mirror of https://github.com/lammps/lammps.git
9260 lines
300 KiB
Plaintext
9260 lines
300 KiB
Plaintext
Errors
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======
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This section describes the errors you can encounter when using LAMMPS,
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either conceptually, or as printed out by the program.
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| 12.1 :ref:`Common problems <err_1>`
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| 12.2 :ref:`Reporting bugs <err_2>`
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| 12.3 :ref:`Error & warning messages <err_3>`
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.. _err_1:
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Common problems
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---------------
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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 :doc:`velocity <velocity>` 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 is run on a different number of processors or on
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different machines. If this happens, the phase space trajectories of
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the two simulations will rapidly diverge. See the discussion of the
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*loop* option in the :doc:`velocity <velocity>` command for details and
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options that avoid this issue.
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Similarly, the :doc:`create_atoms <create_atoms>` 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 :doc:`fix langevin <fix_langevin>` 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 or numerical mistakes, like choosing too big a timestep,
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specifying erroneous force field coefficients, or putting 2 atoms on
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top of each other! If you run into errors that LAMMPS doesn't catch
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that you think it should 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 :doc:`echo command <echo>`
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to see it on the screen. If you get an error like "Invalid ...
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style", with ... being fix, compute, pair, etc, it means that you
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mistyped the style name or that the command is part of an optional
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package which was not compiled into your executable. The list of
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available styles in your executable can be listed by using :ref:`the -h command-line argument <start_7>`. The installation
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and compilation of optional packages is explained in the :ref:`installation instructions <start_3>`.
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For a given command, LAMMPS expects certain arguments in a specified
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order. If you mess this up, LAMMPS will often flag the error, but it
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may also simply read a bogus argument and assign a value that is
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valid, but not what you wanted. E.g. trying to read the string "abc"
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as an integer value of 0. Careful reading of the associated doc page
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for the command should allow you to fix these problems. Note that
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some commands allow for variables to be specified in place of numeric
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constants so that the value can be evaluated and change over the
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course of a run. This is typically done with the syntax *v_name* for
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a parameter, where name is the name of the variable. This is only
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allowed if the command documentation says it is.
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Generally, LAMMPS will print a message to the screen and logfile and
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exit gracefully when it encounters a fatal error. Sometimes it will
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print a WARNING to the screen and logfile and continue on; you can
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decide if the WARNING is important or not. A WARNING message that is
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generated in the middle of a run is only printed to the screen, not to
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the logfile, to avoid cluttering up thermodynamic output. If LAMMPS
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crashes or hangs without spitting out an error message first then it
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could be a bug (see :ref:`this section <err_2>`) or one of the following
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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. If you
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suspect this is happening, it is a good idea to print out
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thermodynamic info frequently (e.g. every timestep) via the
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:doc:`thermo <thermo>` so you can monitor what is happening.
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Visualizing the atom movement is also a good idea to insure your model
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is behaving as you expect.
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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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----------
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.. _err_2:
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Reporting bugs
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--------------
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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 fixes <http://lammps.sandia.gov/bug.html>`_ section of the `LAMMPS WWW 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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----------
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.. _err_3:
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Error & warning messages
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------------------------------------
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These are two alphabetic lists of the :ref:`ERROR <error>` and
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:ref:`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.
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Error and warning messages also list the source file and line number
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where the error was generated. For example, this message
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ERROR: Illegal velocity command (velocity.cpp:78)
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means that line #78 in the file src/velocity.cpp generated the error.
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Looking in the source code may help you figure out what went wrong.
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Note that error messages from :ref:`user-contributed packages <start_3>` are not listed here. If 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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.. _error:
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Errors:
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-------------------
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*1-3 bond count is inconsistent*
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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.
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*1-4 bond count is inconsistent*
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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.
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*Accelerator sharing is not currently supported on system*
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Multiple MPI processes cannot share the accelerator on your
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system. For NVIDIA GPUs, see the nvidia-smi command to change this
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setting.
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*All angle coeffs are not set*
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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.
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*All atom IDs = 0 but atom_modify id = yes*
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Self-explanatory.
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*All atoms of a swapped type must have same charge.*
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Self-explanatory.
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*All atoms of a swapped type must have the same charge.*
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Self-explanatory.
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*All bond coeffs are not set*
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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.
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*All dihedral coeffs are not set*
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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.
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*All improper coeffs are not set*
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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.
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*All masses are not set*
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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.
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*All mol IDs should be set for fix gcmc group atoms*
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The molecule flag is on, yet not all molecule ids in the fix group
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have been set to non-zero positive values by the user. This is an
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error since all atoms in the fix gcmc group are eligible for deletion,
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rotation, and translation and therefore must have valid molecule ids.
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*All pair coeffs are not set*
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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.
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*All read_dump x,y,z fields must be specified for scaled, triclinic coords*
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For triclinic boxes and scaled coordinates you must specify all 3 of
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the x,y,z fields, else LAMMPS cannot reconstruct the unscaled
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coordinates.
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*All universe/uloop variables must have same # of values*
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Self-explanatory.
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*All variables in next command must be same style*
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Self-explanatory.
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*Angle atom missing in delete_bonds*
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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.
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*Angle atom missing in set command*
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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.
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*Angle atoms %d %d %d missing on proc %d at step %ld*
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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.
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*Angle atoms missing on proc %d at step %ld*
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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.
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*Angle coeff for hybrid has invalid style*
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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.
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*Angle coeffs are not set*
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No angle coefficients have been assigned in the data file or via the
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angle_coeff command.
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*Angle extent > half of periodic box length*
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This error was detected by the neigh_modify check yes setting. It is
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an error because the angle atoms are so far apart it is ambiguous how
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it should be defined.
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*Angle potential must be defined for SHAKE*
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When shaking angles, an angle_style potential must be used.
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*Angle style hybrid cannot have hybrid as an argument*
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Self-explanatory.
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*Angle style hybrid cannot have none as an argument*
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Self-explanatory.
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*Angle style hybrid cannot use same angle style twice*
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Self-explanatory.
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*Angle table must range from 0 to 180 degrees*
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Self-explanatory.
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*Angle table parameters did not set N*
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List of angle table parameters must include N setting.
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*Angle_coeff command before angle_style is defined*
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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.
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*Angle_coeff command before simulation box is defined*
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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.
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*Angle_coeff command when no angles allowed*
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The chosen atom style does not allow for angles to be defined.
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*Angle_style command when no angles allowed*
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The chosen atom style does not allow for angles to be defined.
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*Angles assigned incorrectly*
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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.
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*Angles defined but no angle types*
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The data file header lists angles but no angle types.
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*Append boundary must be shrink/minimum*
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The boundary style of the face where atoms are added
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must be of type m (shrink/minimum).
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*Arccos of invalid value in variable formula*
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Argument of arccos() must be between -1 and 1.
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*Arcsin of invalid value in variable formula*
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Argument of arcsin() must be between -1 and 1.
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*Assigning body parameters to non-body atom*
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Self-explanatory.
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*Assigning ellipsoid parameters to non-ellipsoid atom*
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Self-explanatory.
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*Assigning line parameters to non-line atom*
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Self-explanatory.
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*Assigning quat to non-body atom*
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Self-explanatory.
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*Assigning tri parameters to non-tri atom*
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Self-explanatory.
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*At least one atom of each swapped type must be present to define charges.*
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Self-explanatory.
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*Atom IDs must be consecutive for velocity create loop all*
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Self-explanatory.
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*Atom IDs must be used for molecular systems*
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Atom IDs are used to identify and find partner atoms in bonds.
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*Atom count changed in fix neb*
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This is not allowed in a NEB calculation.
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*Atom count is inconsistent, cannot write data file*
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The sum of atoms across processors does not equal the global number
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of atoms. Probably some atoms have been lost.
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*Atom count is inconsistent, cannot write restart file*
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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.
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*Atom in too many rigid bodies - boost MAXBODY*
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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.
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*Atom sort did not operate correctly*
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This is an internal LAMMPS error. Please report it to the
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developers.
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*Atom sorting has bin size = 0.0*
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The neighbor cutoff is being used as the bin size, but it is zero.
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Thus you must explicitly list a bin size in the atom_modify sort
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command or turn off sorting.
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*Atom style hybrid cannot have hybrid as an argument*
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Self-explanatory.
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*Atom style hybrid cannot use same atom style twice*
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Self-explanatory.
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*Atom style template molecule must have atom types*
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The defined molecule(s) does not specify atom types.
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*Atom style was redefined after using fix property/atom*
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This is not allowed.
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*Atom type must be zero in fix gcmc mol command*
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Self-explanatory.
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*Atom vector in equal-style variable formula*
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Atom vectors generate one value per atom which is not allowed
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in an equal-style variable.
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*Atom-style variable in equal-style variable formula*
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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.
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*Atom_modify id command after simulation box is defined*
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The atom_modify id command cannot be used after a read_data,
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read_restart, or create_box command.
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*Atom_modify map command after simulation box is defined*
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The atom_modify map command cannot be used after a read_data,
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read_restart, or create_box command.
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*Atom_modify sort and first options cannot be used together*
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Self-explanatory.
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*Atom_style command after simulation box is defined*
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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.
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*Atom_style line can only be used in 2d simulations*
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Self-explanatory.
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*Atom_style tri can only be used in 3d simulations*
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Self-explanatory.
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*Atomfile variable could not read values*
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Check the file assigned to the variable.
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*Atomfile variable in equal-style variable formula*
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Self-explanatory.
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*Atomfile-style variable in equal-style variable formula*
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Self-explanatory.
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*Attempt to pop empty stack in fix box/relax*
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Internal LAMMPS error. Please report it to the developers.
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*Attempt to push beyond stack limit in fix box/relax*
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Internal LAMMPS error. Please report it to the developers.
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*Attempting to rescale a 0.0 temperature*
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Cannot rescale a temperature that is already 0.0.
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*Bad FENE bond*
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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.
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*Bad TIP4P angle type for PPPM/TIP4P*
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Specified angle type is not valid.
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*Bad TIP4P angle type for PPPMDisp/TIP4P*
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Specified angle type is not valid.
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*Bad TIP4P bond type for PPPM/TIP4P*
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Specified bond type is not valid.
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*Bad TIP4P bond type for PPPMDisp/TIP4P*
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Specified bond type is not valid.
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*Bad fix ID in fix append/atoms command*
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The value of the fix_id for keyword spatial must start with the suffix
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f_.
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*Bad grid of processors*
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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.
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*Bad kspace_modify kmax/ewald parameter*
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Kspace_modify values for the kmax/ewald keyword must be integers > 0
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*Bad kspace_modify slab parameter*
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Kspace_modify value for the slab/volume keyword must be >= 2.0.
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*Bad matrix inversion in mldivide3*
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This error should not occur unless the matrix is badly formed.
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*Bad principal moments*
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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.
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*Bad quadratic solve for particle/line collision*
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This is an internal error. It should nornally not occur.
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*Bad quadratic solve for particle/tri collision*
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This is an internal error. It should nornally not occur.
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*Bad real space Coulomb cutoff in fix tune/kspace*
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Fix tune/kspace tried to find the optimal real space Coulomb cutoff using
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the Newton-Rhaphson method, but found a non-positive or NaN cutoff
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*Balance command before simulation box is defined*
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The balance command cannot be used before a read_data, read_restart,
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or create_box command.
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*Balance produced bad splits*
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This should not occur. It means two or more cutting plane locations
|
|
are on top of each other or out of order. Report the problem to the
|
|
developers.
|
|
|
|
*Balance rcb cannot be used with comm_style brick*
|
|
Comm_style tiled must be used instead.
|
|
|
|
*Balance shift string is invalid*
|
|
The string can only contain the characters "x", "y", or "z".
|
|
|
|
*Bias compute does not calculate a velocity bias*
|
|
The specified compute must compute a bias for temperature.
|
|
|
|
*Bias compute does not calculate temperature*
|
|
The specified compute must compute temperature.
|
|
|
|
*Bias compute group does not match compute group*
|
|
The specified compute must operate on the same group as the parent
|
|
compute.
|
|
|
|
*Big particle in fix srd cannot be point particle*
|
|
Big particles must be extended spheriods or ellipsoids.
|
|
|
|
*Bigint setting in lmptype.h is invalid*
|
|
Size of bigint is less than size of tagint.
|
|
|
|
*Bigint setting in lmptype.h is not compatible*
|
|
Format of bigint stored in restart file is not consistent with LAMMPS
|
|
version you are running. See the settings in src/lmptype.h
|
|
|
|
*Bitmapped lookup tables require int/float be same size*
|
|
Cannot use pair tables on this machine, because of word sizes. Use
|
|
the pair_modify command with table 0 instead.
|
|
|
|
*Bitmapped table in file does not match requested table*
|
|
Setting for bitmapped table in pair_coeff command must match table
|
|
in file exactly.
|
|
|
|
*Bitmapped table is incorrect length in table file*
|
|
Number of table entries is not a correct power of 2.
|
|
|
|
*Bond and angle potentials must be defined for TIP4P*
|
|
Cannot use TIP4P pair potential unless bond and angle potentials
|
|
are defined.
|
|
|
|
*Bond atom missing in box size check*
|
|
The 2nd atoms needed to compute a particular bond is missing on this
|
|
processor. Typically this is because the pairwise cutoff is set too
|
|
short or the bond has blown apart and an atom is too far away.
|
|
|
|
*Bond atom missing in delete_bonds*
|
|
The delete_bonds command cannot find one or more atoms in a particular
|
|
bond on a particular processor. The pairwise cutoff is too short or
|
|
the atoms are too far apart to make a valid bond.
|
|
|
|
*Bond atom missing in image check*
|
|
The 2nd atom in a particular bond is missing on this processor.
|
|
Typically this is because the pairwise cutoff is set too short or the
|
|
bond has blown apart and an atom is too far away.
|
|
|
|
*Bond atom missing in set command*
|
|
The set command cannot find one or more atoms in a particular bond on
|
|
a particular processor. The pairwise cutoff is too short or the atoms
|
|
are too far apart to make a valid bond.
|
|
|
|
*Bond atoms %d %d missing on proc %d at step %ld*
|
|
The 2nd atom needed to compute a particular bond is missing on this
|
|
processor. Typically this is because the pairwise cutoff is set too
|
|
short or the bond has blown apart and an atom is too far away.
|
|
|
|
*Bond atoms missing on proc %d at step %ld*
|
|
The 2nd atom needed to compute a particular bond is missing on this
|
|
processor. Typically this is because the pairwise cutoff is set too
|
|
short or the bond has blown apart and an atom is too far away.
|
|
|
|
*Bond coeff for hybrid has invalid style*
|
|
Bond style hybrid uses another bond style as one of its coefficients.
|
|
The bond style used in the bond_coeff command or read from a restart
|
|
file is not recognized.
|
|
|
|
*Bond coeffs are not set*
|
|
No bond coefficients have been assigned in the data file or via the
|
|
bond_coeff command.
