setting is invalid</I>
<DD>Cannot use volume style unless other dimensions are being controlled.
<DT><I>Fix deposit region cannot be dynamic</I>
<DD>Only static regions can be used with fix deposit.
<DT><I>Fix deposit region does not support a bounding box</I>
<DD>Not all regions represent bounded volumes. You cannot use
such a region with the fix deposit command.
<DT><I>Fix efield requires atom attribute q</I>
<DD>Self-explanatory.
<DT><I>Fix evaporate molecule requires atom attribute molecule</I>
<DD>The atom style being used does not define a molecule ID.
<DT><I>Fix external callback function not set</I>
<DD>This must be done by an external program in order to use this fix.
<DT><I>Fix for fix ave/atom not computed at compatible time</I>
<DD>Fixes generate their values on specific timesteps. Fix ave/atom is
requesting a value on a non-allowed timestep.
<DT><I>Fix for fix ave/correlate not computed at compatible time</I>
<DD>Fixes generate their values on specific timesteps. Fix ave/correlate
is requesting a value on a non-allowed timestep.
<DT><I>Fix for fix ave/histo not computed at compatible time</I>
<DD>Fixes generate their values on specific timesteps. Fix ave/histo is
requesting a value on a non-allowed timestep.
<DT><I>Fix for fix ave/spatial not computed at compatible time</I>
<DD>Fixes generate their values on specific timesteps. Fix ave/spatial is
requesting a value on a non-allowed timestep.
<DT><I>Fix for fix ave/time not computed at compatible time</I>
<DD>Fixes generate their values on specific timesteps. Fix ave/time
is requesting a value on a non-allowed timestep.
<DT><I>Fix for fix store/state not computed at compatible time</I>
<DD>Fixes generate their values on specific timesteps. Fix store/state
is requesting a value on a non-allowed timestep.
<DT><I>Fix freeze requires atom attribute torque</I>
<DD>The atom style defined does not have this attribute.
<DT><I>Fix heat group has no atoms</I>
<DD>Self-explanatory.
<DT><I>Fix heat kinetic energy went negative</I>
<DD>This will cause the velocity rescaling about to be performed by fix
heat to be invalid.
<DT><I>Fix in variable not computed at compatible time</I>
<DD>Fixes generate their values on specific timesteps. The variable is
requesting the values on a non-allowed timestep.
<DT><I>Fix langevin period must be > 0.0</I>
<DD>The time window for temperature relaxation must be > 0
<DT><I>Fix momentum group has no atoms</I>
<DD>Self-explanatory.
<DT><I>Fix move cannot define z or vz variable for 2d problem</I>
<DD>Self-explanatory.
<DT><I>Fix move cannot have 0 length rotation vector</I>
<DD>Self-explanatory.
<DT><I>Fix move cannot rotate aroung non z-axis for 2d problem</I>
<DD>Self-explanatory.
<DT><I>Fix move cannot set linear z motion for 2d problem</I>
<DD>Self-explanatory.
<DT><I>Fix move cannot set wiggle z motion for 2d problem</I>
<DD>Self-explanatory.
<DT><I>Fix msst compute ID does not compute potential energy</I>
<DD>Self-explanatory.
<DT><I>Fix msst compute ID does not compute pressure</I>
<DD>Self-explanatory.
<DT><I>Fix msst compute ID does not compute temperature</I>
<DD>Self-explanatory.
<DT><I>Fix msst requires a periodic box</I>
<DD>Self-explanatory.
<DT><I>Fix msst tscale must satisfy 0 <= tscale < 1</I>
<DD>Self-explanatory.
<DT><I>Fix npt/nph has tilted box too far - box flips are not yet implemented</I>
<DD>This feature has not yet been added. However, if you are applying
an off-diagonal pressure to a fluid, the box may want to tilt indefinitely,
because the fluid cannot support the pressure you are imposing.
<DT><I>Fix nve/asphere cannot be used with atom attributes diameter or rmass</I>
<DD>These attributes override the shape and mass settings, so cannot be
used.
<DT><I>Fix nve/asphere requires atom attributes angmom, quat, torque, shape</I>
<DD>An atom style that specifies these quantities is needed.
<DT><I>Fix nve/asphere requires extended particles</I>
<DD>This fix can only be used for particles with a shape setting.
<DT><I>Fix nve/sphere requires atom attribute diameter or shape</I>
<DD>An atom style that specifies these quantities is needed.
<DT><I>Fix nve/sphere requires atom attribute mu</I>
<DD>An atom style with this attribute is needed.
<DT><I>Fix nve/sphere requires atom attributes omega, torque</I>
<DD>An atom style with these attributes is needed.
<DT><I>Fix nve/sphere requires extended particles</I>
<DD>This fix can only be used for particles of a finite size.
<DT><I>Fix nve/sphere requires spherical particle shapes</I>
<DD>Self-explanatory.
<DT><I>Fix nvt/nph/npt asphere cannot be used with atom attributes diameter or rmass</I>
<DD>Those attributes are for spherical particles.
<DT><I>Fix nvt/nph/npt asphere requires atom attributes quat, angmom, torque, shape</I>
<DD>Those attributes are what are used to define aspherical particles.
<DT><I>Fix nvt/nph/npt asphere requires extended particles</I>
<DD>The shape setting for a particle in the fix group has shape = 0.0,
which means it is a point particle.
<DT><I>Fix nvt/nph/npt sphere requires atom attribute diameter or shape</I>
<DD>An atom style that specifies these quantities is needed.
<DT><I>Fix nvt/nph/npt sphere requires atom attributes omega, torque</I>
<DD>Those attributes are what are used to define spherical particles.
<DT><I>Fix nvt/npt/nph damping parameters must be > 0.0</I>
<DD>Self-explanatory.
<DT><I>Fix nvt/sphere requires extended particles</I>
<DD>This fix can only be used for particles of a finite size.
<DT><I>Fix nvt/sphere requires spherical particle shapes</I>
<DD>Self-explanatory.
<DT><I>Fix orient/fcc file open failed</I>
<DD>The fix orient/fcc command could not open a specified file.
<DT><I>Fix orient/fcc file read failed</I>
<DD>The fix orient/fcc command could not read the needed parameters from a
specified file.
<DT><I>Fix orient/fcc found self twice</I>
<DD>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
<A HREF = "http://lammps.sandia.gov/authors.html">developers</A>.
<DT><I>Fix peri neigh does not exist</I>
<DD>Somehow a fix that the pair style defines has been deleted.
<DT><I>Fix pour region ID does not exist</I>
<DD>Self-explanatory.
<DT><I>Fix pour region cannot be dynamic</I>
<DD>Only static regions can be used with fix pour.
<DT><I>Fix pour region does not support a bounding box</I>
<DD>Not all regions represent bounded volumes. You cannot use
such a region with the fix pour command.
<DT><I>Fix pour requires atom attributes radius, rmass</I>
<DD>The atom style defined does not have these attributes.
<DT><I>Fix press/berendsen damping parameters must be > 0.0</I>
<DD>Self-explanatory.
<DT><I>Fix qeq/comb group has no atoms</I>
<DD>Self-explanatory.
<DT><I>Fix qeq/comb requires atom attribute q</I>
<DD>An atom style with charge must be used to perform charge equilibration.
<DT><I>Fix reax/bonds numbonds > nsbmax_most</I>
<DD>The limit of the number of bonds expected by the ReaxFF force field
was exceeded.
<DT><I>Fix recenter group has no atoms</I>
<DD>Self-explanatory.
<DT><I>Fix rigid atom has non-zero image flag in a non-periodic dimension</I>
<DD>You cannot set image flags for non-periodic dimensions.
<DT><I>Fix rigid molecule requires atom attribute molecule</I>
<DD>Self-explanatory.
<DT><I>Fix rigid/nvt period must be > 0.0</I>
<DD>Self-explanatory
<DT><I>Fix rigid: Bad principal moments</I>
<DD>The principal moments of inertia computed for a rigid body
are not within the required tolerances.
<DT><I>Fix shake cannot be used with minimization</I>
<DD>Cannot use fix shake while doing an energy minimization since
it turns off bonds that should contribute to the energy.
<DT><I>Fix spring couple group ID does not exist</I>
<DD>Self-explanatory.
<DT><I>Fix srd lamda must be >= 0.6 of SRD grid size</I>
<DD>This is a requirement for accuracy reasons.
<DT><I>Fix srd requires SRD particles all have same mass</I>
<DD>Self-explanatory.
<DT><I>Fix srd requires ghost atoms store velocity</I>
<DD>Use the communicate vel yes command to enable this.
<DT><I>Fix srd requires newton pair on</I>
<DD>Self-explanatory.
<DT><I>Fix store/state compute array is accessed out-of-range</I>
<DD>Self-explanatory.
<DT><I>Fix store/state compute does not calculate a per-atom array</I>
<DD>The compute calculates a per-atom vector.
<DT><I>Fix store/state compute does not calculate a per-atom vector</I>
<DD>The compute calculates a per-atom vector.
<DT><I>Fix store/state compute does not calculate per-atom values</I>
<DD>Computes that calculate global or local quantities cannot be used
with fix store/state.
<DT><I>Fix store/state fix array is accessed out-of-range</I>
<DD>Self-explanatory.
<DT><I>Fix store/state fix does not calculate a per-atom array</I>
<DD>The fix calculates a per-atom vector.
<DT><I>Fix store/state fix does not calculate a per-atom vector</I>
<DD>The fix calculates a per-atom array.
<DT><I>Fix store/state fix does not calculate per-atom values</I>
<DD>Fixes that calculate global or local quantities cannot be used with
fix store/state.
<DT><I>Fix store/state for atom property that isn't allocated</I>
<DD>Self-explanatory.
<DT><I>Fix store/state variable is not atom-style variable</I>
<DD>Only atom-style variables calculate per-atom quantities.
<DT><I>Fix temp/berendsen period must be > 0.0</I>
<DD>Self-explanatory.
<DT><I>Fix thermal/conductivity swap value must be positive</I>
<DD>Self-explanatory.
<DT><I>Fix tmd must come after integration fixes</I>
<DD>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.
<DT><I>Fix ttm electron temperatures must be > 0.0</I>
<DD>Self-explanatory.
<DT><I>Fix ttm electronic_density must be > 0.0</I>
<DD>Self-explanatory.
<DT><I>Fix ttm electronic_specific_heat must be > 0.0</I>
<DD>Self-explanatory.
<DT><I>Fix ttm electronic_thermal_conductivity must be >= 0.0</I>
<DD>Self-explanatory.
<DT><I>Fix ttm gamma_p must be > 0.0</I>
<DD>Self-explanatory.
<DT><I>Fix ttm gamma_s must be >= 0.0</I>
<DD>Self-explanatory.
<DT><I>Fix ttm number of nodes must be > 0</I>
<DD>Self-explanatory.
<DT><I>Fix ttm v_0 must be >= 0.0</I>
<DD>Self-explanatory.
<DT><I>Fix used in compute atom/molecule not computed at compatible time</I>
<DD>The fix must produce per-atom quantities on timesteps that the compute
needs them.
<DT><I>Fix used in compute reduce not computed at compatible time</I>
<DD>Fixes generate their values on specific timesteps. Compute sum is
requesting a value on a non-allowed timestep.
<DT><I>Fix viscosity swap value must be positive</I>
<DD>Self-explanatory.
<DT><I>Fix viscosity vtarget value must be positive</I>
<DD>Self-explanatory.
<DT><I>Fix wall cutoff <= 0.0</I>
<DD>Self-explanatory.
<DT><I>Fix wall/colloid cannot be used with atom attribute diameter</I>
<DD>Only finite-size particles defined by the shape command can be used.
<DT><I>Fix wall/colloid requires atom attribute shape</I>
<DD>Self-explanatory.
<DT><I>Fix wall/colloid requires extended particles</I>
<DD>Self-explanatory.
<DT><I>Fix wall/colloid requires spherical particles</I>
<DD>Self-explanatory.
<DT><I>Fix wall/gran is incompatible with Pair style</I>
<DD>Must use a granular pair style to define the parameters needed for
this fix.
<DT><I>Fix wall/gran requires atom attributes radius, omega, torque</I>
<DD>The atom style defined does not have these attributes.
<DT><I>Fix wall/region colloid cannot be used with atom attribute diameter</I>
<DD>Only finite-size particles defined by the shape command can be used.
<DT><I>Fix wall/region colloid requires atom attribute shape</I>
<DD>Self-explanatory.
<DT><I>Fix wall/region colloid requires extended particles</I>
<DD>Self-explanatory.
<DT><I>Fix wall/region colloid requires spherical particles</I>
<DD>Self-explanatory.
<DT><I>Fix wall/region cutoff <= 0.0</I>
<DD>Self-explanatory.
<DT><I>Fix_modify order must be 3 or 5</I>
<DD>Self-explanatory.
<DT><I>Fix_modify pressure ID does not compute pressure</I>
<DD>The compute ID assigned to the fix must compute pressure.
<DT><I>Fix_modify temperature ID does not compute temperature</I>
<DD>The compute ID assigned to the fix must compute temperature.
<DT><I>Found no restart file matching pattern</I>
<DD>When using a "*" in the restart file name, no matching file was found.
