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<H3>9. Errors
</H3>
<P>This section describes the various kinds of errors you can encounter
when using LAMMPS.
</P>
9.1 <A HREF = "#9_1">Common problems</A><BR>
9.2 <A HREF = "#9_2">Reporting bugs</A><BR>
9.3 <A HREF = "#9_3">Error & warning messages</A> <BR>
<HR>
<A NAME = "9_1"></A><H4>9.1 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 on different machines. Obviously, this means 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.
</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 mistakes, like choosing too big a timestep, specifying invalid
force field coefficients, or putting 2 atoms on top of each other! If
you find 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 exit
gracefully when it encounters a fatal error. Sometimes it will print
a WARNING and continue on; you can decide if the WARNING is important
or not. If LAMMPS crashes or hangs without spitting out an error
message first then it could be a bug (see <A HREF = "#9_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.
</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 = "9_2"></A><H4>9.2 Reporting bugs
</H4>
<P>If you are confident that you have found a bug in LAMMPS, please send
an email to the <A HREF = "http://lammps.sandia.gov/authors.html">developers</A>.
</P>
<P>First, check the "New features and bug fixes" section of the <A HREF = "http://lammps.sandia.gov">LAMMPS
WWW site</A> to see if the bug has already been reported or fixed.
</P>
<P>If not, the most useful thing you can do for us 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.
</P>
<P>In your email, describe the problem and any ideas you have as to what
is causing it or where in the code the problem might be. We'll
request your input script and data files if necessary.
</P>
<HR>
<H4><A NAME = "9_3"></A>9.3 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>
<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>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 EAM pair coeffs are not set</I>
<DD>All EAM pair coefficients must be set in the data file or by the
pair_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 universe 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 atoms %d %d %d missing on proc %d at step %d</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 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 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_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 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>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>Angle style hybrid cannot have hybrid as an argument</I>
<DD>Self-explanatory.
<DT><I>Angle style hybrid cannot use same angle style twice</I>
<DD>Self-explanatory.
<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 IDs must be consecutive for dump dcd</I>
<DD>Self-explanatory.
<DT><I>Atom IDs must be consecutive for dump xtc</I>
<DD>Self-explanatory.
<DT><I>Atom IDs must be consecutive for dump xyz</I>
<DD>Self-explanatory.
<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_modify command after simulation box is defined</I>
<DD>The atom_modify command cannot be used after a read_data,
read_restart, or create_box command.
<DT><I>Atom_modify command before atom_style command</I>
<DD>The atom_modify command cannot be used before an atom style has
been defined.
<DT><I>Atom style granular and dpd cannot be used together</I>
<DD>Self-explanatory.
<DT><I>Atom style granular must perform 3d simulations</I>
<DD>Atom style granular cannot be used with 2d simulations, because
the pairwise potentials are inherently 3d.
<DT><I>Atom style hybrid cannot have hybrid as an argument</I>
<DD>Self-explanatory. Check the input script.
<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>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 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 principal moments</I>
<DD>Fix rigid did not compute the principal moments of inertia of a rigid
group of atoms correctly.
<DT><I>Bad slab parameter</I>
<DD>Kspace_modify value for the slab/volume keyword must be >= 2.0.
<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 is incorrect length in table file</I>
<DD>Number of table entries is not a correct power of 2.
<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>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 %d</I>
<DD>One or more 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_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 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>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>Bond style hybrid cannot have hybrid as an argument</I>
<DD>Self-explanatory. Check the input script.
<DT><I>Bond style hybrid cannot use same bond style twice</I>
<DD>The sub-style arguments of bond_style hybrid cannot be duplicated.
Check the input script.
<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>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 only wiggle zcylinder wall in z dim</I>
<DD>The 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 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 compute PPPM X grid spacing</I>
<DD>LAMMPS failed to compute a valid PPPM grid spacing in the x dimension.
<DT><I>Cannot compute PPPM Y grid spacing</I>
<DD>LAMMPS failed to compute a valid PPPM grid spacing in the y dimension.
