diff --git a/doc/Section_errors.txt b/doc/Section_errors.txt
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"Previous Section"_Section_modify.html - "LAMMPS WWW Site"_lws -
"LAMMPS Documentation"_ld - "LAMMPS Commands"_lc - "Next
Section"_Section_history.html :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
9. Errors :h3
This section describes the various kinds of errors you can encounter
when using LAMMPS.
9.1 "Common problems"_#9_1
9.2 "Reporting bugs"_#9_2
9.3 "Error & warning messages"_#9_3 :all(b)
:line
9.1 Common problems :link(9_1),h4
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.
If the "velocity"_velocity.html 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 {loop} option in the
"velocity"_velocity.html command for details.
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.
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
"developers"_http://lammps.sandia.gov/authors.html.
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 "echo command"_echo.html
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.
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 "this section"_#9_2) or one
of the following cases:
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.
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.
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.
:line
9.2 Reporting bugs :link(9_2),h4
If you are confident that you have found a bug in LAMMPS, please send
an email to the "developers"_http://lammps.sandia.gov/authors.html.
First, check the "New features and bug fixes" section of the "LAMMPS
WWW site"_lws to see if the bug has already been reported or fixed.
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.
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.
:line
9.3 Error & warning messages :h4,link(9_3)
These are two alphabetic lists of the "ERROR"_#error and
"WARNING"_#warn 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.
Also note that error messages from "user-contributed
packages"_Section_start.html#2_3 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.
Errors: :h4,link(error)
:dlb
{1-3 bond count is inconsistent} :dt
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. :dd
{1-4 bond count is inconsistent} :dt
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. :dd
{All angle coeffs are not set} :dt
All angle coefficients must be set in the data file or by the
angle_coeff command before running a simulation. :dd
{All bond coeffs are not set} :dt
All bond coefficients must be set in the data file or by the
bond_coeff command before running a simulation. :dd
{All dihedral coeffs are not set} :dt
All dihedral coefficients must be set in the data file or by the
dihedral_coeff command before running a simulation. :dd
{All dipole moments are not set} :dt
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. :dd
{All improper coeffs are not set} :dt
All improper coefficients must be set in the data file or by the
improper_coeff command before running a simulation. :dd
{All masses are not set} :dt
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. :dd
{All pair coeffs are not set} :dt
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation. :dd
{All shapes are not set} :dt
All atom types must have a shape setting, even if the particles
are spherical. :dd
{All universe/uloop variables must have same # of values} :dt
Self-explanatory. :dd
{All variables in next command must be same style} :dt
Self-explanatory. :dd
{Angle atom missing in delete_bonds} :dt
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. :dd
{Angle atom missing in set command} :dt
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. :dd
{Angle atoms %d %d %d missing on proc %d at step %d} :dt
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. :dd
{Angle coeff for hybrid has invalid style} :dt
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. :dd
{Angle coeffs are not set} :dt
No angle coefficients have been assigned in the data file or via the
angle_coeff command. :dd
{Angle potential must be defined for SHAKE} :dt
When shaking angles, an angle_style potential must be used. :dd
{Angle style hybrid cannot have hybrid as an argument} :dt
Self-explanatory. :dd
{Angle style hybrid cannot use same angle style twice} :dt
Self-explanatory. :dd
{Angle_coeff command before angle_style is defined} :dt
Coefficients cannot be set in the data file or via the angle_coeff
command until an angle_style has been assigned. :dd
{Angle_coeff command before simulation box is defined} :dt
The angle_coeff command cannot be used before a read_data,
read_restart, or create_box command. :dd
{Angle_coeff command when no angles allowed} :dt
The chosen atom style does not allow for angles to be defined. :dd
{Angle_style command when no angles allowed} :dt
The chosen atom style does not allow for angles to be defined. :dd
{Angles assigned incorrectly} :dt
Angles read in from the data file were not assigned correctly to
atoms. This means there is something invalid about the topology
definitions. :dd
{Angles defined but no angle types} :dt
The data file header lists angles but no angle types. :dd
{Another input script is already being processed} :dt
Cannot attempt to open a 2nd input script, when the original file is
still being processed. :dd
{Atom IDs must be consecutive for dump dcd} :dt
Self-explanatory. :dd
{Atom IDs must be consecutive for dump xtc} :dt
Self-explanatory. :dd
{Atom IDs must be consecutive for dump xyz} :dt
Self-explanatory. :dd
{Atom count is inconsistent, cannot write restart file} :dt
Sum of atoms across processors does not equal initial total count.
This is probably because you have lost some atoms. :dd
{Atom in too many rigid bodies - boost MAXBODY} :dt
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. :dd
{Atom style hybrid cannot have hybrid as an argument} :dt
Self-explanatory. :dd
{Atom style hybrid cannot use same atom style twice} :dt
Self-explanatory. :dd
{Atom vector in equal-style variable formula} :dt
Atom vectors generate one value per atom which is not allowed
in an equal-style variable. :dd
{Atom-style variable in equal-style variable formula} :dt
Atom-style variables generate one value per atom which is not allowed
in an equal-style variable. :dd
{Atom_modify command after simulation box is defined} :dt
The atom_modify command cannot be used after a read_data,
read_restart, or create_box command. :dd
{Atom_style command after simulation box is defined} :dt
The atom_style command cannot be used after a read_data,
read_restart, or create_box command. :dd
{Attempting to rescale a 0.0 temperature} :dt
Cannot rescale a temperature that is already 0.0. :dd
{Bad FENE bond} :dt
Two atoms in a FENE bond have become so far apart that the bond cannot
be computed. :dd
{Bad grid of processors} :dt
The 3d grid of processors defined by the processors command does not
match the number of processors LAMMPS is being run on. :dd
{Bad principal moments} :dt
Fix rigid did not compute the principal moments of inertia of a rigid
group of atoms correctly. :dd
{Bad slab parameter} :dt
Kspace_modify value for the slab/volume keyword must be >= 2.0. :dd
{Bitmapped lookup tables require int/float be same size} :dt
Cannot use pair tables on this machine, because of word sizes. Use
the pair_modify command with table 0 instead. :dd
{Bitmapped table in file does not match requested table} :dt
Setting for bitmapped table in pair_coeff command must match table
in file exactly. :dd
{Bitmapped table is incorrect length in table file} :dt
Number of table entries is not a correct power of 2. :dd
{Bond and angle potentials must be defined for TIP4P} :dt
Cannot use TIP4P pair potential unless bond and angle potentials
are defined. :dd
{Bond atom missing in delete_bonds} :dt
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. :dd
{Bond atom missing in set command} :dt
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. :dd
{Bond atoms %d %d missing on proc %d at step %d} :dt
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. :dd
{Bond coeff for hybrid has invalid style} :dt
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. :dd
{Bond coeffs are not set} :dt
No bond coefficients have been assigned in the data file or via the
bond_coeff command. :dd
{Bond potential must be defined for SHAKE} :dt
Cannot use fix shake unless bond potential is defined. :dd
{Bond style hybrid cannot have hybrid as an argument} :dt
Self-explanatory. :dd
{Bond style hybrid cannot use same bond style twice} :dt
The sub-style arguments of bond_style hybrid cannot be duplicated.
Check the input script. :dd
{Bond style quartic cannot be used with 3,4-body interactions} :dt
No angle, dihedral, or improper styles can be defined when using
bond style quartic. :dd
{Bond_coeff command before bond_style is defined} :dt
Coefficients cannot be set in the data file or via the bond_coeff
command until an bond_style has been assigned. :dd
{Bond_coeff command before simulation box is defined} :dt
The bond_coeff command cannot be used before a read_data,
read_restart, or create_box command. :dd
{Bond_coeff command when no bonds allowed} :dt
The chosen atom style does not allow for bonds to be defined. :dd
{Bond_style command when no bonds allowed} :dt
The chosen atom style does not allow for bonds to be defined. :dd
{Bonds assigned incorrectly} :dt
Bonds read in from the data file were not assigned correctly to atoms.
This means there is something invalid about the topology definitions. :dd
{Bonds defined but no bond types} :dt
The data file header lists bonds but no bond types. :dd
{Both sides of boundary must be periodic} :dt
Cannot specify a boundary as periodic only on the lo or hi side. Must
be periodic on both sides. :dd
{Boundary command after simulation box is defined} :dt
The boundary command cannot be used after a read_data, read_restart,
or create_box command. :dd
{Box bounds are invalid} :dt
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. :dd
{Can only wiggle zcylinder wall in z dim} :dt
The Self-explanatory. :dd
{Cannot (yet) use PPPM with triclinic box} :dt
This feature is not yet supported. :dd
{Cannot change box to orthogonal when tilt is non-zero} :dt
Self-explanatory :dd
{Cannot change box with certain fixes defined} :dt
The change_box command cannot be used when fix ave/spatial or
fix/deform are defined . :dd
{Cannot change box with dumps defined} :dt
Self-explanatory. :dd
{Cannot change dump_modify every for dump dcd} :dt
The frequency of writing dump dcd snapshots cannot be changed. :dd
{Cannot change timestep with fix pour} :dt
This fix pre-computes some values based on the timestep, so it cannot
be changed during a simulation run. :dd
{Cannot compute PPPM G} :dt
LAMMPS failed to compute a valid approximation for the PPPM g_ewald
factor that partitions the computation between real space and k-space. :dd
{Cannot create an atom map unless atoms have IDs} :dt
The simulation requires a mapping from global atom IDs to local atoms,
but the atoms that have been defined have no IDs. :dd
{Cannot create atoms with undefined lattice} :dt
Must use the lattice command before using the create_atoms
command. :dd
{Cannot create_box after simulation box is defined} :dt
The create_box command cannot be used after a read_data, read_restart,
or create_box command. :dd
{Cannot displace_box on a non-periodic boundary} :dt
Self-explantory. :dd
{Cannot dump scaled coords with triclinic box} :dt
Use dump custom with x,y,z instead. :dd
{Cannot find delete_bonds group ID} :dt
Group ID used in the delete_bonds command does not exist. :dd
{Cannot fix deform on a non-periodic boundary} :dt
Only a periodiic boundary can be modified. :dd
{Cannot have both pair_modify shift and tail set to yes} :dt
These 2 options are contradictory. :dd
{Cannot open AIREBO potential file %s} :dt
Self-explanatory. :dd
{Cannot open EAM potential file %s} :dt
The specified EAM potential file cannot be opened. Check that the
path and name are correct. :dd
{Cannot open MEAM potential file %s} :dt
The specified MEAM potential file cannot be opened. Check that the
path and name are correct. :dd
{Cannot open Stillinger-Weber potential file %s} :dt
The specified SW potential file cannot be opened. Check that the path
and name are correct. :dd
{Cannot open Tersoff potential file %s} :dt
The specified Tersoff potential file cannot be opened. Check that the
path and name are correct. :dd
{Cannot open dir to search for restart file} :dt
Using a "*" in the name of the restart file will open the current
directory to search for matching file names. :dd
{Cannot open dump file} :dt
The output file for the dump command cannot be opened. Check that the
path and name are correct. :dd
{Cannot open file %s} :dt
The specified file cannot be opened. Check that the path and name are
correct. :dd
{Cannot open fix ave/spatial file %s} :dt
Self-explanatory. :dd
{Cannot open fix ave/time file %s} :dt
Self-explanatory. :dd
{Cannot open fix com file %s} :dt
The output file for the fix com command cannot be opened. Check that
the path and name are correct. :dd
{Cannot open fix gyration file %s} :dt
Self-explanatory. :dd
{Cannot open fix msd file %s} :dt
The output file for the fix msd command cannot be opened. Check that
the path and name are correct. :dd
{Cannot open fix poems file %s} :dt
The specified file cannot be opened. Check that the path and name are
correct. :dd
{Cannot open fix print file %s} :dt
The output file generated by the fix print command cannot be opened :dd
{Cannot open fix rdf file %s} :dt
The output file for the fix rdf command cannot be opened. Check that
the path and name are correct. :dd
{Cannot open fix tmd file %s} :dt
The output file for the fix tmd command cannot be opened. Check that
the path and name are correct. :dd
{Cannot open gzipped file} :dt
LAMMPS is attempting to open a gzipped version of the specified file
but was unsuccessful. Check that the path and name are correct. :dd
{Cannot open input script %s} :dt
Self-explanatory. :dd
{Cannot open input script %s} :dt
Self-explanatory. :dd
{Cannot open log.lammps} :dt
The default LAMMPS log file cannot be opened. Check that the
directory you are running in allows for files to be created. :dd
{Cannot open logfile %s} :dt
The LAMMPS log file specified in the input script cannot be opened.
Check that the path and name are correct. :dd
{Cannot open logfile} :dt
The LAMMPS log file named in a command-line argument cannot be opened.
Check that the path and name are correct. :dd
{Cannot open pair_write file} :dt
The specified output file for pair energies and forces cannot be
opened. Check that the path and name are correct. :dd
{Cannot open restart file %s} :dt
Self-explanatory. :dd
{Cannot open screen file} :dt
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. :dd
{Cannot open universe log file} :dt
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. :dd
{Cannot open universe screen file} :dt
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. :dd
{Cannot read_data after simulation box is defined} :dt
The read_data command cannot be used after a read_data,
read_restart, or create_box command. :dd
{Cannot read_restart after simulation box is defined} :dt
The read_restart command cannot be used after a read_data,
read_restart, or create_box command. :dd
{Cannot redefine variable as a different style} :dt
An equal-style variable can be re-defined but only if it was
originally an equal-style variable. :dd
{Cannot replicate 2d simulation in z dimension} :dt
The replicate command cannot replicate a 2d simulation in the z
dimension. :dd
{Cannot replicate with fixes that store atom quantities} :dt
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. :dd
{Cannot reset timestep with dump file already written to} :dt
Changing the timestep will confuse when a dump file is written. Use
the undump command, then restart the dump file. :dd
{Cannot reset timestep with restart file already written} :dt
Changing the timestep will confuse when a restart file is written.
