forked from lijiext/lammps
4278 lines
121 KiB
Plaintext
4278 lines
121 KiB
Plaintext
"Previous Section"_Section_modify.html - "LAMMPS WWW Site"_lws -
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"LAMMPS Documentation"_ld - "LAMMPS Commands"_lc - "Next
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Section"_Section_history.html :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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9. Errors :h3
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This section describes the various kinds of errors you can encounter
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when using LAMMPS.
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9.1 "Common problems"_#9_1
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9.2 "Reporting bugs"_#9_2
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9.3 "Error & warning messages"_#9_3 :all(b)
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:line
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9.1 Common problems :link(9_1),h4
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If two LAMMPS runs do not produce the same answer on different
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machines or different numbers of processors, this is typically not a
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bug. In theory you should get identical answers on any number of
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processors and on any machine. In practice, numerical round-off can
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cause slight differences and eventual divergence of molecular dynamics
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phase space trajectories within a few 100s or few 1000s of timesteps.
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However, the statistical properties of the two runs (e.g. average
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energy or temperature) should still be the same.
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If the "velocity"_velocity.html command is used to set initial atom
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velocities, a particular atom can be assigned a different velocity
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when the problem on different machines. Obviously, this means the
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phase space trajectories of the two simulations will rapidly diverge.
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See the discussion of the {loop} option in the
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"velocity"_velocity.html command for details.
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Similarly, the "create_atoms"_create_atoms.html command generates a
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lattice of atoms. For the same physical system, the ordering and
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numbering of atoms by atom ID may be different depending on the number
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of processors.
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Some commands use random number generators which may be setup to
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produce different random number streams on each processor and hence
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will produce different effects when run on different numbers of
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processors. A commonly-used example is the "fix
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langevin"_fix_langevin.html command for thermostatting.
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A LAMMPS simulation typically has two stages, setup and run. Most
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LAMMPS errors are detected at setup time; others like a bond
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stretching too far may not occur until the middle of a run.
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LAMMPS tries to flag errors and print informative error messages so
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you can fix the problem. Of course LAMMPS cannot figure out your
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physics mistakes, like choosing too big a timestep, specifying invalid
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force field coefficients, or putting 2 atoms on top of each other! If
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you find errors that LAMMPS doesn't catch that you think it should
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flag, please send an email to the
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"developers"_http://lammps.sandia.gov/authors.html.
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If you get an error message about an invalid command in your input
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script, you can determine what command is causing the problem by
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looking in the log.lammps file or using the "echo command"_echo.html
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to see it on the screen. For a given command, LAMMPS expects certain
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arguments in a specified order. If you mess this up, LAMMPS will
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often flag the error, but it may read a bogus argument and assign a
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value that is valid, but not what you wanted. E.g. trying to read the
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string "abc" as an integer value and assigning the associated variable
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a value of 0.
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Generally, LAMMPS will print a message to the screen and exit
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gracefully when it encounters a fatal error. Sometimes it will print
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a WARNING and continue on; you can decide if the WARNING is important
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or not. If LAMMPS crashes or hangs without spitting out an error
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message first then it could be a bug (see "this section"_#9_2) or one
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of the following cases:
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LAMMPS runs in the available memory a processor allows to be
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allocated. Most reasonable MD runs are compute limited, not memory
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limited, so this shouldn't be a bottleneck on most platforms. Almost
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all large memory allocations in the code are done via C-style malloc's
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which will generate an error message if you run out of memory.
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Smaller chunks of memory are allocated via C++ "new" statements. If
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you are unlucky you could run out of memory just when one of these
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small requests is made, in which case the code will crash or hang (in
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parallel), since LAMMPS doesn't trap on those errors.
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Illegal arithmetic can cause LAMMPS to run slow or crash. This is
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typically due to invalid physics and numerics that your simulation is
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computing. If you see wild thermodynamic values or NaN values in your
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LAMMPS output, something is wrong with your simulation.
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In parallel, one way LAMMPS can hang is due to how different MPI
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implementations handle buffering of messages. If the code hangs
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without an error message, it may be that you need to specify an MPI
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setting or two (usually via an environment variable) to enable
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buffering or boost the sizes of messages that can be buffered.
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:line
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9.2 Reporting bugs :link(9_2),h4
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If you are confident that you have found a bug in LAMMPS, follow these
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steps.
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Check the "New features and bug
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fixes"_http://lammps.sandia.gov/bug.html section of the "LAMMPS WWW
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site"_lws to see if the bug has already been reported or fixed or the
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"Unfixed bug"_http://lammps.sandia.gov/unbug.html to see if a fix is
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pending.