<DT><I>GPU is not the first fix for this run</I>
<DD>This is the way the fix must be defined in your input script.
<DT><I>GPU library not compiled for this accelerator</I>
<DD>The GPU library was not built for your accelerator. Check the arch flag in
lib/gpu.
<DT><I>Gmask function in equal-style variable formula</I>
<DD>Gmask is per-atom operation.
<DT><I>Gravity changed since fix pour was created</I>
<DD>Gravity must be static and not dynamic for use with fix pour.
<DT><I>Gravity must point in -y to use with fix pour in 2d</I>
<DD>Gravity must be pointing "down" in a 2d box.
<DT><I>Gravity must point in -z to use with fix pour in 3d</I>
<DD>Gravity must be pointing "down" in a 3d box, i.e. theta = 180.0.
<DT><I>Grmask function in equal-style variable formula</I>
<DD>Grmask is per-atom operation.
<DT><I>Group ID does not exist</I>
<DD>A group ID used in the group command does not exist.
<DT><I>Group ID in variable formula does not exist</I>
<DD>Self-explanatory.
<DT><I>Group command before simulation box is defined</I>
<DD>The group command cannot be used before a read_data, read_restart, or
create_box command.
<DT><I>Group region ID does not exist</I>
<DD>A region ID used in the group command does not exist.
<DT><I>Illegal ... command</I>
<DD>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.
<DT><I>Illegal COMB parameter</I>
<DD>One or more of the coefficients defined in the potential file is
invalid.
<DT><I>Illegal Stillinger-Weber parameter</I>
<DD>One or more of the coefficients defined in the potential file is
invalid.
<DT><I>Illegal Tersoff parameter</I>
<DD>One or more of the coefficients defined in the potential file is
invalid.
<DT><I>Illegal chemical element names</I>
<DD>The name is too long to be a chemical element.
<DT><I>Illegal fix gpu command</I>
<DD>Self-explanatory.
<DT><I>Illegal number of angle table entries</I>
<DD>There must be at least 2 table entries.
<DT><I>Illegal number of bond table entries</I>
<DD>There must be at least 2 table entries.
<DT><I>Illegal number of pair table entries</I>
<DD>There must be at least 2 table entries.
<DT><I>Illegal simulation box</I>
<DD>The lower bound of the simulation box is greater than the upper bound.
<DT><I>Improper atom missing in delete_bonds</I>
<DD>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.
<DT><I>Improper atom missing in set command</I>
<DD>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.
<DT><I>Improper atoms %d %d %d %d missing on proc %d at step</I>
<DD>One or more of 4 atoms needed to compute a particular improper are
missing on this processor. Typically this is because the pairwise
cutoff is set too short or the improper has blown apart and an atom is
too far away.
<DT><I>Improper coeff for hybrid has invalid style</I>
<DD>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.
<DT><I>Improper coeffs are not set</I>
<DD>No improper coefficients have been assigned in the data file or via
the improper_coeff command.
<DT><I>Improper style hybrid cannot have hybrid as an argument</I>
<DD>Self-explanatory.
<DT><I>Improper style hybrid cannot have none as an argument</I>
<DD>Self-explanatory.
<DT><I>Improper style hybrid cannot use same improper style twice</I>
<DD>Self-explanatory.
<DT><I>Improper_coeff command before improper_style is defined</I>
<DD>Coefficients cannot be set in the data file or via the improper_coeff
command until an improper_style has been assigned.
<DT><I>Improper_coeff command before simulation box is defined</I>
<DD>The improper_coeff command cannot be used before a read_data,
read_restart, or create_box command.
<DT><I>Improper_coeff command when no impropers allowed</I>
<DD>The chosen atom style does not allow for impropers to be defined.
<DT><I>Improper_style command when no impropers allowed</I>
<DD>The chosen atom style does not allow for impropers to be defined.
<DT><I>Impropers assigned incorrectly</I>
<DD>Impropers read in from the data file were not assigned correctly to
atoms. This means there is something invalid about the topology
definitions.
<DT><I>Impropers defined but no improper types</I>
<DD>The data file header lists improper but no improper types.
<DT><I>Inconsistent iparam/jparam values in fix bond/create command</I>
<DD>If itype and jtype are the same, then their maxbond and newtype
settings must also be the same.
<DT><I>Incorrect args for angle coefficients</I>
<DD>Self-explanatory. Check the input script or data file.
<DT><I>Incorrect args for bond coefficients</I>
<DD>Self-explanatory. Check the input script or data file.
<DT><I>Incorrect args for dihedral coefficients</I>
<DD>Self-explanatory. Check the input script or data file.
<DT><I>Incorrect args for improper coefficients</I>
<DD>Self-explanatory. Check the input script or data file.
<DT><I>Incorrect args for pair coefficients</I>
<DD>Self-explanatory. Check the input script or data file.
<DT><I>Incorrect args in pair_style command</I>
<DD>Self-explanatory.
<DT><I>Incorrect atom format in data file</I>
<DD>Number of values per atom line in the data file is not consistent with
the atom style.
<DT><I>Incorrect boundaries with slab Ewald</I>
<DD>Must have periodic x,y dimensions and non-periodic z dimension to use
2d slab option with Ewald.
<DT><I>Incorrect boundaries with slab PPPM</I>
<DD>Must have periodic x,y dimensions and non-periodic z dimension to use
2d slab option with PPPM.
<DT><I>Incorrect element names in EAM potential file</I>
<DD>The element names in the EAM file do not match those requested.
<DT><I>Incorrect format in COMB potential file</I>
<DD>Incorrect number of words per line in the potential file.
<DT><I>Incorrect format in MEAM potential file</I>
<DD>Incorrect number of words per line in the potential file.
<DT><I>Incorrect format in NEB coordinate file</I>
<DD>Self-explanatory.
<DT><I>Incorrect format in Stillinger-Weber potential file</I>
<DD>Incorrect number of words per line in the potential file.
<DT><I>Incorrect format in TMD target file</I>
<DD>Format of file read by fix tmd command is incorrect.
<DT><I>Incorrect format in Tersoff potential file</I>
<DD>Incorrect number of words per line in the potential file.
<DT><I>Incorrect multiplicity arg for dihedral coefficients</I>
<DD>Self-explanatory. Check the input script or data file.
<DT><I>Incorrect sign arg for dihedral coefficients</I>
<DD>Self-explanatory. Check the input script or data file.
<DT><I>Incorrect velocity format in data file</I>
<DD>Each atom style defines a format for the Velocity section
of the data file. The read-in lines do not match.
<DT><I>Incorrect weight arg for dihedral coefficients</I>
<DD>Self-explanatory. Check the input script or data file.
<DT><I>Index between variable brackets must be positive</I>
<DD>Self-explanatory.
<DT><I>Indexed per-atom vector in variable formula without atom map</I>
<DD>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.
<DT><I>Induced tilt by displace_box is too large</I>
<DD>The final tilt value must be between -1/2 and 1/2 of the perpendicular
box length.
<DT><I>Initial temperatures not all set in fix ttm</I>
<DD>Self-explantory.
<DT><I>Input line too long after variable substitution</I>
<DD>This is a hard (very large) limit defined in the input.cpp file.
<DT><I>Input line too long: %s</I>
<DD>This is a hard (very large) limit defined in the input.cpp file.
<DT><I>Insertion region extends outside simulation box</I>
<DD>Region specified with fix pour command extends outside the global
simulation box.
<DT><I>Insufficient Jacobi rotations for POEMS body</I>
<DD>Eigensolve for rigid body was not sufficiently accurate.
<DT><I>Insufficient Jacobi rotations for rigid body</I>
<DD>Eigensolve for rigid body was not sufficiently accurate.
<DT><I>Insufficient memory on accelerator. </I>
<DD>Self-explanatory.
<DT><I>Invalid Boolean syntax in if command</I>
<DD>Self-explanatory.
<DT><I>Invalid REAX atom type</I>
<DD>There is a mis-match between LAMMPS atom types and the elements
listed in the ReaxFF force field file.
<DT><I>Invalid angle style</I>
<DD>The choice of angle style is unknown.
<DT><I>Invalid angle table length</I>
<DD>Length must be 2 or greater.
<DT><I>Invalid angle type in Angles section of data file</I>
<DD>Angle type must be positive integer and within range of specified angle
types.
<DT><I>Invalid angle type index for fix shake</I>
<DD>Self-explanatory.
<DT><I>Invalid atom ID in Angles section of data file</I>
<DD>Atom IDs must be positive integers and within range of defined
atoms.
<DT><I>Invalid atom ID in Atoms section of data file</I>
<DD>Atom IDs must be positive integers.
<DT><I>Invalid atom ID in Bonds section of data file</I>
<DD>Atom IDs must be positive integers and within range of defined
atoms.
<DT><I>Invalid atom ID in Dihedrals section of data file</I>
<DD>Atom IDs must be positive integers and within range of defined
atoms.
<DT><I>Invalid atom ID in Impropers section of data file</I>
<DD>Atom IDs must be positive integers and within range of defined
atoms.
<DT><I>Invalid atom ID in Velocities section of data file</I>
<DD>Atom IDs must be positive integers and within range of defined
atoms.
<DT><I>Invalid atom mass for fix shake</I>
<DD>Mass specified in fix shake command must be > 0.0.
<DT><I>Invalid atom style</I>
<DD>The choice of atom style is unknown.
<DT><I>Invalid atom type in Atoms section of data file</I>
<DD>Atom types must range from 1 to specified # of types.
<DT><I>Invalid atom type in create_atoms command</I>
<DD>The create_box command specified the range of valid atom types.
An invalid type is being requested.
<DT><I>Invalid atom type in fix bond/create command</I>
<DD>Self-explanatory.
<DT><I>Invalid atom type in neighbor exclusion list</I>
<DD>Atom types must range from 1 to Ntypes inclusive.
<DT><I>Invalid atom type index for fix shake</I>
<DD>Atom types must range from 1 to Ntypes inclusive.
<DT><I>Invalid atom types in pair_write command</I>
<DD>Atom types must range from 1 to Ntypes inclusive.
<DT><I>Invalid atom vector in variable formula</I>
<DD>The atom vector is not recognized.
<DT><I>Invalid attribute in dump custom command</I>
<DD>Self-explantory.
<DT><I>Invalid attribute in dump local command</I>
<DD>Self-explantory.
<DT><I>Invalid attribute in dump modify command</I>
<DD>Self-explantory.
<DT><I>Invalid bond style</I>
<DD>The choice of bond style is unknown.
<DT><I>Invalid bond table length</I>
<DD>Length must be 2 or greater.
<DT><I>Invalid bond type in Bonds section of data file</I>
<DD>Bond type must be positive integer and within range of specified bond
types.
<DT><I>Invalid bond type in fix bond/break command</I>
<DD>Self-explanatory.
<DT><I>Invalid bond type in fix bond/create command</I>
<DD>Self-explanatory.
<DT><I>Invalid bond type index for fix shake</I>
<DD>Self-explanatory. Check the fix shake command in the input script.
<DT><I>Invalid coeffs for this dihedral style</I>
<DD>Cannot set class 2 coeffs in data file for this dihedral style.
<DT><I>Invalid command-line argument</I>
<DD>One or more command-line arguments is invalid. Check the syntax of
the command you are using to launch LAMMPS.
<DT><I>Invalid compute ID in variable formula</I>
<DD>The compute is not recognized.
<DT><I>Invalid compute style</I>
<DD>Self-explanatory.
<DT><I>Invalid cutoff in communicate command</I>
<DD>Specified cutoff must be >= 0.0.
<DT><I>Invalid cutoffs in pair_write command</I>
<DD>Inner cutoff must be larger than 0.0 and less than outer cutoff.
<DT><I>Invalid d1 or d2 value for pair colloid coeff</I>
<DD>Neither d1 or d2 can be < 0.
<DT><I>Invalid data file section: Angle Coeffs</I>
<DD>Atom style does not allow angles.
<DT><I>Invalid data file section: AngleAngle Coeffs</I>
<DD>Atom style does not allow impropers.
<DT><I>Invalid data file section: AngleAngleTorsion Coeffs</I>
<DD>Atom style does not allow dihedrals.
<DT><I>Invalid data file section: AngleTorsion Coeffs</I>
<DD>Atom style does not allow dihedrals.
<DT><I>Invalid data file section: Angles</I>
<DD>Atom style does not allow angles.
<DT><I>Invalid data file section: Bond Coeffs</I>
<DD>Atom style does not allow bonds.
<DT><I>Invalid data file section: BondAngle Coeffs</I>
<DD>Atom style does not allow angles.
<DT><I>Invalid data file section: BondBond Coeffs</I>
<DD>Atom style does not allow angles.
<DT><I>Invalid data file section: BondBond13 Coeffs</I>
<DD>Atom style does not allow dihedrals.
<DT><I>Invalid data file section: Bonds</I>
<DD>Atom style does not allow bonds.
<DT><I>Invalid data file section: Dihedral Coeffs</I>
<DD>Atom style does not allow dihedrals.
<DT><I>Invalid data file section: Dihedrals</I>
<DD>Atom style does not allow dihedrals.