<DT><I>Cannot compute PPPM Z grid spacing</I>
<DD>LAMMPS failed to compute a valid PPPM grid spacing in the z dimension.
<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_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 create_box until atom_style is defined</I>
<DD>Self-explanatory.
<DT><I>Cannot create vels with loop all for non-contiguous atom IDs</I>
<DD>You cannot use the loop all option if you atom IDs do not span 1 to natoms
<DT><I>Cannot evaluate variable equal command</I>
<DD>Syntax or keyword names in mathematical expression are not
recognized.
<DT><I>Cannot find delete_bonds group ID</I>
<DD>Group ID used in the delete_bonds command does not exist.
<DT><I>Cannot find set command group ID</I>
<DD>Group ID used in the set command does not exist.
<DT><I>Cannot fix nph on a non-periodic dimension</I>
<DD>Pressure can only be controlled on a dimension that is periodic.
<DT><I>Cannot fix npt on a non-periodic dimension</I>
<DD>Pressure can only be controlled on a dimension that is periodic.
<DT><I>Cannot fix volume/rescale on a non-periodic boundary</I>
<DD>Volume can only be rescaled on a dimension that is periodic.
<DT><I>Cannot fix uniaxial on non-periodic system</I>
<DD>Volume can only be rescaled uniaxially if system is periodic in all 3
dimensions.
<DT><I>Cannot invoke single() with pairwise TIP4P potential</I>
<DD>Commands that invoke the single() function within pairwise potentials
cannot be used with a TIP4P potential, due to the way it computes
forces on other atoms besides the i,j pair. This includes the eng and
stress tensor components for the dump custom command.
<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 file %s</I>
<DD>The specified file cannot be opened. Check that the path and name are
correct.
<DT><I>Cannot open fix com file %s</I>
<DD>The output file for the fix com command cannot be opened. Check that
the path and name are correct.
<DT><I>Cannot open fix gran/diag file %s</I>
<DD>The output file for the fix gran/diag command cannot be opened. Check
that the path and name are correct.
<DT><I>Cannot open fix msd file %s</I>
<DD>The output file for the fix msd command 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 rdf file %s</I>
<DD>The output file for the fix rdf 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 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 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>The output restart file cannot be opened. Check that the path and
name are correct and that disk space is available.
<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_data until atom_style is defined</I>
<DD>Self-explanatory.
<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>The variable was already used as a different 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 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 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 these values with this atom style</I>
<DD>Choice of set style does not match attribute of atom style.
<DT><I>Cannot use atom style granular with chosen thermo settings</I>
<DD>Cannot output temperature or pressure with atom style granular.
<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 dump bond with non-molecular system</I>
<DD>Your choice of atom style does not have bonds.
<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 fix gravity vector with atom style granular</I>
<DD>Self-explanatory.
<DT><I>Cannot use fix poems with atom style granular</I>
<DD>This fix is not yet enabled for this atom style.
<DT><I>Cannot use fix rigid with atom style granular</I>
<DD>This fix is not yet enabled for this atom style.
<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 multiple long-range potentials with pair hybrid</I>
<DD>Only one sub-style potential with a long-range component can be
used with pair_style hybrid.
<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 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 region INF 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 vectors in variables unless atom map exists</I>
<DD>Vectors require an atom map to be able to lookup the vector index.
Only atom styles with molecular information creat a global map.
<DT><I>Cannot zero momentum for less than 2 atoms</I>
<DD>Velocity command is being used with momentum-zeroing options on a
group with 0 or 1 atoms.
<DT><I>Command-line variable already exists</I>
<DD>Cannot use the -var command-line option to define the same variable
more than once.
<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 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>A group ID used in the displace_atoms command does not exist.
<DT><I>Cound not find dump_modify ID</I>
<DD>A dump ID used in the dump_modify command does not exist.
<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 fix group ID</I>
<DD>A group ID used in the fix command does not exist.
<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 rigid group ID</I>
<DD>A group ID used in the fix rigid command does not exist.
<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 temperature ID</I>
<DD>A temperature ID used in the fix_modify command does not exist.
<DT><I>Could not find fix spring vector group ID</I>
<DD>Group ID used with fix spring command does not exist.