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Check the "mailing list"_http://lammps.sandia.gov/mail.html
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to see if it has been discussed before.
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If not, send an email to the mailing list describing the problem with
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any ideas you have as to what is causing it or where in the code the
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problem might be. The developers will ask for more info if needed,
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such as an input script or data files.
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The most useful thing you can do to help us fix the bug is to isolate
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the problem. Run it on the smallest number of atoms and fewest number
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of processors and with the simplest input script that reproduces the
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bug and try to identify what command or combination of commands is
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causing the problem.
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As a last resort, you can send an email directly to the
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"developers"_http://lammps.sandia.gov/authors.html.
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:line
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9.3 Error & warning messages :h4,link(9_3)
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These are two alphabetic lists of the "ERROR"_#error and
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"WARNING"_#warn messages LAMMPS prints out and the reason why. If the
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explanation here is not sufficient, the documentation for the
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offending command may help. Grepping the source files for the text of
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the error message and staring at the source code and comments is also
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not a bad idea! Note that sometimes the same message can be printed
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from multiple places in the code.
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Also note that error messages from "user-contributed
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packages"_Section_start.html#2_3 are not listed here. Is such an
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error occurs and is not self-explanatory, you'll need to look in the
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source code or contact the author of the package.
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Errors: :h4,link(error)
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:dlb
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{1-3 bond count is inconsistent} :dt
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An inconsistency was detected when computing the number of 1-3
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neighbors for each atom. This likely means something is wrong with
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the bond topologies you have defined. :dd
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{1-4 bond count is inconsistent} :dt
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An inconsistency was detected when computing the number of 1-4
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neighbors for each atom. This likely means something is wrong with
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the bond topologies you have defined. :dd
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{All angle coeffs are not set} :dt
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All angle coefficients must be set in the data file or by the
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angle_coeff command before running a simulation. :dd
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{All bond coeffs are not set} :dt
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All bond coefficients must be set in the data file or by the
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bond_coeff command before running a simulation. :dd
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{All dihedral coeffs are not set} :dt
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All dihedral coefficients must be set in the data file or by the
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dihedral_coeff command before running a simulation. :dd
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{All dipole moments are not set} :dt
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For atom styles that define dipole moments for each atom type, all
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moments must be set in the data file or by the dipole command before
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running a simulation. :dd
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{All improper coeffs are not set} :dt
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All improper coefficients must be set in the data file or by the
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improper_coeff command before running a simulation. :dd
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{All masses are not set} :dt
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For atom styles that define masses for each atom type, all masses must
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be set in the data file or by the mass command before running a
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simulation. They must also be set before using the velocity
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command. :dd
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{All pair coeffs are not set} :dt
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All pair coefficients must be set in the data file or by the
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pair_coeff command before running a simulation. :dd
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{All shapes are not set} :dt
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All atom types must have a shape setting, even if the particles
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are spherical. :dd
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{All universe/uloop variables must have same # of values} :dt
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Self-explanatory. :dd
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{All variables in next command must be same style} :dt
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Self-explanatory. :dd
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{Angle atom missing in delete_bonds} :dt
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The delete_bonds command cannot find one or more atoms in a particular
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angle on a particular processor. The pairwise cutoff is too short or
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the atoms are too far apart to make a valid angle. :dd
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{Angle atom missing in set command} :dt
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The set command cannot find one or more atoms in a particular angle on
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a particular processor. The pairwise cutoff is too short or the atoms
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are too far apart to make a valid angle. :dd
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{Angle atoms %d %d %d missing on proc %d at step %d} :dt
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One or more of 3 atoms needed to compute a particular angle are
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missing on this processor. Typically this is because the pairwise
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cutoff is set too short or the angle has blown apart and an atom is
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too far away. :dd
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{Angle coeff for hybrid has invalid style} :dt
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Angle style hybrid uses another angle style as one of its
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coefficients. The angle style used in the angle_coeff command or read
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from a restart file is not recognized. :dd
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{Angle coeffs are not set} :dt
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No angle coefficients have been assigned in the data file or via the
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angle_coeff command. :dd
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{Angle potential must be defined for SHAKE} :dt
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When shaking angles, an angle_style potential must be used. :dd
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{Angle style hybrid cannot have hybrid as an argument} :dt
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Self-explanatory. :dd
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{Angle style hybrid cannot have none as an argument} :dt
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Self-explanatory. :dd
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{Angle style hybrid cannot use same angle style twice} :dt
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Self-explanatory. :dd
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{Angle_coeff command before angle_style is defined} :dt
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Coefficients cannot be set in the data file or via the angle_coeff