<DT><I>Invalid data file section: EndBondTorsion Coeffs</I>
<DD>Atom style does not allow dihedrals.
<DT><I>Invalid data file section: Improper Coeffs</I>
<DD>Atom style does not allow impropers.
<DT><I>Invalid data file section: Impropers</I>
<DD>Atom style does not allow impropers.
<DT><I>Invalid data file section: MiddleBondTorsion Coeffs</I>
<DD>Atom style does not allow dihedrals.
<DT><I>Invalid delta_conf in tad command</I>
<DD>The value must be between 0 and 1 inclusive.
<DT><I>Invalid density in Atoms section of data file</I>
<DD>Density value cannot be <= 0.0.
<DT><I>Invalid dihedral style</I>
<DD>The choice of dihedral style is unknown.
<DT><I>Invalid dihedral type in Dihedrals section of data file</I>
<DD>Dihedral type must be positive integer and within range of specified
dihedral types.
<DT><I>Invalid dipole line in data file</I>
<DD>Self-explanatory.
<DT><I>Invalid dipole value</I>
<DD>Self-explanatory.
<DT><I>Invalid dump dcd filename</I>
<DD>Filenames used with the dump dcd style cannot be binary or compressed
or cause multiple files to be written.
<DT><I>Invalid dump frequency</I>
<DD>Dump frequency must be 1 or greater.
<DT><I>Invalid dump style</I>
<DD>The choice of dump style is unknown.
<DT><I>Invalid dump xtc filename</I>
<DD>Filenames used with the dump xtc style cannot be binary or compressed
or cause multiple files to be written.
<DT><I>Invalid dump xyz filename</I>
<DD>Filenames used with the dump xyz style cannot be binary or cause files
to be written by each processor.
<DT><I>Invalid dump_modify threshhold operator</I>
<DD>Operator keyword used for threshold specification in not recognized.
<DT><I>Invalid fix ID in variable formula</I>
<DD>The fix is not recognized.
<DT><I>Invalid fix ave/time off column</I>
<DD>Self-explantory.
<DT><I>Invalid fix box/relax command for a 2d simulation</I>
<DD>Fix box/relax styles involving the z dimension cannot be used in
a 2d simulation.
<DT><I>Invalid fix box/relax command pressure settings</I>
<DD>If multiple dimensions are coupled, those dimensions must be specified.
<DT><I>Invalid fix box/relax pressure settings</I>
<DD>Settings for coupled dimensions must be the same.
<DT><I>Invalid fix nvt/npt/nph command for a 2d simulation</I>
<DD>Cannot control z dimension in a 2d model.
<DT><I>Invalid fix nvt/npt/nph command pressure settings</I>
<DD>If multiple dimensions are coupled, those dimensions must be
specified.
<DT><I>Invalid fix nvt/npt/nph pressure settings</I>
<DD>Settings for coupled dimensions must be the same.
<DT><I>Invalid fix press/berendsen for a 2d simulation</I>
<DD>The z component of pressure cannot be controlled for a 2d model.
<DT><I>Invalid fix press/berendsen pressure settings</I>
<DD>Settings for coupled dimensions must be the same.
<DT><I>Invalid fix style</I>
<DD>The choice of fix style is unknown.
<DT><I>Invalid flag in force field section of restart file</I>
<DD>Unrecognized entry in restart file.
<DT><I>Invalid flag in header section of restart file</I>
<DD>Unrecognized entry in restart file.
<DT><I>Invalid flag in type arrays section of restart file</I>
<DD>Unrecognized entry in restart file.
<DT><I>Invalid frequency in temper command</I>
<DD>Nevery must be > 0.
<DT><I>Invalid group ID in neigh_modify command</I>
<DD>A group ID used in the neigh_modify command does not exist.
<DT><I>Invalid group function in variable formula</I>
<DD>Group function is not recognized.
<DT><I>Invalid group in communicate command</I>
<DD>Self-explanatory.
<DT><I>Invalid improper style</I>
<DD>The choice of improper style is unknown.
<DT><I>Invalid improper type in Impropers section of data file</I>
<DD>Improper type must be positive integer and within range of specified
improper types.
<DT><I>Invalid keyword in angle table parameters</I>
<DD>Self-explanatory.
<DT><I>Invalid keyword in bond table parameters</I>
<DD>Self-explanatory.
<DT><I>Invalid keyword in compute angle/local command</I>
<DD>Self-explanatory.
<DT><I>Invalid keyword in compute bond/local command</I>
<DD>Self-explanatory.
<DT><I>Invalid keyword in compute dihedral/local command</I>
<DD>Self-explanatory.
<DT><I>Invalid keyword in compute improper/local command</I>
<DD>Self-explanatory.
<DT><I>Invalid keyword in compute pair/local command</I>
<DD>Self-explanatory.
<DT><I>Invalid keyword in compute property/atom command</I>
<DD>Self-explanatory.
<DT><I>Invalid keyword in compute property/local command</I>
<DD>Self-explanatory.
<DT><I>Invalid keyword in compute property/molecule command</I>
<DD>Self-explanatory.
<DT><I>Invalid keyword in dump cfg command</I>
<DD>Self-explanatory.
<DT><I>Invalid keyword in pair table parameters</I>
<DD>Keyword used in list of table parameters is not recognized.
<DT><I>Invalid keyword in thermo_style custom command</I>
<DD>One or more specified keywords are not recognized.
<DT><I>Invalid kspace style</I>
<DD>The choice of kspace style is unknown.
<DT><I>Invalid mass line in data file</I>
<DD>Self-explanatory.
<DT><I>Invalid mass value</I>
<DD>Self-explanatory.
<DT><I>Invalid math function in variable formula</I>
<DD>Self-explanatory.
<DT><I>Invalid math/group/special function in variable formula</I>
<DD>Self-explanatory.
<DT><I>Invalid option in lattice command for non-custom style</I>
<DD>Certain lattice keywords are not supported unless the
lattice style is "custom".
<DT><I>Invalid order of forces within respa levels</I>
<DD>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.
<DT><I>Invalid pair style</I>
<DD>The choice of pair style is unknown.
<DT><I>Invalid pair table cutoff</I>
<DD>Cutoffs in pair_coeff command are not valid with read-in pair table.
<DT><I>Invalid pair table length</I>
<DD>Length of read-in pair table is invalid
<DT><I>Invalid radius in Atoms section of data file</I>
<DD>Radius must be >= 0.0.
<DT><I>Invalid random number seed in fix ttm command</I>
<DD>Random number seed must be > 0.
<DT><I>Invalid random number seed in set command</I>
<DD>Random number seed must be > 0.
<DT><I>Invalid region style</I>
<DD>The choice of region style is unknown.
<DT><I>Invalid replace values in compute reduce</I>
<DD>Self-explanatory.
<DT><I>Invalid run command N value</I>
<DD>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.
<DT><I>Invalid run command start/stop value</I>
<DD>Self-explanatory.
<DT><I>Invalid run command upto value</I>
<DD>Self-explanatory.
<DT><I>Invalid seed for Marsaglia random # generator</I>
<DD>The initial seed for this random number generator must be a positive
integer less than or equal to 900 million.
<DT><I>Invalid seed for Park random # generator</I>
<DD>The initial seed for this random number generator must be a positive
integer.
<DT><I>Invalid shape line in data file</I>
<DD>Self-explanatory.
<DT><I>Invalid shape line in data file</I>
<DD>Self-explanatory.
<DT><I>Invalid shape value</I>
<DD>Self-explanatory.
<DT><I>Invalid shear direction for fix wall/gran</I>
<DD>Self-explanatory.
<DT><I>Invalid special function in variable formula</I>
<DD>Self-explanatory.
<DT><I>Invalid style in pair_write command</I>
<DD>Self-explanatory. Check the input script.
<DT><I>Invalid syntax in variable formula</I>
<DD>Self-explanatory.
<DT><I>Invalid t_event in prd command</I>
<DD>Self-explanatory.
<DT><I>Invalid t_event in tad command</I>
<DD>The value must be greater than 0.
<DT><I>Invalid thermo keyword in variable formula</I>
<DD>The keyword is not recognized.
<DT><I>Invalid tmax in tad command</I>
<DD>The value must be greater than 0.0.
<DT><I>Invalid type for dipole set</I>
<DD>Dipole command must set a type from 1-N where N is the number of atom
types.
<DT><I>Invalid type for mass set</I>
<DD>Mass command must set a type from 1-N where N is the number of atom
types.
<DT><I>Invalid type for shape set</I>
<DD>Atom type is out of bounds.
<DT><I>Invalid value in set command</I>
<DD>The value specified for the setting is invalid, likely because it is
too small or too large.
<DT><I>Invalid variable evaluation in variable formula</I>
<DD>A variable used in a formula could not be evaluated.
<DT><I>Invalid variable in next command</I>
<DD>Self-explanatory.
<DT><I>Invalid variable name in variable formula</I>
<DD>Variable name is not recognized.
<DT><I>Invalid variable name</I>
<DD>Variable name used in an input script line is invalid.
<DT><I>Invalid variable style with next command</I>
<DD>Variable styles <I>equal</I> and <I>world</I> cannot be used in a next
command.
<DT><I>Invalid wiggle direction for fix wall/gran</I>
<DD>Self-explanatory.
<DT><I>Invoked angle equil angle on angle style none</I>
<DD>Self-explanatory.
<DT><I>Invoked angle single on angle style none</I>
<DD>Self-explanatory.
<DT><I>Invoked bond equil distance on bond style none</I>
<DD>Self-explanatory.
<DT><I>Invoked bond single on bond style none</I>
<DD>Self-explanatory.
<DT><I>Invoked pair single on pair style none</I>
<DD>A command (e.g. a dump) attempted to invoke the single() function on a
pair style none, which is illegal. You are probably attempting to
compute per-atom quantities with an undefined pair style.
<DT><I>KSpace style has not yet been set</I>
<DD>Cannot use kspace_modify command until a kspace style is set.
<DT><I>KSpace style is incompatible with Pair style</I>
<DD>Setting a kspace style requires that a pair style with a long-range
Coulombic component be selected.
<DT><I>Keyword %s in MEAM parameter file not recognized</I>
<DD>Self-explanatory.
<DT><I>Kspace style requires atom attribute q</I>
<DD>The atom style defined does not have these attributes.
<DT><I>Label wasn't found in input script</I>
<DD>Self-explanatory.
<DT><I>Lattice orient vectors are not orthogonal</I>
<DD>The three specified lattice orientation vectors must be mutually
orthogonal.
<DT><I>Lattice orient vectors are not right-handed</I>
<DD>The three specified lattice orientation vectors must create a
right-handed coordinate system such that a1 cross a2 = a3.
<DT><I>Lattice primitive vectors are collinear</I>
<DD>The specified lattice primitive vectors do not for a unit cell with
non-zero volume.
<DT><I>Lattice settings are not compatible with 2d simulation</I>
<DD>One or more of the specified lattice vectors has a non-zero z
component.
<DT><I>Lattice spacings are invalid</I>
<DD>Each x,y,z spacing must be > 0.
<DT><I>Lattice style incompatible with simulation dimension</I>
<DD>2d simulation can use sq, sq2, or hex lattice. 3d simulation can use
sc, bcc, or fcc lattice.
<DT><I>Log of zero/negative value in variable formula</I>
<DD>Self-explanatory.
<DT><I>MEAM library error %d</I>
<DD>A call to the MEAM Fortran library returned an error.
<DT><I>MPI_LMP_BIGINT and bigint in lmptype.h are not compatible</I>
<DD>The size of the MPI datatype does not match the size of a bigint.
<DT><I>MPI_LMP_TAGINT and tagint in lmptype.h are not compatible</I>
<DD>The size of the MPI datatype does not match the size of a tagint.
<DT><I>Mass command before simulation box is defined</I>
<DD>The mass command cannot be used before a read_data, read_restart, or
create_box command.
<DT><I>Min_style command before simulation box is defined</I>
<DD>The min_style command cannot be used before a read_data, read_restart,
or create_box command.
<DT><I>Minimization could not find thermo_pe compute</I>
<DD>This compute is created by the thermo command. It must have been
explicitly deleted by a uncompute command.
<DT><I>Minimize command before simulation box is defined</I>
<DD>The minimize command cannot be used before a read_data, read_restart,
or create_box command.
<DT><I>Mismatched brackets in variable</I>
<DD>Self-explanatory.
<DT><I>Mismatched compute in variable formula</I>
<DD>A compute is referenced incorrectly or a compute that produces per-atom
values is used in an equal-style variable formula.
<DT><I>Mismatched fix in variable formula</I>
<DD>A fix is referenced incorrectly or a fix that produces per-atom
values is used in an equal-style variable formula.
<DT><I>Mismatched variable in variable formula</I>
<DD>A variable is referenced incorrectly or an atom-style variable that
produces per-atom values is used in an equal-style variable
formula.
<DT><I>Molecular data file has too many atoms</I>
<DD>These kids of data files are currently limited to a number
of atoms that fits in a 32-bit integer.
<DT><I>Molecule count changed in compute atom/molecule</I>
<DD>Number of molecules must remain constant over time.
<DT><I>Molecule count changed in compute com/molecule</I>
<DD>Number of molecules must remain constant over time.