<DT><I>Could not find temp_modify ID</I>
<DD>A temperature ID used in the temp_modify command does not exist.
<DT><I>Could not find temperature group ID</I>
<DD>A group ID used in the temperature command does not exist.
<DT><I>Could not find thermo temperature ID</I>
<DD>A temperature ID used in the thermo custom style does not exist.
<DT><I>Could not find thermo_modify temperature ID</I>
<DD>A temperature ID used in the thermo_modify command 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 unfix ID</I>
<DD>A fix ID used in the unfix 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>A temperature ID used in the velocity command does not exist.
<DT><I>Could not 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>Could not open input script</I>
<DD>The input script file named in a command-line argument could not be
opened.
<DT><I>Could not 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>Could not 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>Could not 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>Could not open new input file %s</I>
<DD>The input script file named in an include or jump command could not be
opened. Check that the path and name are correct.
<DT><I>Could not 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>Could not 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>Could not 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>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 must be of type inside</I>
<DD>The region used in the create_box command must not be an "outside"
region. See the region command for details.
<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>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>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 use a cutoff with delete_atoms overlap that is larger than
the force cutoff + neighbor skin.
<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>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 keyword in table file</I>
<DD>Keyword used in pair_coeff command was not found in table 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>Dihedral atoms %d %d %d %d missing on proc %d at step %d</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 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_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 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>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>Dihedral style hybrid cannot have hybrid as an argument</I>
<DD>Self-explanatory.
<DT><I>Dihedral style hybrid cannot use same dihedral style twice</I>
<DD>Self-explanatory.
<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>Dump dcd must use group all</I>
<DD>Self-explanatory.
<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 xtc must use group all</I>
<DD>Self-explanatory.
<DT><I>Dump_modify region ID does not exist</I>
<DD>Self-explanatory.
<DT><I>Dump xtc must use group all</I>
<DD>Self-explanatory.
<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>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 insert region ID does not exist</I>
<DD>A region ID used in the fix insert command does not exist.
<DT><I>Fix langevin period must be > 0.0</I>
<DD>The time window for temperature relaxation must be > 0
<DT><I>Fix langevin region ID does not exist</I>
<DD>Self-explanatory.
<DT><I>Fix nph periods must be > 0.0</I>
<DD>The time window for pressure relaxation must be > 0
<DT><I>Fix npt periods must be > 0.0</I>
<DD>The time window for temperature or pressure relaxation must be > 0
<DT><I>Fix nvt period must be > 0.0</I>
<DD>The time window for temperature relaxation must be > 0
<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 rdf requires a pair style be defined</I>
<DD>Cannot use the rdf fix unless a pair style with a cutoff has been
defined.
<DT><I>Fix temp/rescale region ID does not exist</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 wall/gran can only be used with granular pair style</I>
<DD>Self-explanatory.
<DT><I>Granular pair styles do not use pair_coeff settings</I>
<DD>The pair_coeff command cannot be used with granular force fields.
<DT><I>Gravity must point in -z to use with fix insert</I>
<DD>The fix insert command assumes the theta angle for gravity is 180.0.
<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 ID does not exist</I>
<DD>A group ID used in the group command does not exist.
<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.
<DT><I>Improper atoms %d %d %d %d missing on proc %d at step %d</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 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_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 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>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>Improper style hybrid cannot have hybrid as an argument</I>
<DD>Self-explanatory.
<DT><I>Improper style hybrid cannot use same improper style twice</I>
<DD>Self-explanatory.
<DT><I>Inconsistent dipole settings for some atoms</I>
<DD>Dipole moment must be 0 for non-dipole type atoms. Dipole moment must
be set for dipole type atoms.
<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 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 format in TMD target file</I>
<DD>Format of file read by fix tmd command is incorrect.
<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 weight arg for dihedral coefficients</I>
<DD>Self-explanatory. Check the input script or data file.
<DT><I>Insertion region extends outside simulation box</I>
<DD>Region specified with fix insert 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>Invalid $ variable</I>
<DD>The character following a $ in the input script is not between "a" and
"z".