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command until an angle_style has been assigned. :dd
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{Angle_coeff command before simulation box is defined} :dt
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The angle_coeff command cannot be used before a read_data,
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read_restart, or create_box command. :dd
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{Angle_coeff command when no angles allowed} :dt
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The chosen atom style does not allow for angles to be defined. :dd
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{Angle_style command when no angles allowed} :dt
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The chosen atom style does not allow for angles to be defined. :dd
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{Angles assigned incorrectly} :dt
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Angles read in from the data file were not assigned correctly to
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atoms. This means there is something invalid about the topology
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definitions. :dd
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{Angles defined but no angle types} :dt
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The data file header lists angles but no angle types. :dd
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{Another input script is already being processed} :dt
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Cannot attempt to open a 2nd input script, when the original file is
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still being processed. :dd
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{Arccos of invalid value in variable formula} :dt
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Argument of arccos() must be between -1 and 1. :dd
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{Arcsin of invalid value in variable formula} :dt
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Argument of arcsin() must be between -1 and 1. :dd
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{Atom IDs must be consecutive for dump dcd} :dt
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Self-explanatory. :dd
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{Atom IDs must be consecutive for dump xtc} :dt
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Self-explanatory. :dd
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{Atom IDs must be consecutive for dump xyz} :dt
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Self-explanatory. :dd
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{Atom IDs must be consecutive for velocity create loop all} :dt
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Self-explanatory. :dd
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{Atom count is inconsistent, cannot write restart file} :dt
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Sum of atoms across processors does not equal initial total count.
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This is probably because you have lost some atoms. :dd
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{Atom in too many rigid bodies - boost MAXBODY} :dt
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Fix poems has a parameter MAXBODY (in fix_poems.cpp) which determines
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the maximum number of rigid bodies a single atom can belong to (i.e. a
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multibody joint). The bodies you have defined exceed this limit. :dd
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{Atom style hybrid cannot have hybrid as an argument} :dt
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Self-explanatory. :dd
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{Atom style hybrid cannot use same atom style twice} :dt
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Self-explanatory. :dd
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{Atom vector in equal-style variable formula} :dt
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Atom vectors generate one value per atom which is not allowed
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in an equal-style variable. :dd
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{Atom-style variable in equal-style variable formula} :dt
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Atom-style variables generate one value per atom which is not allowed
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in an equal-style variable. :dd
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{Atom_modify command after simulation box is defined} :dt
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The atom_modify command cannot be used after a read_data,
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read_restart, or create_box command. :dd
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{Atom_style command after simulation box is defined} :dt
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The atom_style command cannot be used after a read_data,
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read_restart, or create_box command. :dd
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{Attempting to rescale a 0.0 temperature} :dt
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Cannot rescale a temperature that is already 0.0. :dd
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{Bad FENE bond} :dt
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Two atoms in a FENE bond have become so far apart that the bond cannot
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be computed. :dd
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{Bad grid of processors} :dt
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The 3d grid of processors defined by the processors command does not
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match the number of processors LAMMPS is being run on. :dd
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{Bad kspace_modify slab parameter} :dt
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Kspace_modify value for the slab/volume keyword must be >= 2.0. :dd
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{Bad principal moments} :dt
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Fix rigid did not compute the principal moments of inertia of a rigid
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group of atoms correctly. :dd
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{Bias compute does not calculate a velocity bias} :dt
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The specified compute must compute a bias for temperature. :dd
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{Bias compute does not calculate temperature} :dt
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The specified compute must compute temperature. :dd
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{Bias compute group does not match compute group} :dt
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The specified compute must operate on the same group as the parent
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compute. :dd
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{Bitmapped lookup tables require int/float be same size} :dt
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Cannot use pair tables on this machine, because of word sizes. Use
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the pair_modify command with table 0 instead. :dd
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{Bitmapped table in file does not match requested table} :dt
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Setting for bitmapped table in pair_coeff command must match table
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in file exactly. :dd
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{Bitmapped table is incorrect length in table file} :dt
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Number of table entries is not a correct power of 2. :dd
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{Bond and angle potentials must be defined for TIP4P} :dt
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Cannot use TIP4P pair potential unless bond and angle potentials
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are defined. :dd
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{Bond atom missing in delete_bonds} :dt
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The delete_bonds command cannot find one or more atoms in a particular
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bond on a particular processor. The pairwise cutoff is too short or
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the atoms are too far apart to make a valid bond. :dd
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{Bond atom missing in set command} :dt
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The set command cannot find one or more atoms in a particular bond on
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a particular processor. The pairwise cutoff is too short or the atoms
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are too far apart to make a valid bond. :dd
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{Bond atoms %d %d missing on proc %d at step %d} :dt
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One or both of 2 atoms needed to compute a particular bond are
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missing on this processor. Typically this is because the pairwise
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cutoff is set too short or the bond has blown apart and an atom is
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too far away. :dd
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{Bond coeff for hybrid has invalid style} :dt
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Bond style hybrid uses another bond style as one of its coefficients.