<DT><I>Molecule count changed in compute gyration/molecule</I>
<DD>Number of molecules must remain constant over time.
<DT><I>Molecule count changed in compute msd/molecule</I>
<DD>Number of molecules must remain constant over time.
<DT><I>Molecule count changed in compute property/molecule</I>
<DD>Number of molecules must remain constant over time.
<DT><I>More than one fix deform</I>
<DD>Only one fix deform can be defined at a time.
<DT><I>More than one fix freeze</I>
<DD>Only one of these fixes can be defined, since the granular pair
potentials access it.
<DT><I>More than one fix shake</I>
<DD>Only one fix shake can be defined.
<DT><I>Must define angle_style before Angle Coeffs</I>
<DD>Must use an angle_style command before reading a data file that
defines Angle Coeffs.
<DT><I>Must define angle_style before BondAngle Coeffs</I>
<DD>Must use an angle_style command before reading a data file that
defines Angle Coeffs.
<DT><I>Must define angle_style before BondBond Coeffs</I>
<DD>Must use an angle_style command before reading a data file that
defines Angle Coeffs.
<DT><I>Must define bond_style before Bond Coeffs</I>
<DD>Must use a bond_style command before reading a data file that
defines Bond Coeffs.
<DT><I>Must define dihedral_style before AngleAngleTorsion Coeffs</I>
<DD>Must use a dihedral_style command before reading a data file that
defines AngleAngleTorsion Coeffs.
<DT><I>Must define dihedral_style before AngleTorsion Coeffs</I>
<DD>Must use a dihedral_style command before reading a data file that
defines AngleTorsion Coeffs.
<DT><I>Must define dihedral_style before BondBond13 Coeffs</I>
<DD>Must use a dihedral_style command before reading a data file that
defines BondBond13 Coeffs.
<DT><I>Must define dihedral_style before Dihedral Coeffs</I>
<DD>Must use a dihedral_style command before reading a data file that
defines Dihedral Coeffs.
<DT><I>Must define dihedral_style before EndBondTorsion Coeffs</I>
<DD>Must use a dihedral_style command before reading a data file that
defines EndBondTorsion Coeffs.
<DT><I>Must define dihedral_style before MiddleBondTorsion Coeffs</I>
<DD>Must use a dihedral_style command before reading a data file that
defines MiddleBondTorsion Coeffs.
<DT><I>Must define improper_style before AngleAngle Coeffs</I>
<DD>Must use an improper_style command before reading a data file that
defines AngleAngle Coeffs.
<DT><I>Must define improper_style before Improper Coeffs</I>
<DD>Must use an improper_style command before reading a data file that
defines Improper Coeffs.
<DT><I>Must define pair_style before Pair Coeffs</I>
<DD>Must use a pair_style command before reading a data file that defines
Pair Coeffs.
<DT><I>Must have more than one processor partition to temper</I>
<DD>Cannot use the temper command with only one processor partition. Use
the -partition command-line option.
<DT><I>Must read Atoms before Angles</I>
<DD>The Atoms section of a data file must come before an Angles section.
<DT><I>Must read Atoms before Bonds</I>
<DD>The Atoms section of a data file must come before a Bonds section.
<DT><I>Must read Atoms before Dihedrals</I>
<DD>The Atoms section of a data file must come before a Dihedrals section.
<DT><I>Must read Atoms before Impropers</I>
<DD>The Atoms section of a data file must come before an Impropers
section.
<DT><I>Must read Atoms before Velocities</I>
<DD>The Atoms section of a data file must come before a Velocities
section.
<DT><I>Must set both respa inner and outer</I>
<DD>Cannot use just the inner or outer option with respa without using the
other.
<DT><I>Must specify a region in fix deposit</I>
<DD>The region keyword must be specified with this fix.
<DT><I>Must specify a region in fix pour</I>
<DD>The region keyword must be specified with this fix.
<DT><I>Must use -in switch with multiple partitions</I>
<DD>A multi-partition simulation cannot read the input script from stdin.
The -in command-line option must be used to specify a file.
<DT><I>Must use a block or cylinder region with fix pour</I>
<DD>Self-explanatory.
<DT><I>Must use a block region with fix pour for 2d simulations</I>
<DD>Self-explanatory.
<DT><I>Must use a bond style with TIP4P potential</I>
<DD>TIP4P potentials assume bond lengths in water are constrained
by a fix shake command.
<DT><I>Must use a molecular atom style with fix poems molecule</I>
<DD>Self-explanatory.
<DT><I>Must use a z-axis cylinder with fix pour</I>
<DD>The axis of the cylinder region used with the fix pour command must
be oriented along the z dimension.
<DT><I>Must use an angle style with TIP4P potential</I>
<DD>TIP4P potentials assume angles in water are constrained by a fix shake
command.
<DT><I>Must use atom style with molecule IDs with fix bond/swap</I>
<DD>Self-explanatory.
<DT><I>Must use pair_style comb with fix qeq/comb</I>
<DD>Self-explanatory.
<DT><I>Must use variable energy with fix addforce</I>
<DD>Must define an energy vartiable when applyting a dynamic
force during minimization.
<DT><I>NEB command before simulation box is defined</I>
<DD>Self-explanatory.
<DT><I>NEB requires damped dynamics minimizer</I>
<DD>Use a different minimization style.
<DT><I>NEB requires use of fix neb</I>
<DD>Self-explanatory.
<DT><I>Needed topology not in data file</I>
<DD>The header of the data file indicated that bonds or angles or
dihedrals or impropers would be included, but they were not present.
<DT><I>Neigh_modify exclude molecule requires atom attribute molecule</I>
<DD>Self-explanatory.
<DT><I>Neigh_modify include group != atom_modify first group</I>
<DD>Self-explanatory.
<DT><I>Neighbor delay must be 0 or multiple of every setting</I>
<DD>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.
<DT><I>Neighbor include group not allowed with ghost neighbors</I>
<DD>This is a current restriction within LAMMPS.
<DT><I>Neighbor list overflow, boost neigh_modify one or page</I>
<DD>There are too many neighbors of a single atom. Use the neigh_modify
command to increase the neighbor page size and the max number of
neighbors allowed for one atom.
<DT><I>Neighbor multi not yet enabled for ghost neighbors</I>
<DD>This is a current restriction within LAMMPS.
<DT><I>Neighbor multi not yet enabled for granular</I>
<DD>Self-explanatory.
<DT><I>Neighbor multi not yet enabled for rRESPA</I>
<DD>Self-explanatory.
<DT><I>Neighbor page size must be >= 10x the one atom setting</I>
<DD>This is required to prevent wasting too much memory.
<DT><I>Neighbors of ghost atoms only allowed for full neighbor lists</I>
<DD>This is a current restriction within LAMMPS.
<DT><I>New bond exceeded bonds per atom in fix bond/create</I>
<DD>See the read_data command for info on setting the "extra bond per
atom" header value to allow for additional bonds to be formed.
<DT><I>New bond exceeded special list size in fix bond/create</I>
<DD>See the special_bonds extra command for info on how to leave space in
the special bonds list to allow for additional bonds to be formed.
<DT><I>Newton bond change after simulation box is defined</I>
<DD>The newton command cannot be used to change the newton bond value
after a read_data, read_restart, or create_box command.
<DT><I>No angle style is defined for compute angle/local</I>
<DD>Self-explanatory.
<DT><I>No angles allowed with this atom style</I>
<DD>Self-explanatory. Check data file.
<DT><I>No atoms in data file</I>
<DD>The header of the data file indicated that atoms would be included,
but they were not present.
<DT><I>No basis atoms in lattice</I>
<DD>Basis atoms must be defined for lattice style user.
<DT><I>No bond style is defined for compute bond/local</I>
<DD>Self-explanatory.
<DT><I>No bonds allowed with this atom style</I>
<DD>Self-explanatory. Check data file.
<DT><I>No dihedral style is defined for compute dihedral/local</I>
<DD>Self-explanatory.
<DT><I>No dihedrals allowed with this atom style</I>
<DD>Self-explanatory. Check data file.
<DT><I>No dump custom arguments specified</I>
<DD>The dump custom command requires that atom quantities be specified to
output to dump file.
<DT><I>No dump local arguments specified</I>
<DD>Self-explanatory.
<DT><I>No fix gravity defined for fix pour</I>
<DD>Cannot add poured particles without gravity to move them.
<DT><I>No improper style is defined for compute improper/local</I>
<DD>Self-explanatory.
<DT><I>No impropers allowed with this atom style</I>
<DD>Self-explanatory. Check data file.
<DT><I>No matching element in EAM potential file</I>
<DD>The EAM potential file does not contain elements that match the
requested elements.
<DT><I>No pair hbond/dreiding coefficients set</I>
<DD>Self-explanatory.
<DT><I>No pair style defined for compute group/group</I>
<DD>Cannot calculate group interactions without a pair style defined.
<DT><I>No pair style is defined for compute pair/local</I>
<DD>Self-explanatory.
<DT><I>No pair style is defined for compute property/local</I>
<DD>Self-explanatory.
<DT><I>No rigid bodies defined</I>
<DD>The fix specification did not end up defining any rigid bodies.
<DT><I>Non digit character between brackets in variable</I>
<DD>Self-explantory.
<DT><I>Non integer # of swaps in temper command</I>
<DD>Swap frequency in temper command must evenly divide the total # of
timesteps.
<DT><I>One or more atoms belong to multiple rigid bodies</I>
<DD>Two or more rigid bodies defined by the fix rigid command cannot
contain the same atom.
<DT><I>One or zero atoms in rigid body</I>
<DD>Any rigid body defined by the fix rigid command must contain 2 or more
atoms.
<DT><I>Out of range atoms - cannot compute PPPM</I>
<DD>One or more atoms are attempting to map their charge to a PPPM grid
point that is not owned by a processor. This is likely for one of two
reasons, both of them bad. First, it may mean that an atom near the
boundary of a processor's sub-domain has moved more than 1/2 the
<A HREF = "neighbor.html">neighbor skin distance</A> without neighbor lists being
rebuilt and atoms being migrated to new processors. This also means
you may be missing pairwise interactions that need to be computed.
The solution is to change the re-neighboring criteria via the
<A HREF = "neigh_modify">neigh_modify</A> command. The safest settings are "delay 0
every 1 check yes". Second, it may mean that an atom has moved far
outside a processor's sub-domain or even the entire simulation box.
This indicates bad physics, e.g. due to highly overlapping atoms, too
large a timestep, etc.
<DT><I>Overlapping large/large in pair colloid</I>
<DD>This potential is infinite when there is an overlap.
<DT><I>Overlapping small/large in pair colloid</I>
<DD>This potential is inifinte when there is an overlap.
<DT><I>POEMS fix must come before NPT/NPH fix</I>
<DD>NPT/NPH fix must be defined in input script after all poems fixes,
else the fix contribution to the pressure virial is incorrect.
<DT><I>PPPM grid is too large</I>
<DD>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 precision.
<DT><I>PPPM order cannot be greater than %d</I>
<DD>Self-explanatory.
<DT><I>PPPM order has been reduced to 0</I>
<DD>LAMMPS has attempted to reduce the PPPM order to enable the simulation
to run, but can reduce the order no further. Try increasing the
accuracy of PPPM by reducing the tolerance size, thus inducing a
larger PPPM grid.
<DT><I>PRD command before simulation box is defined</I>
<DD>The prd command cannot be used before a read_data,
read_restart, or create_box command.
<DT><I>PRD nsteps must be multiple of t_event</I>
<DD>Self-explanatory.
<DT><I>PRD t_corr must be multiple of t_event</I>
<DD>Self-explanatory.
<DT><I>Pair coeff for hybrid has invalid style</I>
<DD>Style in pair coeff must have been listed in pair_style command.
<DT><I>Pair cutoff < Respa interior cutoff</I>
<DD>One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs.
<DT><I>Pair dipole/cut requires atom attributes q, mu, torque, dipole</I>
<DD>An atom style that specifies these quantities is needed.
<DT><I>Pair distance < table inner cutoff</I>
<DD>Two atoms are closer together than the pairwise table allows.
<DT><I>Pair distance > table outer cutoff</I>
<DD>Two atoms are further apart than the pairwise table allows.
<DT><I>Pair dpd requires ghost atoms store velocity</I>
<DD>Use the communicate vel yes command to enable this.
<DT><I>Pair gayberne cannot be used with atom attribute diameter</I>
<DD>Finite-size particles must be defined with the shape command.
<DT><I>Pair gayberne epsilon a,b,c coeffs are not all set</I>
<DD>Each atom type involved in pair_style gayberne must
have these 3 coefficients set at least once.
<DT><I>Pair gayberne requires atom attributes quat, torque, shape</I>
<DD>An atom style that defines these attributes must be used.
<DT><I>Pair granular requires atom attributes radius, omega, torque</I>
<DD>The atom style defined does not have these attributes.
<DT><I>Pair granular requires ghost atoms store velocity</I>
<DD>Use the communicate vel yes command to enable this.
<DT><I>Pair granular with shear history requires newton pair off</I>
<DD>This is a current restriction of the implementation of pair
granular styles with history.
<DT><I>Pair hybrid sub-style does not support single call</I>
<DD>You are attempting to invoke a single() call on a pair style
that doesn't support it.