Use the "restart 0" command to turn off restarts, then start them
again. :dd
{Cannot run 2d simulation with nonperiodic Z dimension} :dt
Use the boundary command to make the z dimension periodic in order to
run a 2d simulation. :dd
{Cannot set both respa pair and inner/middle/outer} :dt
In the rRESPA integrator, you must compute pairwise potentials either
all together (pair), or in pieces (inner/middle/outer). You can't do
both. :dd
{Cannot set dipole for this atom style} :dt
This atom style does not support dipole settings for each atom type. :dd
{Cannot set dump_modify flush for dump xtc} :dt
Self-explanatory. :dd
{Cannot set mass for this atom style} :dt
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. :dd
{Cannot set respa middle without inner/outer} :dt
In the rRESPA integrator, you must define both a inner and outer
setting in order to use a middle setting. :dd
{Cannot set shape for this atom style} :dt
The atom style does not support this setting. :dd
{Cannot set this attribute for this atom style} :dt
The attribute being set does not exist for the defined atom style. :dd
{Cannot skew triclinic box in z for 2d simulation} :dt
Self-explanatory. :dd
{Cannot use Ewald with 2d simulation} :dt
The kspace style ewald cannot be used in 2d simulations. You can use
2d Ewald in a 3d simulation; see the kspace_modify command. :dd
{Cannot use Ewald with triclinic box} :dt
This feature is not yet supported. :dd
{Cannot use PPPM with 2d simulation} :dt
The kspace style pppm cannot be used in 2d simulations. You can use
2d PPPM in a 3d simulation; see the kspace_modify command. :dd
{Cannot use both region, partial options in fix temp/rescale} :dt
Self-explanatory. :dd
{Cannot use delete_atoms unless atoms have IDs} :dt
Your atoms do not have IDs, so the delete_atoms command cannot be
used. :dd
{Cannot use delete_bonds with non-molecular system} :dt
Your choice of atom style does not have bonds. :dd
{Cannot use dump bond with non-molecular system} :dt
Your choice of atom style does not have bonds. :dd
{Cannot use fix TMD unless atom map exists} :dt
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. :dd
{Cannot use fix deform trate on a box with zero tilt} :dt
The trate style alters the current strain. :dd
{Cannot use fix langevin without per-type mass defined} :dt
Some atom styles use a per-atom mass which is incompatible with fix
langevin. :dd
{Cannot use fix nph on a non-periodic dimension} :dt
Only periodic dimensions can be controlled with this fix. :dd
{Cannot use fix nph with triclinic box} :dt
This feature is not yet supported. :dd
{Cannot use fix nph without per-type mass defined} :dt
The defined atom style uses per-atom mass, not per-type mass. :dd
{Cannot use fix npt and fix deform on same dimension} :dt
These commands both change the box size/shape, so you cannot use both
together. :dd
{Cannot use fix npt on a non-periodic dimension} :dt
Only periodic dimensions can be controlled with this fix. :dd
{Cannot use fix npt with triclinic box} :dt
This feature is not yet supported. :dd
{Cannot use fix npt without per-type mass defined} :dt
The defined atom style uses per-atom mass, not per-type mass. :dd
{Cannot use fix nvt without per-type mass defined} :dt
The defined atom style uses per-atom mass, not per-type mass. :dd
{Cannot use fix pour with triclinic box} :dt
This feature is not yet supported. :dd
{Cannot use fix shake with non-molecular system} :dt
Your choice of atom style does not have bonds. :dd
{Cannot use kspace solver on system with no charge} :dt
No atoms in system have a non-zero charge. :dd
{Cannot use neighbor bins - box size << cutoff} :dt
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. :dd
{Cannot use nonperiodic boundaries with Ewald} :dt
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. :dd
{Cannot use nonperiodic boundaries with PPPM} :dt
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. :dd
{Cannot use pair tail corrections with 2d simulations} :dt
The correction factors are only currently defined for 3d systems. :dd
{Cannot use region INF or EDGE when box does not exist} :dt
Regions that extend to the box boundaries can only be used after the
create_box command has been used. :dd
{Cannot use set atom with no atom IDs defined} :dt
Atom IDs are not defined, so they cannot be used to identify an atom. :dd
{Cannot use velocity create loop all unless atoms have IDs} :dt
Atoms in the simulation to do not have IDs, so this style
of velocity creation cannot be performed. :dd
{Cannot use velocity create loop all with non-contiguous atom IDs} :dt
Atoms in the simulation to do not have consecutive IDs, so this style
of velocity creation cannot be performed. :dd
{Cannot use wall in periodic dimension} :dt
Self-explanatory. :dd
{Cannot zero momentum of 0 atoms} :dt
The collection of atoms for which momentum is being computed has no
atoms. :dd
{Change_box command before simulation box is defined} :dt
Self-explanatory. :dd
{Change_box operation is invalid} :dt
Cannot change orthogonal box to orthogonal or a triclinic box to
triclinic. :dd
{Compute ID for compute sum does not exist} :dt
Self-explanatory. :dd
{Compute ID for fix ave/atom does not exist} :dt
Self-explanatory. :dd
{Compute ID for fix ave/spatial does not exist} :dt
Self-explanatory. :dd
{Compute ID for fix ave/time does not exist} :dt
Self-explanatory. :dd
{Compute ID must be alphanumeric or underscore characters} :dt
Self-explanatory. :dd
{Compute coord/atom cutoff is longer than pairwise cutoff} :dt
Cannot compute coordination at distances longer than the pair cutoff,
since those atoms are not in the neighbor list. :dd
{Compute in variable formula before initial run} :dt
Calculating this compute before the first run is not allowed because
various quantities may not yet be initialized. :dd
{Compute pe must use group all} :dt
Energies computed by potentials (pair, bond, etc) are computed on all
atoms. :dd
{Compute pressure must use group all} :dt
Virial contributions computed by potentials (pair, bond, etc) are
computed on all atoms. :dd
{Compute pressure temp ID does not compute temperature} :dt
The compute ID assigned to a pressure computation must compute
temperature. :dd
{Compute rotate/dipole requires atom attributes dipole, omega} :dt
The atom style defined does not have these attributes. :dd
{Compute sum compute does not calculate a per-atom scalar} :dt
A compute accessed by compute sum must produce per-atom values. :dd
{Compute sum compute does not calculate a per-atom vector} :dt
A compute accessed by compute sum must produce per-atom values. :dd
{Compute sum compute does not calculate per-atom values} :dt
A compute accessed by compute sum must produce per-atom values. :dd
{Compute sum fix does not calculate a per-atom scalar} :dt
A fix accessed by compute sum must produce per-atom values. :dd
{Compute sum fix does not calculate a per-atom vector} :dt
A fix accessed by compute sum must produce per-atom values. :dd
{Compute sum fix does not calculate per-atom values} :dt
A fix accessed by compute sum must produce per-atom values. :dd
{Compute sum variable is not atom-style variable} :dt
A variable accessed by compute sum must produce per-atom values. :dd
{Compute temp/asphere requires atom attributes quat, angmom} :dt
The atom style defined does not have these attributes. :dd
{Compute temp/dipole requires atom attributes omega, shape} :dt
The atom style defined does not have these attributes. :dd
{Compute vector in variable formula is too small} :dt
The index to the vector is out of bounds. :dd
{Could not create 3d FFT plan} :dt
The FFT setup in pppm failed. :dd
{Could not create 3d remap plan} :dt
The FFT setup in pppm failed. :dd
{Could not find compute ID to delete} :dt
Self-explanatory. :dd
{Could not find compute displace/atom fix ID} :dt
Self-explanatory. :dd
{Could not find compute group ID} :dt
Self-explanatory. :dd
{Could not find compute pressure temp ID} :dt
The compute ID for calculating temperature does not exist. :dd
{Could not find compute_modify ID} :dt
Self-explanatory. :dd
{Could not find delete_atoms group ID} :dt
Group ID used in the delete_atoms command does not exist. :dd
{Could not find delete_atoms region ID} :dt
Region ID used in the delete_atoms command does not exist. :dd
{Could not find displace_atoms group ID} :dt
A group ID used in the displace_atoms command does not exist. :dd
{Could not find displace_box group ID} :dt
Self-explanatory. :dd
{Could not find dump custom compute ID} :dt
The compute ID needed by dump custom to compute a per-atom quantity
does not exist. :dd
{Could not find dump custom fix ID} :dt
Self-explanatory. :dd
{Could not find dump custom variable name} :dt
Self-explanatory. :dd
{Could not find dump group ID} :dt
A group ID used in the dump command does not exist. :dd
{Could not find fix ID to delete} :dt
Self-explanatory. :dd
{Could not find fix group ID} :dt
A group ID used in the fix command does not exist. :dd
{Could not find fix poems group ID} :dt
A group ID used in the fix poems command does not exist. :dd
{Could not find fix recenter group ID} :dt
A group ID used in the fix recenter command does not exist. :dd
{Could not find fix rigid group ID} :dt
A group ID used in the fix rigid command does not exist. :dd
{Could not find fix spring couple group ID} :dt
Self-explanatory. :dd
{Could not find fix_modify ID} :dt
A fix ID used in the fix_modify command does not exist. :dd
{Could not find fix_modify press ID} :dt
The compute ID for computing pressure does not exist. :dd
{Could not find fix_modify temp ID} :dt
The compute ID for computing temperature does not exist. :dd
{Could not find set group ID} :dt
Group ID specified in set command does not exist. :dd
{Could not find thermo compute ID} :dt
Compute ID specified in thermo_style command does not exist. :dd
{Could not find thermo custom compute ID} :dt
The compute ID needed by thermo style custom to compute a requested
quantity does not exist. :dd
{Could not find thermo custom fix ID} :dt
The fix ID needed by thermo style custom to compute a requested
quantity does not exist. :dd
{Could not find thermo custom variable name} :dt
Self-explanatory. :dd
{Could not find thermo fix ID} :dt
Fix ID specified in thermo_style command does not exist. :dd
{Could not find thermo_modify drot ID} :dt
The compute ID needed by thermo style custom to compute rotational
energy of dipolar atoms does not exist. :dd
{Could not find thermo_modify grot ID} :dt
The compute ID needed by thermo style custom to compute rotational
energy of granular atoms does not exist. :dd
{Could not find thermo_modify press ID} :dt
The compute ID needed by thermo style custom to compute pressure does
not exist. :dd
{Could not find thermo_modify temp ID} :dt
The compute ID needed by thermo style custom to compute temperature does
not exist. :dd
{Could not find undump ID} :dt
A dump ID used in the undump command does not exist. :dd
{Could not find velocity group ID} :dt
A group ID used in the velocity command does not exist. :dd
{Could not find velocity temp ID} :dt
The compute ID needed by the velocity command to compute temperature
does not exist. :dd
{Coulomb cutoffs of pair hybrid sub-styles do not match} :dt
If using a Kspace solver, all Coulomb cutoffs of long pair styles must
be the same. :dd
{Cound not find dump_modify ID} :dt
Self-explanatory. :dd
{Create_atoms command before simulation box is defined} :dt
The create_atoms command cannot be used before a read_data,
read_restart, or create_box command. :dd
{Create_atoms region ID does not exist} :dt
A region ID used in the create_atoms command does not exist. :dd
{Create_box region ID does not exist} :dt
A region ID used in the create_box command does not exist. :dd
{Create_box region must be of type inside} :dt
The region used in the create_box command must not be an "outside"
region. See the region command for details. :dd
{Cyclic loop in joint connections} :dt
Fix poems cannot (yet) work with coupled bodies whose joints connect
the bodies in a ring (or cycle). :dd
{Degenerate lattice primitive vectors} :dt
Invalid set of 3 lattice vectors for lattice command. :dd
{Delete_atoms command before simulation box is defined} :dt
The delete_atoms command cannot be used before a read_data,
read_restart, or create_box command. :dd
{Delete_atoms cutoff > ghost cutoff} :dt
Cannot delete atoms further away than a processor knows about. :dd
{Delete_bonds command before simulation box is defined} :dt
The delete_bonds command cannot be used before a read_data,
read_restart, or create_box command. :dd
{Delete_bonds command with no atoms existing} :dt
No atoms are yet defined so the delete_bonds command cannot be used. :dd
{Deposition region extends outside simulation box} :dt
Self-explatory. :dd
{Did not assign all atoms correctly} :dt
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. :dd
{Did not find all elements in MEAM library file} :dt
The requested elements were not found in the MEAM file. :dd
{Did not find fix shake partner info} :dt
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. :dd
{Did not find keyword in table file} :dt
Keyword used in pair_coeff command was not found in table file. :dd
{Dihedral atom missing in delete_bonds} :dt
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. :dd
{Dihedral atom missing in set command} :dt
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. :dd
{Dihedral atoms %d %d %d %d missing on proc %d at step %d} :dt
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. :dd
{Dihedral charmm is incompatible with Pair style} :dt
Dihedral style charmm must be used with a pair style charmm
in order for the 1-4 epsilon/sigma parameters to be defined. :dd
{Dihedral coeff for hybrid has invalid style} :dt
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. :dd
{Dihedral coeffs are not set} :dt
No dihedral coefficients have been assigned in the data file or via
the dihedral_coeff command. :dd
{Dihedral style hybrid cannot have hybrid as an argument} :dt
Self-explanatory. :dd
{Dihedral style hybrid cannot use same dihedral style twice} :dt
Self-explanatory. :dd
{Dihedral_coeff command before dihedral_style is defined} :dt
Coefficients cannot be set in the data file or via the dihedral_coeff
command until an dihedral_style has been assigned. :dd
{Dihedral_coeff command before simulation box is defined} :dt
The dihedral_coeff command cannot be used before a read_data,
read_restart, or create_box command. :dd
{Dihedral_coeff command when no dihedrals allowed} :dt
The chosen atom style does not allow for dihedrals to be defined. :dd
{Dihedral_style command when no dihedrals allowed} :dt
The chosen atom style does not allow for dihedrals to be defined. :dd
{Dihedrals assigned incorrectly} :dt
Dihedrals read in from the data file were not assigned correctly to
atoms. This means there is something invalid about the topology
definitions. :dd
{Dihedrals defined but no dihedral types} :dt
The data file header lists dihedrals but no dihedral types. :dd
{Dimension command after simulation box is defined} :dt
The dimension command cannot be used after a read_data,
read_restart, or create_box command. :dd
{Dipole command before simulation box is defined} :dt
The dipole command cannot be used before a read_data,
read_restart, or create_box command. :dd
{Displace_atoms command before simulation box is defined} :dt
The displace_atoms command cannot be used before a read_data,
read_restart, or create_box command. :dd
{Displace_box command before simulation box is defined} :dt
Self-explanatory. :dd
{Displace_box tilt factors require triclinic box} :dt
Cannot use tilt factors unless the simulation box is
non-orthogonal. :dd
{Divide by 0 in variable formula} :dt
Self-explanatory. :dd
{Domain too large for neighbor bins} :dt
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. :dd
{Dump custom and fix not computed at compatible times} :dt
The fix must produce per-atom quantities on timesteps that dump custom
needs them. :dd
{Dump custom compute ID does not compute peratom info} :dt
The compute ID used must compute peratom info, not
a global scalar or vector quantity. :dd
{Dump custom compute ID does not compute scalar per atom} :dt
The compute ID used must compute a single peratom datum. :dd
{Dump custom compute ID does not compute vector per atom} :dt
The compute ID used must compute a vector of peratom data. :dd
{Dump custom compute ID vector is not large enough} :dt
The compute ID vector of peratom data is not as large as is
being accessed. :dd
{Dump custom fix ID does not compute peratom info} :dt
The specified fix does not calculate per-atom values. :dd
{Dump custom fix ID does not compute scalar per atom} :dt