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The bond style used in the bond_coeff command or read from a restart
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file is not recognized. :dd
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{Bond coeffs are not set} :dt
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No bond coefficients have been assigned in the data file or via the
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bond_coeff command. :dd
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{Bond potential must be defined for SHAKE} :dt
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Cannot use fix shake unless bond potential is defined. :dd
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{Bond style hybrid cannot have hybrid as an argument} :dt
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Self-explanatory. :dd
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{Bond style hybrid cannot have none as an argument} :dt
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Self-explanatory. :dd
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{Bond style hybrid cannot use same bond style twice} :dt
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The sub-style arguments of bond_style hybrid cannot be duplicated.
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Check the input script. :dd
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{Bond style quartic cannot be used with 3,4-body interactions} :dt
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No angle, dihedral, or improper styles can be defined when using
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bond style quartic. :dd
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{Bond style quartic requires special_bonds = 1,1,1} :dt
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This is a restriction of the current bond quartic implementation. :dd
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{Bond_coeff command before bond_style is defined} :dt
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Coefficients cannot be set in the data file or via the bond_coeff
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command until an bond_style has been assigned. :dd
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{Bond_coeff command before simulation box is defined} :dt
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The bond_coeff command cannot be used before a read_data,
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read_restart, or create_box command. :dd
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{Bond_coeff command when no bonds allowed} :dt
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The chosen atom style does not allow for bonds to be defined. :dd
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{Bond_style command when no bonds allowed} :dt
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The chosen atom style does not allow for bonds to be defined. :dd
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{Bonds assigned incorrectly} :dt
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Bonds read in from the data file were not assigned correctly to atoms.
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This means there is something invalid about the topology definitions. :dd
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{Bonds defined but no bond types} :dt
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The data file header lists bonds but no bond types. :dd
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{Both sides of boundary must be periodic} :dt
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Cannot specify a boundary as periodic only on the lo or hi side. Must
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be periodic on both sides. :dd
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{Boundary command after simulation box is defined} :dt
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The boundary command cannot be used after a read_data, read_restart,
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or create_box command. :dd
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{Box bounds are invalid} :dt
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The box boundaries specified in the read_data file are invalid. The
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lo value must be less than the hi value for all 3 dimensions. :dd
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{Cannot (yet) use PPPM with triclinic box} :dt
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This feature is not yet supported. :dd
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{Cannot change box to orthogonal when tilt is non-zero} :dt
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Self-explanatory :dd
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{Cannot change box with certain fixes defined} :dt
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The change_box command cannot be used when fix ave/spatial or
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fix/deform are defined . :dd
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{Cannot change box with dumps defined} :dt
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Self-explanatory. :dd
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{Cannot change dump_modify every for dump dcd} :dt
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|
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-explanatory. :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 periodic 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 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 a time-dependent fix defined} :dt
|
|
|
|
You cannot reset the timestep when a fix that keeps track of elapsed
|
|