|
|
|
|
*Bond extent > half of periodic box length*
|
|
This error was detected by the neigh_modify check yes setting. It is
|
|
an error because the bond atoms are so far apart it is ambiguous how
|
|
it should be defined.
|
|
|
|
*Bond potential must be defined for SHAKE*
|
|
Cannot use fix shake unless bond potential is defined.
|
|
|
|
*Bond style hybrid cannot have hybrid as an argument*
|
|
Self-explanatory.
|
|
|
|
*Bond style hybrid cannot have none as an argument*
|
|
Self-explanatory.
|
|
|
|
*Bond style hybrid cannot use same bond style twice*
|
|
Self-explanatory.
|
|
|
|
*Bond style quartic cannot be used with 3,4-body interactions*
|
|
No angle, dihedral, or improper styles can be defined when using
|
|
bond style quartic.
|
|
|
|
*Bond style quartic cannot be used with atom style template*
|
|
This bond style can change the bond topology which is not
|
|
allowed with this atom style.
|
|
|
|
*Bond style quartic requires special_bonds = 1,1,1*
|
|
This is a restriction of the current bond quartic implementation.
|
|
|
|
*Bond table parameters did not set N*
|
|
List of bond table parameters must include N setting.
|
|
|
|
*Bond table values are not increasing*
|
|
The values in the tabulated file must be monotonically increasing.
|
|
|
|
*BondAngle coeff for hybrid angle has invalid format*
|
|
No "ba" field should appear in data file entry.
|
|
|
|
*BondBond coeff for hybrid angle has invalid format*
|
|
No "bb" field should appear in data file entry.
|
|
|
|
*Bond_coeff command before bond_style is defined*
|
|
Coefficients cannot be set in the data file or via the bond_coeff
|
|
command until an bond_style has been assigned.
|
|
|
|
*Bond_coeff command before simulation box is defined*
|
|
The bond_coeff command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
*Bond_coeff command when no bonds allowed*
|
|
The chosen atom style does not allow for bonds to be defined.
|
|
|
|
*Bond_style command when no bonds allowed*
|
|
The chosen atom style does not allow for bonds to be defined.
|
|
|
|
*Bonds assigned incorrectly*
|
|
Bonds read in from the data file were not assigned correctly to atoms.
|
|
This means there is something invalid about the topology definitions.
|
|
|
|
*Bonds defined but no bond types*
|
|
The data file header lists bonds but no bond types.
|
|
|
|
*Both restart files must use % or neither*
|
|
Self-explanatory.
|
|
|
|
*Both restart files must use MPI-IO or neither*
|
|
Self-explanatory.
|
|
|
|
*Both sides of boundary must be periodic*
|
|
Cannot specify a boundary as periodic only on the lo or hi side. Must
|
|
be periodic on both sides.
|
|
|
|
*Boundary command after simulation box is defined*
|
|
The boundary command cannot be used after a read_data, read_restart,
|
|
or create_box command.
|
|
|
|
*Box bounds are invalid*
|
|
The box boundaries specified in the read_data file are invalid. The
|
|
lo value must be less than the hi value for all 3 dimensions.
|
|
|
|
*Box command after simulation box is defined*
|
|
The box command cannot be used after a read_data, read_restart, or
|
|
create_box command.
|
|
|
|
*CPU neighbor lists must be used for ellipsoid/sphere mix.*
|
|
When using Gay-Berne or RE-squared pair styles with both ellipsoidal and
|
|
spherical particles, the neighbor list must be built on the CPU
|
|
|
|
*Can not specify Pxy/Pxz/Pyz in fix box/relax with non-triclinic box*
|
|
Only triclinic boxes can be used with off-diagonal pressure components.
|
|
See the region prism command for details.
|
|
|
|
*Can not specify Pxy/Pxz/Pyz in fix nvt/npt/nph with non-triclinic box*
|
|
Only triclinic boxes can be used with off-diagonal pressure components.
|
|
See the region prism command for details.
|
|
|
|
*Can only use -plog with multiple partitions*
|
|
Self-explanatory. See doc page discussion of command-line switches.
|
|
|
|
*Can only use -pscreen with multiple partitions*
|
|
Self-explanatory. See doc page discussion of command-line switches.
|
|
|
|
*Can only use Kokkos supported regions with Kokkos package*
|
|
Self-explanatory.
|
|
|
|
*Can only use NEB with 1-processor replicas*
|
|
This is current restriction for NEB as implemented in LAMMPS.
|
|
|
|
*Can only use TAD with 1-processor replicas for NEB*
|
|
This is current restriction for NEB as implemented in LAMMPS.
|
|
|
|
*Cannot (yet) do analytic differentiation with pppm/gpu*
|
|
This is a current restriction of this command.
|
|
|
|
*Cannot (yet) request ghost atoms with Kokkos half neighbor list*
|
|
This feature is not yet supported.
|
|
|
|
*Cannot (yet) use 'electron' units with dipoles*
|
|
This feature is not yet supported.
|
|
|
|
*Cannot (yet) use Ewald with triclinic box and slab correction*
|
|
This feature is not yet supported.
|
|
|
|
*Cannot (yet) use K-space slab correction with compute group/group for triclinic systems*
|
|
This option is not yet supported.
|
|
|
|
*Cannot (yet) use MSM with 2d simulation*
|
|
This feature is not yet supported.
|
|
|
|
*Cannot (yet) use PPPM with triclinic box and TIP4P*
|
|
This feature is not yet supported.
|
|
|
|
*Cannot (yet) use PPPM with triclinic box and kspace_modify diff ad*
|
|
This feature is not yet supported.
|
|
|
|
*Cannot (yet) use PPPM with triclinic box and slab correction*
|
|
This feature is not yet supported.
|
|
|
|
*Cannot (yet) use kspace slab correction with long-range dipoles and non-neutral systems or per-atom energy*
|
|
This feature is not yet supported.
|
|
|
|
*Cannot (yet) use kspace_modify diff ad with compute group/group*
|
|
This option is not yet supported.
|
|
|
|
*Cannot (yet) use kspace_style pppm/stagger with triclinic systems*
|
|
This feature is not yet supported.
|
|
|
|
*Cannot (yet) use molecular templates with Kokkos*
|
|
Self-explanatory.
|
|
|
|
*Cannot (yet) use respa with Kokkos*
|
|
Self-explanatory.
|
|
|
|
*Cannot (yet) use rigid bodies with fix deform and Kokkos*
|
|
Self-explanatory.
|
|
|
|
*Cannot (yet) use rigid bodies with fix nh and Kokkos*
|
|
Self-explanatory.
|
|
|
|
*Cannot (yet) use single precision with MSM (remove -DFFT_SINGLE from Makefile and recompile)*
|
|
Single precision cannot be used with MSM.
|
|
|
|
*Cannot add atoms to fix move variable*
|
|
Atoms can not be added afterwards to this fix option.
|
|
|
|
*Cannot append atoms to a triclinic box*
|
|
The simulation box must be defined with edges alligned with the
|
|
Cartesian axes.
|
|
|
|
*Cannot balance in z dimension for 2d simulation*
|
|
Self-explanatory.
|
|
|
|
*Cannot change box ortho/triclinic with certain fixes defined*
|
|
This is because those fixes store the shape of the box. You need to
|
|
use unfix to discard the fix, change the box, then redefine a new
|
|
fix.
|
|
|
|
*Cannot change box ortho/triclinic with dumps defined*
|
|
This is because some dumps store the shape of the box. You need to
|
|
use undump to discard the dump, change the box, then redefine a new
|
|
dump.
|
|
|
|
*Cannot change box tilt factors for orthogonal box*
|
|
Cannot use tilt factors unless the simulation box is non-orthogonal.
|
|
|
|
*Cannot change box to orthogonal when tilt is non-zero*
|
|
Self-explanatory.
|
|
|
|
*Cannot change box z boundary to nonperiodic for a 2d simulation*
|
|
Self-explanatory.
|
|
|
|
*Cannot change dump_modify every for dump dcd*
|
|
The frequency of writing dump dcd snapshots cannot be changed.
|
|
|
|
*Cannot change dump_modify every for dump xtc*
|
|
The frequency of writing dump xtc snapshots cannot be changed.
|
|
|
|
*Cannot change timestep once fix srd is setup*
|
|
This is because various SRD properties depend on the timestep
|
|
size.
|
|
|
|
*Cannot change timestep with fix pour*
|
|
This is because fix pour pre-computes the time delay for particles to
|
|
fall out of the insertion volume due to gravity.
|
|
|
|
*Cannot change to comm_style brick from tiled layout*
|
|
Self-explanatory.
|
|
|
|
*Cannot change_box after reading restart file with per-atom info*
|
|
This is because the restart file info cannot be migrated with the
|
|
atoms. You can get around this by performing a 0-timestep run which
|
|
will assign the restart file info to actual atoms.
|
|
|
|
*Cannot change_box in xz or yz for 2d simulation*
|
|
Self-explanatory.
|
|
|
|
*Cannot change_box in z dimension for 2d simulation*
|
|
Self-explanatory.
|
|
|
|
*Cannot clear group all*
|
|
This operation is not allowed.
|
|
|
|
*Cannot close restart file - MPI error: %s*
|
|
This error was generated by MPI when reading/writing an MPI-IO restart
|
|
file.
|
|
|
|
*Cannot compute initial g_ewald_disp*
|
|
LAMMPS failed to compute an initial guess for the PPPM_disp g_ewald_6
|
|
factor that partitions the computation between real space and k-space
|
|
for Disptersion interactions.
|
|
|
|
*Cannot create an atom map unless atoms have IDs*
|
|
The simulation requires a mapping from global atom IDs to local atoms,
|
|
but the atoms that have been defined have no IDs.
|
|
|
|
*Cannot create atoms with undefined lattice*
|
|
Must use the lattice command before using the create_atoms
|
|
command.
|
|
|
|
*Cannot create/grow a vector/array of pointers for %s*
|
|
LAMMPS code is making an illegal call to the templated memory
|
|
allocaters, to create a vector or array of pointers.
|
|
|
|
*Cannot create_atoms after reading restart file with per-atom info*
|
|
The per-atom info was stored to be used when by a fix that you may
|
|
re-define. If you add atoms before re-defining the fix, then there
|
|
will not be a correct amount of per-atom info.
|
|
|
|
*Cannot create_box after simulation box is defined*
|
|
A simulation box can only be defined once.
|
|
|
|
*Cannot currently use pair reax with pair hybrid*
|
|
This is not yet supported.
|
|
|
|
*Cannot currently use pppm/gpu with fix balance.*
|
|
Self-explanatory.
|
|
|
|
*Cannot delete group all*
|
|
Self-explanatory.
|
|
|
|
*Cannot delete group currently used by a compute*
|
|
Self-explanatory.
|
|
|
|
*Cannot delete group currently used by a dump*
|
|
Self-explanatory.
|
|
|
|
*Cannot delete group currently used by a fix*
|
|
Self-explanatory.
|
|
|
|
*Cannot delete group currently used by atom_modify first*
|
|
Self-explanatory.
|
|
|
|
*Cannot delete_atoms bond yes for non-molecular systems*
|
|
Self-explanatory.
|
|
|
|
*Cannot displace_atoms after reading restart file with per-atom info*
|
|
This is because the restart file info cannot be migrated with the
|
|
atoms. You can get around this by performing a 0-timestep run which
|
|
will assign the restart file info to actual atoms.
|
|
|
|
*Cannot do GCMC on atoms in atom_modify first group*
|
|
This is a restriction due to the way atoms are organized in a list to
|
|
enable the atom_modify first command.
|
|
|
|
*Cannot do atom/swap on atoms in atom_modify first group*
|
|
This is a restriction due to the way atoms are organized in a list to
|
|
enable the atom_modify first command.
|
|
|
|
*Cannot dump sort on atom IDs with no atom IDs defined*
|
|
Self-explanatory.
|
|
|
|
*Cannot dump sort when multiple dump files are written*
|
|
In this mode, each processor dumps its atoms to a file, so
|
|
no sorting is allowed.
|
|
|
|
*Cannot embed Python when also extending Python with LAMMPS*
|
|
When running LAMMPS via Python through the LAMMPS library interface
|
|
you cannot also user the input script python command.
|
|
|
|
*Cannot evaporate atoms in atom_modify first group*
|
|
This is a restriction due to the way atoms are organized in
|
|
a list to enable the atom_modify first command.
|
|
|
|
*Cannot find create_bonds group ID*
|
|
Self-explanatory.
|
|
|
|
*Cannot find delete_bonds group ID*
|
|
Group ID used in the delete_bonds command does not exist.
|
|
|
|
*Cannot find specified group ID for core particles*
|
|
Self-explanatory.
|
|
|
|
*Cannot find specified group ID for shell particles*
|
|
Self-explanatory.
|
|
|
|
*Cannot have both pair_modify shift and tail set to yes*
|
|
These 2 options are contradictory.
|
|
|
|
*Cannot intersect groups using a dynamic group*
|
|
This operation is not allowed.
|
|
|
|
*Cannot mix molecular and molecule template atom styles*
|
|
Self-explanatory.
|
|
|
|
*Cannot open -reorder file*
|
|
Self-explanatory.
|
|
|
|
*Cannot open ADP potential file %s*
|
|
The specified ADP potential file cannot be opened. Check that the
|
|
path and name are correct.
|
|
|
|
*Cannot open AIREBO potential file %s*
|
|
The specified AIREBO potential file cannot be opened. Check that the
|
|
path and name are correct.
|
|
|
|
*Cannot open BOP potential file %s*
|
|
The specified BOP potential file cannot be opened. Check that the
|
|
path and name are correct.
|
|
|
|
*Cannot open COMB potential file %s*
|
|
The specified COMB potential file cannot be opened. Check that the
|
|
path and name are correct.
|
|
|
|
*Cannot open COMB3 lib.comb3 file*
|
|
The COMB3 library file cannot be opened. Check that the path and name
|
|
are correct.
|
|
|
|
*Cannot open COMB3 potential file %s*
|
|
The specified COMB3 potential file cannot be opened. Check that the
|
|
path and name are correct.
|
|
|
|
*Cannot open EAM potential file %s*
|
|
The specified EAM potential file cannot be opened. Check that the
|
|
path and name are correct.
|
|
|
|
*Cannot open EIM potential file %s*
|
|
The specified EIM potential file cannot be opened. Check that the
|
|
path and name are correct.
|
|
|
|
*Cannot open LCBOP potential file %s*
|
|
The specified LCBOP potential file cannot be opened. Check that the
|
|
path and name are correct.
|
|
|
|
*Cannot open MEAM potential file %s*
|
|
The specified MEAM potential file cannot be opened. Check that the
|
|
path and name are correct.
|
|
|
|
*Cannot open SNAP coefficient file %s*
|
|
The specified SNAP coefficient file cannot be opened. Check that the
|
|
path and name are correct.