<DT><I>Pair hybrid sub-style is not used</I>
<DD>No pair_coeff command used a sub-style specified in the pair_style
command.
<DT><I>Pair inner cutoff < Respa interior cutoff</I>
<DD>One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs.
<DT><I>Pair inner cutoff >= Pair outer cutoff</I>
<DD>The specified cutoffs for the pair style are inconsistent.
<DT><I>Pair lubricate cannot be used with atom attributes diameter or rmass</I>
<DD>These attributes override the shape and mass settings, so cannot be
used.
<DT><I>Pair lubricate requires atom attribute omega or angmom</I>
<DD>An atom style that defines these attributes must be used.
<DT><I>Pair lubricate requires atom attributes torque and shape</I>
<DD>An atom style that defines these attributes must be used.
<DT><I>Pair lubricate requires extended particles</I>
<DD>This pair style can only be used for particles with a shape
setting.
<DT><I>Pair lubricate requires ghost atoms store velocity</I>
<DD>Use the communicate vel yes command to enable this.
<DT><I>Pair lubricate requires spherical, mono-disperse particles</I>
<DD>This is a current restriction of this pair style.
<DT><I>Pair peri lattice is not identical in x, y, and z</I>
<DD>The lattice defined by the lattice command must be cubic.
<DT><I>Pair peri requires a lattice be defined</I>
<DD>Use the lattice command for this purpose.
<DT><I>Pair peri requires an atom map, see atom_modify</I>
<DD>Even for atomic systems, an atom map is required to find Peridynamic
bonds. Use the atom_modify command to define one.
<DT><I>Pair resquared cannot be used with atom attribute diameter</I>
<DD>This attribute overrides the shape settings, so cannot be used.
<DT><I>Pair resquared epsilon a,b,c coeffs are not all set</I>
<DD>Self-explanatory.
<DT><I>Pair resquared epsilon and sigma coeffs are not all set</I>
<DD>Self-explanatory.
<DT><I>Pair resquared requires atom attributes quat, torque, shape</I>
<DD>An atom style that defines these attributes must be used.
<DT><I>Pair style AIREBO requires atom IDs</I>
<DD>This is a requirement to use the AIREBO potential.
<DT><I>Pair style AIREBO requires newton pair on</I>
<DD>See the newton command. This is a restriction to use the AIREBO
potential.
<DT><I>Pair style COMB requires atom IDs</I>
<DD>This is a requirement to use the AIREBO potential.
<DT><I>Pair style COMB requires atom attribute q</I>
<DD>Self-explanatory.
<DT><I>Pair style COMB requires newton pair on</I>
<DD>See the newton command. This is a restriction to use the COMB
potential.
<DT><I>Pair style MEAM requires newton pair on</I>
<DD>See the newton command. This is a restriction to use the MEAM
potential.
<DT><I>Pair style Stillinger-Weber requires atom IDs</I>
<DD>This is a requirement to use the SW potential.
<DT><I>Pair style Stillinger-Weber requires newton pair on</I>
<DD>See the newton command. This is a restriction to use the SW
potential.
<DT><I>Pair style Tersoff requires atom IDs</I>
<DD>This is a requirement to use the Tersoff potential.
<DT><I>Pair style Tersoff requires newton pair on</I>
<DD>See the newton command. This is a restriction to use the Tersoff
potential.
<DT><I>Pair style born/coul/long requires atom attribute q</I>
<DD>An atom style that defines this attribute must be used.
<DT><I>Pair style buck/coul/cut requires atom attribute q</I>
<DD>The atom style defined does not have this attribute.
<DT><I>Pair style buck/coul/long requires atom attribute q</I>
<DD>The atom style defined does not have these attributes.
<DT><I>Pair style coul/cut requires atom attribute q</I>
<DD>The atom style defined does not have these attributes.
<DT><I>Pair style does not support bond_style quartic</I>
<DD>The pair style does not have a single() function, so it can
not be invoked by bond_style quartic.
<DT><I>Pair style does not support compute group/group</I>
<DD>The pair_style does not have a single() function, so it cannot be
invokded by the compute group/group command.
<DT><I>Pair style does not support compute pair/local</I>
<DD>The pair style does not have a single() function, so it can
not be invoked by fix bond/swap.
<DT><I>Pair style does not support compute property/local</I>
<DD>The pair style does not have a single() function, so it can
not be invoked by fix bond/swap.
<DT><I>Pair style does not support fix bond/swap</I>
<DD>The pair style does not have a single() function, so it can
not be invoked by fix bond/swap.
<DT><I>Pair style does not support pair_write</I>
<DD>The pair style does not have a single() function, so it can
not be invoked by pair write.
<DT><I>Pair style does not support rRESPA inner/middle/outer</I>
<DD>You are attempting to use rRESPA options with a pair style that
does not support them.
<DT><I>Pair style granular with history requires atoms have IDs</I>
<DD>Atoms in the simulation do not have IDs, so history effects
cannot be tracked by the granular pair potential.
<DT><I>Pair style hbond/dreiding requires an atom map, see atom_modify</I>
<DD>Self-explanatory.
<DT><I>Pair style hbond/dreiding requires atom IDs</I>
<DD>Self-explanatory.
<DT><I>Pair style hbond/dreiding requires molecular system</I>
<DD>Self-explanatory.
<DT><I>Pair style hbond/dreiding requires newton pair on</I>
<DD>See the newton command for details.
<DT><I>Pair style hybrid cannot have hybrid as an argument</I>
<DD>Self-explanatory.
<DT><I>Pair style hybrid cannot have none as an argument</I>
<DD>Self-explanatory.
<DT><I>Pair style hybrid cannot use same pair style twice</I>
<DD>The sub-style arguments of pair_style hybrid cannot be duplicated.
Check the input script.
<DT><I>Pair style is incompatible with KSpace style</I>
<DD>If a pair style with a long-range Coulombic component is selected,
then a kspace style must also be used.
<DT><I>Pair style lj/charmm/coul/charmm requires atom attribute q</I>
<DD>The atom style defined does not have these attributes.
<DT><I>Pair style lj/charmm/coul/long requires atom attribute q</I>
<DD>The atom style defined does not have these attributes.
<DT><I>Pair style lj/class2/coul/cut requires atom attribute q</I>
<DD>The atom style defined does not have this attribute.
<DT><I>Pair style lj/class2/coul/long requires atom attribute q</I>
<DD>The atom style defined does not have this attribute.
<DT><I>Pair style lj/cut/coul/cut requires atom attribute q</I>
<DD>The atom style defined does not have this attribute.
<DT><I>Pair style lj/cut/coul/long requires atom attribute q</I>
<DD>The atom style defined does not have this attribute.
<DT><I>Pair style lj/cut/coul/long/tip4p requires atom IDs</I>
<DD>There are no atom IDs defined in the system and the TIP4P potential
requires them to find O,H atoms with a water molecule.
<DT><I>Pair style lj/cut/coul/long/tip4p requires atom attribute q</I>
<DD>The atom style defined does not have these attributes.
<DT><I>Pair style lj/cut/coul/long/tip4p requires newton pair on</I>
<DD>This is because the computation of constraint forces within a water
molecule adds forces to atoms owned by other processors.
<DT><I>Pair style lj/gromacs/coul/gromacs requires atom attribute q</I>
<DD>An atom_style with this attribute is needed.
<DT><I>Pair style peri_lps requires atom style peri</I>
<DD>This is because atom style peri stores quantities needed by
the peridynamic potential.
<DT><I>Pair style peri_pmb requires atom style peri</I>
<DD>This is because atom style peri stores quantities needed by
the peridynamic potential.
<DT><I>Pair style reax requires atom IDs</I>
<DD>This is a requirement to use the ReaxFF potential.
<DT><I>Pair style reax requires newton pair on</I>
<DD>This is a requirement to use the ReaxFF potential.
<DT><I>Pair table cutoffs must all be equal to use with KSpace</I>
<DD>When using pair style table with a long-range KSpace solver, the
cutoffs for all atom type pairs must all be the same, since the
long-range solver starts at that cutoff.
<DT><I>Pair table parameters did not set N</I>
<DD>List of pair table parameters must include N setting.
<DT><I>Pair tersoff/zbl requires metal or real units</I>
<DD>This is a current restriction of this pair potential.
<DT><I>Pair yukawa/colloid cannot be used with atom attribute diameter</I>
<DD>Only finite-size particles defined by the shape command can be used.
<DT><I>Pair yukawa/colloid requires atom attribute shape</I>
<DD>Self-explanatory.
<DT><I>Pair yukawa/colloid requires spherical particles</I>
<DD>Self-explanatory.
<DT><I>Pair_coeff command before pair_style is defined</I>
<DD>Self-explanatory.
<DT><I>Pair_coeff command before simulation box is defined</I>
<DD>The pair_coeff command cannot be used before a read_data,
read_restart, or create_box command.
<DT><I>Pair_modify command before pair_style is defined</I>
<DD>Self-explanatory.
<DT><I>Pair_write command before pair_style is defined</I>
<DD>Self-explanatory.
<DT><I>Particle on or inside fix wall surface</I>
<DD>Particles must be "exterior" to the wall in order for energy/force to
be calculated.
<DT><I>Particle on or inside surface of region used in fix wall/region</I>
<DD>Particles must be "exterior" to the region surface in order for
energy/force to be calculated.
<DT><I>Per-atom compute in equal-style variable formula</I>
<DD>Equal-style variables cannot use per-atom quantities.
<DT><I>Per-atom energy was not tallied on needed timestep</I>
<DD>You are using a thermo keyword that requires potentials to
have tallied energy, but they didn't on this timestep. See the
variable doc page for ideas on how to make this work.
<DT><I>Per-atom fix in equal-style variable formula</I>
<DD>Equal-style variables cannot use per-atom quantities.
<DT><I>Per-atom virial was not tallied on needed timestep</I>
<DD>You are using a thermo keyword that requires potentials to have
tallied the virial, but they didn't on this timestep. See the
variable doc page for ideas on how to make this work.
<DT><I>Per-processor system is too big</I>
<DD>The number of owned atoms plus ghost atoms on a single
processor must fit in 32-bit integer.
<DT><I>Potential energy ID for fix neb does not exist</I>
<DD>Self-explanatory.
<DT><I>Potential file has duplicate entry</I>
<DD>The potential file for a SW or Tersoff potential has more than
one entry for the same 3 ordered elements.
<DT><I>Potential file is missing an entry</I>
<DD>The potential file for a SW or Tersoff potential does not have a
needed entry.
<DT><I>Power by 0 in variable formula</I>
<DD>Self-explanatory.
<DT><I>Pressure ID for fix box/relax does not exist</I>
<DD>The compute ID needed to compute pressure for the fix does not
exist.
<DT><I>Pressure ID for fix modify does not exist</I>
<DD>Self-explanatory.
<DT><I>Pressure ID for fix npt/nph does not exist</I>
<DD>Self-explanatory.
<DT><I>Pressure ID for fix press/berendsen does not exist</I>
<DD>The compute ID needed to compute pressure for the fix does not
exist.
<DT><I>Pressure ID for thermo does not exist</I>
<DD>The compute ID needed to compute pressure for thermodynamics does not
exist.
<DT><I>Pressure control can not be used with fix nvt/asphere</I>
<DD>Self-explanatory.
<DT><I>Pressure control can not be used with fix nvt/sllod</I>
<DD>Self-explanatory.
<DT><I>Pressure control can not be used with fix nvt/sphere</I>
<DD>Self-explanatory.
<DT><I>Pressure control can not be used with fix nvt</I>
<DD>Self-explanatory.
<DT><I>Pressure control must be used with fix nph/asphere</I>
<DD>Self-explanatory.
<DT><I>Pressure control must be used with fix nph/sphere</I>
<DD>Self-explanatory.
<DT><I>Pressure control must be used with fix nph</I>
<DD>Self-explanatory.
<DT><I>Pressure control must be used with fix npt/asphere</I>
<DD>Self-explanatory.
<DT><I>Pressure control must be used with fix npt/sphere</I>
<DD>Self-explanatory.
<DT><I>Pressure control must be used with fix npt</I>
<DD>Self-explanatory.
<DT><I>Processor count in z must be 1 for 2d simulation</I>
<DD>Self-explanatory.
<DT><I>Processor partitions are inconsistent</I>
<DD>The total number of processors in all partitions must match the number
of processors LAMMPS is running on.
<DT><I>Processors command after simulation box is defined</I>
<DD>The processors command cannot be used after a read_data, read_restart,
or create_box command.
<DT><I>Quaternion creation numeric error</I>
<DD>A numeric error occurred in the creation of a rigid body by the fix
rigid command.
<DT><I>R0 < 0 for fix spring command</I>
<DD>Equilibrium spring length is invalid.
<DT><I>Reax_defs.h setting for NATDEF is too small</I>
<DD>Edit the setting in the ReaxFF library and re-compile the
library and re-build LAMMPS.
<DT><I>Reax_defs.h setting for NNEIGHMAXDEF is too small</I>
<DD>Edit the setting in the ReaxFF library and re-compile the
library and re-build LAMMPS.
<DT><I>Region ID for compute reduce/region does not exist</I>
<DD>Self-explanatory.