time is in place. :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 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 bond/break with non-molecular systems} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Cannot use fix bond/create with non-molecular systems} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Cannot use fix deform trate on a box with zero tilt} :dt
|
|
|
|
The trate style alters the current strain. :dd
|
|
|
|
{Cannot use fix enforce2d with 3d simulation} :dt
|
|
|
|
Self-explanatory. :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 press/berendsen and fix deform on same dimension} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Cannot use fix press/berendsen on a non-periodic dimension} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Cannot use fix press/berendsen with triclinic box} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Cannot use fix press/berendsen without per-type mass defined} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Cannot use fix rigid without per-type mass defined} :dt
|
|
|
|
This is a current restriction on the kinds of atoms fix rigid can
|
|
be used with. :dd
|
|
|
|
{Cannot use fix shake with non-molecular system} :dt
|
|
|
|
Your choice of atom style does not have bonds. :dd
|
|
|
|
{Cannot use fix temp/berendsen without per-type mass defined} :dt
|
|
|
|
Self-explanatory. :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 wall in periodic dimension} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Cannot wiggle and shear fix wall/gran} :dt
|
|
|
|
Cannot specify both options at the same time. :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
|
|
|
|
{Communicate group != atom_modify first group} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Compute ID for compute reduce 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 centro/atom requires a pair style be defined} :dt
|
|
|
|
This is because the computation of the centro-symmetry values
|
|
uses a pairwise neighbor list. :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 damage/atom requires peridynamic potential} :dt
|
|
|
|
Damage is a Peridynamic-specific metric. It requires you
|
|
to be running a Peridynamics simulation. :dd
|
|
|
|
{Compute erotate/asphere requires atom attribute shape} :dt
|
|
|
|
An atom style that specifies atom shape is needed. :dd
|
|
|
|
{Compute erotate/asphere requires atom attributes angmom, quat} :dt
|
|
|
|
An atom style is needed that has these attributes. :dd
|
|
|
|
{Compute erotate/sphere requires atom attribute omega} :dt
|
|
|
|
An atom style is needed that has this attribute. :dd
|
|
|
|
{Compute erotate/sphere requires atom attribute shape} :dt
|
|
|
|
An atom style that specifies atom shape is needed. :dd
|
|
|
|
{Compute erotate/sphere requires atom attributes radius, rmass} :dt
|
|
|
|
An atom style is needed that has these attributes. :dd
|
|
|
|
{Compute erotate/sphere requires spherical particle shapes} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Compute group/group group ID does not exist} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Compute group/group requires a pair style be defined} :dt
|
|
|
|
This is because the computation of the group-group interactions uses a
|
|
pairwise neighbor list. :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 reduce compute does not calculate a per-atom scalar} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Compute reduce compute does not calculate a per-atom vector} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Compute reduce compute does not calculate per-atom values} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Compute reduce fix does not calculate a per-atom scalar} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Compute reduce fix does not calculate a per-atom vector} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Compute reduce fix does not calculate per-atom values} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Compute reduce variable is not atom-style variable} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Compute temp/asphere requires atom attributes quat, angmom} :dt
|
|
|
|
The atom style defined does not have these attributes. :dd
|
|
|
|
{Compute temp/sphere requires atom attribute omega} :dt
|
|
|
|
An atom style is needed that has this attributes. :dd
|
|
|
|
{Compute temp/sphere requires spherical particle shapes} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Compute used in variable between runs is not current} :dt
|
|
|
|
Computes cannot be invoked by a variable in between runs. Thus they
|
|
must have been evaluated on the last timestep of the previous run in
|
|
order for their value(s) to be accessed. See the doc page for the
|
|
variable command for more info. :dd
|
|
|
|
{Compute used in variable thermo keyword between runs is not current} :dt
|
|
|
|
Some thermo keywords rely on a compute to calculate their value(s).
|
|
Computes cannot be invoked by a variable in between runs. Thus they
|
|
must have been evaluated on the last timestep of the previous run in
|
|
order for their value(s) to be accessed. See the doc page for the
|
|
variable command for more info. :dd
|
|
|
|
{Compute vector in variable formula is too small} :dt
|
|
|
|
The index to the vector is out of bounds. :dd
|
|
|
|
{Computed temperature for fix temp/berendsen cannot be 0.0} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Computed temperature for fix temp/rescale cannot be 0.0} :dt
|
|
|
|
Cannot rescale the temperature to a new value if the current
|
|
temperature is 0.0. :dd
|
|
|
|
{Could not count initial bonds in fix bond/create} :dt
|
|
|
|
Could not find one of the atoms in a bond on this processor. :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 atom_modify first group ID} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Could not find compute ID for temperature bias} :dt
|
|
|
|