The dump custom command is attempting to access a scalar quantity. :dd
{Dump custom fix ID does not compute vector per atom} :dt
The dump custom command is attempting to access a vector quantity. :dd
{Dump custom fix ID vector is not large enough} :dt
The dump custom command is attempting to access an out-of-range vector
value. :dd
{Dump custom variable is not atom-style variable} :dt
Only atom-style variables generate per-atom quantities, needed for
dump output. :dd
+{Dump dcd cannot dump unwrapped coords with triclinic box} :dt
+
+Cannot use unwrap option with non-orthogonal simulation box. :dd
+
{Dump dcd must use group all} :dt
Self-explanatory. :dd
{Dump dcd of non-matching # of atoms} :dt
Every snapshot written by dump dcd must contain the same # of atoms. :dd
{Dump xtc must use group all} :dt
Self-explanatory. :dd
{Dump xtc must use group all} :dt
Self-explanatory. :dd
{Dump_modify region ID does not exist} :dt
Self-explanatory. :dd
{Dumping an atom quantity that isn't allocated} :dt
The chosen atom style does not define the per-atom vector being
dumped. :dd
{Empty brackets in variable formula} :dt
A value inside the brackets is required for this formula element. :dd
{Failed to allocate %d bytes for array %s} :dt
Your LAMMPS simulation has run out of memory. You need to run a
smaller simulation or on more processors. :dd
{Failed to reallocate %d bytes for array %s} :dt
Your LAMMPS simulation has run out of memory. You need to run a
smaller simulation or on more processors. :dd
{Final box dimension due to fix deform is < 0.0} :dt
Self-explanatory. :dd
{Fix ID for compute sum does not exist} :dt
Self-explanatory. :dd
{Fix ID for fix ave/atom does not exist} :dt
Self-explanatory. :dd
{Fix ID for fix ave/spatial does not exist} :dt
Self-explanatory. :dd
{Fix ID for fix ave/time does not exist} :dt
Self-explanatory. :dd
{Fix ID must be alphanumeric or underscore characters} :dt
Self-explanatory. :dd
{Fix ave/atom compute does not calculate a per-atom scalar} :dt
A compute used by fix ave/atom must generate per-atom values. :dd
{Fix ave/atom compute does not calculate a per-atom vector} :dt
A compute used by fix ave/atom must generate per-atom values. :dd
{Fix ave/atom compute does not calculate per-atom values} :dt
A compute used by fix ave/atom must generate per-atom values. :dd
{Fix ave/atom compute vector is accessed out-of-range} :dt
The index for the vector is out of bounds. :dd
{Fix ave/atom fix does not calculate a per-atom scalar} :dt
A fix used by fix ave/atom must generate per-atom values. :dd
{Fix ave/atom fix does not calculate a per-atom vector} :dt
A fix used by fix ave/atom must generate per-atom values. :dd
{Fix ave/atom fix does not calculate per-atom values} :dt
A fix used by fix ave/atom must generate per-atom values. :dd
{Fix ave/atom fix vector is accessed out-of-range} :dt
The index for the vector is out of bounds. :dd
{Fix ave/atom variable is not atom-style variable} :dt
A variable used by fix ave/atom must generate per-atom values. :dd
{Fix ave/spatial compute does not calculate a per-atom scalar} :dt
A compute used by fix ave/spatial must generate per-atom values. :dd
{Fix ave/spatial compute does not calculate a per-atom vector} :dt
A compute used by fix ave/spatial must generate per-atom values. :dd
{Fix ave/spatial compute does not calculate per-atom values} :dt
A compute used by fix ave/spatial must generate per-atom values. :dd
{Fix ave/spatial compute vector is accessed out-of-range} :dt
The index for the vector is out of bounds. :dd
{Fix ave/spatial fix does not calculate a per-atom scalar} :dt
A fix used by fix ave/spatial must generate per-atom values. :dd
{Fix ave/spatial fix does not calculate a per-atom vector} :dt
A fix used by fix ave/spatial must generate per-atom values. :dd
{Fix ave/spatial fix does not calculate per-atom values} :dt
A fix used by fix ave/spatial must generate per-atom values. :dd
{Fix ave/spatial fix vector is accessed out-of-range} :dt
The index for the vector is out of bounds. :dd
{Fix ave/spatial for triclinic boxes requires units reduced} :dt
Self-explanatory. :dd
{Fix ave/spatial settings invalid with changing box} :dt
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. :dd
{Fix ave/spatial variable is not atom-style variable} :dt
A variable used by fix ave/spatial must generate per-atom values. :dd
{Fix ave/time compute does not calculate a scalar} :dt
Only computes that calculate a scalar or vector quantity (not a
per-atom quantity) can be used with fix ave/time. :dd
{Fix ave/time compute does not calculate a vector} :dt
Only computes that calculate a scalar or vector quantity (not a
per-atom quantity) can be used with fix ave/time. :dd
{Fix ave/time compute vector is accessed out-of-range} :dt
The index for the vector is out of bounds. :dd
{Fix ave/time fix does not calculate a scalar} :dt
A fix used by fix ave/time must generate global values. :dd
{Fix ave/time fix does not calculate a vector} :dt
A fix used by fix ave/time must generate global values. :dd
{Fix ave/time fix vector is accessed out-of-range} :dt
The index for the vector is out of bounds. :dd
{Fix ave/time variable is not equal-style variable} :dt
A variable used by fix ave/time must generate a global value. :dd
{Fix command before simulation box is defined} :dt
The fix command cannot be used before a read_data, read_restart, or
create_box command. :dd
{Fix deform is changing yz by too much with changing xy} :dt
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. :dd
{Fix deform tilt factors require triclinic box} :dt
Cannot deform the tilt factors of a simulation box unless it
is a triclinic (non-orthogonal) box. :dd
{Fix deform volume setting is invalid} :dt
Cannot use volume style unless other dimensions are being controlled. :dd
{Fix deposit region ID does not exist} :dt
Self-explanatory :dd
{Fix for fix ave/atom not computed at compatible time} :dt
Fixes generate their values on specific timesteps. Fix ave/atom is
requesting a value on a non-allowed timestep. :dd
{Fix for fix ave/spatial not computed at compatible time} :dt
Fixes generate their values on specific timesteps. Fix ave/spatial is
requesting a value on a non-allowed timestep. :dd
{Fix for fix ave/time not computed at compatible time} :dt
Fixes generate their values on specific timesteps. Fix ave/time
is requesting a value on a non-allowed timestep. :dd
{Fix freeze requires atom attribute torque} :dt
The atom style defined does not have this attribute. :dd
{Fix heat group has no atoms} :dt
Self-explanatory. :dd
{Fix in variable formula before initial run} :dt
Calculating this fix before the first run is not allowed because
various quantities may not yet be initialized. :dd
{Fix in variable not computed at compatible time} :dt
Fixes generate their values on specific timesteps. The variable is
requesting the values on a non-allowed timestep. :dd
{Fix langevin period must be > 0.0} :dt
The time window for temperature relaxation must be > 0 :dd
{Fix langevin region ID does not exist} :dt
Self-explanatory. :dd
{Fix momentum group has no atoms} :dt
Self-explanatory. :dd
{Fix msd group has no atoms} :dt
Cannot compute diffusion for no atoms. :dd
{Fix nph periods must be > 0.0} :dt
The time window for pressure relaxation must be > 0 :dd
{Fix npt periods must be > 0.0} :dt
The time window for temperature or pressure relaxation must be > 0 :dd
{Fix nvt period must be > 0.0} :dt
The time window for temperature relaxation must be > 0 :dd
{Fix orient/fcc file open failed} :dt
The fix orient/fcc command could not open a specified file. :dd
{Fix orient/fcc file read failed} :dt
The fix orient/fcc command could not read the needed parameters from a
specified file. :dd
{Fix orient/fcc found self twice} :dt
The neighbor lists used by fix orient/fcc are messed up. If this
error occurs, it is likely a bug, so send an email to the
"developers"_http://lammps.sandia.gov/authors.html. :dd
{Fix pour region ID does not exist} :dt
Self-explanatory. :dd
{Fix pour requires atom attributes radius, rmass} :dt
The atom style defined does not have these attributes. :dd
{Fix rdf requires a pair style be defined} :dt
Cannot use the rdf fix unless a pair style with a cutoff has been
defined. :dd
{Fix recenter group has no atoms} :dt
Self-explanatory. :dd
{Fix shake cannot be used with minimization} :dt
Cannot use fix shake while doing an energy minimization since
it turns off bonds that should contribute to the energy. :dd
{Fix temp/rescale region ID does not exist} :dt
Self-explanatory. :dd
{Fix tmd must come after integration fixes} :dt
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. :dd
{Fix used in compute sum not computed at compatible time} :dt
Fixes generate their values on specific timesteps. Compute sum is
requesting a value on a non-allowed timestep. :dd
{Fix vector in variable formula is too small} :dt
Index into vector is out of bounds. :dd
{Fix wall/gran is incompatible with Pair style} :dt
Must use a granular pair style to define the parameters needed for
this fix. :dd
{Fix wall/gran requires atom attributes radius, omega, torque} :dt
The atom style defined does not have these attributes. :dd
{Fix_modify press ID does not compute pressure} :dt
The compute ID assigned to the fix must compute pressure. :dd
{Fix_modify temp ID does not compute temperature} :dt
The compute ID assigned to the fix must compute temperature. :dd
{Found no restart file matching pattern} :dt
When using a "*" in the restart file name, no matching file was found. :dd
{Granular pair styles do not use pair_coeff settings} :dt
The pair_coeff command cannot be used with granular force fields. :dd
{Gravity must point in -y to use with fix pour in 2d} :dt
Gravity must be pointing "down" in a 2d box. :dd
{Gravity must point in -z to use with fix pour in 3d} :dt
Gravity must be pointing "down" in a 3d box, i.e. theta = 180.0. :dd
{Group ID does not exist} :dt
A group ID used in the group command does not exist. :dd
{Group ID in variable formula does not exist} :dt
Self-explanatory. :dd
{Group command before simulation box is defined} :dt
The group command cannot be used before a read_data, read_restart, or
create_box command. :dd
{Group region ID does not exist} :dt
A region ID used in the group command does not exist. :dd
{Illegal ... command} :dt
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. :dd
{Illegal Stillinger-Weber parameter} :dt
One or more of the coefficients defined in the potential file is
invalid. :dd
{Illegal Tersoff parameter} :dt
One or more of the coefficients defined in the potential file is
invalid. :dd
{Illegal fix heat attempt} :dt
The velocity rescaling about to be performed by fix heat is invalid. :dd
{Illegal simulation box} :dt
The lower bound of the simulation box is greater than the upper bound. :dd
{Improper atom missing in delete_bonds} :dt
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. :dd
{Improper atom missing in set command} :dt
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. :dd
{Improper atoms %d %d %d %d missing on proc %d at step %d} :dt
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. :dd
{Improper coeff for hybrid has invalid style} :dt
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. :dd
{Improper coeffs are not set} :dt
No improper coefficients have been assigned in the data file or via
the improper_coeff command. :dd
{Improper style hybrid cannot have hybrid as an argument} :dt
Self-explanatory. :dd
{Improper style hybrid cannot use same improper style twice} :dt
Self-explanatory. :dd
{Improper_coeff command before improper_style is defined} :dt
Coefficients cannot be set in the data file or via the improper_coeff
command until an improper_style has been assigned. :dd
{Improper_coeff command before simulation box is defined} :dt
The improper_coeff command cannot be used before a read_data,
read_restart, or create_box command. :dd
{Improper_coeff command when no impropers allowed} :dt
The chosen atom style does not allow for impropers to be defined. :dd
{Improper_style command when no impropers allowed} :dt
The chosen atom style does not allow for impropers to be defined. :dd
{Impropers assigned incorrectly} :dt
Impropers read in from the data file were not assigned correctly to
atoms. This means there is something invalid about the topology
definitions. :dd
{Impropers defined but no improper types} :dt
The data file header lists improper but no improper types. :dd
{Incorrect args for angle coefficients} :dt
Self-explanatory. Check the input script or data file. :dd
{Incorrect args for bond coefficients} :dt
Self-explanatory. Check the input script or data file. :dd
{Incorrect args for dihedral coefficients} :dt
Self-explanatory. Check the input script or data file. :dd
{Incorrect args for improper coefficients} :dt
Self-explanatory. Check the input script or data file. :dd
{Incorrect args for pair coefficients} :dt
Self-explanatory. Check the input script or data file. :dd
{Incorrect args in pair_style command} :dt
Self-explanatory. :dd
{Incorrect atom format in data file} :dt
Number of values per atom line in the data file is not consistent with
the atom style. :dd
{Incorrect boundaries with slab Ewald} :dt
Must have periodic x,y dimensions and non-periodic z dimension to use
2d slab option with Ewald. :dd
{Incorrect boundaries with slab PPPM} :dt
Must have periodic x,y dimensions and non-periodic z dimension to use
2d slab option with PPPM. :dd
{Incorrect element names in EAM potential file} :dt
The element names in the EAM file do not match those requested. :dd
{Incorrect format in MEAM potential file} :dt
Incorrect number of words per line in the potential file. :dd
{Incorrect format in Stillinger-Weber potential file} :dt
Incorrect number of words per line in the potential file. :dd
{Incorrect format in TMD target file} :dt
Format of file read by fix tmd command is incorrect. :dd
{Incorrect format in Tersoff potential file} :dt
Incorrect number of words per line in the potential file. :dd
{Incorrect multiplicity arg for dihedral coefficients} :dt
Self-explanatory. Check the input script or data file. :dd
{Incorrect sign arg for dihedral coefficients} :dt
Self-explanatory. Check the input script or data file. :dd
{Incorrect velocity format in data file} :dt
Each atom style defines a format for the Velocity section
of the data file. The read-in lines do not match. :dd
{Incorrect weight arg for dihedral coefficients} :dt
Self-explanatory. Check the input script or data file. :dd
{Indexed per-atom vector in variable formula without atom map} :dt
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. :dd
{Induced tilt by displace_box is too large} :dt
The final tilt value must be between -1/2 and 1/2 of the perpendicular
box length. :dd
{Input line too long after variable substitution} :dt
This is a hard (very large) limit defined in the input.cpp file. :dd
{Input line too long: %s} :dt
This is a hard (very large) limit defined in the input.cpp file. :dd
{Insertion region extends outside simulation box} :dt
Region specified with fix insert command extends outside the global
simulation box. :dd
{Insufficient Jacobi rotations for POEMS body} :dt
Eigensolve for rigid body was not sufficiently accurate. :dd
{Insufficient Jacobi rotations for rigid body} :dt
Eigensolve for rigid body was not sufficiently accurate. :dd
{Invalid angle style} :dt
The choice of angle style is unknown. :dd
{Invalid angle type in Angles section of data file} :dt
Angle type must be positive integer and within range of specified angle
types. :dd
{Invalid angle type index for fix shake} :dt
Self-explanatory. :dd
{Invalid atom ID in Angles section of data file} :dt
Atom IDs must be positive integers and within range of defined
atoms. :dd
{Invalid atom ID in Atoms section of data file} :dt
Atom IDs must be positive integers. :dd
{Invalid atom ID in Bonds section of data file} :dt
Atom IDs must be positive integers and within range of defined
atoms. :dd
{Invalid atom ID in Dihedrals section of data file} :dt
Atom IDs must be positive integers and within range of defined
atoms. :dd
{Invalid atom ID in Impropers section of data file} :dt
Atom IDs must be positive integers and within range of defined
atoms. :dd
{Invalid atom ID in Velocities section of data file} :dt
Atom IDs must be positive integers and within range of defined
atoms. :dd
{Invalid atom mass for fix shake} :dt
Mass specified in fix shake command must be > 0.0. :dd
{Invalid atom style} :dt
The choice of atom style is unknown. :dd
{Invalid atom type in Atoms section of data file} :dt
Atom types must range from 1 to specified # of types. :dd
{Invalid atom type in create_atoms command} :dt
The create_box command specified the range of valid atom types.