|
|
|
|
*Cannot open SNAP parameter file %s*
|
|
The specified SNAP parameter file cannot be opened. Check that the
|
|
path and name are correct.
|
|
|
|
*Cannot open Stillinger-Weber potential file %s*
|
|
The specified SW potential file cannot be opened. Check that the path
|
|
and name are correct.
|
|
|
|
*Cannot open Tersoff potential file %s*
|
|
The specified potential file cannot be opened. Check that the path
|
|
and name are correct.
|
|
|
|
*Cannot open Vashishta potential file %s*
|
|
The specified Vashishta potential file cannot be opened. Check that the path
|
|
and name are correct.
|
|
|
|
*Cannot open balance output file*
|
|
Self-explanatory.
|
|
|
|
*Cannot open coul/streitz potential file %s*
|
|
The specified coul/streitz potential file cannot be opened. Check
|
|
that the path and name are correct.
|
|
|
|
*Cannot open custom file*
|
|
Self-explanatory.
|
|
|
|
*Cannot open data file %s*
|
|
The specified file cannot be opened. Check that the path and name are
|
|
correct.
|
|
|
|
*Cannot open dir to search for restart file*
|
|
Using a "*" in the name of the restart file will open the current
|
|
directory to search for matching file names.
|
|
|
|
*Cannot open dump file*
|
|
Self-explanatory.
|
|
|
|
*Cannot open dump file %s*
|
|
The output file for the dump command cannot be opened. Check that the
|
|
path and name are correct.
|
|
|
|
*Cannot open file %s*
|
|
The specified file cannot be opened. Check that the path and name are
|
|
correct. If the file is a compressed file, also check that the gzip
|
|
executable can be found and run.
|
|
|
|
*Cannot open file variable file %s*
|
|
The specified file cannot be opened. Check that the path and name are
|
|
correct.
|
|
|
|
*Cannot open fix ave/chunk file %s*
|
|
The specified file cannot be opened. Check that the path and name are
|
|
correct.
|
|
|
|
*Cannot open fix ave/correlate file %s*
|
|
The specified file cannot be opened. Check that the path and name are
|
|
correct.
|
|
|
|
*Cannot open fix ave/histo file %s*
|
|
The specified file cannot be opened. Check that the path and name are
|
|
correct.
|
|
|
|
*Cannot open fix ave/spatial file %s*
|
|
The specified file cannot be opened. Check that the path and name are
|
|
correct.
|
|
|
|
*Cannot open fix ave/time file %s*
|
|
The specified file cannot be opened. Check that the path and name are
|
|
correct.
|
|
|
|
*Cannot open fix balance output file*
|
|
Self-explanatory.
|
|
|
|
*Cannot open fix poems file %s*
|
|
The specified file cannot be opened. Check that the path and name are
|
|
correct.
|
|
|
|
*Cannot open fix print file %s*
|
|
The output file generated by the fix print command cannot be opened
|
|
|
|
*Cannot open fix qeq parameter file %s*
|
|
The specified file cannot be opened. Check that the path and name are
|
|
correct.
|
|
|
|
*Cannot open fix qeq/comb file %s*
|
|
The output file for the fix qeq/combs command cannot be opened.
|
|
Check that the path and name are correct.
|
|
|
|
*Cannot open fix reax/bonds file %s*
|
|
The output file for the fix reax/bonds command cannot be opened.
|
|
Check that the path and name are correct.
|
|
|
|
*Cannot open fix rigid infile %s*
|
|
The specified file cannot be opened. Check that the path and name are
|
|
correct.
|
|
|
|
*Cannot open fix rigid restart file %s*
|
|
The specified file cannot be opened. Check that the path and name are
|
|
correct.
|
|
|
|
*Cannot open fix rigid/small infile %s*
|
|
The specified file cannot be opened. Check that the path and name are
|
|
correct.
|
|
|
|
*Cannot open fix tmd file %s*
|
|
The output file for the fix tmd command cannot be opened. Check that
|
|
the path and name are correct.
|
|
|
|
*Cannot open fix ttm file %s*
|
|
The output file for the fix ttm command cannot be opened. Check that
|
|
the path and name are correct.
|
|
|
|
*Cannot open gzipped file*
|
|
LAMMPS was compiled without support for reading and writing gzipped
|
|
files through a pipeline to the gzip program with -DLAMMPS_GZIP.
|
|
|
|
*Cannot open input script %s*
|
|
Self-explanatory.
|
|
|
|
*Cannot open log.cite file*
|
|
This file is created when you use some LAMMPS features, to indicate
|
|
what paper you should cite on behalf of those who implemented
|
|
the feature. Check that you have write priveleges into the directory
|
|
you are running in.
|
|
|
|
*Cannot open log.lammps for writing*
|
|
The default LAMMPS log file cannot be opened. Check that the
|
|
directory you are running in allows for files to be created.
|
|
|
|
*Cannot open logfile*
|
|
The LAMMPS log file named in a command-line argument cannot be opened.
|
|
Check that the path and name are correct.
|
|
|
|
*Cannot open logfile %s*
|
|
The LAMMPS log file specified in the input script cannot be opened.
|
|
Check that the path and name are correct.
|
|
|
|
*Cannot open molecule file %s*
|
|
The specified file cannot be opened. Check that the path and name are
|
|
correct.
|
|
|
|
*Cannot open nb3b/harmonic potential file %s*
|
|
The specified potential file cannot be opened. Check that the path
|
|
and name are correct.
|
|
|
|
*Cannot open pair_write file*
|
|
The specified output file for pair energies and forces cannot be
|
|
opened. Check that the path and name are correct.
|
|
|
|
*Cannot open polymorphic potential file %s*
|
|
The specified polymorphic potential file cannot be opened. Check that
|
|
the path and name are correct.
|
|
|
|
*Cannot open print file %s*
|
|
Self-explanatory.
|
|
|
|
*Cannot open processors output file*
|
|
Self-explanatory.
|
|
|
|
*Cannot open restart file %s*
|
|
Self-explanatory.
|
|
|
|
*Cannot open restart file for reading - MPI error: %s*
|
|
This error was generated by MPI when reading/writing an MPI-IO restart
|
|
file.
|
|
|
|
*Cannot open restart file for writing - MPI error: %s*
|
|
This error was generated by MPI when reading/writing an MPI-IO restart
|
|
file.
|
|
|
|
*Cannot open screen file*
|
|
The screen file specified as a command-line argument cannot be
|
|
opened. Check that the directory you are running in allows for files
|
|
to be created.
|
|
|
|
*Cannot open temporary file for world counter.*
|
|
Self-explanatory.
|
|
|
|
*Cannot open universe log file*
|
|
For a multi-partition run, the master log file cannot be opened.
|
|
Check that the directory you are running in allows for files to be
|
|
created.
|
|
|
|
*Cannot open universe screen file*
|
|
For a multi-partition run, the master screen file cannot be opened.
|
|
Check that the directory you are running in allows for files to be
|
|
created.
|
|
|
|
*Cannot read from restart file - MPI error: %s*
|
|
This error was generated by MPI when reading/writing an MPI-IO restart
|
|
file.
|
|
|
|
*Cannot read_data without add keyword after simulation box is defined*
|
|
Self-explanatory.
|
|
|
|
*Cannot read_restart after simulation box is defined*
|
|
The read_restart command cannot be used after a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
*Cannot redefine variable as a different style*
|
|
An equal-style variable can be re-defined but only if it was
|
|
originally an equal-style variable.
|
|
|
|
*Cannot replicate 2d simulation in z dimension*
|
|
The replicate command cannot replicate a 2d simulation in the z
|
|
dimension.
|
|
|
|
*Cannot replicate with fixes that store atom quantities*
|
|
Either fixes are defined that create and store atom-based vectors or a
|
|
restart file was read which included atom-based vectors for fixes.
|
|
The replicate command cannot duplicate that information for new atoms.
|
|
You should use the replicate command before fixes are applied to the
|
|
system.
|
|
|
|
*Cannot reset timestep with a dynamic region defined*
|
|
Dynamic regions (see the region command) have a time dependence.
|
|
Thus you cannot change the timestep when one or more of these
|
|
are defined.
|
|
|
|
*Cannot reset timestep with a time-dependent fix defined*
|
|
You cannot reset the timestep when a fix that keeps track of elapsed
|
|
time is in place.
|
|
|
|
*Cannot run 2d simulation with nonperiodic Z dimension*
|
|
Use the boundary command to make the z dimension periodic in order to
|
|
run a 2d simulation.
|
|
|
|
*Cannot set bond topology types for atom style template*
|
|
The bond, angle, etc types cannot be changed for this atom style since
|
|
they are static settings in the molecule template files.
|
|
|
|
*Cannot set both respa pair and inner/middle/outer*
|
|
In the rRESPA integrator, you must compute pairwise potentials either
|
|
all together (pair), or in pieces (inner/middle/outer). You can't do
|
|
both.
|
|
|
|
*Cannot set cutoff/multi before simulation box is defined*
|
|
Self-explanatory.
|
|
|
|
*Cannot set dpd/theta for this atom style*
|
|
Self-explanatory.
|
|
|
|
*Cannot set dump_modify flush for dump xtc*
|
|
Self-explanatory.
|
|
|
|
*Cannot set mass for this atom style*
|
|
This atom style does not support mass settings for each atom type.
|
|
Instead they are defined on a per-atom basis in the data file.
|
|
|
|
*Cannot set meso/cv for this atom style*
|
|
Self-explanatory.
|
|
|
|
*Cannot set meso/e for this atom style*
|
|
Self-explanatory.
|
|
|
|
*Cannot set meso/rho for this atom style*
|
|
Self-explanatory.
|
|
|
|
*Cannot set non-zero image flag for non-periodic dimension*
|
|
Self-explanatory.
|
|
|
|
*Cannot set non-zero z velocity for 2d simulation*
|
|
Self-explanatory.
|
|
|
|
*Cannot set quaternion for atom that has none*
|
|
Self-explanatory.
|
|
|
|
*Cannot set quaternion with xy components for 2d system*
|
|
Self-explanatory.
|
|
|
|
*Cannot set respa hybrid and any of pair/inner/middle/outer*
|
|
In the rRESPA integrator, you must compute pairwise potentials either
|
|
all together (pair), with different cutoff regions (inner/middle/outer),
|
|
or per hybrid sub-style (hybrid). You cannot mix those.
|
|
|
|
*Cannot set respa middle without inner/outer*
|
|
In the rRESPA integrator, you must define both a inner and outer
|
|
setting in order to use a middle setting.
|
|
|
|
*Cannot set restart file size - MPI error: %s*
|
|
This error was generated by MPI when reading/writing an MPI-IO restart
|
|
file.
|
|
|
|
*Cannot set smd/contact/radius for this atom style*
|
|
Self-explanatory.
|
|
|
|
*Cannot set smd/mass/density for this atom style*
|
|
Self-explanatory.
|
|
|
|
*Cannot set temperature for fix rigid/nph*
|
|
The temp keyword cannot be specified.
|
|
|
|
*Cannot set theta for atom that is not a line*
|
|
Self-explanatory.
|
|
|
|
*Cannot set this attribute for this atom style*
|
|
The attribute being set does not exist for the defined atom style.
|
|
|
|
*Cannot set variable z velocity for 2d simulation*
|
|
Self-explanatory.
|
|
|
|
*Cannot skew triclinic box in z for 2d simulation*
|
|
Self-explanatory.
|
|
|
|
*Cannot subtract groups using a dynamic group*
|
|
This operation is not allowed.
|
|
|
|
*Cannot union groups using a dynamic group*
|
|
This operation is not allowed.
|
|
|
|
*Cannot use -cuda on and -kokkos on together*
|
|
This is not allowed since both packages can use GPUs.
|
|
|
|
*Cannot use -cuda on without USER-CUDA installed*
|
|
The USER-CUDA package must be installed via "make yes-user-cuda"
|
|
before LAMMPS is built.
|
|
|
|
*Cannot use -kokkos on without KOKKOS installed*
|
|
Self-explanatory.
|
|
|
|
*Cannot use -reorder after -partition*
|
|
Self-explanatory. See doc page discussion of command-line switches.
|
|
|
|
*Cannot use Ewald with 2d simulation*
|
|
The kspace style ewald cannot be used in 2d simulations. You can use
|
|
2d Ewald in a 3d simulation; see the kspace_modify command.
|
|
|
|
*Cannot use Ewald/disp solver on system with no charge, dipole, or LJ particles*
|
|
No atoms in system have a non-zero charge or dipole, or are LJ
|
|
particles. Change charges/dipoles or change options of the kspace
|
|
solver/pair style.
|
|
|
|
*Cannot use EwaldDisp with 2d simulation*
|
|
This is a current restriction of this command.
|
|
|
|
*Cannot use GPU package with USER-CUDA package enabled*
|
|
You cannot use both the GPU and USER-CUDA packages
|
|
together. Use one or the other.
|
|
|
|
*Cannot use Kokkos pair style with rRESPA inner/middle*
|
|
Self-explanatory.
|
|
|
|
*Cannot use NEB unless atom map exists*
|
|
Use the atom_modify command to create an atom map.
|
|
|
|
*Cannot use NEB with a single replica*
|
|
Self-explanatory.
|
|
|
|
*Cannot use NEB with atom_modify sort enabled*
|
|
This is current restriction for NEB implemented in LAMMPS.
|
|
|
|
*Cannot use PPPM with 2d simulation*
|
|
The kspace style pppm cannot be used in 2d simulations. You can use
|
|
2d PPPM in a 3d simulation; see the kspace_modify command.
|
|
|
|
*Cannot use PPPMDisp with 2d simulation*
|
|
The kspace style pppm/disp cannot be used in 2d simulations. You can
|
|
use 2d pppm/disp in a 3d simulation; see the kspace_modify command.
|
|
|
|
*Cannot use PRD with a changing box*
|
|
The current box dimensions are not copied between replicas
|
|
|
|
*Cannot use PRD with a time-dependent fix defined*
|
|
PRD alters the timestep in ways that will mess up these fixes.
|
|
|
|
*Cannot use PRD with a time-dependent region defined*
|
|
PRD alters the timestep in ways that will mess up these regions.
|
|
|
|
*Cannot use PRD with atom_modify sort enabled*
|
|
This is a current restriction of PRD. You must turn off sorting,
|
|
which is enabled by default, via the atom_modify command.
|
|
|
|
*Cannot use PRD with multi-processor replicas unless atom map exists*
|
|
Use the atom_modify command to create an atom map.
|
|
|
|
*Cannot use TAD unless atom map exists for NEB*
|
|
See atom_modify map command to set this.
|
|
|
|
*Cannot use TAD with a single replica for NEB*
|
|
NEB requires multiple replicas.
|
|
|
|
*Cannot use TAD with atom_modify sort enabled for NEB*
|
|
This is a current restriction of NEB.