Self-explanatory. :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 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 > neighbor cutoff} :dt
|
|
|
|
Cannot delete atoms further away than a processor knows about. :dd
|
|
|
|
{Delete_atoms requires a pair style be defined} :dt
|
|
|
|
This is because atom deletion within a cutoff uses a pairwise
|
|
neighbor list. :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-explanatory. :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 have none 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
|
|
|
|
{Energy was not tallied on needed timestep} :dt
|
|
|
|
You are using a thermo keyword that requires potentials to
|
|
have tallied energy, but they didn't on this timestep. See the
|
|
variable doc page for ideas on how to make this work. :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 reduce 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 bond/break requires special_bonds = 0,1,1} :dt
|
|
|
|
This is a restriction of the current fix bond/break implementation. :dd
|
|
|
|
{Fix bond/create cutoff is longer than pairwise cutoff} :dt
|
|
|
|
This is not allowed because bond creation is done using the
|
|
pairwise neighbor list. :dd
|
|
|
|
{Fix bond/create requires special_bonds = 0,1,1} :dt
|
|
|
|
This is a restriction of the current fix bond/break implementation. :dd
|
|
|
|
{Fix bond/swap cannot use dihedral or improper styles} :dt
|
|
|
|
These styles cannot be defined when using this fix. :dd
|
|
|
|
{Fix bond/swap requires pair and bond styles} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Fix bond/swap requires special_bonds = 0,1,1} :dt
|
|
|
|
Self-explanatory. :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 heat kinetic energy went negative} :dt
|
|
|
|
This will cause the velocity rescaling about to be performed by fix
|
|
heat to be invalid. :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 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 npt/asphere requires atom attributes quat, angmom, torque, shape} :dt
|
|
|
|
An atom style that specifies these quantities is needed. :dd
|
|
|
|
{Fix npt/sphere requires atom attribute shape} :dt
|
|
|
|
An atom style that specifies atom shape is needed. :dd
|
|
|
|
{Fix npt/sphere requires atom attributes omega, torque} :dt
|
|
|
|
An atom style that specifies these quantities is needed. :dd
|
|
|
|
{Fix npt/sphere requires spherical particle shapes} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Fix nve/asphere requires atom attributes quat, angmom, torque, shape} :dt
|
|
|
|
An atom style that specifies these quantities is needed. :dd
|
|
|
|
{Fix nve/sphere requires atom attribute mu} :dt
|
|
|
|
An atom style with this attribute is needed. :dd
|
|
|
|
{Fix nve/sphere requires atom attribute shape} :dt
|
|
|
|
An atom style with this attribute is needed. :dd
|
|
|
|
{Fix nve/sphere requires atom attributes omega, torque} :dt
|
|
|
|
An atom style with these attributes is needed. :dd
|
|
|
|
{Fix nve/sphere requires atom attributes radius, rmass} :dt
|
|
|
|
An atom style with these attributes is needed. :dd
|
|
|
|
{Fix nve/sphere requires spherical particle shapes} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Fix nvt period must be > 0.0} :dt
|
|
|
|
The time window for temperature relaxation must be > 0 :dd
|
|
|
|
{Fix nvt/asphere requires atom attributes quat, angmom, torque, shape} :dt
|
|
|
|
An atom style that specifies these quantities is needed. :dd
|
|
|
|
{Fix nvt/sphere requires atom attribute shape} :dt
|
|
|
|
An atom style with this attribute is needed. :dd
|
|
|
|
{Fix nvt/sphere requires atom attributes omega, torque} :dt
|
|
|
|
An atom style with these attributes is needed. :dd
|
|
|
|
{Fix nvt/sphere requires spherical particle shapes} :dt
|
|
|
|
Self-explanatory. :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 press/berendsen period must be > 0.0} :dt
|
|
|
|
Self-explanatory. :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 rigid: Bad principal moments} :dt
|
|
|
|
The principal moments of inertia computed for a rigid body
|
|
are not within the required tolerances. :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/berendsen period must be > 0.0} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Fix thermal/conductivity swap value must be positive} :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 reduce 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 viscosity swap value must be positive} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Fix viscosity vtarget value must be positive} :dt
|
|
|
|
Self-explanatory. :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
|
|
|
|
{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 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 have none 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
|
|
|
|
{Inconsistent new atom types in fix bond/create command} :dt
|
|
|
|
If the two atom types forming a bond are the same type, then
|
|
the two new atom types specified by the iparam and jparam keywords
|
|
also need to be the same type. :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 fix bond/create command} :dt
|
|
|
|
Self-explanatory. :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 in fix bond/break command} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Invalid bond type in fix bond/create command} :dt
|
|
|
|
Self-explanatory. :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 cutoff in communicate command} :dt
|
|
|
|
Specified cutoff must be >= 0.0. :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 dipole line in data file} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Invalid dipole value} :dt
|
|
|
|
Self-explanatory. :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
|
|
|
|
Dump 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 threshold 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 nph command pressure settings} :dt
|
|
|
|