An invalid type is being requested. :dd
{Invalid atom type in neighbor exclusion list} :dt
Atom types must range from 1 to Ntypes inclusive. :dd
{Invalid atom type index for fix shake} :dt
Atom types must range from 1 to Ntypes inclusive. :dd
{Invalid atom types in fix rdf command} :dt
Atom types must range from 1 to Ntypes inclusive. :dd
{Invalid atom types in pair_write command} :dt
Atom types must range from 1 to Ntypes inclusive. :dd
{Invalid atom vector in variable formula} :dt
The atom vector is not recognized. :dd
{Invalid bond style} :dt
The choice of bond style is unknown. :dd
{Invalid bond type in Bonds section of data file} :dt
Bond type must be positive integer and within range of specified bond
types. :dd
{Invalid bond type index for fix shake} :dt
Self-explanatory. Check the fix shake command in the input script. :dd
{Invalid coeffs for this angle style} :dt
Cannot set class 2 coeffs in data file for this angle style. :dd
{Invalid coeffs for this dihedral style} :dt
Cannot set class 2 coeffs in data file for this dihedral style. :dd
{Invalid coeffs for this improper style} :dt
Cannot set class 2 coeffs in data file for this improper style. :dd
{Invalid command-line argument} :dt
One or more command-line arguments is invalid. Check the syntax of
the command you are using to launch LAMMPS. :dd
{Invalid compute ID in variable formula} :dt
The compute is not recognized. :dd
{Invalid compute style} :dt
Self-explanatory. :dd
{Invalid cutoffs in pair_write command} :dt
Inner cutoff must be larger than 0.0 and less than outer cutoff. :dd
{Invalid d1 or d2 value for pair colloid coeff} :dt
Neither d1 or d2 can be < 0. :dd
{Invalid data file section: Angle Coeffs} :dt
Atom style does not allow angles. :dd
{Invalid data file section: AngleAngle Coeffs} :dt
Atom style does not allow impropers. :dd
{Invalid data file section: AngleAngleTorsion Coeffs} :dt
Atom style does not allow dihedrals. :dd
{Invalid data file section: AngleTorsion Coeffs} :dt
Atom style does not allow dihedrals. :dd
{Invalid data file section: Angles} :dt
Atom style does not allow angles. :dd
{Invalid data file section: Bond Coeffs} :dt
Atom style does not allow bonds. :dd
{Invalid data file section: BondAngle Coeffs} :dt
Atom style does not allow angles. :dd
{Invalid data file section: BondBond Coeffs} :dt
Atom style does not allow angles. :dd
{Invalid data file section: BondBond13 Coeffs} :dt
Atom style does not allow dihedrals. :dd
{Invalid data file section: Bonds} :dt
Atom style does not allow bonds. :dd
{Invalid data file section: Dihedral Coeffs} :dt
Atom style does not allow dihedrals. :dd
{Invalid data file section: Dihedrals} :dt
Atom style does not allow dihedrals. :dd
{Invalid data file section: EndBondTorsion Coeffs} :dt
Atom style does not allow dihedrals. :dd
{Invalid data file section: Improper Coeffs} :dt
Atom style does not allow impropers. :dd
{Invalid data file section: Impropers} :dt
Atom style does not allow impropers. :dd
{Invalid data file section: MiddleBondTorsion Coeffs} :dt
Atom style does not allow dihedrals. :dd
{Invalid dihedral style} :dt
The choice of dihedral style is unknown. :dd
{Invalid dihedral type in Dihedrals section of data file} :dt
Dihedral type must be positive integer and within range of specified
dihedral types. :dd
{Invalid dump dcd filename} :dt
Filenames used with the dump dcd style cannot be binary or compressed
or cause multiple files to be written. :dd
{Invalid dump frequency} :dt
Dumps frequency must be 1 or greater. :dd
{Invalid dump style} :dt
The choice of dump style is unknown. :dd
{Invalid dump xtc filename} :dt
Filenames used with the dump xtc style cannot be binary or compressed
or cause multiple files to be written. :dd
{Invalid dump xyz filename} :dt
Filenames used with the dump xyz style cannot be binary or cause files
to be written by each processor. :dd
{Invalid dump_modify threshhold operator} :dt
Operator keyword used for threshhold specification in not recognized. :dd
{Invalid fix ID in variable formula} :dt
The fix is not recognized. :dd
{Invalid fix nph command for a 2d simulation} :dt
Cannot use style xy, yz, or xz for a 2d simulation. :dd
{Invalid fix npt command for a 2d simulation} :dt
Cannot use style xy, yz, or xz for a 2d simulation. :dd
{Invalid fix style used in compute displace/atom command} :dt
Only a fix of style coord/original can be used with this compute. :dd
{Invalid fix style} :dt
The choice of fix style is unknown. :dd
{Invalid flag in force field section of restart file} :dt
Unrecognized entry in restart file. :dd
{Invalid flag in header section of restart file} :dt
Unrecognized entry in restart file. :dd
{Invalid flag in type arrays section of restart file} :dt
Unrecognized entry in restart file. :dd
{Invalid frequency in temper command} :dt
Nevery must be > 0. :dd
{Invalid group ID in neigh_modify command} :dt
A group ID used in the neigh_modify command does not exist. :dd
{Invalid group function in variable formula} :dt
Group function is not recognized. :dd
{Invalid improper style} :dt
The choice of improper style is unknown. :dd
{Invalid improper type in Impropers section of data file} :dt
Improper type must be positive integer and within range of specified
improper types. :dd
{Invalid index in variable formula} :dt
The index between brackets is less than or equal to 0. :dd
{Invalid keyword in dump custom command} :dt
One or more attribute keywords are not recognized. :dd
{Invalid keyword in pair table parameters} :dt
Keyword used in list of table parameters is not recognized. :dd
{Invalid keyword in thermo_style custom command} :dt
One or more specified keywords are not recognized. :dd
{Invalid kspace style} :dt
The choice of kspace style is unknown. :dd
{Invalid mass line in data file} :dt
Self-explanatory. :dd
{Invalid math or group function in variable formula} :dt
The math or group function is not recognized. :dd
{Invalid natoms for dump dcd} :dt
Natoms is initially 0 which is not valid for the dump dcd style.
Natoms must be constant for the duration of the simulation. :dd
{Invalid natoms for dump xtc} :dt
Natoms is initially 0 which is not valid for the dump xtc style. :dd
{Invalid natoms for dump xyz} :dt
Natoms is initially 0 which is not valid for the dump xyz style. :dd
{Invalid option in lattice command for non-custom style} :dt
Certain lattice keywords are not supported unless the
lattice style is "custom". :dd
{Invalid order of forces within respa levels} :dt
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. :dd
{Invalid pair style} :dt
The choice of pair style is unknown. :dd
{Invalid pair table cutoff} :dt
Cutoffs in pair_coeff command are not valid with read-in pair table. :dd
{Invalid pair table length} :dt
Length of read-in pair table is invalid :dd
{Invalid random number seed in set command} :dt
Random number seed must be > 0. :dd
{Invalid region style} :dt
The choice of region style is unknown. :dd
{Invalid seed for Marsaglia random # generator} :dt
The initial seed for this random number generator must be a positive
integer less than or equal to 900 million. :dd
{Invalid seed for Park random # generator} :dt
The initial seed for this random number generator must be a positive
integer. :dd
{Invalid shape line in data file} :dt
Self-explanatory. :dd
{Invalid shape line in data file} :dt
Self-explanatory. :dd
{Invalid style in pair_write command} :dt
Self-explanatory. Check the input script. :dd
{Invalid syntax in variable formula} :dt
Self-explanatory. :dd
{Invalid thermo keyword in variable formula} :dt
The keyword is not recognized. :dd
{Invalid type for dipole set} :dt
Dipole command must set a type from 1-N where N is the number of atom
types. :dd
{Invalid type for mass set} :dt
Mass command must set a type from 1-N where N is the number of atom
types. :dd
{Invalid type for shape set} :dt
Atom type is out of bounds. :dd
{Invalid value in set command} :dt
The value specified for the setting is invalid, likely because it is
too small or too large. :dd
{Invalid variable evaluation in variable formula} :dt
A variable used in a formula could not be evaluated. :dd
{Invalid variable in next command} :dt
Next command in input script must set variables from "a" to "z". :dd
{Invalid variable name in variable formula} :dt
Variable name is not recognized. :dd
{Invalid variable name} :dt
Variable name used in an input script line is invalid. :dd
{Invalid variable style with next command} :dt
Variable styles {equal} and {world} cannot be used in a next
command. :dd
{Invoked pair single on pair style none} :dt
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. :dd
{KSpace style has not yet been set} :dt
Cannot use kspace_modify command until a kspace style is set. :dd
{KSpace style is incompatible with Pair style} :dt
Setting a kspace style requires that a pair style with a long-range
Coulombic component be selected. :dd
{Keyword %s in MEAM parameter file not recognized} :dt
Self-explanatory. :dd
{Kspace style requires atom attribute q} :dt
The atom style defined does not have these attributes. :dd
{Label wasn't found in input script} :dt
Self-explanatory. :dd
{Lattice orient vectors are not orthogonal} :dt
The three specified lattice orientation vectors must be mutually
orthogonal. :dd
{Lattice orient vectors are not right-handed} :dt
The three specified lattice orientation vectors must create a
right-handed coordinate system such that a1 cross a2 = a3. :dd
{Lattice primitive vectors are colinear} :dt
The specified lattice primitive vectors do not for a unit cell with
non-zero volume. :dd
{Lattice settings are not compatible with 2d simulation} :dt
One or more of the specified lattice vectors has a non-zero z
component. :dd
{Lattice spacings are invalid} :dt
Each x,y,z spacing must be > 0. :dd
{Lattice style incompatible with simulation dimension} :dt
2d simulation can use sq, sq2, or hex lattice. 3d simulation can use
sc, bcc, or fcc lattice. :dd
{Log of zero/negative in variable formula} :dt
Self-explanatory. :dd
{Lost atoms via displace_atoms: original %.15g current %.15g} :dt
The displace_atoms command lost one or more atoms. :dd
{Lost atoms via displace_box: original %.15g current %.15g} :dt
The displace_box command lost one or more atoms. :dd
{Lost atoms: original %.15g current %.15g} :dt
A thermodynamic computation has detected lost atoms. :dd
{MEAM library error %d} :dt
A call to the MEAM Fortran library returned an error. :dd
{Mass command before simulation box is defined} :dt
The mass command cannot be used before a read_data, read_restart, or
create_box command. :dd
{Min_style command before simulation box is defined} :dt
The min_style command cannot be used before a read_data, read_restart,
or create_box command. :dd
{Minimization could not find thermo_pe compute} :dt
This compute is created by the thermo command. It must have been
explicitly deleted by a uncompute command. :dd
{Minimize command before simulation box is defined} :dt
The minimize command cannot be used before a read_data, read_restart,
or create_box command. :dd
{Mismatched compute in variable formula} :dt
A compute is referenced incorrectly or a compute that produces per-atom
values is used in an equal-style variable formula. :dd
{Mismatched fix in variable formula} :dt
A fix is referenced incorrectly or a fix that produces per-atom
values is used in an equal-style variable formula. :dd
{Mismatched variable in variable formula} :dt
A variable is referenced incorrectly or an atom-style variable that
produces per-atom values is used in an equal-style variable
formula. :dd
{More than one fix deform} :dt
Only one fix deform can be defined at a time. :dd
{More than one fix freeze} :dt
Only one of these fixes can be defined, since the granular pair
potentials access it. :dd
{More than one fix shake} :dt
Only one fix shake can be defined. :dd
{Must define angle_style before Angle Coeffs} :dt
Must use an angle_style command before reading a data file that
defines Angle Coeffs. :dd
{Must define angle_style before BondAngle Coeffs} :dt
Must use an angle_style command before reading a data file that
defines Angle Coeffs. :dd
{Must define angle_style before BondBond Coeffs} :dt
Must use an angle_style command before reading a data file that
defines Angle Coeffs. :dd
{Must define bond_style before Bond Coeffs} :dt
Must use a bond_style command before reading a data file that
defines Bond Coeffs. :dd
{Must define dihedral_style before AngleAngleTorsion Coeffs} :dt
Must use a dihedral_style command before reading a data file that
defines AngleAngleTorsion Coeffs. :dd
{Must define dihedral_style before AngleTorsion Coeffs} :dt
Must use a dihedral_style command before reading a data file that
defines AngleTorsion Coeffs. :dd
{Must define dihedral_style before BondBond13 Coeffs} :dt
Must use a dihedral_style command before reading a data file that
defines BondBond13 Coeffs. :dd
{Must define dihedral_style before Dihedral Coeffs} :dt
Must use a dihedral_style command before reading a data file that
defines Dihedral Coeffs. :dd
{Must define dihedral_style before EndBondTorsion Coeffs} :dt
Must use a dihedral_style command before reading a data file that
defines EndBondTorsion Coeffs. :dd
{Must define dihedral_style before MiddleBondTorsion Coeffs} :dt
Must use a dihedral_style command before reading a data file that
defines MiddleBondTorsion Coeffs. :dd
{Must define improper_style before AngleAngle Coeffs} :dt
Must use an improper_style command before reading a data file that
defines AngleAngle Coeffs. :dd
{Must define improper_style before Improper Coeffs} :dt
Must use an improper_style command before reading a data file that
defines Improper Coeffs. :dd
{Must define pair_style before Pair Coeffs} :dt
Must use a pair_style command before reading a data file that defines
Pair Coeffs. :dd
{Must have more than one processor partition to temper} :dt
Cannot use the temper command with only one processor partition. Use
the -partition command-line option. :dd
{Must read Atoms before Angles} :dt
The Atoms section of a data file must come before an Angles section. :dd
{Must read Atoms before Bonds} :dt
The Atoms section of a data file must come before a Bonds section. :dd
{Must read Atoms before Dihedrals} :dt
The Atoms section of a data file must come before a Dihedrals section. :dd
{Must read Atoms before Impropers} :dt
The Atoms section of a data file must come before an Impropers
section. :dd
{Must read Atoms before Velocities} :dt
The Atoms section of a data file must come before a Velocities
section. :dd
{Must set both respa inner and outer} :dt
Cannot use just the inner or outer option with respa without using the
other. :dd
{Must specify a region in fix deposit} :dt
The region keyword must be specified with this fix. :dd
{Must specify a region in fix pour} :dt
The region keyword must be specified with this fix. :dd
{Must use -in switch with multiple partitions} :dt
A multi-partition simulation cannot read the input script from stdin.