|
|
|
|
*Cannot use a damped dynamics min style with fix box/relax*
|
|
This is a current restriction in LAMMPS. Use another minimizer
|
|
style.
|
|
|
|
*Cannot use a damped dynamics min style with per-atom DOF*
|
|
This is a current restriction in LAMMPS. Use another minimizer
|
|
style.
|
|
|
|
*Cannot use append/atoms in periodic dimension*
|
|
The boundary style of the face where atoms are added can not be of
|
|
type p (periodic).
|
|
|
|
*Cannot use atomfile-style variable unless atom map exists*
|
|
Self-explanatory. See the atom_modify command to create a map.
|
|
|
|
*Cannot use both com and bias with compute temp/chunk*
|
|
Self-explanatory.
|
|
|
|
*Cannot use chosen neighbor list style with buck/coul/cut/kk*
|
|
Self-explanatory.
|
|
|
|
*Cannot use chosen neighbor list style with buck/coul/long/kk*
|
|
Self-explanatory.
|
|
|
|
*Cannot use chosen neighbor list style with buck/kk*
|
|
That style is not supported by Kokkos.
|
|
|
|
*Cannot use chosen neighbor list style with coul/cut/kk*
|
|
That style is not supported by Kokkos.
|
|
|
|
*Cannot use chosen neighbor list style with coul/debye/kk*
|
|
Self-explanatory.
|
|
|
|
*Cannot use chosen neighbor list style with coul/dsf/kk*
|
|
That style is not supported by Kokkos.
|
|
|
|
*Cannot use chosen neighbor list style with coul/wolf/kk*
|
|
That style is not supported by Kokkos.
|
|
|
|
*Cannot use chosen neighbor list style with lj/charmm/coul/charmm/implicit/kk*
|
|
Self-explanatory.
|
|
|
|
*Cannot use chosen neighbor list style with lj/charmm/coul/charmm/kk*
|
|
Self-explanatory.
|
|
|
|
*Cannot use chosen neighbor list style with lj/charmm/coul/long/kk*
|
|
Self-explanatory.
|
|
|
|
*Cannot use chosen neighbor list style with lj/class2/coul/cut/kk*
|
|
Self-explanatory.
|
|
|
|
*Cannot use chosen neighbor list style with lj/class2/coul/long/kk*
|
|
Self-explanatory.
|
|
|
|
*Cannot use chosen neighbor list style with lj/class2/kk*
|
|
Self-explanatory.
|
|
|
|
*Cannot use chosen neighbor list style with lj/cut/coul/cut/kk*
|
|
That style is not supported by Kokkos.
|
|
|
|
*Cannot use chosen neighbor list style with lj/cut/coul/debye/kk*
|
|
Self-explanatory.
|
|
|
|
*Cannot use chosen neighbor list style with lj/cut/coul/long/kk*
|
|
That style is not supported by Kokkos.
|
|
|
|
*Cannot use chosen neighbor list style with lj/cut/kk*
|
|
That style is not supported by Kokkos.
|
|
|
|
*Cannot use chosen neighbor list style with lj/expand/kk*
|
|
Self-explanatory.
|
|
|
|
*Cannot use chosen neighbor list style with lj/gromacs/coul/gromacs/kk*
|
|
Self-explanatory.
|
|
|
|
*Cannot use chosen neighbor list style with lj/gromacs/kk*
|
|
Self-explanatory.
|
|
|
|
*Cannot use chosen neighbor list style with lj/sdk/kk*
|
|
That style is not supported by Kokkos.
|
|
|
|
*Cannot use chosen neighbor list style with pair eam/kk*
|
|
That style is not supported by Kokkos.
|
|
|
|
*Cannot use chosen neighbor list style with pair eam/kk/alloy*
|
|
Self-explanatory.
|
|
|
|
*Cannot use chosen neighbor list style with pair eam/kk/fs*
|
|
Self-explanatory.
|
|
|
|
*Cannot use chosen neighbor list style with pair sw/kk*
|
|
Self-explanatory.
|
|
|
|
*Cannot use chosen neighbor list style with tersoff/kk*
|
|
Self-explanatory.
|
|
|
|
*Cannot use chosen neighbor list style with tersoff/zbl/kk*
|
|
Self-explanatory.
|
|
|
|
*Cannot use compute chunk/atom bin z for 2d model*
|
|
Self-explanatory.
|
|
|
|
*Cannot use compute cluster/atom unless atoms have IDs*
|
|
Atom IDs are used to identify clusters.
|
|
|
|
*Cannot use create_atoms rotate unless single style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use create_bonds unless atoms have IDs*
|
|
This command requires a mapping from global atom IDs to local atoms,
|
|
but the atoms that have been defined have no IDs.
|
|
|
|
*Cannot use create_bonds with non-molecular system*
|
|
Self-explanatory.
|
|
|
|
*Cannot use cwiggle in variable formula between runs*
|
|
This is a function of elapsed time.
|
|
|
|
*Cannot use delete_atoms bond yes with atom_style template*
|
|
This is because the bonds for that atom style are hardwired in the
|
|
molecule template.
|
|
|
|
*Cannot use delete_atoms unless atoms have IDs*
|
|
Your atoms do not have IDs, so the delete_atoms command cannot be
|
|
used.
|
|
|
|
*Cannot use delete_bonds with non-molecular system*
|
|
Your choice of atom style does not have bonds.
|
|
|
|
*Cannot use dump_modify fileper without % in dump file name*
|
|
Self-explanatory.
|
|
|
|
*Cannot use dump_modify nfile without % in dump file name*
|
|
Self-explanatory.
|
|
|
|
*Cannot use dynamic group with fix adapt atom*
|
|
This is not yet supported.
|
|
|
|
*Cannot use fix TMD unless atom map exists*
|
|
Using this fix requires the ability to lookup an atom index, which is
|
|
provided by an atom map. An atom map does not exist (by default) for
|
|
non-molecular problems. Using the atom_modify map command will force
|
|
an atom map to be created.
|
|
|
|
*Cannot use fix ave/spatial z for 2 dimensional model*
|
|
Self-explanatory.
|
|
|
|
*Cannot use fix bond/break with non-molecular systems*
|
|
Only systems with bonds that can be changed can be used. Atom_style
|
|
template does not qualify.
|
|
|
|
*Cannot use fix bond/create with non-molecular systems*
|
|
Only systems with bonds that can be changed can be used. Atom_style
|
|
template does not qualify.
|
|
|
|
*Cannot use fix bond/swap with non-molecular systems*
|
|
Only systems with bonds that can be changed can be used. Atom_style
|
|
template does not qualify.
|
|
|
|
*Cannot use fix box/relax on a 2nd non-periodic dimension*
|
|
When specifying an off-diagonal pressure component, the 2nd of the two
|
|
dimensions must be periodic. E.g. if the xy component is specified,
|
|
then the y dimension must be periodic.
|
|
|
|
*Cannot use fix box/relax on a non-periodic dimension*
|
|
When specifying a diagonal pressure component, the dimension must be
|
|
periodic.
|
|
|
|
*Cannot use fix box/relax with both relaxation and scaling on a tilt factor*
|
|
When specifying scaling on a tilt factor component, that component can not
|
|
also be controlled by the barostat. E.g. if scalexy yes is specified and
|
|
also keyword tri or xy, this is wrong.
|
|
|
|
*Cannot use fix box/relax with tilt factor scaling on a 2nd non-periodic dimension*
|
|
When specifying scaling on a tilt factor component, the 2nd of the two
|
|
dimensions must be periodic. E.g. if the xy component is specified,
|
|
then the y dimension must be periodic.
|
|
|
|
*Cannot use fix deform on a shrink-wrapped boundary*
|
|
The x, y, z options cannot be applied to shrink-wrapped
|
|
dimensions.
|
|
|
|
*Cannot use fix deform tilt on a shrink-wrapped 2nd dim*
|
|
This is because the shrink-wrapping will change the value
|
|
of the strain implied by the tilt factor.
|
|
|
|
*Cannot use fix deform trate on a box with zero tilt*
|
|
The trate style alters the current strain.
|
|
|
|
*Cannot use fix deposit rigid and not molecule*
|
|
Self-explanatory.
|
|
|
|
*Cannot use fix deposit rigid and shake*
|
|
These two attributes are conflicting.
|
|
|
|
*Cannot use fix deposit shake and not molecule*
|
|
Self-explanatory.
|
|
|
|
*Cannot use fix enforce2d with 3d simulation*
|
|
Self-explanatory.
|
|
|
|
*Cannot use fix gcmc in a 2d simulation*
|
|
Fix gcmc is set up to run in 3d only. No 2d simulations with fix gcmc
|
|
are allowed.
|
|
|
|
*Cannot use fix gcmc shake and not molecule*
|
|
Self-explanatory.
|
|
|
|
*Cannot use fix msst without per-type mass defined*
|
|
Self-explanatory.
|
|
|
|
*Cannot use fix npt and fix deform on same component of stress tensor*
|
|
This would be changing the same box dimension twice.
|
|
|
|
*Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension*
|
|
When specifying an off-diagonal pressure component, the 2nd of the two
|
|
dimensions must be periodic. E.g. if the xy component is specified,
|
|
then the y dimension must be periodic.
|
|
|
|
*Cannot use fix nvt/npt/nph on a non-periodic dimension*
|
|
When specifying a diagonal pressure component, the dimension must be
|
|
periodic.
|
|
|
|
*Cannot use fix nvt/npt/nph with both xy dynamics and xy scaling*
|
|
Self-explanatory.
|
|
|
|
*Cannot use fix nvt/npt/nph with both xz dynamics and xz scaling*
|
|
Self-explanatory.
|
|
|
|
*Cannot use fix nvt/npt/nph with both yz dynamics and yz scaling*
|
|
Self-explanatory.
|
|
|
|
*Cannot use fix nvt/npt/nph with xy scaling when y is non-periodic dimension*
|
|
The 2nd dimension in the barostatted tilt factor must be periodic.
|
|
|
|
*Cannot use fix nvt/npt/nph with xz scaling when z is non-periodic dimension*
|
|
The 2nd dimension in the barostatted tilt factor must be periodic.
|
|
|
|
*Cannot use fix nvt/npt/nph with yz scaling when z is non-periodic dimension*
|
|
The 2nd dimension in the barostatted tilt factor must be periodic.
|
|
|
|
*Cannot use fix pour rigid and not molecule*
|
|
Self-explanatory.
|
|
|
|
*Cannot use fix pour rigid and shake*
|
|
These two attributes are conflicting.
|
|
|
|
*Cannot use fix pour shake and not molecule*
|
|
Self-explanatory.
|
|
|
|
*Cannot use fix pour with triclinic box*
|
|
This option is not yet supported.
|
|
|
|
*Cannot use fix press/berendsen and fix deform on same component of stress tensor*
|
|
These commands both change the box size/shape, so you cannot use both
|
|
together.
|
|
|
|
*Cannot use fix press/berendsen on a non-periodic dimension*
|
|
Self-explanatory.
|
|
|
|
*Cannot use fix press/berendsen with triclinic box*
|
|
Self-explanatory.
|
|
|
|
*Cannot use fix reax/bonds without pair_style reax*
|
|
Self-explantory.
|
|
|
|
*Cannot use fix rigid npt/nph and fix deform on same component of stress tensor*
|
|
This would be changing the same box dimension twice.
|
|
|
|
*Cannot use fix rigid npt/nph on a non-periodic dimension*
|
|
When specifying a diagonal pressure component, the dimension must be
|
|
periodic.
|
|
|
|
*Cannot use fix rigid/small npt/nph on a non-periodic dimension*
|
|
When specifying a diagonal pressure component, the dimension must be
|
|
periodic.
|
|
|
|
*Cannot use fix shake with non-molecular system*
|
|
Your choice of atom style does not have bonds.
|
|
|
|
*Cannot use fix ttm with 2d simulation*
|
|
This is a current restriction of this fix due to the grid it creates.
|
|
|
|
*Cannot use fix ttm with triclinic box*
|
|
This is a current restriction of this fix due to the grid it creates.
|
|
|
|
*Cannot use fix tune/kspace without a kspace style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use fix tune/kspace without a pair style*
|
|
This fix (tune/kspace) can only be used when a pair style has been specified.
|
|
|
|
*Cannot use fix wall in periodic dimension*
|
|
Self-explanatory.
|
|
|
|
*Cannot use fix wall zlo/zhi for a 2d simulation*
|
|
Self-explanatory.
|
|
|
|
*Cannot use fix wall/reflect in periodic dimension*
|
|
Self-explanatory.
|
|
|
|
*Cannot use fix wall/reflect zlo/zhi for a 2d simulation*
|
|
Self-explanatory.
|
|
|
|
*Cannot use fix wall/srd in periodic dimension*
|
|
Self-explanatory.
|
|
|
|
*Cannot use fix wall/srd more than once*
|
|
Nor is their a need to since multiple walls can be specified
|
|
in one command.
|
|
|
|
*Cannot use fix wall/srd without fix srd*
|
|
Self-explanatory.
|
|
|
|
*Cannot use fix wall/srd zlo/zhi for a 2d simulation*
|
|
Self-explanatory.
|
|
|
|
*Cannot use fix_deposit unless atoms have IDs*
|
|
Self-explanatory.
|
|
|
|
*Cannot use fix_pour unless atoms have IDs*
|
|
Self-explanatory.
|
|
|
|
*Cannot use include command within an if command*
|
|
Self-explanatory.
|
|
|
|
*Cannot use lines with fix srd unless overlap is set*
|
|
This is because line segements are connected to each other.
|
|
|
|
*Cannot use multiple fix wall commands with pair brownian*
|
|
Self-explanatory.
|
|
|
|
*Cannot use multiple fix wall commands with pair lubricate*
|
|
Self-explanatory.
|
|
|
|
*Cannot use multiple fix wall commands with pair lubricate/poly*
|
|
Self-explanatory.
|
|
|
|
*Cannot use multiple fix wall commands with pair lubricateU*
|
|
Self-explanatory.
|
|
|
|
*Cannot use neigh_modify exclude with GPU neighbor builds*
|
|
This is a current limitation of the GPU implementation
|
|
in LAMMPS.
|
|
|
|
*Cannot use neighbor bins - box size << cutoff*
|
|
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.
|
|
|
|
*Cannot use newton pair with beck/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with born/coul/long/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with born/coul/wolf/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with born/gpu pair style*
|
|
Self-explantory.