Pressure settings for different components must be the same if
|
|
the components are coupled. :dd
|
|
|
|
{Invalid fix npt command for a 2d simulation} :dt
|
|
|
|
Cannot use style xy, yz, or xz for a 2d simulation. :dd
|
|
|
|
{Invalid fix npt command pressure settings} :dt
|
|
|
|
Pressure settings for different components must be the same if
|
|
the components are coupled. :dd
|
|
|
|
{Invalid fix press/berendsen command for a 2d simulation} :dt
|
|
|
|
Can only use xyz or aniso styles in 2d. :dd
|
|
|
|
{Invalid fix press/berendsen command pressure settings} :dt
|
|
|
|
Pressure settings for different components must be the same if
|
|
the components are coupled. :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 group in communicate command} :dt
|
|
|
|
Self-explanatory. :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 mass value} :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 shape value} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Invalid shear direction for fix wall/gran} :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
|
|
|
|
Self-explanatory. :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
|
|
|
|
{Invalid wiggle direction for fix wall/gran} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Invoked angle equil angle on angle style none} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Invoked angle single on angle style none} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Invoked bond equil distance on bond style none} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Invoked bond single on bond style none} :dt
|
|
|
|
Self-explanatory. :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 collinear} :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 atom style with molecule IDs with fix bond/swap} :dt
|
|
|
|
Self-explanatory. :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
|
|
|
|
{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
|
|
|
|
{Neigh_modify include group != atom_modify first group} :dt
|
|
|
|
Self-explanatory. :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
|
|
|
|
{New bond exceeded bonds per atom in fix bond/create} :dt
|
|
|
|
See the read_data command for info on setting the "extra bond per
|
|
atom" header value to allow for additional bonds to be formed. :dd
|
|
|
|
{New bond exceeded special list size in fix bond/create} :dt
|
|
|
|
See the special_bonds extra command for info on how to leave space in
|
|
the special bonds list to allow for additional bonds to be formed. :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 likely for one of two
|
|
reasons, both of them bad. First, it may mean that an atom near the
|
|
boundary of a processor's sub-domain has moved more than 1/2 the
|
|
"neighbor skin distance"_neighbor.html without neighbor lists being
|
|
rebuilt and atoms being migrated to new processors. This also means
|
|
you may be missing pairwise interactions that need to be computed.
|
|
The solution is to change the re-neighboring criteria via the
|
|
"neigh_modify"_neigh_modify command. The safest settings are "delay 0
|
|
every 1 check yes". Second, it may mean that an atom has moved far
|
|
outside a processor's sub-domain or even the entire simulation box.
|
|
This indicates bad physics, e.g. due to highly overlapping atoms, too
|
|
large a timestep, etc. :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 order has been reduced to 0} :dt
|
|
|
|
LAMMPS has attempted to reduce the PPPM order to enable the simulation
|
|
to run, but can reduce the order no further. Try increasing the
|
|
accuracy of PPPM by reducing the tolerance size, thus inducing a
|
|
larger PPPM grid. :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 dipole/cut requires atom attributes q, mu, torque, dipole} :dt
|
|
|
|
An atom style that specifies these quantities is needed. :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 dpd requires ghost atoms store velocity} :dt
|
|
|
|
An atom style that stores this, like atom_style dpd, must be used. :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 granular requires ghost atoms store velocity} :dt
|
|
|
|
An atom style that stores this, like atom_style granular, must be
|
|
used. :dd
|
|
|
|
{Pair granular with shear history requires newton pair off} :dt
|
|
|
|
This is a current restriction of the implementation of pair
|
|
granular styles with history. :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 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 peri lattice is not identical in x, y, and z} :dt
|
|
|
|
The lattice defined by the lattice command must be cubic. :dd
|
|
|
|
{Pair peri requires a lattice be defined} :dt
|
|
|
|
Use the lattice command for this purpose. :dd
|
|
|
|
{Pair peri requires an atom map, see atom_modify} :dt
|
|
|
|
Even for atomic systems, an atom map is required to find Peridynamic
|
|
bonds. Use the atom_modify command to define one. :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 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 style lj/gromacs/coul/gromacs requires atom attribute q} :dt
|
|
|
|
An atom_style with this attribute is needed. :dd
|
|
|
|
{Pair style peri_pmb requires atom style peri} :dt
|
|
|
|
This is because atom style peri stores quantities needed by
|
|
the peridynamic potential. :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 tersoff/zbl requires metal or real units} :dt
|
|
|
|
This is a current restriction of this pair potential. :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 energy was not tallied on needed timestep} :dt
|
|
|
|
You are using a thermo keyword that requires potentials to
|
|
have tallied energy, but they didn't on this timestep. See the
|
|
variable doc page for ideas on how to make this work. :dd
|
|
|
|
{Per-atom fix in equal-style variable formula} :dt
|
|
|
|
Equal-style variables cannot use per-atom quantities. :dd
|
|
|
|