<DT><I>Invalid angle style</I>
<DD>The choice of angle style is unknown.
<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 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 fix rdf command</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 bond style</I>
<DD>The choice of bond style is unknown.
<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 index for fix shake</I>
<DD>Self-explanatory. Check the fix shake command in the input script.
<DT><I>Invalid coeffs for this angle style</I>
<DD>Cannot set class 2 coeffs in data file for this angle style.
<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 coeffs for this improper style</I>
<DD>Cannot set class 2 coeffs in data file for this improper 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 cutoffs in pair_write command</I>
<DD>Inner cutoff must be larger than 0.0 and less than outer cutoff.
<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 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 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>Dumps frequency must be 1 or greater.
<DT><I>Invalid dump_modify threshhold operator</I>
<DD>Operator keyword used for threshhold specification in not recognized.
<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 group ID in neigh_modify command</I>
<DD>A group ID used in the neigh_modify command does not exist.
<DT><I>Invalid fix style</I>
<DD>The choice of fix style is unknown.
<DT><I>Invalid flag in header of restart file</I>
<DD>Value read from beginning of restart file is not recognized.
<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 dump custom command</I>
<DD>One or more attribute keywords are not recognized.
<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 command</I>
<DD>One or more attribute keywords are not recognized.
<DT><I>Invalid keyword in variable equal command</I>
<DD>One or more attribute keywords are not recognized.
<DT><I>Invalid kspace style</I>
<DD>The choice of kspace style is unknown.
<DT><I>Invalid natoms for dump dcd</I>
<DD>Natoms is initially 0 which is not valid for the dump dcd style.
Natoms must be constant for the duration of the simulation.
<DT><I>Invalid natoms for dump xtc</I>
<DD>Natoms is initially 0 which is not valid for the dump xtc style.
<DT><I>Invalid natoms for dump xyz</I>
<DD>Natoms is initially 0 which is not valid for the dump xyz style.
<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 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 style in pair_write command</I>
<DD>Self-explanatory. Check the input script.
<DT><I>Invalid temperature style</I>
<DD>The choice of temperature style is unknown.
<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 in set command</I>
<DD>Type used in set command must be from 1-N where N is the number
of atom types (bond types, angle types, etc).
<DT><I>Invalid variable in command-line argument</I>
<DD>Command-line arg -var must set a variable from "a" to "z".
<DT><I>Invalid variable in next command</I>
<DD>Next command in input script must set variables from "a" to "z".
<DT><I>Invalid variable in variable command</I>
<DD>Variable command in input script must set a variable from "a" to "z".
<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 vector in variable equal command</I>
<DD>One or more vector names are not recognized.
<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>Label wasn't found in input script</I>
<DD>Self-explanatory.
<DT><I>Lattice style incompatible with dimension</I>
<DD>2d simulation can use sq, sq2, or hex lattice. 3d simulation can use
sc, bcc, or fcc lattice.
<DT><I>Lost atoms via displacement: original %.15g current %.15g</I>
<DD>Moving atoms via the displace_atoms command lost one or more atoms.
<DT><I>Lost atoms: original %.15g current %.15g</I>
<DD>A thermodynamic computation has detected lost atoms.
<DT><I>Marsaglia RNG cannot use 0 seed</I>
<DD>The random number generator use for the fix langevin command cannot
use 0 as an initial seed.
<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>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>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>More than one freeze fix</I>
<DD>You can only define one freeze fix.
<DT><I>More than one shake fix</I>
<DD>You can only define one SHAKE fix.
<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 repsa without using the
other.
<DT><I>Must specify a region in fix insert</I>
<DD>Self-explanatory.
<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 insert</I>
<DD>Self-explanatory.
<DT><I>Must use a molecular atom style with fix poems molecule</I>
<DD>Self-explanatory.
<DT><I>Must use a molecular atom style with fix rigid molecule</I>
<DD>Self-explanatory.
<DT><I>Must use molecular atom style with neigh_modify exclude molecule</I>
<DD>Self-explanatory.