|
|
|
|
*Cannot use newton pair with buck/coul/cut/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with buck/coul/long/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with buck/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with colloid/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with coul/cut/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with coul/debye/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with coul/dsf/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with coul/long/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with dipole/cut/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with dipole/sf/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with dpd/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with dpd/tstat/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with eam/alloy/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with eam/fs/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with eam/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with gauss/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with gayberne/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with lj/charmm/coul/long/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with lj/class2/coul/long/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with lj/class2/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with lj/cubic/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with lj/cut/coul/cut/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with lj/cut/coul/debye/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with lj/cut/coul/dsf/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with lj/cut/coul/long/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with lj/cut/coul/msm/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with lj/cut/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with lj/expand/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with lj/gromacs/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with lj/sdk/coul/long/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with lj/sdk/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with lj96/cut/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with mie/cut/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with morse/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with resquared/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with soft/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with table/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with yukawa/colloid/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with yukawa/gpu pair style*
|
|
Self-explanatory.
|
|
|
|
*Cannot use newton pair with zbl/gpu pair style*
|
|
Self-explantory.
|
|
|
|
*Cannot use non-zero forces in an energy minimization*
|
|
Fix setforce cannot be used in this manner. Use fix addforce
|
|
instead.
|
|
|
|
*Cannot use nonperiodic boundares with fix ttm*
|
|
This fix requires a fully periodic simulation box.
|
|
|
|
*Cannot use nonperiodic boundaries with Ewald*
|
|
For kspace style ewald, all 3 dimensions must have periodic boundaries
|
|
unless you use the kspace_modify command to define a 2d slab with a
|
|
non-periodic z dimension.
|
|
|
|
*Cannot use nonperiodic boundaries with EwaldDisp*
|
|
For kspace style ewald/disp, all 3 dimensions must have periodic
|
|
boundaries unless you use the kspace_modify command to define a 2d
|
|
slab with a non-periodic z dimension.
|
|
|
|
*Cannot use nonperiodic boundaries with PPPM*
|
|
For kspace style pppm, all 3 dimensions must have periodic boundaries
|
|
unless you use the kspace_modify command to define a 2d slab with a
|
|
non-periodic z dimension.
|
|
|
|
*Cannot use nonperiodic boundaries with PPPMDisp*
|
|
For kspace style pppm/disp, all 3 dimensions must have periodic
|
|
boundaries unless you use the kspace_modify command to define a 2d
|
|
slab with a non-periodic z dimension.
|
|
|
|
*Cannot use order greater than 8 with pppm/gpu.*
|
|
Self-explanatory.
|
|
|
|
*Cannot use package gpu neigh yes with triclinic box*
|
|
This is a current restriction in LAMMPS.
|
|
|
|
*Cannot use pair hybrid with GPU neighbor list builds*
|
|
Neighbor list builds must be done on the CPU for this pair style.
|
|
|
|
*Cannot use pair tail corrections with 2d simulations*
|
|
The correction factors are only currently defined for 3d systems.
|
|
|
|
*Cannot use processors part command without using partitions*
|
|
See the command-line -partition switch.
|
|
|
|
*Cannot use ramp in variable formula between runs*
|
|
This is because the ramp() function is time dependent.
|
|
|
|
*Cannot use read_data add before simulation box is defined*
|
|
Self-explanatory.
|
|
|
|
*Cannot use read_data extra with add flag*
|
|
Self-explanatory.
|
|
|
|
*Cannot use read_data offset without add flag*
|
|
Self-explanatory.
|
|
|
|
*Cannot use read_data shift without add flag*
|
|
Self-explanatory.
|
|
|
|
*Cannot use region INF or EDGE when box does not exist*
|
|
Regions that extend to the box boundaries can only be used after the
|
|
create_box command has been used.
|
|
|
|
*Cannot use set atom with no atom IDs defined*
|
|
Atom IDs are not defined, so they cannot be used to identify an atom.
|
|
|
|
*Cannot use set mol with no molecule IDs defined*
|
|
Self-explanatory.
|
|
|
|
*Cannot use swiggle in variable formula between runs*
|
|
This is a function of elapsed time.
|
|
|
|
*Cannot use tris with fix srd unless overlap is set*
|
|
This is because triangles are connected to each other.
|
|
|
|
*Cannot use variable energy with constant efield in fix efield*
|
|
LAMMPS computes the energy itself when the E-field is constant.
|
|
|
|
*Cannot use variable energy with constant force in fix addforce*
|
|
This is because for constant force, LAMMPS can compute the change
|
|
in energy directly.
|
|
|
|
*Cannot use variable every setting for dump dcd*
|
|
The format of DCD dump files requires snapshots be output
|
|
at a constant frequency.
|
|
|
|
*Cannot use variable every setting for dump xtc*
|
|
The format of this file requires snapshots at regular intervals.
|
|
|
|
*Cannot use vdisplace in variable formula between runs*
|
|
This is a function of elapsed time.
|
|
|
|
*Cannot use velocity bias command without temp keyword*
|
|
Self-explanatory.
|
|
|
|
*Cannot use velocity create loop all unless atoms have IDs*
|
|
Atoms in the simulation to do not have IDs, so this style
|
|
of velocity creation cannot be performed.
|
|
|
|
*Cannot use wall in periodic dimension*
|
|
Self-explanatory.
|
|
|
|
*Cannot use write_restart fileper without % in restart file name*
|
|
Self-explanatory.
|
|
|
|
*Cannot use write_restart nfile without % in restart file name*
|
|
Self-explanatory.
|
|
|
|
*Cannot wiggle and shear fix wall/gran*
|
|
Cannot specify both options at the same time.
|
|
|
|
*Cannot write to restart file - MPI error: %s*
|
|
This error was generated by MPI when reading/writing an MPI-IO restart
|
|
file.
|
|
|
|
*Cannot yet use KSpace solver with grid with comm style tiled*
|
|
This is current restriction in LAMMPS.
|
|
|
|
*Cannot yet use comm_style tiled with multi-mode comm*
|
|
Self-explanatory.
|
|
|
|
*Cannot yet use comm_style tiled with triclinic box*
|
|
Self-explanatory.
|
|
|
|
*Cannot yet use compute tally with Kokkos*
|
|
This feature is not yet supported.
|
|
|
|
*Cannot yet use fix bond/break with this improper style*
|
|
This is a current restriction in LAMMPS.
|
|
|
|
*Cannot yet use fix bond/create with this improper style*
|
|
This is a current restriction in LAMMPS.
|
|
|
|
*Cannot yet use minimize with Kokkos*
|
|
This feature is not yet supported.
|
|
|
|
*Cannot yet use pair hybrid with Kokkos*
|
|
This feature is not yet supported.
|
|
|
|
*Cannot zero Langevin force of 0 atoms*
|
|
The group has zero atoms, so you cannot request its force
|
|
be zeroed.
|
|
|
|
*Cannot zero gld force for zero atoms*
|
|
There are no atoms currently in the group.
|
|
|
|
*Cannot zero momentum of no atoms*
|
|
Self-explanatory.
|
|
|
|
*Change_box command before simulation box is defined*
|
|
Self-explanatory.
|
|
|
|
*Change_box volume used incorrectly*
|
|
The "dim volume" option must be used immediately following one or two
|
|
settings for "dim1 ..." (and optionally "dim2 ...") and must be for a
|
|
different dimension, i.e. dim != dim1 and dim != dim2.
|
|
|
|
*Chunk/atom compute does not exist for compute angmom/chunk*
|
|
Self-explanatory.
|
|
|
|
*Chunk/atom compute does not exist for compute com/chunk*
|
|
Self-explanatory.
|
|
|
|
*Chunk/atom compute does not exist for compute gyration/chunk*
|
|
Self-explanatory.
|
|
|
|
*Chunk/atom compute does not exist for compute inertia/chunk*
|
|
Self-explanatory.
|
|
|
|
*Chunk/atom compute does not exist for compute msd/chunk*
|
|
Self-explanatory.
|
|
|
|
*Chunk/atom compute does not exist for compute omega/chunk*
|
|
Self-explanatory.
|
|
|
|
*Chunk/atom compute does not exist for compute property/chunk*
|
|
Self-explanatory.
|
|
|
|
*Chunk/atom compute does not exist for compute temp/chunk*
|
|
Self-explanatory.
|
|
|
|
*Chunk/atom compute does not exist for compute torque/chunk*
|
|
Self-explanatory.
|
|
|
|
*Chunk/atom compute does not exist for compute vcm/chunk*
|
|
Self-explanatory.
|
|
|
|
*Chunk/atom compute does not exist for fix ave/chunk*
|
|
Self-explanatory.
|
|
|
|
*Comm tiled invalid index in box drop brick*
|
|
Internal error check in comm_style tiled which should not occur.
|
|
Contact the developers.
|
|
|
|
*Comm tiled mis-match in box drop brick*
|
|
Internal error check in comm_style tiled which should not occur.
|
|
Contact the developers.
|
|
|
|
*Comm_modify group != atom_modify first group*
|
|
Self-explanatory.
|
|
|
|
*Communication cutoff for comm_style tiled cannot exceed periodic box length*
|
|
Self-explanatory.
|
|
|
|
*Communication cutoff too small for SNAP micro load balancing*
|
|
This can happen if you change the neighbor skin after your pair_style
|
|
command or if your box dimensions grow during a run. You can set the
|
|
cutoff explicitly via the comm_modify cutoff command.
|
|
|
|
*Compute %s does not allow use of dynamic group*
|
|
Dynamic groups have not yet been enabled for this compute.
|
|
|
|
*Compute ID for compute chunk /atom does not exist*
|
|
Self-explanatory.
|
|
|
|
*Compute ID for compute chunk/atom does not exist*
|
|
Self-explanatory.
|
|
|
|
*Compute ID for compute reduce does not exist*
|
|
Self-explanatory.
|
|
|
|
*Compute ID for compute slice does not exist*
|
|
Self-explanatory.
|
|
|
|
*Compute ID for fix ave/atom does not exist*
|
|
Self-explanatory.
|
|
|
|
*Compute ID for fix ave/chunk does not exist*
|
|
Self-explanatory.
|
|
|
|
*Compute ID for fix ave/correlate does not exist*
|
|
Self-explanatory.
|
|
|
|
*Compute ID for fix ave/histo does not exist*
|
|
Self-explanatory.
|
|
|
|
*Compute ID for fix ave/spatial does not exist*
|
|
Self-explanatory.
|
|
|
|
*Compute ID for fix ave/time does not exist*
|
|
Self-explanatory.
|
|
|
|
*Compute ID for fix store/state does not exist*
|
|
Self-explanatory.
|
|
|
|
*Compute ID for fix vector does not exist*
|
|
Self-explanatory.
|
|
|
|
*Compute ID must be alphanumeric or underscore characters*
|
|
Self-explanatory.
|
|
|
|
*Compute angle/local used when angles are not allowed*
|
|
The atom style does not support angles.
|
|
|
|
*Compute angmom/chunk does not use chunk/atom compute*
|
|
The style of the specified compute is not chunk/atom.
|
|
|
|
*Compute body/local requires atom style body*
|
|
Self-explanatory.
|
|
|
|
*Compute bond/local used when bonds are not allowed*
|
|
The atom style does not support bonds.
|
|
|
|
*Compute centro/atom requires a pair style be defined*
|
|
This is because the computation of the centro-symmetry values
|
|
uses a pairwise neighbor list.
|
|
|
|
*Compute chunk/atom bin/cylinder radius is too large for periodic box*
|
|
Radius cannot be bigger than 1/2 of a non-axis periodic dimention.
|
|
|
|
*Compute chunk/atom bin/sphere radius is too large for periodic box*
|
|
Radius cannot be bigger than 1/2 of any periodic dimention.
|
|
|
|
*Compute chunk/atom compute array is accessed out-of-range*
|
|
The index for the array is out of bounds.
|
|
|
|
*Compute chunk/atom compute does not calculate a per-atom array*
|
|
Self-explanatory.
|
|
|
|
*Compute chunk/atom compute does not calculate a per-atom vector*
|
|
Self-explanatory.
|
|
|
|
*Compute chunk/atom compute does not calculate per-atom values*
|
|
Self-explanatory.
|
|
|
|
*Compute chunk/atom cylinder axis must be z for 2d*
|
|
Self-explanatory.
|
|
|
|
*Compute chunk/atom fix array is accessed out-of-range*
|
|
the index for the array is out of bounds.
|
|
|
|
*Compute chunk/atom fix does not calculate a per-atom array*
|
|
Self-explanatory.
|
|
|
|
*Compute chunk/atom fix does not calculate a per-atom vector*
|
|
Self-explanatory.
|
|
|
|
*Compute chunk/atom fix does not calculate per-atom values*
|
|
Self-explanatory.
|
|
|
|
*Compute chunk/atom for triclinic boxes requires units reduced*
|
|
Self-explanatory.
|
|
|
|
*Compute chunk/atom ids once but nchunk is not once*
|
|
You cannot assign chunks IDs to atom permanently if the number of
|
|
chunks may change.
|
|
|
|
*Compute chunk/atom molecule for non-molecular system*
|
|
Self-explanatory.
|
|
|
|
*Compute chunk/atom sphere z origin must be 0.0 for 2d*
|
|
Self-explanatory.
|
|
|
|
*Compute chunk/atom stores no IDs for compute property/chunk*
|
|
It will only store IDs if its compress option is enabled.
|
|
|
|
*Compute chunk/atom stores no coord1 for compute property/chunk*
|
|
Only certain binning options for comptue chunk/atom store coordinates.
|
|
|
|
*Compute chunk/atom stores no coord2 for compute property/chunk*
|
|
Only certain binning options for comptue chunk/atom store coordinates.
|
|
|
|
*Compute chunk/atom stores no coord3 for compute property/chunk*
|
|
Only certain binning options for comptue chunk/atom store coordinates.
|
|
|
|
*Compute chunk/atom variable is not atom-style variable*
|
|
Self-explanatory.
|
|
|
|
*Compute chunk/atom without bins cannot use discard mixed*
|
|
That discard option only applies to the binning styles.
|
|
|
|
*Compute cluster/atom cutoff is longer than pairwise cutoff*
|
|
Cannot identify clusters beyond cutoff.
|
|
|
|
*Compute cluster/atom requires a pair style be defined*
|
|
This is so that the pair style defines a cutoff distance which
|
|
is used to find clusters.
|
|
|
|
*Compute cna/atom cutoff is longer than pairwise cutoff*
|
|
Self-explantory.
|
|
|
|
*Compute cna/atom requires a pair style be defined*
|
|
Self-explantory.
|
|
|
|
*Compute com/chunk does not use chunk/atom compute*
|
|
The style of the specified compute is not chunk/atom.
|
|
|
|
*Compute contact/atom requires a pair style be defined*
|
|
Self-explantory.
|
|
|
|
*Compute contact/atom requires atom style sphere*
|
|
Self-explanatory.
|
|
|
|
*Compute coord/atom cutoff is longer than pairwise cutoff*
|
|
Cannot compute coordination at distances longer than the pair cutoff,
|
|
since those atoms are not in the neighbor list.
|
|
|
|
*Compute coord/atom requires a pair style be defined*
|
|
Self-explantory.
|
|
|
|
*Compute damage/atom requires peridynamic potential*
|
|
Damage is a Peridynamic-specific metric. It requires you
|
|
to be running a Peridynamics simulation.