The -in command-line option must be used to specify a file. :dd
{Must use a block or cylinder region with fix pour} :dt
Self-explanatory. :dd
{Must use a block region with fix pour for 2d simulations} :dt
Self-explanatory. :dd
{Must use a bond style with TIP4P potential} :dt
TIP4P potentials assume bond lengths in water are constrained
by a fix shake command. :dd
{Must use a molecular atom style with fix poems molecule} :dt
Self-explanatory. :dd
{Must use a molecular atom style with fix rigid molecule} :dt
Self-explanatory. :dd
{Must use a z-axis cylinder with fix pour} :dt
The axis of the cylinder region used with the fix insert command must
be oriented along the z dimension. :dd
{Must use an angle style with TIP4P potential} :dt
TIP4P potentials assume angles in water are constrained by a fix shake
command. :dd
{Must use charged atom style with fix efield} :dt
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. :dd
{Must use fix gravity with fix pour} :dt
Insertion of granular particles must be done under the influence of
gravity. :dd
{Must use molecular atom style with neigh_modify exclude molecule} :dt
The atom style must define a molecule ID to use the exclude
option. :dd
{Must use region with side = in with fix deposit} :dt
Self-explanatory :dd
{Must use region with side = in with fix pour} :dt
Self-explanatory. :dd
{Must use special bonds = 1,1,1 with bond style quartic} :dt
The settings for the special_bonds command must be set as indicated
when using bond style quartic. :dd
{Needed topology not in data file} :dt
The header of the data file indicated that bonds or angles or
dihedrals or impropers would be included, but they were not present. :dd
{Neighbor delay must be 0 or multiple of every setting} :dt
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. :dd
{Neighbor list overflow, boost neigh_modify one or page} :dt
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. :dd
{Neighbor multi not yet enabled for granular} :dt
Self-explanatory. :dd
{Neighbor multi not yet enabled for rRESPA} :dt
Self-explanatory. :dd
{Neighbor page size must be >= 10x the one atom setting} :dt
This is required to prevent wasting too much memory. :dd
{Newton bond change after simulation box is defined} :dt
The newton command cannot be used to change the newton bond value
after a read_data, read_restart, or create_box command. :dd
{No angles allowed with this atom style} :dt
Self-explanatory. Check data file. :dd
{No atoms in data file} :dt
The header of the data file indicated that atoms would be included,
but they were not present. :dd
{No basis atoms in lattice} :dt
Basis atoms must be defined for lattice style user. :dd
{No bonds allowed with this atom style} :dt
Self-explanatory. Check data file. :dd
{No dihedrals allowed with this atom style} :dt
Self-explanatory. Check data file. :dd
{No dump custom arguments specified} :dt
The dump custom command requires that atom quantities be specified to
output to dump file. :dd
{No impropers allowed with this atom style} :dt
Self-explanatory. Check data file. :dd
{No matching element in EAM potential file} :dt
The EAM potential file does not contain elements that match the
requested elements. :dd
{No rigid bodies defined} :dt
The fix specification did not end up defining any rigid bodies. :dd
{Non integer # of swaps in temper command} :dt
Swap frequency in temper command must evenly divide the total # of
timesteps. :dd
{One or more atoms belong to multiple rigid bodies} :dt
Two or more rigid bodies defined by the fix rigid command cannot
contain the same atom. :dd
{One or zero atoms in rigid body} :dt
Any rigid body defined by the fix rigid command must contain 2 or more
atoms. :dd
{Out of range atoms - cannot compute PPPM} :dt
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. :dd
{POEMS fix must come before NPT/NPH fix} :dt
NPT/NPH fix must be defined in input script after all poems fixes,
else the fix contribution to the pressure virial is incorrect. :dd
{PPPM grid is too large} :dt
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. :dd
{PPPM order cannot be greater than %d} :dt
Self-explanatory. :dd
{PPPM stencil extends too far, reduce PPPM order} :dt
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. :dd
{Pair coeff for hybrid has invalid style} :dt
Style in pair coeff must have been listed in pair_style command. :dd
{Pair cutoff < Respa interior cutoff} :dt
One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs. :dd
{Pair distance < table inner cutoff} :dt
Two atoms are closer together than the pairwise table allows. :dd
{Pair distance > table outer cutoff} :dt
Two atoms are further apart than the pairwise table allows. :dd
{Pair gayberne epsilon a,b,c coeffs are not all set} :dt
Each atom type involved in pair_style gayberne must
have these 3 coefficients set at least once. :dd
{Pair gayberne requires atom attributes quat, torque} :dt
The atom style defined does not have these attributes. :dd
{Pair granular requires atom attributes radius, omega, torque} :dt
The atom style defined does not have these attributes. :dd
{Pair hybrid sub-style is not used} :dt
No pair_coeff command used a sub-style specified in the pair_style
command. :dd
{Pair inner cutoff < Respa interior cutoff} :dt
One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs. :dd
{Pair inner cutoff >= Pair outer cutoff} :dt
The specified cutoffs for the pair style are inconsistent. :dd
{Pair lubricate only available for 3d} :dt
Self-explanatory. :dd
{Pair lubricate requires atom attributes torque, shape} :dt
Use a different atom style. :dd
{Pair lubricate requires mono-disperse particles} :dt
This is a current restriction of this pair style. :dd
{Pair lubricate requires spherical particles} :dt
This is a current restriction of this pair style. :dd
{Pair resquared epsilon a,b,c coeffs are not all set} :dt
Self-explanatory. :dd
{Pair resquared epsilon and sigma coeffs are not all set} :dt
Self-explanatory. :dd
{Pair resquared requires atom attributes quat, torque} :dt
Use a different atom style. :dd
{Pair style AIREBO requires atom IDs} :dt
Self-explanatory. :dd
{Pair style AIREBO requires newton pair on} :dt
Self-explanatory. :dd
{Pair style MEAM requires newton pair on} :dt
See the newton command. This is a restriction to use the MEAM
potential. :dd
{Pair style Stillinger-Weber requires atom IDs} :dt
This is a requirement to use the SW potential. :dd
{Pair style Stillinger-Weber requires newton pair on} :dt
See the newton command. This is a restriction to use the SW
potential. :dd
{Pair style Tersoff requires atom IDs} :dt
This is a requirement to use the Tersoff potential. :dd
{Pair style Tersoff requires newton pair on} :dt
See the newton command. This is a restriction to use the Tersoff
potential. :dd
{Pair style buck/coul/cut requires atom attribute q} :dt
The atom style defined does not have this attribute. :dd
{Pair style buck/coul/long requires atom attribute q} :dt
The atom style defined does not have these attributes. :dd
{Pair style coul/cut requires atom attribute q} :dt
The atom style defined does not have these attributes. :dd
{Pair style does not support bond_style quartic} :dt
The pair style does not have a single() function, so it can
not be invoked by bond_style quartic. :dd
{Pair style does not support pair_write} :dt
The pair style does not have a single() function, so it can
not be invoked by the pair_write command. :dd
{Pair style does not support rRESPA inner/middle/outer} :dt
You are attempting to use rRESPA options with a pair style that
does not support them. :dd
{Pair style dpd requires atom style dpd} :dt
Must use atom_style dpd or atom_style hybrid with dpd as a sub-style
in order to use this pair style. :dd
{Pair style granular with history requires atoms have IDs} :dt
Atoms in the simulation do not have IDs, so history effects
cannot be tracked by the granular pair potential. :dd
{Pair style hybrid cannot have hybrid as an argument} :dt
Self-explanatory. :dd
{Pair style hybrid cannot have none as an argument} :dt
Self-explanatory. :dd
{Pair style hybrid cannot use same pair style twice} :dt
The sub-style arguments of pair_style hybrid cannot be duplicated.
Check the input script. :dd
{Pair style is incompatible with KSpace style} :dt
If a pair style with a long-range Coulombic component is selected,
then a kspace style must also be used. :dd
{Pair style lj/charmm/coul/charmm requires atom attribute q} :dt
The atom style defined does not have these attributes. :dd
{Pair style lj/charmm/coul/long requires atom attribute q} :dt
The atom style defined does not have these attributes. :dd
{Pair style lj/class2/coul/cut requires atom attribute q} :dt
The atom style defined does not have this attribute. :dd
{Pair style lj/class2/coul/long requires atom attribute q} :dt
The atom style defined does not have this attribute. :dd
{Pair style lj/cut/coul/cut requires atom attribute q} :dt
The atom style defined does not have this attribute. :dd
{Pair style lj/cut/coul/long requires atom attribute q} :dt
The atom style defined does not have this attribute. :dd
{Pair style lj/cut/coul/long/tip4p requires atom IDs} :dt
There are no atom IDs defined in the system and the TIP4P potential
requires them to find O,H atoms with a water molecule. :dd
{Pair style lj/cut/coul/long/tip4p requires atom attribute q} :dt
The atom style defined does not have these attributes. :dd
{Pair style lj/cut/coul/long/tip4p requires newton pair on} :dt
This is because the computation of constraint forces within a water
molecule adds forces to atoms owned by other processors. :dd
{Pair table cutoffs must all be equal to use with KSpace} :dt
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. :dd
{Pair table parameters did not set N} :dt
List of pair table parameters must include N setting. :dd
{Pair_coeff command before pair_style is defined} :dt
Self-explanatory. :dd
{Pair_coeff command before simulation box is defined} :dt
The pair_coeff command cannot be used before a read_data,
read_restart, or create_box command. :dd
{Pair_modify command before pair_style is defined} :dt
Self-explanatory. :dd
{Pair_write command before pair_style is defined} :dt
Self-explanatory. :dd
{Per-atom compute in equal-style variable formula} :dt
Equal-style variables cannot use per-atom quantities. :dd
{Per-atom fix in equal-style variable formula} :dt
Equal-style variables cannot use per-atom quantities. :dd
{Potential file has duplicate entry} :dt
The potential file for a SW or Tersoff potential has more than
one entry for the same 3 ordered elements. :dd
{Potential file is missing an entry} :dt
The potential file for a SW or Tersoff potential does not have a
needed entry. :dd
{Potential with shear history requires newton pair off} :dt
Granular potentials that include shear history effects can only be run
with a newton setting where pairwise newton is "off". :dd
{Power by 0 in variable formula} :dt
Self-explanatory. :dd
{Press ID for fix nph does not exist} :dt
The compute ID needed to compute pressure for the fix does not
exist. :dd
{Press ID for fix npt does not exist} :dt
The compute ID needed to compute pressure for the fix does not
exist. :dd
{Press ID for thermo does not exist} :dt
The compute ID needed to compute pressure for thermodynamics does not
exist. :dd
{Proc grid in z != 1 for 2d simulation} :dt
There cannot be more than 1 processor in the z dimension of a 2d
simulation. :dd
{Processor partitions are inconsistent} :dt
The total number of processors in all partitions must match the number
of processors LAMMPS is running on. :dd
{Processors command after simulation box is defined} :dt
The processors command cannot be used after a read_data, read_restart,
or create_box command. :dd
{Quaternion creation numeric error} :dt
A numeric error occurred in the creation of a rigid body by the fix
rigid command. :dd
{R0 < 0 for fix spring command} :dt
Equilibrium spring length is invalid. :dd
{Region intersect region ID does not exist} :dt
Self-explanatory. :dd
{Region union region ID does not exist} :dt
One or more of the region IDs specified by the region union command
does not exist. :dd
{Replacing a fix, but new style != old style} :dt
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. :dd
{Replicate command before simulation box is defined} :dt
The replicate command cannot be used before a read_data, read_restart,
or create_box command. :dd
{Replicate did not assign all atoms correctly} :dt
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. :dd
{Respa inner cutoffs are invalid} :dt
The first cutoff must be <= the second cutoff. :dd
{Respa levels must be >= 1} :dt
Self-explanatory. :dd
{Respa middle cutoffs are invalid} :dt
The first cutoff must be <= the second cutoff. :dd
{Reuse of compute ID} :dt
A compute ID cannot be used twice. :dd
{Reuse of dump ID} :dt
A dump ID cannot be used twice. :dd
{Reuse of region ID} :dt
A region ID cannot be used twice. :dd
{Rigid body has degenerate moment of inertia} :dt
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. :dd
{Rigid fix must come before NPT/NPH fix} :dt
NPT/NPH fix must be defined in input script after all rigid fixes,
else the rigid fix contribution to the pressure virial is
incorrect. :dd
{Run command before simulation box is defined} :dt
The run command cannot be used before a read_data, read_restart, or
create_box command. :dd
{Run command start value is after start of run} :dt
Self-explanatory. :dd
{Run command stop value is before end of run} :dt
Self-explanatory. :dd
{Run command upto value is before current timestep} :dt
Self-explanatory. :dd
{Run_style command before simulation box is defined} :dt
The run_style command cannot be used before a read_data,
read_restart, or create_box command. :dd
{Set command before simulation box is defined} :dt
The set command cannot be used before a read_data, read_restart,
or create_box command. :dd
{Set command with no atoms existing} :dt
No atoms are yet defined so the set command cannot be used. :dd
{Set region ID does not exist} :dt
Region ID specified in set command does not exist. :dd
{Shake angles have different bond types} :dt
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. :dd
{Shake atoms %d %d %d %d missing on proc %d at step %d} :dt
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. :dd
{Shake atoms %d %d %d missing on proc %d at step %d} :dt
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. :dd
{Shake atoms %d %d missing on proc %d at step %d} :dt
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. :dd
{Shake cluster of more than 4 atoms} :dt
A single cluster specified by the fix shake command can have no more
than 4 atoms. :dd
{Shake clusters are connected} :dt
A single cluster specified by the fix shake command must have a single
central atom with up to 3 other atoms bonded to it. :dd
{Shake determinant = 0.0} :dt
The determinant of the matrix being solved for a single cluster
specified by the fix shake command is numerically invalid. :dd
{Shake fix must come before NPT/NPH fix} :dt
NPT fix must be defined in input script after SHAKE fix, else the
SHAKE fix contribution to the pressure virial is incorrect. :dd
{Shape command before simulation box is defined} :dt
Self-explanatory. :dd
{Sqrt of negative in variable formula} :dt
Self-explanatory. :dd
{Substitution for illegal variable} :dt
Input script line contained a variable that could not be substituted
for. :dd
{TIP4P hydrogen has incorrect atom type} :dt
The TIP4P pairwise computation found an H atom whose type does not
agree with the specified H type. :dd
{TIP4P hydrogen is missing} :dt
The TIP4P pairwise computation failed to find the correct H atom
within a water molecule. :dd
{TMD target file did not list all group atoms} :dt
The target file for the fix tmd command did not list all atoms in the
fix group. :dd
{Target T for fix npt cannot be 0.0} :dt
Self-explanatory. :dd
{Target T for fix nvt cannot be 0.0} :dt
Self-explanatory. :dd
{Temp ID for fix nph does not exist} :dt
The compute ID needed to compute temperature for the fix does not
exist. :dd
{Temp ID for fix npt does not exist} :dt
The compute ID needed to compute temperature for the fix does not