{Per-atom virial was not tallied on needed timestep} :dt
|
|
|
|
You are using a thermo keyword that requires potentials to have
|
|
tallied the virial, but they didn't on this timestep. See the
|
|
variable doc page for ideas on how to make this work. :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
|
|
|
|
{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 fix press/berendsen 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-collinear 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 bond/swap does not exist} :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 press/berendsen does not exist} :dt
|
|
|
|
Self-explanatory. :dd
|
|
|
|
{Temp ID for fix temp/berendsen does not exist} :dt
|
|
|
|
Self-explanatory. :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 for fix nvt/sllod does not have a bias} :dt
|
|
|
|
The specified compute must compute temperature with a bias. :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 temperature 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 requires thermo to use/init pe} :dt
|
|
|
|
You are using a thermo keyword in a variable that requires
|
|
potential energy to be calculated, but your thermo output
|
|
does not use it. Add it to your thermo output. :dd
|
|
|
|
{Thermo keyword in variable requires thermo to use/init press} :dt
|
|
|
|
You are using a thermo keyword in a variable that requires pressure to
|
|
be calculated, but your thermo output does not use it. Add it to your
|
|
thermo output. :dd
|
|
|
|
{Thermo keyword in variable requires thermo to use/init temp} :dt
|
|
|
|
You are using a thermo keyword in a variable that requires temperature
|
|
to be calculated, but your thermo output does not use it. Add it to
|
|
your thermo output. :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
|
|
|
|
{Threshhold for an atom quantity that isn't allocated} :dt
|
|
|
|
A dump threshhold has been requested on a quantity that is
|
|
not defined by the atom style used in this simulation. :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 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 evaluation before simulation box is defined} :dt
|
|
|
|
Cannot evaluate a compute or fix or atom-based value in a variable
|
|
before the simulation has been setup. :dd
|
|
|
|
{Variable name for compute reduce 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
|
|
|
|
{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
|
|
|
|
{Virial was not tallied on needed timestep} :dt
|
|
|
|
You are using a thermo keyword that requires potentials to
|
|
have tallied the virial, but they didn't on this timestep. See the
|
|
variable doc page for ideas on how to make this work. :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
|
|
|
|
{Broken bonds will not alter angles, dihedrals, or impropers} :dt
|
|
|
|
See the doc page for fix bond/break for more info on this
|
|
restriction. :dd
|
|
|
|
{Created bonds will not create angles, dihedrals, or impropers} :dt
|
|
|
|
See the doc page for fix bond/create for more info on this
|
|
restriction. :dd
|
|
|
|
{Dihedral problem: %d %d %d %d %d %d} :dt
|
|
|
|
Conformation of the 4 listed dihedral atoms is extreme; you may want
|
|
to check your simulation geometry. :dd
|
|
|
|
{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 bond/swap will ignore defined angles} :dt
|
|
|
|
See the doc page for fix bond/swap for more info on this
|
|
restriction. :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 thermal/conductivity comes before fix ave/spatial} :dt
|
|
|
|
The order of these 2 fixes in your input script is such that fix
|
|
thermal/conductivity comes first. If you are using fix ave/spatial to
|
|
measure the temperature profile induced by fix viscosity, then this
|
|
may cause a glitch in the profile since you are averaging immediately
|
|
after swaps have occurred. Flipping the order of the 2 fixes
|
|
typically helps. :dd
|
|
|
|
{Fix viscosity comes before fix ave/spatial} :dt
|
|
|
|
The order of these 2 fixes in your input script is such that
|
|
fix viscosity comes first. If you are using fix ave/spatial
|
|
to measure the velocity profile induced by fix viscosity, then
|
|
this may cause a glitch in the profile since you are averaging
|
|
immediately after swaps have occurred. Flipping the order
|
|
of the 2 fixes typically helps. :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
|
|
|
|
{Improper problem: %d %d %d %d %d %d} :dt
|
|
|
|
Conformation of the 4 listed improper atoms is extreme; you may want
|
|
to check your simulation geometry. :dd
|
|
|
|
{Kspace_modify slab param < 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
|
|
|
|
{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 damage/atom} :dt
|
|
|
|
It is not efficient to use compute ke/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 atoms are time integrated more than once} :dt
|
|
|
|
This is probably an error since you typically do not want to
|
|
advance the positions or velocities of an atom more than once
|
|
per timestep. :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
|
|
|
|
{Reducing PPPM order b/c stencil extends beyond neighbor processor} :dt
|
|
|
|
LAMMPS is attempting this in order to allow the simulation
|
|
to run. It should not effect the PPPM accuracy. :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 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
|
|
|
|
{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 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
|
|
|
|
{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
|
|
|
|
{Use special bonds = 0,1,1 with bond style fene/expand} :dt
|
|
|
|
Most FENE models use this setting for the special_bonds command. :dd
|
|
|
|
{Use special bonds = 0,1,1 with bond style fene} :dt
|
|
|
|
Most FENE models use this setting for the special_bonds command. :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
|