|
|
|
|
*Compute dihedral/local used when dihedrals are not allowed*
|
|
The atom style does not support dihedrals.
|
|
|
|
*Compute dilatation/atom cannot be used with this pair style*
|
|
Self-explanatory.
|
|
|
|
*Compute dilatation/atom requires Peridynamic pair style*
|
|
Self-explanatory.
|
|
|
|
*Compute does not allow an extra compute or fix to be reset*
|
|
This is an internal LAMMPS error. Please report it to the
|
|
developers.
|
|
|
|
*Compute erotate/asphere requires atom style ellipsoid or line or tri*
|
|
Self-explanatory.
|
|
|
|
*Compute erotate/asphere requires extended particles*
|
|
This compute cannot be used with point paritlces.
|
|
|
|
*Compute erotate/rigid with non-rigid fix-ID*
|
|
Self-explanatory.
|
|
|
|
*Compute erotate/sphere requires atom style sphere*
|
|
Self-explanatory.
|
|
|
|
*Compute erotate/sphere/atom requires atom style sphere*
|
|
Self-explanatory.
|
|
|
|
*Compute event/displace has invalid fix event assigned*
|
|
This is an internal LAMMPS error. Please report it to the
|
|
developers.
|
|
|
|
*Compute group/group group ID does not exist*
|
|
Self-explanatory.
|
|
|
|
*Compute gyration/chunk does not use chunk/atom compute*
|
|
The style of the specified compute is not chunk/atom.
|
|
|
|
*Compute heat/flux compute ID does not compute ke/atom*
|
|
Self-explanatory.
|
|
|
|
*Compute heat/flux compute ID does not compute pe/atom*
|
|
Self-explanatory.
|
|
|
|
*Compute heat/flux compute ID does not compute stress/atom*
|
|
Self-explanatory.
|
|
|
|
*Compute hexorder/atom cutoff is longer than pairwise cutoff*
|
|
Cannot compute order parameter beyond cutoff.
|
|
|
|
*Compute hexorder/atom requires a pair style be defined*
|
|
Self-explantory.
|
|
|
|
*Compute improper/local used when impropers are not allowed*
|
|
The atom style does not support impropers.
|
|
|
|
*Compute inertia/chunk does not use chunk/atom compute*
|
|
The style of the specified compute is not chunk/atom.
|
|
|
|
*Compute ke/rigid with non-rigid fix-ID*
|
|
Self-explanatory.
|
|
|
|
*Compute msd/chunk does not use chunk/atom compute*
|
|
The style of the specified compute is not chunk/atom.
|
|
|
|
*Compute msd/chunk nchunk is not static*
|
|
This is required because the MSD cannot be computed consistently if
|
|
the number of chunks is changing. Compute chunk/atom allows setting
|
|
nchunk to be static.
|
|
|
|
*Compute nve/asphere requires atom style ellipsoid*
|
|
Self-explanatory.
|
|
|
|
*Compute nvt/nph/npt asphere requires atom style ellipsoid*
|
|
Self-explanatory.
|
|
|
|
*Compute nvt/nph/npt body requires atom style body*
|
|
Self-explanatory.
|
|
|
|
*Compute omega/chunk does not use chunk/atom compute*
|
|
The style of the specified compute is not chunk/atom.
|
|
|
|
*Compute orientorder/atom cutoff is longer than pairwise cutoff*
|
|
Cannot compute order parameter beyond cutoff.
|
|
|
|
*Compute orientorder/atom requires a pair style be defined*
|
|
Self-explantory.
|
|
|
|
*Compute pair must use group all*
|
|
Pair styles accumlate energy on all atoms.
|
|
|
|
*Compute pe must use group all*
|
|
Energies computed by potentials (pair, bond, etc) are computed on all
|
|
atoms.
|
|
|
|
*Compute plasticity/atom cannot be used with this pair style*
|
|
Self-explanatory.
|
|
|
|
*Compute plasticity/atom requires Peridynamic pair style*
|
|
Self-explanatory.
|
|
|
|
*Compute pressure must use group all*
|
|
Virial contributions computed by potentials (pair, bond, etc) are
|
|
computed on all atoms.
|
|
|
|
*Compute pressure requires temperature ID to include kinetic energy*
|
|
The keflag cannot be used unless a temperature compute is provided.
|
|
|
|
*Compute pressure temperature ID does not compute temperature*
|
|
The compute ID assigned to a pressure computation must compute
|
|
temperature.
|
|
|
|
*Compute property/atom floating point vector does not exist*
|
|
The command is accessing a vector added by the fix property/atom
|
|
command, that does not exist.
|
|
|
|
*Compute property/atom for atom property that isn't allocated*
|
|
Self-explanatory.
|
|
|
|
*Compute property/atom integer vector does not exist*
|
|
The command is accessing a vector added by the fix property/atom
|
|
command, that does not exist.
|
|
|
|
*Compute property/chunk does not use chunk/atom compute*
|
|
The style of the specified compute is not chunk/atom.
|
|
|
|
*Compute property/local cannot use these inputs together*
|
|
Only inputs that generate the same number of datums can be used
|
|
togther. E.g. bond and angle quantities cannot be mixed.
|
|
|
|
*Compute property/local does not (yet) work with atom_style template*
|
|
Self-explanatory.
|
|
|
|
*Compute property/local for property that isn't allocated*
|
|
Self-explanatory.
|
|
|
|
*Compute rdf requires a pair style be defined*
|
|
Self-explanatory.
|
|
|
|
*Compute reduce compute array is accessed out-of-range*
|
|
An index for the array is out of bounds.
|
|
|
|
*Compute reduce compute calculates global values*
|
|
A compute that calculates peratom or local values is required.
|
|
|
|
*Compute reduce compute does not calculate a local array*
|
|
Self-explanatory.
|
|
|
|
*Compute reduce compute does not calculate a local vector*
|
|
Self-explanatory.
|
|
|
|
*Compute reduce compute does not calculate a per-atom array*
|
|
Self-explanatory.
|
|
|
|
*Compute reduce compute does not calculate a per-atom vector*
|
|
Self-explanatory.
|
|
|
|
*Compute reduce fix array is accessed out-of-range*
|
|
An index for the array is out of bounds.
|
|
|
|
*Compute reduce fix calculates global values*
|
|
A fix that calculates peratom or local values is required.
|
|
|
|
*Compute reduce fix does not calculate a local array*
|
|
Self-explanatory.
|
|
|
|
*Compute reduce fix does not calculate a local vector*
|
|
Self-explanatory.
|
|
|
|
*Compute reduce fix does not calculate a per-atom array*
|
|
Self-explanatory.
|
|
|
|
*Compute reduce fix does not calculate a per-atom vector*
|
|
Self-explanatory.
|
|
|
|
*Compute reduce replace requires min or max mode*
|
|
Self-explanatory.
|
|
|
|
*Compute reduce variable is not atom-style variable*
|
|
Self-explanatory.
|
|
|
|
*Compute slice compute array is accessed out-of-range*
|
|
An index for the array is out of bounds.
|
|
|
|
*Compute slice compute does not calculate a global array*
|
|
Self-explanatory.
|
|
|
|
*Compute slice compute does not calculate a global vector*
|
|
Self-explanatory.
|
|
|
|
*Compute slice compute does not calculate global vector or array*
|
|
Self-explanatory.
|
|
|
|
*Compute slice compute vector is accessed out-of-range*
|
|
The index for the vector is out of bounds.
|
|
|
|
*Compute slice fix array is accessed out-of-range*
|
|
An index for the array is out of bounds.
|
|
|
|
*Compute slice fix does not calculate a global array*
|
|
Self-explanatory.
|
|
|
|
*Compute slice fix does not calculate a global vector*
|
|
Self-explanatory.
|
|
|
|
*Compute slice fix does not calculate global vector or array*
|
|
Self-explanatory.
|
|
|
|
*Compute slice fix vector is accessed out-of-range*
|
|
The index for the vector is out of bounds.
|
|
|
|
*Compute sna/atom cutoff is longer than pairwise cutoff*
|
|
Self-explanatory.
|
|
|
|
*Compute sna/atom requires a pair style be defined*
|
|
Self-explanatory.
|
|
|
|
*Compute snad/atom cutoff is longer than pairwise cutoff*
|
|
Self-explanatory.
|
|
|
|
*Compute snad/atom requires a pair style be defined*
|
|
Self-explanatory.
|
|
|
|
*Compute snav/atom cutoff is longer than pairwise cutoff*
|
|
Self-explanatory.
|
|
|
|
*Compute snav/atom requires a pair style be defined*
|
|
Self-explanatory.
|
|
|
|
*Compute stress/atom temperature ID does not compute temperature*
|
|
The specified compute must compute temperature.
|
|
|
|
*Compute temp/asphere requires atom style ellipsoid*
|
|
Self-explanatory.
|
|
|
|
*Compute temp/asphere requires extended particles*
|
|
This compute cannot be used with point paritlces.
|
|
|
|
*Compute temp/body requires atom style body*
|
|
Self-explanatory.
|
|
|
|
*Compute temp/body requires bodies*
|
|
This compute can only be applied to body particles.
|
|
|
|
*Compute temp/chunk does not use chunk/atom compute*
|
|
The style of the specified compute is not chunk/atom.
|
|
|
|
*Compute temp/cs requires ghost atoms store velocity*
|
|
Use the comm_modify vel yes command to enable this.
|
|
|
|
*Compute temp/cs used when bonds are not allowed*
|
|
This compute only works on pairs of bonded particles.
|
|
|
|
*Compute temp/partial cannot use vz for 2d systemx*
|
|
Self-explanatory.
|
|
|
|
*Compute temp/profile cannot bin z for 2d systems*
|
|
Self-explanatory.
|
|
|
|
*Compute temp/profile cannot use vz for 2d systemx*
|
|
Self-explanatory.
|
|
|
|
*Compute temp/sphere requires atom style sphere*
|
|
Self-explanatory.
|
|
|
|
*Compute ti kspace style does not exist*
|
|
Self-explanatory.
|
|
|
|
*Compute ti pair style does not exist*
|
|
Self-explanatory.
|
|
|
|
*Compute ti tail when pair style does not compute tail corrections*
|
|
Self-explanatory.
|
|
|
|
*Compute torque/chunk does not use chunk/atom compute*
|
|
The style of the specified compute is not chunk/atom.
|
|
|
|
*Compute used in dump between runs is not current*
|
|
The compute was not invoked on the current timestep, therefore it
|
|
cannot be used in a dump between runs.
|
|
|
|
*Compute used in variable between runs is not current*
|
|
Computes cannot be invoked by a variable in between runs. Thus they
|
|
must have been evaluated on the last timestep of the previous run in
|
|
order for their value(s) to be accessed. See the doc page for the
|
|
variable command for more info.
|
|
|
|
*Compute used in variable thermo keyword between runs is not current*
|
|
Some thermo keywords rely on a compute to calculate their value(s).
|
|
Computes cannot be invoked by a variable in between runs. Thus they
|
|
must have been evaluated on the last timestep of the previous run in
|
|
order for their value(s) to be accessed. See the doc page for the
|
|
variable command for more info.
|
|
|
|
*Compute vcm/chunk does not use chunk/atom compute*
|
|
The style of the specified compute is not chunk/atom.
|
|
|
|
*Computed temperature for fix temp/berendsen cannot be 0.0*
|
|
Self-explanatory.
|
|
|
|
*Computed temperature for fix temp/rescale cannot be 0.0*
|
|
Cannot rescale the temperature to a new value if the current
|
|
temperature is 0.0.
|
|
|
|
*Core/shell partner atom not found*
|
|
Could not find one of the atoms in the bond pair.
|
|
|
|
*Core/shell partners were not all found*
|
|
Could not find or more atoms in the bond pairs.
|
|
|
|
*Could not adjust g_ewald_6*
|
|
The Newton-Raphson solver failed to converge to a good value for
|
|
g_ewald. This error should not occur for typical problems. Please
|
|
send an email to the developers.
|
|
|
|
*Could not compute g_ewald*
|
|
The Newton-Raphson solver failed to converge to a good value for
|
|
g_ewald. This error should not occur for typical problems. Please
|
|
send an email to the developers.
|
|
|
|
*Could not compute grid size*
|
|
The code is unable to compute a grid size consistent with the desired
|
|
accuracy. This error should not occur for typical problems. Please
|
|
send an email to the developers.
|
|
|
|
*Could not compute grid size for Coulomb interaction*
|
|
The code is unable to compute a grid size consistent with the desired
|
|
accuracy. This error should not occur for typical problems. Please
|
|
send an email to the developers.
|
|
|
|
*Could not compute grid size for Dispersion*
|
|
The code is unable to compute a grid size consistent with the desired
|
|
accuracy. This error should not occur for typical problems. Please
|
|
send an email to the developers.
|
|
|
|
*Could not create 3d FFT plan*
|
|
The FFT setup for the PPPM solver failed, typically due
|
|
to lack of memory. This is an unusual error. Check the
|
|
size of the FFT grid you are requesting.
|
|
|
|
*Could not create 3d grid of processors*
|
|
The specified constraints did not allow a Px by Py by Pz grid to be
|
|
created where Px * Py * Pz = P = total number of processors.
|
|
|
|
*Could not create 3d remap plan*
|
|
The FFT setup in pppm failed.
|
|
|
|
*Could not create Python function arguments*
|
|
This is an internal Python error, possibly because the number
|
|
of inputs to the function is too large.
|
|
|
|
*Could not create numa grid of processors*
|
|
The specified constraints did not allow this style of grid to be
|
|
created. Usually this is because the total processor count is not a
|
|
multiple of the cores/node or the user specified processor count is >
|
|
1 in one of the dimensions.
|
|
|
|
*Could not create twolevel 3d grid of processors*
|
|
The specified constraints did not allow this style of grid to be
|
|
created.
|
|
|
|
*Could not evaluate Python function input variable*
|
|
Self-explanatory.
|
|
|
|
*Could not find Python function*
|
|
The provided Python code was run successfully, but it not
|
|
define a callable function with the required name.
|
|
|
|
*Could not find atom_modify first group ID*
|
|
Self-explanatory.
|
|
|
|
*Could not find change_box group ID*
|
|
Group ID used in the change_box command does not exist.
|
|
|
|
*Could not find compute ID for PRD*
|
|
Self-explanatory.
|
|
|
|
*Could not find compute ID for TAD*
|
|
Self-explanatory.
|
|
|
|
*Could not find compute ID for temperature bias*
|
|
Self-explanatory.
|
|
|
|
*Could not find compute ID to delete*
|
|
Self-explanatory.
|
|
|
|
*Could not find compute displace/atom fix ID*
|
|
Self-explanatory.
|
|
|
|
*Could not find compute event/displace fix ID*
|
|
Self-explanatory.
|
|
|
|
*Could not find compute group ID*
|
|
Self-explanatory.