<DT><I>Must use a z-axis cylinder with fix insert</I>
<DD>The axis of the cylinder region used with the fix insert command must
be oriented along the z dimension.
<DT><I>Must use atom style dpd with pair style dpd</I>
<DD>Self-explanatory.
<DT><I>Must use atom style granular with lj units</I>
<DD>Self-explanatory.
<DT><I>Must use atom style granular with pair style granular</I>
<DD>Self-explanatory.
<DT><I>Must use atom style granular with chosen thermo settings</I>
<DD>If granular thermo info is to be output, must use atom style
granular.
<DT><I>Must use atom style granular with granular thermo output</I>
<DD>If atom style is granular, must use thermo style granular or custom.
<DT><I>Must use charged atom style with fix efield</I>
<DD>The atom style being used does not allow atoms to have assigned
charges. Hence it will not work with this fix which generates a force
due to an E-field acting on charge.
<DT><I>Must use charged atom style with this pair style</I>
<DD>The atom style being used does not allow atoms to have assigned
charges. Hence it will not work with this choice of pair style.
<DT><I>Must use fix freeze with atom style granular</I>
<DD>Self-explanatory.
<DT><I>Must use fix gran/diag with atom style granular</I>
<DD>Self-explanatory.
<DT><I>Must use fix gran/diag with granular pair style</I>
<DD>Self-explanatory.
<DT><I>Must use fix gravity chute with atom style granular</I>
<DD>Self-explanatory.
<DT><I>Must use fix gravity spherical with atom style granular</I>
<DD>Self-explanatory.
<DT><I>Must use fix gravity gradient with atom style granular</I>
<DD>Self-explanatory.
<DT><I>Must use fix gravity with fix insert</I>
<DD>Insertion of granular particles must be done under the influence of
gravity.
<DT><I>Must use fix insert with atom style granular</I>
<DD>Self-explanatory.
<DT><I>Must use fix nve/gran with atom style granular</I>
<DD>Self-explanatory.
<DT><I>Must use fix wall/gran with atom style granular</I>
<DD>Self-explanatory.
<DT><I>Must use newton pairwise on with TIP4P potential</I>
<DD>Use of a TIP4P pair potential requires the newton command setting for
pairwise interactions be "on", because of the way forces are computed
on other atoms due to TIP4P interactions.
<DT><I>Must use region with side = in with fix insert</I>
<DD>Self-explanatory.
<DT><I>Must use special bonds = 1,1,1 with bond style quartic</I>
<DD>The settings for the special_bonds command must be set as indicated
when using bond style quartic.
<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>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 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>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 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 atoms to compute diffusion for</I>
<DD>The fix msd command has no atoms to compute on.
<DT><I>No bonds allowed with this atom style</I>
<DD>Self-explanatory. Check data file.
<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 impropers allowed with this atom style</I>
<DD>Self-explanatory. Check data file.
<DT><I>No rigid bodies defined by fix rigid</I>
<DD>Self-explanatory.
<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>Non-orthogonal lattice vectors</I>
<DD>Self-explanatory.
<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>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>Orientation vectors are not right-handed</I>
<DD>The 3 vectors defined by the orient command must form a right-handed
coordinate system.
<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 usually because
an atom has moved to far in a single timestep.
<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 style must be defined to use bond style quartic</I>
<DD>Bond style quartic requires a pair style be defined.
<DT><I>Pair table parameters did not set N</I>
<DD>List of pair table parameters must include N setting.
<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 stencil extends too far, reduce PPPM order</I>
<DD>The grid points that atom charge are mapped to cannot extend further
than one neighbor processor away. Reducing the PPPM order via the
kspace_modify command will reduce the stencil distance.
<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 style hybrid cannot have hybrid as an argument</I>
<DD>Self-explanatory. Check the input script.
<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 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 style is incompatible with DihedralCharmm</I>
<DD>When using a dihedral style charmm, a pair style with a CHARMM
component must also be selected, so that 1-4 pairwise coefficients are
specified.
<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 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_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>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>Potential with shear history requires newton pair off</I>
<DD>Granular potentials that include shear history effects can only be run
with a newton setting where pairwise newton is "off".