exist. :dd
{Temp ID for fix nvt does not exist} :dt
The compute ID needed to compute temperature for the fix does not
exist. :dd
{Temp ID for fix temp/rescale does not exist} :dt
The compute ID needed to compute temperature for the fix does not
exist. :dd
{Temper command before simulation box is defined} :dt
The temper command cannot be used before a read_data, read_restart, or
create_box command. :dd
{Temperature region ID does not exist} :dt
The region ID specified in the temperature command does not exist. :dd
{Tempering could not find thermo_pe compute} :dt
This compute is created by the thermo command. It must have been
explicitly deleted by a uncompute command. :dd
{Tempering fix ID is not defined} :dt
The fix ID specified by the temper command does not exist. :dd
{Tempering fix is not valid} :dt
The fix specified by the temper command is not one that controls
temperature (nvt or langevin). :dd
{Thermo and fix not computed at compatible times} :dt
Fixes generate values on specific timesteps. The thermo output
does not match these timesteps. :dd
{Thermo compute ID does not compute scalar info} :dt
The specified compute ID does not compute a scalar quantity
as requested. :dd
{Thermo compute ID does not compute vector info} :dt
The specified compute ID does not compute a vector quantity as
requested. :dd
{Thermo compute ID vector is not large enough} :dt
The specified compute ID does not compute a large enough vector
quantity for the requested index. :dd
{Thermo custom variable is not equal-style variable} :dt
Only equal-style variables can be output with thermodynamics, not
atom-style variables. :dd
{Thermo fix ID does not compute scalar info} :dt
Only fixes that compute global values can be output with
thermodynamics. :dd
{Thermo fix ID does not compute vector info} :dt
Only fixes that compute global values can be output with
thermodynamics. :dd
{Thermo fix ID vector is not large enough} :dt
Index into vector is out of bounds. :dd
{Thermo keyword in variable formula before initial run} :dt
Calculating a thermo keyword before the first run is not allowed
because various quantities may not yet be initialized. :dd
{Thermo style does not use drot} :dt
Cannot use thermo_modify to set this parameter since the thermo_style
is not computing this quantity. :dd
{Thermo style does not use grot} :dt
Cannot use thermo_modify to set this parameter since the thermo_style
is not computing this quantity. :dd
{Thermo style does not use press} :dt
Cannot use thermo_modify to set this parameter since the thermo_style
is not computing this quantity. :dd
{Thermo style does not use temp} :dt
Cannot use thermo_modify to set this parameter since the thermo_style
is not computing this quantity. :dd
{Thermo_modify press ID does not compute pressure} :dt
The specified compute ID does not compute pressure. :dd
{Thermo_modify temp ID does not compute temperature} :dt
The specified compute ID does not compute temperature. :dd
{Thermo_style command before simulation box is defined} :dt
The thermo_style command cannot be used before a read_data,
read_restart, or create_box command. :dd
{Timestep must be >= 0} :dt
Specified timestep size is invalid. :dd
{Too big a problem to replicate with molecular atom style} :dt
Molecular problems cannot become bigger than 2^31 atoms (or bonds,
etc) when replicated, else the atom IDs and other quantities cannot be
stored in 32 bit quantities. :dd
{Too few bits for lookup table} :dt
Table size specified via pair_modify command does not work with your
machine's floating point representation. :dd
{Too many exponent bits for lookup table} :dt
Table size specified via pair_modify command does not work with your
machine's floating point representation. :dd
{Too many groups} :dt
The maximum number of atom groups (including the "all" group) is
given by MAX_GROUP in group.cpp and is 32. :dd
{Too many mantissa bits for lookup table} :dt
Table size specified via pair_modify command does not work with your
machine's floating point representation. :dd
{Too many masses for fix shake} :dt
The fix shake command cannot list more masses than there are atom
types. :dd
{Too many total bits for bitmapped lookup table} :dt
Table size specified via pair_modify command is too large. Note that
a value of N generates a 2^N size table. :dd
{Too many touching neighbors - boost MAXTOUCH} :dt
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. :dd
{Tree structure in joint connections} :dt
Fix poems cannot (yet) work with coupled bodies whose joints connect
the bodies in a tree structure. :dd
{Triclinic box must be periodic in skewed dimensions} :dt
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. :dd
{Triclinic box skew is too large} :dt
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. :dd
{Two groups cannot be the same in fix spring couple} :dt
Self-explanatory. :dd
{Unbalanced quotes in input line} :dt
No matching end double quote was found following a leading double
quote. :dd
{Unexpected end of data file} :dt
LAMMPS hit the end of the data file while attempting to read a
section. Something is wrong with the format of the data file. :dd
{Units command after simulation box is defined} :dt
The units command cannot be used after a read_data, read_restart, or
create_box command. :dd
{Universe/uloop variable count < # of partitions} :dt
A universe or uloop style variable must specify a number of values >= to the
number of processor partitions. :dd
{Unknown command: %s} :dt
The command is not known to LAMMPS. Check the input script. :dd
{Unknown identifier in data file: %s} :dt
A section of the data file cannot be read by LAMMPS. :dd
{Unknown section in data file: %s} :dt
The keyword for a section of the data file is not recognized by
LAMMPS. :dd
{Unknown table style in pair_style command} :dt
Style of table is invalid for use with pair_style table command. :dd
{Unrecognized lattice type in MEAM file 1} :dt
The lattice type in an entry of the MEAM library file is not
valid. :dd
{Unrecognized lattice type in MEAM file 2} :dt
The lattice type in an entry of the MEAM parameter file is not
valid. :dd
{Use of compute temp/ramp with undefined lattice} :dt
Must use lattice command with compute temp/ramp command if units
option is set to lattice. :dd
{Use of displace_atoms with undefined lattice} :dt
Must use lattice command with displace_atoms command if units option
is set to lattice. :dd
{Use of displace_box with undefined lattice} :dt
Must use lattice command with displace_box command if units option is
set to lattice. :dd
{Use of fix ave/spatial with undefined lattice} :dt
A lattice must be defined to use fix ave/spatial with units = lattice. :dd
{Use of fix deform with undefined lattice} :dt
A lattice must be defined to use fix deform with units = lattice. :dd
{Use of fix deposit with undefined lattice} :dt
Must use lattice command with compute fix deposit command if units
option is set to lattice. :dd
{Use of fix dt/reset with undefined lattice} :dt
Must use lattice command with fix dt/reset command if units option is
set to lattice. :dd
{Use of fix indent with undefined lattice} :dt
The lattice command must be used to define a lattice before using the
fix indent command. :dd
{Use of fix recenter with undefined lattice} :dt
Must use lattice command with fix recenter command if units option is
set to lattice. :dd
{Use of region with undefined lattice} :dt
If scale = lattice (the default) for the region command, then a
lattice must first be defined via the lattice command. :dd
{Use of velocity with undefined lattice} :dt
If scale = lattice (the default) for the velocity set or velocity ramp
command, then a lattice must first be defined via the lattice command. :dd
{Using fix nvt/sllod with inconsistent fix deform remap option} :dt
Fix nvt/sllod requires that deforming atoms have a velocity profile
provided by "remap v" as a fix deform option. :dd
{Using fix nvt/sllod with no fix deform defined} :dt
Self-explanatory. :dd
{Variable name for compute sum does not exist} :dt
Self-explanatory. :dd
{Variable name for fix ave/atom does not exist} :dt
Self-explanatory. :dd
{Variable name for fix ave/spatial does not exist} :dt
Self-explanatory. :dd
{Variable name for fix ave/time does not exist} :dt
Self-explanatory. :dd
{Variable name must be alphanumeric or underscore characters} :dt
Self-explanatory. :dd
{Variable uses compute via thermo keyword that thermo does not} :dt
A thermo keyword used in the variable requires a particular compute be
invoked. However, the thermodynamic output does not use this compute,
so it has not been initialized. Include the keyword in thermodynamic
output. :dd
{Velocity command before simulation box is defined} :dt
The velocity command cannot be used before a read_data, read_restart,
or create_box command. :dd
{Velocity command with no atoms existing} :dt
A velocity command has been used, but no atoms yet exist. :dd
{Velocity ramp in z for a 2d problem} :dt
Self-explanatory. :dd
{Velocity temp ID does not compute temperature} :dt
The compute ID given to the velocity command must compute
temperature. :dd
{World variable count doesn't match # of partitions} :dt
A world-style variable must specify a number of values equal to the
number of processor partitions. :dd
{Write_restart command before simulation box is defined} :dt
The write_restart command cannot be used before a read_data,
read_restart, or create_box command. :dd
{Zero-length lattice orient vector} :dt
Self-explanatory. :dd
:dle
Warnings: :h4,link(warn)
:dlb
{Dump dcd/xtc timestamp may be wrong with fix dt/reset} :dt
If the fix changes the timestep, the dump dcd file will not
reflect the change. :dd
{FENE bond too long: %d %d %d %g} :dt
A FENE bond has stretched dangerously far. It's interaction strength
will be truncated to attempt to prevent the bond from blowing up. :dd
{FENE bond too long: %d %g} :dt
A FENE bond has stretched dangerously far. It's interaction strength
will be truncated to attempt to prevent the bond from blowing up. :dd
{Fix recenter should come after all other integration fixes} :dt
Other fixes may change the position of the center-of-mass, so
fix recenter should come last. :dd
{Fix wall/reflect should come after all other integration fixes} :dt
This is because other integration fixes may alter the coordinates
of an atom, so you want to reflect it back into the box only after
the other fixes have made their adjustments. :dd
{Group for fix_modify temp != fix group} :dt
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. :dd
{Less insertions than requested} :dt
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. :dd
{Lost atoms: original %.15g current %.15g} :dt
A thermodynamic computation has detected lost atoms. :dd
{Mismatch between velocity and compute groups} :dt
The temperature computation used by the velocity command will not be
on the same group of atoms that velocities are being set for. :dd
{More than one compute centro/atom} :dt
It is not efficient to use compute centro/atom more than once. :dd
{More than one compute coord/atom} :dt
It is not efficient to use compute coord/atom more than once. :dd
{More than one compute ke/atom} :dt
It is not efficient to use compute ke/atom more than once. :dd
{More than one fix msd} :dt
It is not efficient to use fix msd more than once. :dd
{More than one fix poems} :dt
It is not efficient to use fix poems more than once. :dd
{More than one fix rigid} :dt
It is not efficient to use fix rigid more than once. :dd
{No fixes defined, atoms won't move} :dt
If you are not using a fix like nve, nvt, npt then atom velocities and
coordinates will not be updated during timestepping. :dd
{No joints between rigid bodies, use fix rigid instead} :dt
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. :dd
{One or more respa levels compute no forces} :dt
This is computationally inefficient. :dd
{Particle deposition was unsuccessful} :dt
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. :dd
{Replacing a fix, but new group != old group} :dt
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. :dd
{Replicating in a non-periodic dimension} :dt
The parameters for a replicate command will cause a non-periodic
dimension to be replicated; this may cause unwanted behavior. :dd
{Resetting angle_style to restart file value} :dt
The angle style defined in the LAMMPS input script does not match that
of the restart file. :dd
{Resetting bond_style to restart file value} :dt
The bond style defined in the LAMMPS input script does not match that
of the restart file. :dd
{Resetting boundary settings to restart file values} :dt
The boundary settings defined in the LAMMPS input script do not match
that of the restart file. :dd
{Resetting dihedral_style to restart file value} :dt
The dihedral style defined in the LAMMPS input script does not match
that of the restart file. :dd
{Resetting dimension to restart file value} :dt
The dimension value defined in the LAMMPS input script does not match
that of the restart file. :dd
{Resetting improper_style to restart file value} :dt
The improper style defined in the LAMMPS input script does not match
that of the restart file. :dd
{Resetting newton bond to restart file value} :dt
The value of the newton setting for bonds defined in the LAMMPS input
script does not match that of the restart file. :dd
{Resetting pair_style to restart file value} :dt
The pair style defined in the LAMMPS input script does not match that
of the restart file. :dd
{Resetting reneighboring criteria during minimization} :dt
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. :dd
{Resetting unit_style to restart file value} :dt
The unit style defined in the LAMMPS input script does not match that
of the restart file. :dd
{Restart file used different # of processors} :dt
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. :dd
{Restart file used different 3d processor grid} :dt
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. :dd
{Restart file used different newton pair setting} :dt
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. :dd
{Restart file version does not match LAMMPS version} :dt
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. :dd
{Shake determinant < 0.0} :dt
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. :dd
{Slab parameter < 2.0 may cause unphysical behavior} :dt
The kspace_modify slab parameter should be larger to insure periodic
grids padded with empty space do not overlap. :dd
{System is not charge neutral, net charge = %g} :dt
The total charge on all atoms on the system is not 0.0, which
is not valid for Ewald or PPPM. :dd
{Table inner cutoff >= outer cutoff} :dt
You specified an inner cutoff for a Coulombic table that is longer
than the global cutoff. Probably not what you wanted. :dd
{Temperature for NPH is not for group all} :dt
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. :dd
{Temperature for NPT is not for group all} :dt
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. :dd
{Temperature for thermo pressure is not for group all} :dt
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. :dd
{Using compute temp/deform with inconsistent fix deform remap option} :dt
Fix nvt/sllod assumes deforming atoms have a velocity profile provided
by "remap v" or "remap none" as a fix deform option. :dd
{Using compute temp/deform with no fix deform defined} :dt
Self-explanatory. :dd
{Using pair tail corrections with nonperiodic system} :dt
This is probably a bogus thing to do, since tail corrections are
computed by integrating the density of a periodic system out to
infinity. :dd
:dle
diff --git a/doc/Section_history.txt b/doc/Section_history.txt
index 9223e2dbf..461ce6700 100644
--- a/doc/Section_history.txt
+++ b/doc/Section_history.txt
@@ -1,123 +1,122 @@
"Previous Section"_Section_errors.html - "LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc - "Next Section"_Manual.html :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
10. Future and history :h3
This section lists features we are planning to add to LAMMPS, features
of previous versions of LAMMPS, and features of other parallel
molecular dynamics codes I've distributed.