|
|
|
|
*Could not find compute heat/flux compute ID*
|
|
Self-explanatory.
|
|
|
|
*Could not find compute msd fix ID*
|
|
Self-explanatory.
|
|
|
|
*Could not find compute msd/chunk fix ID*
|
|
The compute creates an internal fix, which has been deleted.
|
|
|
|
*Could not find compute pressure temperature ID*
|
|
The compute ID for calculating temperature does not exist.
|
|
|
|
*Could not find compute stress/atom temperature ID*
|
|
Self-explanatory.
|
|
|
|
*Could not find compute vacf fix ID*
|
|
Self-explanatory.
|
|
|
|
*Could not find compute/voronoi surface group ID*
|
|
Self-explanatory.
|
|
|
|
*Could not find compute_modify ID*
|
|
Self-explanatory.
|
|
|
|
*Could not find custom per-atom property ID*
|
|
Self-explanatory.
|
|
|
|
*Could not find delete_atoms group ID*
|
|
Group ID used in the delete_atoms command does not exist.
|
|
|
|
*Could not find delete_atoms region ID*
|
|
Region ID used in the delete_atoms command does not exist.
|
|
|
|
*Could not find displace_atoms group ID*
|
|
Group ID used in the displace_atoms command does not exist.
|
|
|
|
*Could not find dump custom compute ID*
|
|
Self-explanatory.
|
|
|
|
*Could not find dump custom fix ID*
|
|
Self-explanatory.
|
|
|
|
*Could not find dump custom variable name*
|
|
Self-explanatory.
|
|
|
|
*Could not find dump group ID*
|
|
A group ID used in the dump command does not exist.
|
|
|
|
*Could not find dump local compute ID*
|
|
Self-explanatory.
|
|
|
|
*Could not find dump local fix ID*
|
|
Self-explanatory.
|
|
|
|
*Could not find dump modify compute ID*
|
|
Self-explanatory.
|
|
|
|
*Could not find dump modify custom atom floating point property ID*
|
|
Self-explanatory.
|
|
|
|
*Could not find dump modify custom atom integer property ID*
|
|
Self-explanatory.
|
|
|
|
*Could not find dump modify fix ID*
|
|
Self-explanatory.
|
|
|
|
*Could not find dump modify variable name*
|
|
Self-explanatory.
|
|
|
|
*Could not find fix ID to delete*
|
|
Self-explanatory.
|
|
|
|
*Could not find fix adapt storage fix ID*
|
|
This should not happen unless you explicitly deleted
|
|
a secondary fix that fix adapt created internally.
|
|
|
|
*Could not find fix gcmc exclusion group ID*
|
|
Self-explanatory.
|
|
|
|
*Could not find fix gcmc rotation group ID*
|
|
Self-explanatory.
|
|
|
|
*Could not find fix group ID*
|
|
A group ID used in the fix command does not exist.
|
|
|
|
*Could not find fix msst compute ID*
|
|
Self-explanatory.
|
|
|
|
*Could not find fix poems group ID*
|
|
A group ID used in the fix poems command does not exist.
|
|
|
|
*Could not find fix recenter group ID*
|
|
A group ID used in the fix recenter command does not exist.
|
|
|
|
*Could not find fix rigid group ID*
|
|
A group ID used in the fix rigid command does not exist.
|
|
|
|
*Could not find fix srd group ID*
|
|
Self-explanatory.
|
|
|
|
*Could not find fix_modify ID*
|
|
A fix ID used in the fix_modify command does not exist.
|
|
|
|
*Could not find fix_modify pressure ID*
|
|
The compute ID for computing pressure does not exist.
|
|
|
|
*Could not find fix_modify temperature ID*
|
|
The compute ID for computing temperature does not exist.
|
|
|
|
*Could not find group clear group ID*
|
|
Self-explanatory.
|
|
|
|
*Could not find group delete group ID*
|
|
Self-explanatory.
|
|
|
|
*Could not find pair fix ID*
|
|
A fix is created internally by the pair style to store shear
|
|
history information. You cannot delete it.
|
|
|
|
*Could not find set group ID*
|
|
Group ID specified in set command does not exist.
|
|
|
|
*Could not find specified fix gcmc group ID*
|
|
Self-explanatory.
|
|
|
|
*Could not find thermo compute ID*
|
|
Compute ID specified in thermo_style command does not exist.
|
|
|
|
*Could not find thermo custom compute ID*
|
|
The compute ID needed by thermo style custom to compute a requested
|
|
quantity does not exist.
|
|
|
|
*Could not find thermo custom fix ID*
|
|
The fix ID needed by thermo style custom to compute a requested
|
|
quantity does not exist.
|
|
|
|
*Could not find thermo custom variable name*
|
|
Self-explanatory.
|
|
|
|
*Could not find thermo fix ID*
|
|
Fix ID specified in thermo_style command does not exist.
|
|
|
|
*Could not find thermo variable name*
|
|
Self-explanatory.
|
|
|
|
*Could not find thermo_modify pressure ID*
|
|
The compute ID needed by thermo style custom to compute pressure does
|
|
not exist.
|
|
|
|
*Could not find thermo_modify temperature ID*
|
|
The compute ID needed by thermo style custom to compute temperature does
|
|
not exist.
|
|
|
|
*Could not find undump ID*
|
|
A dump ID used in the undump command does not exist.
|
|
|
|
*Could not find velocity group ID*
|
|
A group ID used in the velocity command does not exist.
|
|
|
|
*Could not find velocity temperature ID*
|
|
The compute ID needed by the velocity command to compute temperature
|
|
does not exist.
|
|
|
|
*Could not find/initialize a specified accelerator device*
|
|
Could not initialize at least one of the devices specified for the gpu
|
|
package
|
|
|
|
*Could not grab element entry from EIM potential file*
|
|
Self-explanatory
|
|
|
|
*Could not grab global entry from EIM potential file*
|
|
Self-explanatory.
|
|
|
|
*Could not grab pair entry from EIM potential file*
|
|
Self-explanatory.
|
|
|
|
*Could not initialize embedded Python*
|
|
The main module in Python was not accessible.
|
|
|
|
*Could not open Python file*
|
|
The specified file of Python code cannot be opened. Check that the
|
|
path and name are correct.
|
|
|
|
*Could not process Python file*
|
|
The Python code in the specified file was not run sucessfully by
|
|
Python, probably due to errors in the Python code.
|
|
|
|
*Could not process Python string*
|
|
The Python code in the here string was not run sucessfully by Python,
|
|
probably due to errors in the Python code.
|
|
|
|
*Coulomb PPPMDisp order has been reduced below minorder*
|
|
The default minimum order is 2. This can be reset by the
|
|
kspace_modify minorder command.
|
|
|
|
*Coulomb cut not supported in pair_style buck/long/coul/coul*
|
|
Must use long-range Coulombic interactions.
|
|
|
|
*Coulomb cut not supported in pair_style lj/long/coul/long*
|
|
Must use long-range Coulombic interactions.
|
|
|
|
*Coulomb cut not supported in pair_style lj/long/tip4p/long*
|
|
Must use long-range Coulombic interactions.
|
|
|
|
*Coulomb cutoffs of pair hybrid sub-styles do not match*
|
|
If using a Kspace solver, all Coulomb cutoffs of long pair styles must
|
|
be the same.
|
|
|
|
*Coulombic cut not supported in pair_style lj/long/dipole/long*
|
|
Must use long-range Coulombic interactions.
|
|
|
|
*Cound not find dump_modify ID*
|
|
Self-explanatory.
|
|
|
|
*Create_atoms command before simulation box is defined*
|
|
The create_atoms command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
*Create_atoms molecule has atom IDs, but system does not*
|
|
The atom_style id command can be used to force atom IDs to be stored.
|
|
|
|
*Create_atoms molecule must have atom types*
|
|
The defined molecule does not specify atom types.
|
|
|
|
*Create_atoms molecule must have coordinates*
|
|
The defined molecule does not specify coordinates.
|
|
|
|
*Create_atoms region ID does not exist*
|
|
A region ID used in the create_atoms command does not exist.
|
|
|
|
*Create_bonds command before simulation box is defined*
|
|
Self-explanatory.
|
|
|
|
*Create_bonds command requires no kspace_style be defined*
|
|
This is so that atom pairs that are already bonded to not appear
|
|
in the neighbor list.
|
|
|
|
*Create_bonds command requires special_bonds 1-2 weights be 0.0*
|
|
This is so that atom pairs that are already bonded to not appear in
|
|
the neighbor list.
|
|
|
|
*Create_bonds max distance > neighbor cutoff*
|
|
Can only create bonds for atom pairs that will be in neighbor list.
|
|
|
|
*Create_bonds requires a pair style be defined*
|
|
Self-explanatory.
|
|
|
|
*Create_box region ID does not exist*
|
|
Self-explanatory.
|
|
|
|
*Create_box region does not support a bounding box*
|
|
Not all regions represent bounded volumes. You cannot use
|
|
such a region with the create_box command.
|
|
|
|
*Custom floating point vector for fix store/state does not exist*
|
|
The command is accessing a vector added by the fix property/atom
|
|
command, that does not exist.
|
|
|
|
*Custom integer vector for fix store/state does not exist*
|
|
The command is accessing a vector added by the fix property/atom
|
|
command, that does not exist.
|
|
|
|
*Custom per-atom property ID is not floating point*
|
|
Self-explanatory.
|
|
|
|
*Custom per-atom property ID is not integer*
|
|
Self-explanatory.
|
|
|
|
*Cut-offs missing in pair_style lj/long/dipole/long*
|
|
Self-explanatory.
|
|
|
|
*Cutoffs missing in pair_style buck/long/coul/long*
|
|
Self-exlanatory.
|
|
|
|
*Cutoffs missing in pair_style lj/long/coul/long*
|
|
Self-explanatory.
|
|
|
|
*Cyclic loop in joint connections*
|
|
Fix poems cannot (yet) work with coupled bodies whose joints connect
|
|
the bodies in a ring (or cycle).
|
|
|
|
*Degenerate lattice primitive vectors*
|
|
Invalid set of 3 lattice vectors for lattice command.
|
|
|
|
*Delete region ID does not exist*
|
|
Self-explanatory.
|
|
|
|
*Delete_atoms command before simulation box is defined*
|
|
The delete_atoms command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
*Delete_atoms cutoff > max neighbor cutoff*
|
|
Can only delete atoms in atom pairs that will be in neighbor list.
|
|
|
|
*Delete_atoms mol yes requires atom attribute molecule*
|
|
Cannot use this option with a non-molecular system.
|
|
|
|
*Delete_atoms requires a pair style be defined*
|
|
This is because atom deletion within a cutoff uses a pairwise
|
|
neighbor list.
|
|
|
|
*Delete_bonds command before simulation box is defined*
|
|
The delete_bonds command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
*Delete_bonds command with no atoms existing*
|
|
No atoms are yet defined so the delete_bonds command cannot be used.
|
|
|
|
*Deposition region extends outside simulation box*
|
|
Self-explanatory.
|
|
|
|
*Did not assign all atoms correctly*
|
|
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.
|
|
|
|
*Did not assign all restart atoms correctly*
|
|
Atoms read in from the restart file were not assigned correctly to
|
|
processors. This is likely due to some atom coordinates being outside
|
|
a non-periodic simulation box. Normally this should not happen. You
|
|
may wish to use the "remap" option on the read_restart command to see
|
|
if this helps.
|
|
|
|
*Did not find all elements in MEAM library file*
|
|
The requested elements were not found in the MEAM file.
|
|
|
|
*Did not find fix shake partner info*
|
|
Could not find bond partners implied by fix shake command. This error
|
|
can be triggered if the delete_bonds command was used before fix
|
|
shake, and it removed bonds without resetting the 1-2, 1-3, 1-4
|
|
weighting list via the special keyword.
|
|
|
|
*Did not find keyword in table file*
|
|
Keyword used in pair_coeff command was not found in table file.
|
|
|
|
*Did not set pressure for fix rigid/nph*
|
|
The press keyword must be specified.
|
|
|
|
*Did not set temp for fix rigid/nvt/small*
|
|
Self-explanatory.
|
|
|
|
*Did not set temp or press for fix rigid/npt/small*
|
|
Self-explanatory.
|
|
|
|
*Did not set temperature for fix rigid/nvt*
|
|
The temp keyword must be specified.
|
|
|
|
*Did not set temperature or pressure for fix rigid/npt*
|
|
The temp and press keywords must be specified.
|
|
|
|
*Dihedral atom missing in delete_bonds*
|
|
The delete_bonds command cannot find one or more atoms in a particular
|
|
dihedral on a particular processor. The pairwise cutoff is too short
|
|
or the atoms are too far apart to make a valid dihedral.
|
|
|
|
*Dihedral atom missing in set command*
|
|
The set command cannot find one or more atoms in a particular dihedral
|
|
on a particular processor. The pairwise cutoff is too short or the
|
|
atoms are too far apart to make a valid dihedral.
|
|
|
|
*Dihedral atoms %d %d %d %d missing on proc %d at step %ld*
|
|
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.
|
|
|
|
*Dihedral atoms missing on proc %d at step %ld*
|
|
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.
|
|
|
|
*Dihedral charmm is incompatible with Pair style*
|
|
Dihedral style charmm must be used with a pair style charmm
|
|
in order for the 1-4 epsilon/sigma parameters to be defined.
|
|
|
|
*Dihedral coeff for hybrid has invalid style*
|
|
Dihedral style hybrid uses another dihedral style as one of its
|
|
coefficients. The dihedral style used in the dihedral_coeff command
|
|
or read from a restart file is not recognized.
|
|
|
|
*Dihedral coeffs are not set*
|
|
No dihedral coefficients have been assigned in the data file or via
|
|
the dihedral_coeff command.
|
|
|
|
*Dihedral style hybrid cannot have hybrid as an argument*
|
|
Self-explanatory.
|
|
|
|
*Dihedral style hybrid cannot have none as an argument*
|
|
Self-explanatory.
|
|
|
|
*Dihedral style hybrid cannot use same dihedral style twice*
|
|
Self-explanatory.
|
|
|
|
*Dihedral/improper extent > half of periodic box length*
|
|
This error was detected by the neigh_modify check yes setting. It is
|
|
an error because the dihedral atoms are so far apart it is ambiguous
|
|
how it should be defined.
|
|
|
|
*Dihedral_coeff command before dihedral_style is defined*
|
|
Coefficients cannot be set in the data file or via the dihedral_coeff
|
|
command until an dihedral_style has been assigned.
|
|
|
|
*Dihedral_coeff command before simulation box is defined*
|
|
The dihedral_coeff command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
*Dihedral_coeff command when no dihedrals allowed*
|
|
The chosen atom style does not allow for dihedrals to be defined.
|
|
|
|
*Dihedral_style command when no dihedrals allowed*
|
|
The chosen atom style does not allow for dihedrals to be defined.