<DT><I>Region ID for compute temp/region does not exist</I>
<DD>Self-explanatory.
<DT><I>Region ID for dump cfg does not exist</I>
<DD>Self-explanatory.
<DT><I>Region ID for dump custom does not exist</I>
<DD>Self-explanatory.
<DT><I>Region ID for fix addforce does not exist</I>
<DD>Self-explanatory.
<DT><I>Region ID for fix ave/spatial does not exist</I>
<DD>Self-explanatory.
<DT><I>Region ID for fix aveforce does not exist</I>
<DD>Self-explanatory.
<DT><I>Region ID for fix deposit does not exist</I>
<DD>Self-explanatory.
<DT><I>Region ID for fix evaporate does not exist</I>
<DD>Self-explanatory.
<DT><I>Region ID for fix heat does not exist</I>
<DD>Self-explanatory.
<DT><I>Region ID for fix setforce does not exist</I>
<DD>Self-explanatory.
<DT><I>Region ID for fix wall/region does not exist</I>
<DD>Self-explanatory.
<DT><I>Region ID in variable formula does not exist</I>
<DD>Self-explanatory.
<DT><I>Region cannot have 0 length rotation vector</I>
<DD>Self-explanatory.
<DT><I>Region intersect region ID does not exist</I>
<DD>Self-explanatory.
<DT><I>Region union or intersect cannot be dynamic</I>
<DD>The sub-regions can be dynamic, but not the combined region.
<DT><I>Region union region ID does not exist</I>
<DD>One or more of the region IDs specified by the region union command
does not exist.
<DT><I>Replacing a fix, but new style != old style</I>
<DD>A fix ID can be used a 2nd time, but only if the style matches the
previous fix. In this case it is assumed you with to reset a fix's
parameters. This error may mean you are mistakenly re-using a fix ID
when you do not intend to.
<DT><I>Replicate command before simulation box is defined</I>
<DD>The replicate command cannot be used before a read_data, read_restart,
or create_box command.
<DT><I>Replicate did not assign all atoms correctly</I>
<DD>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.
<DT><I>Replicated molecular system atom IDs are too big</I>
<DD>See the setting for the allowed atom ID size in the src/lmptype.h
file.
<DT><I>Replicated system is too big</I>
<DD>See the setting for bigint in the src/lmptype.h file.
<DT><I>Resetting timestep is not allowed with fix move</I>
<DD>This is because fix move is moving atoms based on elapsed time.
<DT><I>Respa inner cutoffs are invalid</I>
<DD>The first cutoff must be <= the second cutoff.
<DT><I>Respa levels must be >= 1</I>
<DD>Self-explanatory.
<DT><I>Respa middle cutoffs are invalid</I>
<DD>The first cutoff must be <= the second cutoff.
<DT><I>Reuse of compute ID</I>
<DD>A compute ID cannot be used twice.
<DT><I>Reuse of dump ID</I>
<DD>A dump ID cannot be used twice.
<DT><I>Reuse of region ID</I>
<DD>A region ID cannot be used twice.
<DT><I>Rigid body has degenerate moment of inertia</I>
<DD>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.
<DT><I>Rigid fix must come before NPT/NPH fix</I>
<DD>NPT/NPH fix must be defined in input script after all rigid fixes,
else the rigid fix contribution to the pressure virial is
incorrect.
<DT><I>Rmask function in equal-style variable formula</I>
<DD>Rmask is per-atom operation.
<DT><I>Run command before simulation box is defined</I>
<DD>The run command cannot be used before a read_data, read_restart, or
create_box command.
<DT><I>Run command start value is after start of run</I>
<DD>Self-explanatory.
<DT><I>Run command stop value is before end of run</I>
<DD>Self-explanatory.
<DT><I>Run_style command before simulation box is defined</I>
<DD>The run_style command cannot be used before a read_data,
read_restart, or create_box command.
<DT><I>SRD bin size for fix srd differs from user request</I>
<DD>Fix SRD had to adjust the bin size to fit the simulation box.
<DT><I>SRD bins for fix srd are not cubic enough</I>
<DD>The bin shape is not within tolerance of cubic.
<DT><I>Same dimension twice in fix ave/spatial</I>
<DD>Self-explanatory.
<DT><I>Set command before simulation box is defined</I>
<DD>The set command cannot be used before a read_data, read_restart,
or create_box command.
<DT><I>Set command with no atoms existing</I>
<DD>No atoms are yet defined so the set command cannot be used.
<DT><I>Set region ID does not exist</I>
<DD>Region ID specified in set command does not exist.
<DT><I>Shake angles have different bond types</I>
<DD>All 3-atom angle-constrained SHAKE clusters specified by the fix shake
command that are the same angle type, must also have the same bond
types for the 2 bonds in the angle.
<DT><I>Shake atoms %d %d %d %d missing on proc %d at step</I>
<DD>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.
<DT><I>Shake atoms %d %d %d missing on proc %d at step</I>
<DD>The 3 atoms in a single shake cluster specified by the fix shake
command are not all accessible to a processor. This probably means
an atom has moved too far.
<DT><I>Shake atoms %d %d missing on proc %d at step</I>
<DD>The 2 atoms in a single shake cluster specified by the fix shake
command are not all accessible to a processor. This probably means
an atom has moved too far.
<DT><I>Shake cluster of more than 4 atoms</I>
<DD>A single cluster specified by the fix shake command can have no more
than 4 atoms.
<DT><I>Shake clusters are connected</I>
<DD>A single cluster specified by the fix shake command must have a single
central atom with up to 3 other atoms bonded to it.
<DT><I>Shake determinant = 0.0</I>
<DD>The determinant of the matrix being solved for a single cluster
specified by the fix shake command is numerically invalid.
<DT><I>Shake fix must come before NPT/NPH fix</I>
<DD>NPT fix must be defined in input script after SHAKE fix, else the
SHAKE fix contribution to the pressure virial is incorrect.
<DT><I>Shape command before simulation box is defined</I>
<DD>Self-explanatory.
<DT><I>Smallint setting in lmptype.h is invalid</I>
<DD>It has to be the size of an integer.
<DT><I>Smallint setting in lmptype.h is not compatible</I>
<DD>Smallint stored in restart file is not consistent with LAMMPS version
you are running.
<DT><I>Sqrt of negative value in variable formula</I>
<DD>Self-explanatory.
<DT><I>Substitution for illegal variable</I>
<DD>Input script line contained a variable that could not be substituted
for.
<DT><I>System in data file is too big</I>
<DD>See the setting for bigint in the src/lmptype.h file.
<DT><I>TAD nsteps must be multiple of t_event</I>
<DD>Self-explanatory.
<DT><I>TIP4P hydrogen has incorrect atom type</I>
<DD>The TIP4P pairwise computation found an H atom whose type does not
agree with the specified H type.
<DT><I>TIP4P hydrogen is missing</I>
<DD>The TIP4P pairwise computation failed to find the correct H atom
within a water molecule.
<DT><I>TMD target file did not list all group atoms</I>
<DD>The target file for the fix tmd command did not list all atoms in the
fix group.
<DT><I>Tad command before simulation box is defined</I>
<DD>Self-explanatory.
<DT><I>Tagint setting in lmptype.h is invalid</I>
<DD>Tagint must be as large or larger than smallint.
<DT><I>Tagint setting in lmptype.h is not compatible</I>
<DD>Smallint stored in restart file is not consistent with LAMMPS version
you are running.
<DT><I>Target temperature for fix nvt/npt/nph cannot be 0.0</I>
<DD>Self-explanatory.
<DT><I>Target temperature for fix rigid/nvt cannot be 0.0</I>
<DD>Self-explanatory.
<DT><I>Temper command before simulation box is defined</I>
<DD>The temper command cannot be used before a read_data, read_restart, or
create_box command.
<DT><I>Temperature ID for fix bond/swap does not exist</I>
<DD>Self-explanatory.
<DT><I>Temperature ID for fix box/relax does not exist</I>
<DD>Self-explanatory.
<DT><I>Temperature ID for fix nvt/nph/npt does not exist</I>
<DD>Self-explanatory.
<DT><I>Temperature ID for fix press/berendsen does not exist</I>
<DD>Self-explanatory.
<DT><I>Temperature ID for fix temp/berendsen does not exist</I>
<DD>Self-explanatory.
<DT><I>Temperature ID for fix temp/rescale does not exist</I>
<DD>Self-explanatory.
<DT><I>Temperature control can not be used with fix nph/asphere</I>
<DD>Self-explanatory.
<DT><I>Temperature control can not be used with fix nph/sphere</I>
<DD>Self-explanatory.
<DT><I>Temperature control can not be used with fix nph</I>
<DD>Self-explanatory.
<DT><I>Temperature control must be used with fix npt/asphere</I>
<DD>Self-explanatory.
<DT><I>Temperature control must be used with fix npt/sphere</I>
<DD>Self-explanatory.
<DT><I>Temperature control must be used with fix npt</I>
<DD>Self-explanatory.
<DT><I>Temperature control must be used with fix nvt/asphere</I>
<DD>Self-explanatory.
<DT><I>Temperature control must be used with fix nvt/sllod</I>
<DD>Self-explanatory.
<DT><I>Temperature control must be used with fix nvt/sphere</I>
<DD>Self-explanatory.
<DT><I>Temperature control must be used with fix nvt</I>
<DD>Self-explanatory.
<DT><I>Temperature for fix nvt/sllod does not have a bias</I>
<DD>The specified compute must compute temperature with a bias.
<DT><I>Tempering could not find thermo_pe compute</I>
<DD>This compute is created by the thermo command. It must have been
explicitly deleted by a uncompute command.
<DT><I>Tempering fix ID is not defined</I>
<DD>The fix ID specified by the temper command does not exist.
<DT><I>Tempering temperature fix is not valid</I>
<DD>The fix specified by the temper command is not one that controls
temperature (nvt or langevin).
<DT><I>Thermo and fix not computed at compatible times</I>
<DD>Fixes generate values on specific timesteps. The thermo output
does not match these timesteps.
<DT><I>Thermo compute array is accessed out-of-range</I>
<DD>Self-explanatory.
<DT><I>Thermo compute does not compute array</I>
<DD>Self-explanatory.
<DT><I>Thermo compute does not compute scalar</I>
<DD>Self-explanatory.
<DT><I>Thermo compute does not compute vector</I>
<DD>Self-explanatory.
<DT><I>Thermo compute vector is accessed out-of-range</I>
<DD>Self-explanatory.
<DT><I>Thermo custom variable cannot be indexed</I>
<DD>Self-explanatory.
<DT><I>Thermo custom variable is not equal-style variable</I>
<DD>Only equal-style variables can be output with thermodynamics, not
atom-style variables.
<DT><I>Thermo every variable returned a bad timestep</I>
<DD>The variable must return a timestep greater than the current timestep.
<DT><I>Thermo fix array is accessed out-of-range</I>
<DD>Self-explanatory.
<DT><I>Thermo fix does not compute array</I>
<DD>Self-explanatory.
<DT><I>Thermo fix does not compute scalar</I>
<DD>Self-explanatory.
<DT><I>Thermo fix does not compute vector</I>
<DD>Self-explanatory.
<DT><I>Thermo fix vector is accessed out-of-range</I>
<DD>Self-explanatory.
<DT><I>Thermo keyword in variable requires lattice be defined</I>
<DD>The xlat, ylat, zlat keywords refer to lattice properties.
<DT><I>Thermo keyword in variable requires thermo to use/init pe</I>
<DD>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.
<DT><I>Thermo keyword in variable requires thermo to use/init press</I>
<DD>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.
<DT><I>Thermo keyword in variable requires thermo to use/init temp</I>
<DD>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.
<DT><I>Thermo keyword requires lattice be defined</I>
<DD>The xlat, ylat, zlat keywords refer to lattice properties.
<DT><I>Thermo style does not use press</I>
<DD>Cannot use thermo_modify to set this parameter since the thermo_style
is not computing this quantity.
<DT><I>Thermo style does not use temp</I>
<DD>Cannot use thermo_modify to set this parameter since the thermo_style
is not computing this quantity.
<DT><I>Thermo_modify int format does not contain d character</I>
<DD>Self-explanatory.
<DT><I>Thermo_modify pressure ID does not compute pressure</I>
<DD>The specified compute ID does not compute pressure.
<DT><I>Thermo_modify temperature ID does not compute temperature</I>
<DD>The specified compute ID does not compute temperature.
<DT><I>Thermo_style command before simulation box is defined</I>
<DD>The thermo_style command cannot be used before a read_data,
read_restart, or create_box command.
<DT><I>This variable thermo keyword cannot be used between runs</I>
<DD>Keywords that refer to time (such as cpu, elapsed) do not
make sense in between runs.
<DT><I>Threshhold for an atom property that isn't allocated</I>
<DD>A dump threshhold has been requested on a quantity that is
not defined by the atom style used in this simulation.
<DT><I>Timestep must be >= 0</I>
<DD>Specified timestep size is invalid.
<DT><I>Too big a problem to use velocity create loop all</I>
<DD>The system size must fit in a 32-bit integer to use this option.