<DT><I>Proc grid in z != 1 for 2d simulation</I>
<DD>There cannot be more than 1 processor in the z dimension of a 2d
simulation.
<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>Quotes in a single arg</I>
<DD>A single word should not be quoted in the input script; only a set of
words with intervening spaces should be quoted.
<DT><I>R0 < 0 for fix spring command</I>
<DD>Equilibrium spring length is invalid.
<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>Requested atom types in EAM setfl file do not exist</I>
<DD>Atom type specified in pair_style eam command does not match number of
types in setfl potential file.
<DT><I>Respa inner cutoffs are invalid</I>
<DD>The first cutoff must be <= the second cutoff.
<DT><I>Respa inner/middle/outer used with invalid pair style</I>
<DD>Only a few pair potentials support the use of respa inner, middle,
outer options.
<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>Respa not allowed with atom style granular</I>
<DD>Respa cannot be used with the granular atom style.
<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>Reuse of temperature ID</I>
<DD>A temperature 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-colinear 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>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_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>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>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 %d</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 %d</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 %d</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>Substitution for undefined variable</I>
<DD>The variable specified with a $ symbol in an input script command has
not been previously defined with a variable command.
<DT><I>Temperature region ID does not exist</I>
<DD>The region ID specified in the temperature command does not exist.
<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>Tempering fix ID is not defined</I>
<DD>The fix ID specified by the temper command does not exist.
<DT><I>Tempering fix is not valid</I>
<DD>The fix specified by the temper command is not one that controls
temperature (nvt or langevin).
<DT><I>Thermodynamics not computed on tempering swap steps</I>
<DD>The thermo command must insure that thermodynamics (including energy)
is computed on the timesteps that tempering swaps are attempted.
<DT><I>Thermodynamics must compute PE for temper</I>
<DD>The thermo style must insure that thermodynamics computations include
potential energy when tempering is performed.
<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>Timestep must be >= 0</I>
<DD>Specified timestep size is invalid.
<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>Too big a problem to run with a molecular atom style</I>
<DD>Cannot run a problem with > 2^31 atoms with molecular attributes.
<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 large an atom type in create_atoms command</I>
<DD>The atoms to be created by the create_atoms command must have a valid
type.
<DT><I>Too many atoms in data file</I>
<DD>A data file cannot contain more than 2^31 atoms.
<DT><I>Too many atoms to use delete atoms command</I>
<DD>Cannot use delete_atoms command if number of atoms is greater than
2^31.
<DT><I>Too many atoms to use velocity create with loop all</I>
<DD>Cannot use velocity create command with loop all setting if number of
atoms is greater than 2^31. Switch to local or geom setting.
<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 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 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 masses for fix shake</I>
<DD>The fix shake command cannot list more masses than there are atom
types.
<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>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>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>Unknown atom style in restart file</I>
<DD>The atom style stored in the restart file is not recognized by LAMMPS.
<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 section in data file: %s</I>
<DD>The keyword for a section of the data file is not recognized by
LAMMPS.
<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>Universe variable count < # of partitions</I>
<DD>A world-style variable must specify a number of values >= to the
number of processor partitions.
<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 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 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 temperature ramp with undefined lattice</I>
<DD>If scale = lattice (the default) for the temperature ramp 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 variable equal keyword before simulation box is defined</I>
<DD>Cannot use simulation domain keywords in a equal style variable
definition until the simulation box has been defined.
<DT><I>Using variable equal keyword before initial run</I>
<DD>Cannot use thermodynamic keywords in a equal style variable definition
until a simulation run has been performed.
<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>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.
</DL>
<H4><A NAME = "warn"></A>Warnings:
</H4>
<DL>
<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>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>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>Less insertions than requested</I>
<DD>Less atom insertions occurred on this timestep due to the fix insert
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 temperature 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. This is
probably not what you want.
<DT><I>More than one dump custom with a centro attribute</I>
<DD>Each dump custom command that uses a per-atom centro attribute will
cause a full neighbor list to be built and looped over. Thus it may
be inefficient to use this attribute in multiple dump custom
commands.