10.1 "Coming attractions"_#10_1
10.2 "Past versions"_#10_2 :all(b)
:line
10.1 Coming attractions :h4,link(10_1)
The current version of LAMMPS incorporates nearly all the features
from previous parallel MD codes developed at Sandia. These include
earlier versions of LAMMPS itself, Warp and ParaDyn for metals, and
GranFlow for granular materials.
These are new features we'd like to eventually add to LAMMPS. Some
are being worked on; some haven't been implemented because of lack of
time or interest; others are just a lot of work!
-more complete per-atom energy and stress computations
Monte Carlo bond-swapping for polymers (was in Fortran LAMMPS)
torsional shear boundary conditions and temperature calculation
NPT with changing box shape (Parinello-Rahman)
bond creation potentials
long-range point dipole solver
charge equilibration
ReaxFF force field from Bill Goddard's group :ul
:line
10.2 Past versions :h4,link(10_2)
LAMMPS development began in the mid 1990s under a cooperative research
& development agreement (CRADA) between two DOE labs (Sandia and LLNL)
and 3 companies (Cray, Bristol Myers Squibb, and Dupont). Soon after
the CRADA ended, a final F77 version of the code, LAMMPS 99, was
released. As development of LAMMPS continued at Sandia, the memory
management in the code was converted to F90; a final F90 version was
released as LAMMPS 2001.
The current LAMMPS is a rewrite in C++ and was first publicly released
in 2004. It includes many new features, including features from other
parallel molecular dynamics codes written at Sandia, namely ParaDyn,
Warp, and GranFlow. ParaDyn is a parallel implementation of the
popular serial DYNAMO code developed by Stephen Foiles and Murray Daw
for their embedded atom method (EAM) metal potentials. ParaDyn uses
atom- and force-decomposition algorithms to run in parallel. Warp is
also a parallel implementation of the EAM potentials designed for
large problems, with boundary conditions specific to shearing solids
in varying geometries. GranFlow is a granular materials code with
potentials and boundary conditions peculiar to granular systems. All
of these codes (except ParaDyn) use spatial-decomposition techniques
for their parallelism.
These older codes are available for download from the "LAMMPS WWW
site"_lws, except for Warp & GranFlow which were primarily used
internally. A brief listing of their features is given here.
LAMMPS 2001
F90 + MPI
dynamic memory
spatial-decomposition parallelism
NVE, NVT, NPT, NPH, rRESPA integrators
LJ and Coulombic pairwise force fields
all-atom, united-atom, bead-spring polymer force fields
CHARMM-compatible force fields
class 2 force fields
3d/2d Ewald & PPPM
various force and temperature constraints
SHAKE
Hessian-free truncated-Newton minimizer
user-defined diagnostics :ul
LAMMPS 99
F77 + MPI
static memory allocation
spatial-decomposition parallelism
most of the LAMMPS 2001 features with a few exceptions
no 2d Ewald & PPPM
molecular force fields are missing a few CHARMM terms
no SHAKE :ul
Warp
F90 + MPI
spatial-decomposition parallelism
embedded atom method (EAM) metal potentials + LJ
lattice and grain-boundary atom creation
NVE, NVT integrators
boundary conditions for applying shear stresses
temperature controls for actively sheared systems
per-atom energy and centro-symmetry computation and output :ul
ParaDyn
F77 + MPI
atom- and force-decomposition parallelism
embedded atom method (EAM) metal potentials
lattice atom creation
NVE, NVT, NPT integrators
all serial DYNAMO features for controls and constraints :ul
GranFlow
F90 + MPI
spatial-decomposition parallelism
frictional granular potentials
NVE integrator
boundary conditions for granular flow and packing and walls
particle insertion :ul
diff --git a/doc/Section_intro.txt b/doc/Section_intro.txt
index 017868032..9f8cea01a 100644
--- a/doc/Section_intro.txt
+++ b/doc/Section_intro.txt
@@ -1,514 +1,514 @@
"Previous Section"_Manual.html - "LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc - "Next Section"_Section_start.html :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
1. Introduction :h3
These sections provide an overview of what LAMMPS can and can't do,
describe what it means for LAMMPS to be an open-source code, and
acknowledge the funding and people who have contributed to LAMMPS over
the years.
1.1 "What is LAMMPS"_#1_1
1.2 "LAMMPS features"_#1_2
1.3 "LAMMPS non-features"_#1_3
1.4 "Open source distribution"_#1_4
1.5 "Acknowledgments and citations"_#1_5 :all(b)
:line
1.1 What is LAMMPS :link(1_1),h4
LAMMPS is a classical molecular dynamics code that models an ensemble
of particles in a liquid, solid, or gaseous state. It can model
atomic, polymeric, biological, metallic, granular, and coarse-grained
systems using a variety of force fields and boundary conditions.
For examples of LAMMPS simulations, see the Publications page of the
"LAMMPS WWW Site"_lws.
LAMMPS runs efficiently on single-processor desktop or laptop
machines, but is designed for parallel computers. It will run on any
parallel machine that compiles C++ and supports the "MPI"_mpi
message-passing library. This includes distributed- or shared-memory
parallel machines and Beowulf-style clusters.
:link(mpi,http://www-unix.mcs.anl.gov/mpi)
LAMMPS can model systems with only a few particles up to millions or
billions. See "this section"_Section_perf.html for information on LAMMPS
performance and scalability, or the Benchmarks section of the "LAMMPS
WWW Site"_lws.
LAMMPS is a freely-available open-source code, distributed under the
terms of the "GNU Public License"_gnu, which means you can use or
modify the code however you wish. See "this section"_#1_4 for a brief
discussion of the open-source philosophy.
:link(gnu,http://www.gnu.org/copyleft/gpl.html)
LAMMPS is designed to be easy to modify or extend with new
capabilities, such as new force fields, atom types, boundary
conditions, or diagnostics. See "this section"_Section_modify.html for
more details.
The current version of LAMMPS is written in C++. Earlier versions
were written in F77 and F90. See "this section"_Section_history.html
for more information on different versions. All versions can be
downloaded from the "LAMMPS WWW Site"_lws.
LAMMPS was originally developed under a US Department of Energy CRADA
(Cooperative Research and Development Agreement) between two DOE labs
and 3 companies. It is distributed by "Sandia National Labs"_snl.
See "this section"_#1_5 for more information on LAMMPS funding and
individuals who have contributed to LAMMPS.
:link(snl,http://www.sandia.gov)
In the most general sense, LAMMPS integrates Newton's equations of
motion for collections of atoms, molecules, or macroscopic particles
that interact via short- or long-range forces with a variety of
initial and/or boundary conditions. For computational efficiency
LAMMPS uses neighbor lists to keep track of nearby particles. The
lists are optimized for systems with particles that are repulsive at
short distances, so that the local density of particles never becomes
too large. On parallel machines, LAMMPS uses spatial-decomposition
techniques to partition the simulation domain into small 3d
sub-domains, one of which is assigned to each processor. Processors
communicate and store "ghost" atom information for atoms that border
their sub-domain. LAMMPS is most efficient (in a parallel sense) for
systems whose particles fill a 3d rectangular box with roughly uniform
density. Papers with technical details of the algorithms used in
LAMMPS are listed in "this section"_#1_5.
:line
1.2 LAMMPS features :link(1_2),h4
This section highlights LAMMPS features, with pointers to specific
commands which give more details. If LAMMPS doesn't have your
favorite interatomic potential, boundary condition, or atom type, see
"this section"_Section_modify.html, which describes how you can add it to
LAMMPS.
Kinds of systems LAMMPS can simulate: :h4
("atom style"_atom_style.html command)
atomic (e.g. box of Lennard-Jonesium)
bead-spring polymers
united-atom polymers or organic molecules
all-atom polymers, organic molecules, proteins, DNA
metals
granular materials
coarse-grained mesoscale models
ellipsoidal particles
point dipolar particles
hybrid systems :ul
Force fields: :h4
("pair style"_pair_style.html, "bond style"_bond_style.html,
"angle style"_angle_style.html, "dihedral style"_dihedral_style.html,
"improper style"_improper_style.html, "kspace style"_kspace_style.html
commands)
pairwise potentials: Lennard-Jones, Buckingham, Morse, \
Yukawa, soft, class 2 (COMPASS), tabulated
charged pairwise potentials: Coulombic, point-dipole
manybody potentials: EAM, Finnis/Sinclair EAM, modified EAM (MEAM), \
Stillinger-Weber, Tersoff, AI-REBO
- coarse-grain potentials: granular, DPD, GayBerne, colloidal
+ coarse-grain potentials: granular, DPD, GayBerne, REsquared, colloidal
bond potentials: harmonic, FENE, Morse, nonlinear, class 2, \
quartic (breakable)
angle potentials: harmonic, CHARMM, cosine, cosine/squared, \
class 2 (COMPASS)
dihedral potentials: harmonic, CHARMM, multi-harmonic, helix, \
class 2 (COMPASS), OPLS
improper potentials: harmonic, cvff, class 2 (COMPASS)
hybrid potentials: multiple pair, bond, angle, dihedral, improper \
potentials can be used in one simlulation
overlayed potentials: superposition of multiple pair potentials
polymer potentials: all-atom, united-atom, bead-spring, breakable
water potentials: TIP3P, TIP4P, SPC
implicit solvent potentials: hydrodynamic lubrication, Debye
long-range Coulombics and dispersion: Ewald, \
PPPM (similar to particle-mesh Ewald), Ewald/N for long-range Lennard-Jones
CHARMM, AMBER, OPLS force-field compatibility :ul
Creation of atoms: :h4
("read_data"_read_data.html, "lattice"_lattice.html,
"create_atoms"_create_atoms.html, "delete_atoms"_delete_atoms.html,
"displace_atoms"_displace_atoms.html commands)
read in atom coords from files
create atoms on one or more lattices (e.g. grain boundaries)
delete geometric or logical groups of atoms (e.g. voids)
displace atoms :ul
Ensembles, constraints, and boundary conditions: :h4
("fix"_fix.html command)
2d or 3d systems
orthogonal or non-orthogonal (triclinic symmetry) simulation domains
constant NVE, NVT, NPT, NPH integrators
thermostatting options for groups and geometric regions of atoms
pressure control via Nose/Hoover barostatting in 1 to 3 dimensions
simulation box deformation (tensile and shear)
harmonic (umbrella) constraint forces
independent or coupled rigid body integration
SHAKE bond and angle constraints
walls of various kinds
targeted molecular dynamics (TMD) constraints
non-equilibrium molecular dynamics (NEMD)
variety of additional boundary conditions and constraints :ul
Integrators: :h4
("run"_run.html, "run_style"_run_style.html, "temper"_temper.html commands)
velocity-Verlet integrator
Brownian dynamics
energy minimization via conjugate gradient relaxation
rRESPA hierarchical timestepping
parallel tempering (replica exchange)
run multiple independent simulations simultaneously :ul
Output: :h4
("dump"_dump.html, "restart"_restart.html commands)
log file of thermodynanmic info
text dump files of atom coords, velocities, other per-atom quantities
binary restart files
per-atom quantities (energy, stress, centro-symmetry parameter, etc)
user-defined system-wide (log file) or per-atom (dump file) calculations
spatial and time averaging of per-atom quantities
time averaging of system-wide quantities
atom snapshots in native, XYZ, XTC, DCD formats :ul
Pre- and post-processing: :h4
Our group has also written and released a separate toolkit called
"Pizza.py"_pizza which provides tools for doing setup, analysis,
plotting, and visualization for LAMMPS simulations. Pizza.py is
written in "Python"_python and is available for download from "the
Pizza.py WWW site"_pizza.
:link(pizza,http://www.cs.sandia.gov/~sjplimp/pizza.html)
:link(python,http://www.python.org)
:line
1.3 LAMMPS non-features :link(1_3),h4
LAMMPS is designed to efficiently compute Newton's equations of motion
for a system of interacting particles. Many of the tools needed to
pre- and post-process the data for such simulations are not included
in the LAMMPS kernel for several reasons:
the desire to keep LAMMPS simple
they are not parallel operations
other codes already do them
limited development resources :ul
Specifically, LAMMPS itself does not:
run thru a GUI
build molecular systems
assign force-field coefficients automagically
perform sophisticated analyses of your MD simulation
visualize your MD simulation
plot your output data :ul
A few tools for pre- and post-processing tasks are provided as part of
the LAMMPS package; they are described in "this
section"_Section_tools.html. However, many people use other codes or
write their own tools for these tasks.
As noted above, our group has also written and released a separate
toolkit called "Pizza.py"_pizza which addresses some of the listed
bullets. It provides tools for doing setup, analysis, plotting, and
visualization for LAMMPS simulations. Pizza.py is written in
"Python"_python and is available for download from "the Pizza.py WWW
site"_pizza.
LAMMPS requires as input a list of initial atom coordinates and types,
molecular topology information, and force-field coefficients assigned
to all atoms and bonds. LAMMPS will not build molecular systems and
assign force-field parameters for you.
For atomic systems LAMMPS provides a "create_atoms"_create_atoms.html
command which places atoms on solid-state lattices (fcc, bcc,
user-defined, etc). Assigning small numbers of force field
coefficients can be done via the "pair coeff"_pair_coeff.html, "bond
coeff"_bond_coeff.html, "angle coeff"_angle_coeff.html, etc commands.
For molecular systems or more complicated simulation geometries, users
typically use another code as a builder and convert its output to
LAMMPS input format, or write their own code to generate atom
coordinate and molecular topology for LAMMPS to read in.
For complicated molecular systems (e.g. a protein), a multitude of
topology information and hundreds of force-field coefficients must
typically be specified. We suggest you use a program like
"CHARMM"_charmm or "AMBER"_amber or other molecular builders to setup
such problems and dump its information to a file. You can then
reformat the file as LAMMPS input. Some of the tools in "this
section"_Section_tools.html can assist in this process.
Similarly, LAMMPS creates output files in a simple format. Most users
post-process these files with their own analysis tools or re-format
them for input into other programs, including visualization packages.