<DT><I>Too big a timestep for dump dcd</I>
<DD>The timestep must fit in a 32-bit integer to use this dump style.
<DT><I>Too big a timestep for dump xtc</I>
<DD>The timestep must fit in a 32-bit integer to use this dump style.
<DT><I>Too few bits for lookup table</I>
<DD>Table size specified via pair_modify command does not work with your
machine's floating point representation.
<DT><I>Too many atom sorting bins</I>
<DD>This is likely due to an immense simulation box that has blown up
to a large size.
<DT><I>Too many atoms for dump dcd</I>
<DD>The system size must fit in a 32-bit integer to use this dump
style.
<DT><I>Too many atoms for dump xtc</I>
<DD>The system size must fit in a 32-bit integer to use this dump
style.
<DT><I>Too many atoms to dump sort</I>
<DD>Cannot sort when running with more than 2^31 atoms.
<DT><I>Too many exponent bits for lookup table</I>
<DD>Table size specified via pair_modify command does not work with your
machine's floating point representation.
<DT><I>Too many groups</I>
<DD>The maximum number of atom groups (including the "all" group) is
given by MAX_GROUP in group.cpp and is 32.
<DT><I>Too many iterations</I>
<DD>You must use a number of iterations that fit in a 32-bit integer
for minimization.
<DT><I>Too many mantissa bits for lookup table</I>
<DD>Table size specified via pair_modify command does not work with your
machine's floating point representation.
<DT><I>Too many masses for fix shake</I>
<DD>The fix shake command cannot list more masses than there are atom
types.
<DT><I>Too many neighbor bins</I>
<DD>This is likely due to an immense simulation box that has blown up
to a large size.
<DT><I>Too many timesteps for NEB</I>
<DD>You must use a number of timesteps that fit in a 32-bit integer
for NEB.
<DT><I>Too many total atoms</I>
<DD>See the setting for bigint in the src/lmptype.h file.
<DT><I>Too many total bits for bitmapped lookup table</I>
<DD>Table size specified via pair_modify command is too large. Note that
a value of N generates a 2^N size table.
<DT><I>Too many touching neighbors - boost MAXTOUCH</I>
<DD>A granular simulation has too many neighbors touching one atom. The
MAXTOUCH parameter in fix_shear_history.cpp must be set larger and
LAMMPS must be re-built.
<DT><I>Too much per-proc info for dump</I>
<DD>Number of local atoms times number of columns must fit in a 32-bit
integer for dump.
<DT><I>Tree structure in joint connections</I>
<DD>Fix poems cannot (yet) work with coupled bodies whose joints connect
the bodies in a tree structure.
<DT><I>Triclinic box must be periodic in skewed dimensions</I>
<DD>This is a requirement for using a non-orthogonal box. E.g. to set a
non-zero xy tilt, both x and y must be periodic dimensions.
<DT><I>Triclinic box skew is too large</I>
<DD>The displacement in a skewed direction must be less than half the box
length in that dimension. E.g. the xy tilt must be between -half and
+half of the x box length.
<DT><I>Tried to convert a double to int, but input_double > INT_MAX</I>
<DD>Self-explanatory.
<DT><I>Two groups cannot be the same in fix spring couple</I>
<DD>Self-explanatory.
<DT><I>Unbalanced quotes in input line</I>
<DD>No matching end double quote was found following a leading double
quote.
<DT><I>Unexpected end of data file</I>
<DD>LAMMPS hit the end of the data file while attempting to read a
section. Something is wrong with the format of the data file.
<DT><I>Units command after simulation box is defined</I>
<DD>The units command cannot be used after a read_data, read_restart, or
create_box command.
<DT><I>Universe/uloop variable count < # of partitions</I>
<DD>A universe or uloop style variable must specify a number of values >= to the
number of processor partitions.
<DT><I>Unknown command: %s</I>
<DD>The command is not known to LAMMPS. Check the input script.
<DT><I>Unknown identifier in data file: %s</I>
<DD>A section of the data file cannot be read by LAMMPS.
<DT><I>Unknown table style in angle style table</I>
<DD>Self-explanatory.
<DT><I>Unknown table style in bond style table</I>
<DD>Self-explanatory.
<DT><I>Unknown table style in pair_style command</I>
<DD>Style of table is invalid for use with pair_style table command.
<DT><I>Unrecognized lattice type in MEAM file 1</I>
<DD>The lattice type in an entry of the MEAM library file is not
valid.
<DT><I>Unrecognized lattice type in MEAM file 2</I>
<DD>The lattice type in an entry of the MEAM parameter file is not
valid.
<DT><I>Unrecognized pair style in compute pair command</I>
<DD>Self-explanatory.
<DT><I>Use of compute temp/ramp with undefined lattice</I>
<DD>Must use lattice command with compute temp/ramp command if units
option is set to lattice.
<DT><I>Use of displace_atoms with undefined lattice</I>
<DD>Must use lattice command with displace_atoms command if units option
is set to lattice.
<DT><I>Use of displace_box with undefined lattice</I>
<DD>Must use lattice command with displace_box command if units option is
set to lattice.
<DT><I>Use of fix ave/spatial with undefined lattice</I>
<DD>A lattice must be defined to use fix ave/spatial with units = lattice.
<DT><I>Use of fix deform with undefined lattice</I>
<DD>A lattice must be defined to use fix deform with units = lattice.
<DT><I>Use of fix deposit with undefined lattice</I>
<DD>Must use lattice command with compute fix deposit command if units
option is set to lattice.
<DT><I>Use of fix dt/reset with undefined lattice</I>
<DD>Must use lattice command with fix dt/reset command if units option is
set to lattice.
<DT><I>Use of fix indent with undefined lattice</I>
<DD>The lattice command must be used to define a lattice before using the
fix indent command.
<DT><I>Use of fix move with undefined lattice</I>
<DD>Must use lattice command with fix move command if units option is
set to lattice.
<DT><I>Use of fix recenter with undefined lattice</I>
<DD>Must use lattice command with fix recenter command if units option is
set to lattice.
<DT><I>Use of fix wall with undefined lattice</I>
<DD>Must use lattice command with fix wall command if units option is set
to lattice.
<DT><I>Use of region with undefined lattice</I>
<DD>If scale = lattice (the default) for the region command, then a
lattice must first be defined via the lattice command.
<DT><I>Use of velocity with undefined lattice</I>
<DD>If scale = lattice (the default) for the velocity set or velocity ramp
command, then a lattice must first be defined via the lattice command.
<DT><I>Using fix nvt/sllod with inconsistent fix deform remap option</I>
<DD>Fix nvt/sllod requires that deforming atoms have a velocity profile
provided by "remap v" as a fix deform option.
<DT><I>Using fix nvt/sllod with no fix deform defined</I>
<DD>Self-explanatory.
<DT><I>Using fix srd with inconsistent fix deform remap option</I>
<DD>When shearing the box in an SRD simulation, the remap v option for fix
deform needs to be used.
<DT><I>Variable evaluation before simulation box is defined</I>
<DD>Cannot evaluate a compute or fix or atom-based value in a variable
before the simulation has been setup.
<DT><I>Variable for compute ti is invalid style</I>
<DD>Self-explanatory.
<DT><I>Variable for dump every is invalid style</I>
<DD>Only equal-style variables can be used.
<DT><I>Variable for fix adapt is invalid style</I>
<DD>Only equal-style variables can be used.
<DT><I>Variable for fix addforce is invalid style</I>
<DD>Self-explanatory.
<DT><I>Variable for fix aveforce is invalid style</I>
<DD>Only equal-style variables can be used.
<DT><I>Variable for fix efield is invalid style</I>
<DD>Only equal-style variables can be used.
<DT><I>Variable for fix indent is invalid style</I>
<DD>Only equal-style variables can be used.
<DT><I>Variable for fix indent is not equal style</I>
<DD>Only equal-style variables can be used.
<DT><I>Variable for fix move is invalid style</I>
<DD>Only equal-style variables can be used.
<DT><I>Variable for fix setforce is invalid style</I>
<DD>Only equal-style variables can be used.
<DT><I>Variable for fix wall is invalid style</I>
<DD>Only equal-style variables can be used.
<DT><I>Variable for fix wall/reflect is invalid style</I>
<DD>Only equal-style variables can be used.
<DT><I>Variable for fix wall/srd is invalid style</I>
<DD>Only equal-style variables can be used.
<DT><I>Variable for region is invalid style</I>
<DD>Only equal-style variables can be used.
<DT><I>Variable for region is not equal style</I>
<DD>Self-explanatory.
<DT><I>Variable for thermo every is invalid style</I>
<DD>Only equal-style variables can be used.
<DT><I>Variable for velocity set is invalid style</I>
<DD>Only atom-style variables can be used.
<DT><I>Variable formula compute array is accessed out-of-range</I>
<DD>Self-explanatory.
<DT><I>Variable formula compute vector is accessed out-of-range</I>
<DD>Self-explanatory.
<DT><I>Variable formula fix array is accessed out-of-range</I>
<DD>Self-explanatory.
<DT><I>Variable formula fix vector is accessed out-of-range</I>
<DD>Self-explanatory.
<DT><I>Variable name for compute atom/molecule does not exist</I>
<DD>Self-explanatory.
<DT><I>Variable name for compute reduce does not exist</I>
<DD>Self-explanatory.
<DT><I>Variable name for compute ti does not exist</I>
<DD>Self-explanatory.
<DT><I>Variable name for dump every does not exist</I>
<DD>Self-explanatory.
<DT><I>Variable name for fix adapt does not exist</I>
<DD>Self-explanatory.
<DT><I>Variable name for fix addforce does not exist</I>
<DD>Self-explanatory.
<DT><I>Variable name for fix ave/atom does not exist</I>
<DD>Self-explanatory.
<DT><I>Variable name for fix ave/correlate does not exist</I>
<DD>Self-explanatory.
<DT><I>Variable name for fix ave/histo does not exist</I>
<DD>Self-explanatory.
<DT><I>Variable name for fix ave/spatial does not exist</I>
<DD>Self-explanatory.
<DT><I>Variable name for fix ave/time does not exist</I>
<DD>Self-explanatory.
<DT><I>Variable name for fix aveforce does not exist</I>
<DD>Self-explanatory.
<DT><I>Variable name for fix efield does not exist</I>
<DD>Self-explanatory.
<DT><I>Variable name for fix indent does not exist</I>
<DD>Self-explanatory.
<DT><I>Variable name for fix move does not exist</I>
<DD>Self-explanatory.
<DT><I>Variable name for fix setforce does not exist</I>
<DD>Self-explanatory.
<DT><I>Variable name for fix store/state does not exist</I>
<DD>Self-explanatory.
<DT><I>Variable name for fix wall does not exist</I>
<DD>Self-explanatory.
<DT><I>Variable name for fix wall/reflect does not exist</I>
<DD>Self-explanatory.
<DT><I>Variable name for fix wall/srd does not exist</I>
<DD>Self-explanatory.
<DT><I>Variable name for region does not exist</I>
<DD>Self-explanatory.
<DT><I>Variable name for thermo every does not exist</I>
<DD>Self-explanatory.
<DT><I>Variable name for velocity set does not exist</I>
<DD>Self-explanatory.
<DT><I>Variable name must be alphanumeric or underscore characters</I>
<DD>Self-explanatory.
<DT><I>Velocity command before simulation box is defined</I>
<DD>The velocity command cannot be used before a read_data, read_restart,
or create_box command.
<DT><I>Velocity command with no atoms existing</I>
<DD>A velocity command has been used, but no atoms yet exist.
<DT><I>Velocity ramp in z for a 2d problem</I>
<DD>Self-explanatory.
<DT><I>Velocity temperature ID does not compute temperature</I>
<DD>The compute ID given to the velocity command must compute
temperature.
<DT><I>Virial was not tallied on needed timestep</I>
<DD>You are using a thermo keyword that requires potentials to
have tallied the virial, but they didn't on this timestep. See the
variable doc page for ideas on how to make this work.
<DT><I>Wall defined twice in fix wall command</I>
<DD>Self-explanatory.
<DT><I>Wall defined twice in fix wall/reflect command</I>
<DD>Self-explanatory.
<DT><I>Wall defined twice in fix wall/srd command</I>
<DD>Self-explanatory.
<DT><I>Weighted neighbor list values are too big</I>
<DD>You must have less atoms per processor to use this
style neighbor list.
<DT><I>World variable count doesn't match # of partitions</I>
<DD>A world-style variable must specify a number of values equal to the
number of processor partitions.
<DT><I>Write_restart command before simulation box is defined</I>
<DD>The write_restart command cannot be used before a read_data,
read_restart, or create_box command.
<DT><I>Zero-length lattice orient vector</I>
<DD>Self-explanatory.
</DL>
<H4><A NAME = "warn"></A>Warnings:
</H4>
<DL>
<DT><I>All element names have been set to 'C' for dump cfg</I>
<DD>Use the dump_modify command if you wish to override this.
<DT><I>Atom with molecule ID = 0 included in compute molecule group</I>
<DD>The group used in a compute command that operates on moleclues
includes atoms with no molecule ID. This is probably not what you
want.
<DT><I>Broken bonds will not alter angles, dihedrals, or impropers</I>
<DD>See the doc page for fix bond/break for more info on this
restriction.