<DT><I>More than one dump custom with a stress attribute</I>
<DD>Each dump custom command that uses a per-atom stress tensor attribute
will cause the neighbor list to be looped over and inter-processor
communication to be performed. Thus it may be inefficient to use
these attributes in multiple dump custom commands.
<DT><I>More than one dump custom with an energy attribute</I>
<DD>Each dump custom command that uses a per-atom energy attribute will
cause the neighbor list to be looped over and inter-processor
communication to be performed. Thus it may be inefficient to use this
attribute in multiple dump custom commands.
<DT><I>More than one msd fix</I>
<DD>This will be computationally inefficient.
<DT><I>More than one poems fix</I>
<DD>This will be computationally inefficient and compute the fix's
contribution to the virial (pressure) incorrectly.
<DT><I>More than one rigid fix</I>
<DD>This will be computationally inefficient and compute the fix's
contribution to the virial (pressure) incorrectly.
<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>One or more respa levels compute no forces</I>
<DD>This is computationally inefficient.
<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 angle_style to restart file value</I>
<DD>The angle style defined in the LAMMPS input script does not match that
of the restart file.
<DT><I>Resetting bond_style to restart file value</I>
<DD>The bond style defined in the LAMMPS input script does not match that
of the restart file.
<DT><I>Resetting boundary settings to restart file values</I>
<DD>The boundary settings defined in the LAMMPS input script do not match
that of the restart file.
<DT><I>Resetting dihedral_style to restart file value</I>
<DD>The dihedral style defined in the LAMMPS input script does not match
that of the restart file.
<DT><I>Resetting dimension to restart file value</I>
<DD>The dimension value defined in the LAMMPS input script does not match
that of the restart file.
<DT><I>Resetting improper_style to restart file value</I>
<DD>The improper style defined in the LAMMPS input script does not match
that of the restart file.
<DT><I>Resetting newton bond to restart file value</I>
<DD>The value of the newton setting for bonds defined in the LAMMPS input
script does not match that of the restart file.
<DT><I>Resetting pair_style to restart file value</I>
<DD>The pair style defined in the LAMMPS input script does not match that
of the restart file.
<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>Resetting unit_style to restart file value</I>
<DD>The unit style defined in the LAMMPS input script does not match that
of the restart file.
<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 newton pair setting</I>
<DD>The restart file was written out by a LAMMPS simulation running with a
different value of the newton pair setting. The new simulation will
use the value from the input script.
<DT><I>Restart file version does not match LAMMPS version</I>
<DD>The version of LAMMPS that wrote the restart file does not match the
version of LAMMPS that is reading the restart file. Generally this
shouldn't be a problem, since restart file formats won't change very
often if at all. But if they do, the code will probably crash trying
to read the file. Versions of LAMMPS are specified by a date.
<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>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 NPH is not for group all</I>
<DD>User-assigned temperature to NPH fix does not compute temperature for
all atoms. Since NPH computes a global pressure, the kinetic energy
contribution from the temperature is assumed to also be for all atoms.
Thus the pressure used by NPH could be inaccurate.
<DT><I>Temperature for NPH is style region</I>
<DD>User-assigned temperature to NPH fix has style region. 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 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 NPT is style region</I>
<DD>User-assigned temperature to NPT fix has style region. 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 NVT is style region</I>
<DD>User-assigned temperature to NVT fix has style region. Since NVT is a
Nose/Hoover formulation that tracks average properties of a collection
of atoms over time, it may be inaccurate to do this if the atoms
in the region change.
<DT><I>Temperature for temp/rescale is style region</I>
<DD>User-assigned temperature to temp/rescale fix has style region, but
the temp/rescale fix did not specify a region. This means the
temperature may be computed on a different set of atoms than are
rescaled.
<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>Temperature for thermo pressure is style region</I>
<DD>User-assigned temperature to thermo via the thermo_modify command has
style region. 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>Using variable equal keyword with non-current thermo</I>
<DD>The variable expression is being evaluated with a thermodynamic
quantity on a timestep when thermodynamic information may not be
current.
</DL>
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