If you are convinced you need to compute something on-the-fly as
LAMMPS runs, see "this section"_Section_modify.html for a discussion
of how you can use the "dump"_dump.html and "compute"_compute.html and
"fix"_fix.html commands to print out data of your choosing. Keep in
mind that complicated computations can slow down the molecular
dynamics timestepping, particularly if the computations are not
parallel, so it is often better to leave such analysis to
post-processing codes.
A very simple (yet fast) visualizer is provided with the LAMMPS
package - see the "xmovie"_Section_tools.html#xmovie tool in "this
section"_Section_tools.html. It creates xyz projection views of
atomic coordinates and animates them. We find it very useful for
debugging purposes. For high-quality visualization we recommend the
following packages:
"VMD"_http://www.ks.uiuc.edu/Research/vmd
"AtomEye"_http://164.107.79.177/Archive/Graphics/A
"PyMol"_http://pymol.sourceforge.net
"Raster3d"_http://www.bmsc.washington.edu/raster3d/raster3d.html
"RasMol"_http://www.openrasmol.org :ul
Other features that LAMMPS does not yet (and may never) support are
discussed in "this section"_Section_history.html.
Finally, these are freely-available molecular dynamics codes, most of
them parallel, which may be well-suited to the problems you want to
model. They can also be used in conjunction with LAMMPS to perform
complementary modeling tasks.
"CHARMM"_charmm
"AMBER"_amber
"NAMD"_namd
"NWCHEM"_nwchem
"DL_POLY"_dlpoly
"Tinker"_tinker :ul
:link(charmm,http://www.scripps.edu/brooks)
:link(amber,http://amber.scripps.edu)
:link(namd,http://www.ks.uiuc.edu/Research/namd/)
:link(nwchem,http://www.emsl.pnl.gov/docs/nwchem/nwchem.html)
:link(dlpoly,http://www.cse.clrc.ac.uk/msi/software/DL_POLY)
:link(tinker,http://dasher.wustl.edu/tinker)
CHARMM, AMBER, NAMD, NWCHEM, and Tinker are designed primarily for
modeling biological molecules. CHARMM and AMBER use
atom-decomposition (replicated-data) strategies for parallelism; NAMD
and NWCHEM use spatial-decomposition approaches, similar to LAMMPS.
Tinker is a serial code. DL_POLY includes potentials for a variety of
biological and non-biological materials; both a replicated-data and
spatial-decomposition version exist.
:line
1.4 Open source distribution :link(1_4),h4
LAMMPS comes with no warranty of any kind. As each source file states
in its header, it is a copyrighted code that is distributed free-of-
charge, under the terms of the "GNU Public License"_gnu (GPL). This
is often referred to as open-source distribution - see
"www.gnu.org"_gnuorg or "www.opensource.org"_opensource for more
details. The legal text of the GPL is in the LICENSE file that is
included in the LAMMPS distribution.
:link(gnuorg,http://www.gnu.org)
:link(opensource,http://www.opensource.org)
Here is a summary of what the GPL means for LAMMPS users:
(1) Anyone is free to use, modify, or extend LAMMPS in any way they
choose, including for commercial purposes.
(2) If you distribute a modified version of LAMMPS, it must remain
open-source, meaning you distribute it under the terms of the GPL.
You should clearly annotate such a code as a derivative version of
LAMMPS.
(3) If you release any code that includes LAMMPS source code, then it
must also be open-sourced, meaning you distribute it under the terms
of the GPL.
(4) If you give LAMMPS files to someone else, the GPL LICENSE file and
source file headers (including the copyright and GPL notices) should
remain part of the code.
In the spirit of an open-source code, these are various ways you can
contribute to making LAMMPS better. You can send email to the
"developers"_http://lammps.sandia.gov/authors.html on any of these
items.
Point prospective users to the "LAMMPS WWW Site"_lws. Mention it in
talks or link to it from your WWW site. :ulb,l
If you find an error or omission in this manual or on the "LAMMPS WWW
Site"_lws, or have a suggestion for something to clarify or include,
send an email to the
"developers"_http://lammps.sandia.gov/authors.html. :l
If you find a bug, "this section"_Section_errors.html#9_2 describes
how to report it. :l
If you publish a paper using LAMMPS results, send the citation (and
any cool pictures or movies if you like) to add to the Publications,
Pictures, and Movies pages of the "LAMMPS WWW Site"_lws, with links
and attributions back to you. :l
Create a new Makefile.machine that can be added to the src/MAKE
directory. :l
The tools sub-directory of the LAMMPS distribution has various
stand-alone codes for pre- and post-processing of LAMMPS data. More
details are given in "this section"_Section_tools.html. If you write
a new tool that users will find useful, it can be added to the LAMMPS
distribution. :l
LAMMPS is designed to be easy to extend with new code for features
like potentials, boundary conditions, diagnostic computations, etc.
"This section"_Section_modify.html gives details. If you add a
feature of general interest, it can be added to the LAMMPS
distribution. :l
The Benchmark page of the "LAMMPS WWW Site"_lws lists LAMMPS
performance on various platforms. The files needed to run the
benchmarks are part of the LAMMPS distribution. If your machine is
sufficiently different from those listed, your timing data can be
added to the page. :l
You can send feedback for the User Comments page of the "LAMMPS WWW
Site"_lws. It might be added to the page. No promises. :l
Cash. Small denominations, unmarked bills preferred. Paper sack OK.
Leave on desk. VISA also accepted. Chocolate chip cookies
encouraged. :ule,l
:line
1.5 Acknowledgments and citations :h4,link(1_5)
LAMMPS development has been funded by the "US Department of
Energy"_doe (DOE), through its CRADA, LDRD, ASCI, and Genomes-to-Life
programs and its "OASCR"_oascr and "OBER"_ober offices.
Specifically, work on the latest version was funded in part by the US
Department of Energy's Genomics:GTL program
("www.doegenomestolife.org"_gtl) under the "project"_ourgtl, "Carbon
Sequestration in Synechococcus Sp.: From Molecular Machines to
Hierarchical Modeling".
:link(doe,http://www.doe.gov)
:link(gtl,http://www.doegenomestolife.org)
:link(ourgtl,http://www.genomes2life.org)
:link(oascr,http://www.sc.doe.gov/ascr/home.html)
:link(ober,http://www.er.doe.gov/production/ober/ober_top.html)
The following papers describe the parallel algorithms used in LAMMPS.
S. J. Plimpton, [Fast Parallel Algorithms for Short-Range Molecular
Dynamics], J Comp Phys, 117, 1-19 (1995).
S. J. Plimpton, R. Pollock, M. Stevens, [Particle-Mesh Ewald and
rRESPA for Parallel Molecular Dynamics Simulations], in Proc of the
Eighth SIAM Conference on Parallel Processing for Scientific
Computing, Minneapolis, MN (March 1997).
If you use LAMMPS results in your published work, please cite the J
Comp Phys reference and include a pointer to the "LAMMPS WWW Site"_lws
(http://lammps.sandia.gov).
If you send is information about your publication, we'll be pleased to
add it to the Publications page of the "LAMMPS WWW Site"_lws. Ditto
for a picture or movie for the Pictures or Movies pages.
The core group of LAMMPS developers is at Sandia National Labs. They
include "Steve Plimpton"_sjp, Paul Crozier, and Aidan Thompson and can
be contacted via email: sjplimp, pscrozi, athomps at sandia.gov.
Here are various folks who have made significant contributions to
features in LAMMPS:
:link(sjp,http://www.cs.sandia.gov/~sjplimp)
Ewald and PPPM solvers: Roy Pollock (LLNL)
rRESPA: Mark Stevens & Paul Crozier (Sandia)
NVT/NPT integrators: Mark Stevens (Sandia)
class 2 force fields: Eric Simon (Cray)
HTFN energy minimizer: Todd Plantenga (Sandia)
msi2lmp tool: Steve Lustig (Dupont), Mike Peachey & John Carpenter (Cray)
CHARMM force fields: Paul Crozier (Sandia)
2d Ewald/PPPM: Paul Crozier (Sandia)
granular force fields and BC: Leo Silbert & Gary Grest (Sandia)
multi-harmonic dihedral potential: Mathias Putz (Sandia)
EAM potentials: Stephen Foiles (Sandia)
parallel tempering: Mark Sears (Sandia)
lmp2cfg and lmp2traj tools: Ara Kooser, Jeff Greathouse, Andrey Kalinichev (Sandia)
FFT support for SGI SCLS (Altix): Jim Shepherd (Ga Tech)
targeted molecular dynamics (TMD): Paul Crozier (Sandia), Christian Burisch (Bochum University, Germany)
force tables for long-range Coulombics: Paul Crozier (Sandia)
radial distribution functions: Paul Crozier & Jeff Greathouse (Sandia)
Morse bond potential: Jeff Greathouse (Sandia)
CHARMM <-> LAMMPS tool: Pieter in't Veld and Paul Crozier (Sandia)
AMBER <-> LAMMPS tool: Keir Novik (Univ College London) and Vikas Varshney (U Akron)
electric field fix: Christina Payne (Vanderbilt U)
cylindrical indenter fix: Ravi Agrawal (Northwestern U)
compressed dump files: Erik Luijten (U Illinois)
thermodynamics enhanced by fix quantities: Aidan Thompson (Sandia)
uniaxial strain fix: Carsten Svaneborg (Max Planck Institute)
TIP4P potential (4-site water): Ahmed Ismail and Amalie Frischknecht (Sandia)
dissipative particle dynamics (DPD) potentials: Kurt Smith (U Pitt) and \
Frank van Swol (Sandia)
Finnis/Sinclair EAM: Tim Lau (MIT)
helix dihedral potential : Naveen Michaud-Agrawal (Johns Hopkins U) and \
Mark Stevens (Sandia)
cosine/squared angle potential : Naveen Michaud-Agrawal (Johns Hopkins U)
EAM CoAl and AlCu potentials : Kwang-Reoul Lee (KIST, Korea)
self spring fix : Naveen Michaud-Agrawal (Johns Hopkins U)
radius-of-gyration spring fix : Naveen Michaud-Agrawal (Johns Hopkins U) and \
Paul Crozier (Sandia)
lj/smooth pair potential : Craig Maloney (UCSB)
grain boundary orientation fix : Koenraad Janssens and David Olmsted (SNL)
DCD and XTC dump styles: Naveen Michaud-Agrawal (Johns Hopkins U)
breakable bond quartic potential: Chris Lorenz and Mark Stevens (SNL)
faster pair hybrid potential: James Fischer \
(High Performance Technologies, Inc), Vincent Natoli and \
David Richie (Stone Ridge Technology)
POEMS coupled rigid body integrator: Rudranarayan Mukherjee (RPI)
OPLS dihedral potential: Mark Stevens (Sandia)
multi-letter variable names : Naveen Michaud-Agrawal (Johns Hopkins U)
fix momentum and recenter : Naveen Michaud-Agrawal (Johns Hopkins U)
LJ tail corrections for energy/pressure : Paul Crozier (Sandia)
region prism : Pieter in't Veld (Sandia)
Stillinger-Weber and Tersoff potentials : Aidan Thompson (Sandia)
fix wall/lj126 : Mark Stevens (Sandia)
optimized pair potentials for lj/cut, charmm/long, eam, morse : James Fischer (High Performance Tech), David Richie and Vincent Natol (Stone Ridge Technologies)
MEAM potential : Greg Wagner (Sandia)
fix ave/time and fix ave/spatial : Pieter in 't Veld (Sandia)
thermo_extract tool: Vikas Varshney (Wright Patterson AFB)
triclinic (non-orthogonal) simulation domains : Pieter in 't Veld (Sandia)
MATLAB post-processing scripts : Arun Subramaniyan (Purdue)
neighbor multi and communicate multi : Pieter in 't Veld (Sandia)
fix heat : Paul Crozier and Ed Webb (Sandia)
colloid potentials : Pieter in 't Veld (Sandia)
ellipsoidal particles : Mike Brown (Sandia)
GayBerne potential : Mike Brown (Sandia)
fix deform : Pieter in 't Veld (Sandia)
NEMD SLLOD integration : Pieter in 't Veld (Sandia)
pymol_asphere viz tool : Mike Brown (Sandia) :tb(s=:)
Other CRADA partners involved in the design and testing of LAMMPS were
John Carpenter (Mayo Clinic, formerly at Cray Research)
Terry Stouch (Lexicon Pharmaceuticals, formerly at Bristol Myers Squibb)
Steve Lustig (Dupont)
Jim Belak (LLNL) :ul
diff --git a/src/style_meam.h b/src/style_meam.h
index e69de29bb..221a363f1 100644
--- a/src/style_meam.h
+++ b/src/style_meam.h
@@ -0,0 +1,20 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PairInclude
+#include "pair_meam.h"
+#endif
+
+#ifdef PairClass
+PairStyle(meam,PairMEAM)
+#endif
diff --git a/src/style_poems.h b/src/style_poems.h
index e69de29bb..0434d02bf 100644
--- a/src/style_poems.h
+++ b/src/style_poems.h
@@ -0,0 +1,20 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FixInclude
+#include "fix_poems.h"
+#endif
+
+#ifdef FixClass
+FixStyle(poems,FixPOEMS)
+#endif
diff --git a/src/style_user_ackland.h b/src/style_user_ackland.h
index 6e7483a9f..e69de29bb 100644
--- a/src/style_user_ackland.h
+++ b/src/style_user_ackland.h
@@ -1,20 +0,0 @@
-/* ----------------------------------------------------------------------
- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
- http://lammps.sandia.gov, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
-
- Copyright (2003) Sandia Corporation. Under the terms of Contract
- DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
- certain rights in this software. This software is distributed under
- the GNU General Public License.
-
- See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef ComputeInclude
-#include "compute_ackland_atom.h"
-#endif
-
-#ifdef ComputeClass
-ComputeStyle(ackland/atom,ComputeAcklandAtom)
-#endif
diff --git a/src/style_user_ewaldn.h b/src/style_user_ewaldn.h
index 3eafa5074..e69de29bb 100644
--- a/src/style_user_ewaldn.h
+++ b/src/style_user_ewaldn.h
@@ -1,30 +0,0 @@
-/* ----------------------------------------------------------------------
- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
- http://lammps.sandia.gov, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
-
- Copyright (2003) Sandia Corporation. Under the terms of Contract
- DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
- certain rights in this software. This software is distributed under
- the GNU General Public License.
-
- See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef KSpaceInclude
-#include "ewald_n.h"
-#endif
-
-#ifdef KSpaceClass
-KSpaceStyle(ewald/n,EwaldN)
-#endif
-
-#ifdef PairInclude
-#include "pair_buck_coul.h"
-#include "pair_lj_coul.h"
-#endif
-
-#ifdef PairClass
-PairStyle(buck/coul,PairBuckCoul)
-PairStyle(lj/coul,PairLJCoul)
-#endif