<DT><I>Building an occasional neighobr list when atoms may have moved too far</I>
<DD>This can cause LAMMPS to crash when the neighbor list is built.
The solution is to check for building the regular neighbor lists
more frequently.
<DT><I>Compute cna/atom cutoff may be too large to find ghost atom neighbors</I>
<DD>The neighbor cutoff used may not encompass enough ghost atoms
to perform this operation correctly.
<DT><I>Computing temperature of portions of rigid bodies</I>
<DD>The group defined by the temperature compute does not encompass all
the atoms in one or more rigid bodies, so the change in
degrees-of-freedom for the atoms in those partial rigid bodies will
not be accounted for.
<DT><I>Created bonds will not create angles, dihedrals, or impropers</I>
<DD>See the doc page for fix bond/create for more info on this
restriction.
<DT><I>Dihedral problem: %d %d %d %d %d %d</I>
<DD>Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.
<DT><I>Dump dcd/xtc timestamp may be wrong with fix dt/reset</I>
<DD>If the fix changes the timestep, the dump dcd file will not
reflect the change.
<DT><I>FENE bond too long: %d %d %d %g</I>
<DD>A FENE bond has stretched dangerously far. It's interaction strength
will be truncated to attempt to prevent the bond from blowing up.
<DT><I>FENE bond too long: %d %g</I>
<DD>A FENE bond has stretched dangerously far. It's interaction strength
will be truncated to attempt to prevent the bond from blowing up.
<DT><I>Fix SRD walls overlap but fix srd overlap not set</I>
<DD>You likely want to set this in your input script.
<DT><I>Fix bond/swap will ignore defined angles</I>
<DD>See the doc page for fix bond/swap for more info on this
restriction.
<DT><I>Fix move does not update angular momentum</I>
<DD>Atoms store this quantity, but fix move does not (yet) update it.
<DT><I>Fix move does not update quaternions</I>
<DD>Atoms store this quantity, but fix move does not (yet) update it.
<DT><I>Fix recenter should come after all other integration fixes</I>
<DD>Other fixes may change the position of the center-of-mass, so
fix recenter should come last.
<DT><I>Fix srd SRD moves may trigger frequent reneighboring</I>
<DD>This is because the SRD particles may move long distances.
<DT><I>Fix srd grid size > 1/4 of big particle diameter</I>
<DD>This may cause accuracy problems.
<DT><I>Fix srd no-slip wall collisions with bin shifting</I>
<DD>This is an inconsistent setting in your input script.
<DT><I>Fix srd particle moved outside valid domain</I>
<DD>This may indicate a problem with your simulation parameters.
<DT><I>Fix srd particles may move > big particle diameter</I>
<DD>This may cause accuracy problems.
<DT><I>Fix srd viscosity < 0.0 due to low SRD density</I>
<DD>This may cause accuracy problems.
<DT><I>Fix thermal/conductivity comes before fix ave/spatial</I>
<DD>The order of these 2 fixes in your input script is such that fix
thermal/conductivity comes first. If you are using fix ave/spatial to
measure the temperature profile induced by fix viscosity, then this
may cause a glitch in the profile since you are averaging immediately
after swaps have occurred. Flipping the order of the 2 fixes
typically helps.
<DT><I>Fix viscosity comes before fix ave/spatial</I>
<DD>The order of these 2 fixes in your input script is such that
fix viscosity comes first. If you are using fix ave/spatial
to measure the velocity profile induced by fix viscosity, then
this may cause a glitch in the profile since you are averaging
immediately after swaps have occurred. Flipping the order
of the 2 fixes typically helps.
<DT><I>Group for fix_modify temp != fix group</I>
<DD>The fix_modify command is specifying a temperature computation that
computes a temperature on a different group of atoms than the fix
itself operates on. This is probably not what you want to do.
<DT><I>Improper problem: %d %d %d %d %d %d</I>
<DD>Conformation of the 4 listed improper atoms is extreme; you may want
to check your simulation geometry.
<DT><I>Kspace_modify slab param < 2.0 may cause unphysical behavior</I>
<DD>The kspace_modify slab parameter should be larger to insure periodic
grids padded with empty space do not overlap.
<DT><I>Less insertions than requested</I>
<DD>Less atom insertions occurred on this timestep due to the fix pour
command than were scheduled. This is probably because there were too
many overlaps detected.
<DT><I>Lost atoms: original %.15g current %.15g</I>
<DD>A thermodynamic computation has detected lost atoms.
<DT><I>Mismatch between velocity and compute groups</I>
<DD>The temperature computation used by the velocity command will not be
on the same group of atoms that velocities are being set for.
<DT><I>More than one compute centro/atom</I>
<DD>It is not efficient to use compute centro/atom more than once.
<DT><I>More than one compute cluster/atom</I>
<DD>It is not efficient to use compute cluster/atom more than once.
<DT><I>More than one compute cna/atom defined</I>
<DD>It is not efficient to use compute cna/atom more than once.
<DT><I>More than one compute coord/atom</I>
<DD>It is not efficient to use compute coord/atom more than once.
<DT><I>More than one compute damage/atom</I>
<DD>It is not efficient to use compute ke/atom more than once.
<DT><I>More than one compute ke/atom</I>
<DD>It is not efficient to use compute ke/atom more than once.
<DT><I>More than one fix poems</I>
<DD>It is not efficient to use fix poems more than once.
<DT><I>More than one fix rigid</I>
<DD>It is not efficient to use fix rigid more than once.
<DT><I>New thermo_style command, previous thermo_modify settings will be lost</I>
<DD>If a thermo_style command is used after a thermo_modify command, the
settings changed by the thermo_modify command will be reset to their
default values. This is because the thermo_modify commmand acts on
the currently defined thermo style, and a thermo_style command creates
a new style.
<DT><I>No fixes defined, atoms won't move</I>
<DD>If you are not using a fix like nve, nvt, npt then atom velocities and
coordinates will not be updated during timestepping.
<DT><I>No joints between rigid bodies, use fix rigid instead</I>
<DD>The bodies defined by fix poems are not connected by joints. POEMS
will integrate the body motion, but it would be more efficient to use
fix rigid.
<DT><I>Not using real units with pair reax</I>
<DD>This is most likely an error, unless you have created your own ReaxFF
parameter file in a different set of units.
<DT><I>One or more atoms are time integrated more than once</I>
<DD>This is probably an error since you typically do not want to
advance the positions or velocities of an atom more than once
per timestep.
<DT><I>One or more compute molecules has atoms not in group</I>
<DD>The group used in a compute command that operates on moleclues does
not include all the atoms in some molecules. This is probably not
what you want.
<DT><I>One or more respa levels compute no forces</I>
<DD>This is computationally inefficient.
<DT><I>Pair COMB charge %.10f with force %.10f hit max barrier</I>
<DD>Something is possibly wrong with your model.
<DT><I>Pair COMB charge %.10f with force %.10f hit min barrier</I>
<DD>Something is possibly wrong with your model.
<DT><I>Pair dsmc: num_of_collisions > number_of_A</I>
<DD>Collision model in DSMC is breaking down.
<DT><I>Pair dsmc: num_of_collisions > number_of_B</I>
<DD>Collision model in DSMC is breaking down.
<DT><I>Particle deposition was unsuccessful</I>
<DD>The fix deposit command was not able to insert as many atoms as
needed. The requested volume fraction may be too high, or other atoms
may be in the insertion region.
<DT><I>Reducing PPPM order b/c stencil extends beyond neighbor processor</I>
<DD>LAMMPS is attempting this in order to allow the simulation
to run. It should not effect the PPPM accuracy.
<DT><I>Replacing a fix, but new group != old group</I>
<DD>The ID and style of a fix match for a fix you are changing with a fix
command, but the new group you are specifying does not match the old
group.
<DT><I>Replicating in a non-periodic dimension</I>
<DD>The parameters for a replicate command will cause a non-periodic
dimension to be replicated; this may cause unwanted behavior.
<DT><I>Resetting reneighboring criteria during PRD</I>
<DD>A PRD simulation requires that neigh_modify settings be delay = 0,
every = 1, check = yes. Since these settings were not in place,
LAMMPS changed them and will restore them to their original values
after the PRD simulation.
<DT><I>Resetting reneighboring criteria during TAD</I>
<DD>A TAD simulation requires that neigh_modify settings be delay = 0,
every = 1, check = yes. Since these settings were not in place,
LAMMPS changed them and will restore them to their original values
after the PRD simulation.
<DT><I>Resetting reneighboring criteria during minimization</I>
<DD>Minimization requires that neigh_modify settings be delay = 0, every =
1, check = yes. Since these settings were not in place, LAMMPS
changed them and will restore them to their original values after the
minimization.
<DT><I>Restart file used different # of processors</I>
<DD>The restart file was written out by a LAMMPS simulation running on a
different number of processors. Due to round-off, the trajectories of
your restarted simulation may diverge a little more quickly than if
you ran on the same # of processors.
<DT><I>Restart file used different 3d processor grid</I>
<DD>The restart file was written out by a LAMMPS simulation running on a
different 3d grid of processors. Due to round-off, the trajectories
of your restarted simulation may diverge a little more quickly than if
you ran on the same # of processors.
<DT><I>Restart file used different boundary settings, using restart file values</I>
<DD>Your input script cannot change these restart file settings.
<DT><I>Restart file used different newton bond setting, using restart file value</I>
<DD>The restart file value will override the setting in the input script.
<DT><I>Restart file used different newton pair setting, using input script value</I>
<DD>The input script value will override the setting in the restart file.
<DT><I>Restart file version does not match LAMMPS version</I>
<DD>This may cause problems when reading the restart file.
<DT><I>Running PRD with only one replica</I>
<DD>This is allowed, but you will get no parallel speed-up.
<DT><I>SRD bin shifting turned on due to small lamda</I>
<DD>This is done to try to preserve accuracy.
<DT><I>SRD bin size for fix srd differs from user request</I>
<DD>Check if the new bin size is acceptable.
<DT><I>SRD bins for fix srd are not cubic enough</I>
<DD>Check if the bin shape is acceptable.
<DT><I>SRD particle %d started inside big particle %d on step %d bounce %d</I>
<DD>This may not be a problem, but indicates one or more SRD particles are
being left inside solute particles.
<DT><I>Shake determinant < 0.0</I>
<DD>The determinant of the quadratic equation being solved for a single
cluster specified by the fix shake command is numerically suspect. LAMMPS
will set it to 0.0 and continue.
<DT><I>Should not allow rigid bodies to bounce off relecting walls</I>
<DD>LAMMPS allows this, but their dynamics are not computed correctly.
<DT><I>System is not charge neutral, net charge = %g</I>
<DD>The total charge on all atoms on the system is not 0.0, which
is not valid for Ewald or PPPM.
<DT><I>Table inner cutoff >= outer cutoff</I>
<DD>You specified an inner cutoff for a Coulombic table that is longer
than the global cutoff. Probably not what you wanted.
<DT><I>Temperature for MSST is not for group all</I>
<DD>User-assigned temperature to MSST fix does not compute temperature for
all atoms. Since MSST computes a global pressure, the kinetic energy
contribution from the temperature is assumed to also be for all atoms.
Thus the pressure used by MSST could be inaccurate.
<DT><I>Temperature for NPT is not for group all</I>
<DD>User-assigned temperature to NPT fix does not compute temperature for
all atoms. Since NPT computes a global pressure, the kinetic energy
contribution from the temperature is assumed to also be for all atoms.
Thus the pressure used by NPT could be inaccurate.
<DT><I>Temperature for fix modify is not for group all</I>
<DD>The temperature compute is being used with a pressure calculation
which does operate on group all, so this may be inconsistent.
<DT><I>Temperature for thermo pressure is not for group all</I>
<DD>User-assigned temperature to thermo via the thermo_modify command does
not compute temperature for all atoms. Since thermo computes a global
pressure, the kinetic energy contribution from the temperature is
assumed to also be for all atoms. Thus the pressure printed by thermo
could be inaccurate.
<DT><I>Too many common neighbors in CNA %d times</I>
<DD>More than the maximum # of neighbors was found multiple times. This
was unexpected.
<DT><I>Too many inner timesteps in fix ttm</I>
<DD>Self-explanatory.
<DT><I>Too many neighbors in CNA for %d atoms</I>
<DD>More than the maximum # of neighbors was found multiple times. This
was unexpected.
<DT><I>Use special bonds = 0,1,1 with bond style fene/expand</I>
<DD>Most FENE models need this setting for the special_bonds command.
<DT><I>Use special bonds = 0,1,1 with bond style fene</I>
<DD>Most FENE models need this setting for the special_bonds command.
<DT><I>Using compute temp/deform with inconsistent fix deform remap option</I>
<DD>Fix nvt/sllod assumes deforming atoms have a velocity profile provided
by "remap v" or "remap none" as a fix deform option.
<DT><I>Using compute temp/deform with no fix deform defined</I>
<DD>This is probably an error, since it makes little sense to use
compute temp/deform in this case.
<DT><I>Using pair tail corrections with nonperiodic system</I>
<DD>This is probably a bogus thing to do, since tail corrections are
computed by integrating the density of a periodic system out to
infinity.
</DL>
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