|
|
|
|
*Dihedrals assigned incorrectly*
|
|
Dihedrals read in from the data file were not assigned correctly to
|
|
atoms. This means there is something invalid about the topology
|
|
definitions.
|
|
|
|
*Dihedrals defined but no dihedral types*
|
|
The data file header lists dihedrals but no dihedral types.
|
|
|
|
*Dimension command after simulation box is defined*
|
|
The dimension command cannot be used after a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
*Dispersion PPPMDisp order has been reduced below minorder*
|
|
The default minimum order is 2. This can be reset by the
|
|
kspace_modify minorder command.
|
|
|
|
*Displace_atoms command before simulation box is defined*
|
|
The displace_atoms command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
*Distance must be > 0 for compute event/displace*
|
|
Self-explanatory.
|
|
|
|
*Divide by 0 in influence function*
|
|
This should not normally occur. It is likely a problem with your
|
|
model.
|
|
|
|
*Divide by 0 in influence function of pair peri/lps*
|
|
This should not normally occur. It is likely a problem with your
|
|
model.
|
|
|
|
*Divide by 0 in variable formula*
|
|
Self-explanatory.
|
|
|
|
*Domain too large for neighbor bins*
|
|
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.
|
|
|
|
*Double precision is not supported on this accelerator*
|
|
Self-explanatory
|
|
|
|
*Dump atom/gz only writes compressed files*
|
|
The dump atom/gz output file name must have a .gz suffix.
|
|
|
|
*Dump cfg arguments can not mix xs|ys|zs with xsu|ysu|zsu*
|
|
Self-explanatory.
|
|
|
|
*Dump cfg arguments must start with 'mass type xs ys zs' or 'mass type xsu ysu zsu'*
|
|
This is a requirement of the CFG output format. See the dump cfg doc
|
|
page for more details.
|
|
|
|
*Dump cfg requires one snapshot per file*
|
|
Use the wildcard "*" character in the filename.
|
|
|
|
*Dump cfg/gz only writes compressed files*
|
|
The dump cfg/gz output file name must have a .gz suffix.
|
|
|
|
*Dump custom and fix not computed at compatible times*
|
|
The fix must produce per-atom quantities on timesteps that dump custom
|
|
needs them.
|
|
|
|
*Dump custom compute does not calculate per-atom array*
|
|
Self-explanatory.
|
|
|
|
*Dump custom compute does not calculate per-atom vector*
|
|
Self-explanatory.
|
|
|
|
*Dump custom compute does not compute per-atom info*
|
|
Self-explanatory.
|
|
|
|
*Dump custom compute vector is accessed out-of-range*
|
|
Self-explanatory.
|
|
|
|
*Dump custom fix does not compute per-atom array*
|
|
Self-explanatory.
|
|
|
|
*Dump custom fix does not compute per-atom info*
|
|
Self-explanatory.
|
|
|
|
*Dump custom fix does not compute per-atom vector*
|
|
Self-explanatory.
|
|
|
|
*Dump custom fix vector is accessed out-of-range*
|
|
Self-explanatory.
|
|
|
|
*Dump custom variable is not atom-style variable*
|
|
Only atom-style variables generate per-atom quantities, needed for
|
|
dump output.
|
|
|
|
*Dump custom/gz only writes compressed files*
|
|
The dump custom/gz output file name must have a .gz suffix.
|
|
|
|
*Dump dcd of non-matching # of atoms*
|
|
Every snapshot written by dump dcd must contain the same # of atoms.
|
|
|
|
*Dump dcd requires sorting by atom ID*
|
|
Use the dump_modify sort command to enable this.
|
|
|
|
*Dump every variable returned a bad timestep*
|
|
The variable must return a timestep greater than the current timestep.
|
|
|
|
*Dump file MPI-IO output not allowed with % in filename*
|
|
This is because a % signifies one file per processor and MPI-IO
|
|
creates one large file for all processors.
|
|
|
|
*Dump file does not contain requested snapshot*
|
|
Self-explanatory.
|
|
|
|
*Dump file is incorrectly formatted*
|
|
Self-explanatory.
|
|
|
|
*Dump image body yes requires atom style body*
|
|
Self-explanatory.
|
|
|
|
*Dump image bond not allowed with no bond types*
|
|
Self-explanatory.
|
|
|
|
*Dump image cannot perform sorting*
|
|
Self-explanatory.
|
|
|
|
*Dump image line requires atom style line*
|
|
Self-explanatory.
|
|
|
|
*Dump image persp option is not yet supported*
|
|
Self-explanatory.
|
|
|
|
*Dump image requires one snapshot per file*
|
|
Use a "*" in the filename.
|
|
|
|
*Dump image tri requires atom style tri*
|
|
Self-explanatory.
|
|
|
|
*Dump local and fix not computed at compatible times*
|
|
The fix must produce per-atom quantities on timesteps that dump local
|
|
needs them.
|
|
|
|
*Dump local attributes contain no compute or fix*
|
|
Self-explanatory.
|
|
|
|
*Dump local cannot sort by atom ID*
|
|
This is because dump local does not really dump per-atom info.
|
|
|
|
*Dump local compute does not calculate local array*
|
|
Self-explanatory.
|
|
|
|
*Dump local compute does not calculate local vector*
|
|
Self-explanatory.
|
|
|
|
*Dump local compute does not compute local info*
|
|
Self-explanatory.
|
|
|
|
*Dump local compute vector is accessed out-of-range*
|
|
Self-explanatory.
|
|
|
|
*Dump local count is not consistent across input fields*
|
|
Every column of output must be the same length.
|
|
|
|
*Dump local fix does not compute local array*
|
|
Self-explanatory.
|
|
|
|
*Dump local fix does not compute local info*
|
|
Self-explanatory.
|
|
|
|
*Dump local fix does not compute local vector*
|
|
Self-explanatory.
|
|
|
|
*Dump local fix vector is accessed out-of-range*
|
|
Self-explanatory.
|
|
|
|
*Dump modify bcolor not allowed with no bond types*
|
|
Self-explanatory.
|
|
|
|
*Dump modify bdiam not allowed with no bond types*
|
|
Self-explanatory.
|
|
|
|
*Dump modify compute ID does not compute per-atom array*
|
|
Self-explanatory.
|
|
|
|
*Dump modify compute ID does not compute per-atom info*
|
|
Self-explanatory.
|
|
|
|
*Dump modify compute ID does not compute per-atom vector*
|
|
Self-explanatory.
|
|
|
|
*Dump modify compute ID vector is not large enough*
|
|
Self-explanatory.
|
|
|
|
*Dump modify element names do not match atom types*
|
|
Number of element names must equal number of atom types.
|
|
|
|
*Dump modify fix ID does not compute per-atom array*
|
|
Self-explanatory.
|
|
|
|
*Dump modify fix ID does not compute per-atom info*
|
|
Self-explanatory.
|
|
|
|
*Dump modify fix ID does not compute per-atom vector*
|
|
Self-explanatory.
|
|
|
|
*Dump modify fix ID vector is not large enough*
|
|
Self-explanatory.
|
|
|
|
*Dump modify variable is not atom-style variable*
|
|
Self-explanatory.
|
|
|
|
*Dump sort column is invalid*
|
|
Self-explanatory.
|
|
|
|
*Dump xtc requires sorting by atom ID*
|
|
Use the dump_modify sort command to enable this.
|
|
|
|
*Dump xyz/gz only writes compressed files*
|
|
The dump xyz/gz output file name must have a .gz suffix.
|
|
|
|
*Dump_modify buffer yes not allowed for this style*
|
|
Self-explanatory.
|
|
|
|
*Dump_modify format string is too short*
|
|
There are more fields to be dumped in a line of output than your
|
|
format string specifies.
|
|
|
|
*Dump_modify region ID does not exist*
|
|
Self-explanatory.
|
|
|
|
*Dumping an atom property that isn't allocated*
|
|
The chosen atom style does not define the per-atom quantity being
|
|
dumped.
|
|
|
|
*Duplicate atom IDs exist*
|
|
Self-explanatory.
|
|
|
|
*Duplicate fields in read_dump command*
|
|
Self-explanatory.
|
|
|
|
*Duplicate particle in PeriDynamic bond - simulation box is too small*
|
|
This is likely because your box length is shorter than 2 times
|
|
the bond length.
|
|
|
|
*Electronic temperature dropped below zero*
|
|
Something has gone wrong with the fix ttm electron temperature model.
|
|
|
|
*Element not defined in potential file*
|
|
The specified element is not in the potential file.
|
|
|
|
*Empty brackets in variable*
|
|
There is no variable syntax that uses empty brackets. Check
|
|
the variable doc page.
|
|
|
|
*Energy was not tallied on needed timestep*
|
|
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.
|
|
|
|
*Epsilon or sigma reference not set by pair style in PPPMDisp*
|
|
Self-explanatory.
|
|
|
|
*Epsilon or sigma reference not set by pair style in ewald/n*
|
|
The pair style is not providing the needed epsilon or sigma values.
|
|
|
|
*Error in vdw spline: inner radius > outer radius*
|
|
A pre-tabulated spline is invalid. Likely a problem with the
|
|
potential parameters.
|
|
|
|
*Error writing averaged chunk data*
|
|
Something in the output to the file triggered an error.
|
|
|
|
*Error writing file header*
|
|
Something in the output to the file triggered an error.
|
|
|
|
*Error writing out correlation data*
|
|
Something in the output to the file triggered an error.
|
|
|
|
*Error writing out histogram data*
|
|
Something in the output to the file triggered an error.
|
|
|
|
*Error writing out time averaged data*
|
|
Something in the output to the file triggered an error.
|
|
|
|
*Failed to allocate %ld bytes for array %s*
|
|
Your LAMMPS simulation has run out of memory. You need to run a
|
|
smaller simulation or on more processors.
|
|
|
|
*Failed to open FFmpeg pipeline to file %s*
|
|
The specified file cannot be opened. Check that the path and name are
|
|
correct and writable and that the FFmpeg executable can be found and run.
|
|
|
|
*Failed to reallocate %ld bytes for array %s*
|
|
Your LAMMPS simulation has run out of memory. You need to run a
|
|
smaller simulation or on more processors.
|
|
|
|
*Fewer SRD bins than processors in some dimension*
|
|
This is not allowed. Make your SRD bin size smaller.
|
|
|
|
*File variable could not read value*
|
|
Check the file assigned to the variable.
|
|
|
|
*Final box dimension due to fix deform is < 0.0*
|
|
Self-explanatory.
|
|
|
|
*Fix %s does not allow use of dynamic group*
|
|
Dynamic groups have not yet been enabled for this fix.
|
|
|
|
*Fix ID for compute chunk/atom does not exist*
|
|
Self-explanatory.
|
|
|
|
*Fix ID for compute erotate/rigid does not exist*
|
|
Self-explanatory.
|
|
|
|
*Fix ID for compute ke/rigid does not exist*
|
|
Self-explanatory.
|
|
|
|
*Fix ID for compute reduce does not exist*
|
|
Self-explanatory.
|
|
|
|
*Fix ID for compute slice does not exist*
|
|
Self-explanatory.
|
|
|
|
*Fix ID for fix ave/atom does not exist*
|
|
Self-explanatory.
|
|
|
|
*Fix ID for fix ave/chunk does not exist*
|
|
Self-explanatory.
|
|
|
|
*Fix ID for fix ave/correlate does not exist*
|
|
Self-explanatory.
|
|
|
|
*Fix ID for fix ave/histo does not exist*
|
|
Self-explanatory.
|
|
|
|
*Fix ID for fix ave/spatial does not exist*
|
|
Self-explanatory.
|
|
|
|
*Fix ID for fix ave/time does not exist*
|
|
Self-explanatory.
|
|
|
|
*Fix ID for fix store/state does not exist*
|
|
Self-explanatory
|
|
|
|
*Fix ID for fix vector does not exist*
|
|
Self-explanatory.
|
|
|
|
*Fix ID for read_data does not exist*
|
|
Self-explanatory.
|
|
|
|
*Fix ID for velocity does not exist*
|
|
Self-explanatory.
|
|
|
|
*Fix ID must be alphanumeric or underscore characters*
|
|
Self-explanatory.
|
|
|
|
*Fix SRD: bad bin assignment for SRD advection*
|
|
Something has gone wrong in your SRD model; try using more
|
|
conservative settings.
|
|
|
|
*Fix SRD: bad search bin assignment*
|
|
Something has gone wrong in your SRD model; try using more
|
|
conservative settings.
|
|
|
|
*Fix SRD: bad stencil bin for big particle*
|
|
Something has gone wrong in your SRD model; try using more
|
|
conservative settings.
|
|
|
|
*Fix SRD: too many big particles in bin*
|
|
Reset the ATOMPERBIN parameter at the top of fix_srd.cpp
|
|
to a larger value, and re-compile the code.
|
|
|
|
*Fix SRD: too many walls in bin*
|
|
This should not happen unless your system has been setup incorrectly.
|
|
|
|
*Fix adapt interface to this pair style not supported*
|
|
New coding for the pair style would need to be done.
|
|
|
|
*Fix adapt kspace style does not exist*
|
|
Self-explanatory.
|
|
|
|
*Fix adapt pair style does not exist*
|
|
Self-explanatory
|
|
|
|
*Fix adapt pair style param not supported*
|
|
The pair style does not know about the parameter you specified.
|
|
|
|
*Fix adapt requires atom attribute charge*
|
|
The atom style being used does not specify an atom charge.
|
|
|
|
*Fix adapt requires atom attribute diameter*
|
|
The atom style being used does not specify an atom diameter.
|
|
|
|
*Fix adapt type pair range is not valid for pair hybrid sub-style*
|
|
Self-explanatory.
|
|
|
|
*Fix append/atoms requires a lattice be defined*
|
|
Use the lattice command for this purpose.
|
|
|
|
*Fix ave/atom compute array is accessed out-of-range*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/atom compute does not calculate a per-atom array*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/atom compute does not calculate a per-atom vector*
|
|
A compute used by fix ave/atom must generate per-atom values.
|
|
|
|
*Fix ave/atom compute does not calculate per-atom values*
|
|
A compute used by fix ave/atom must generate per-atom values.
|
|
|
|
*Fix ave/atom fix array is accessed out-of-range*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/atom fix does not calculate a per-atom array*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/atom fix does not calculate a per-atom vector*
|
|
A fix used by fix ave/atom must generate per-atom values.
|
|
|
|
*Fix ave/atom fix does not calculate per-atom values*
|
|
A fix used by fix ave/atom must generate per-atom values.
|
|
|
|
*Fix ave/atom variable is not atom-style variable*
|
|
A variable used by fix ave/atom must generate per-atom values.
|
|
|
|
*Fix ave/chunk compute does not calculate a per-atom array*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/chunk compute does not calculate a per-atom vector*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/chunk compute does not calculate per-atom values*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/chunk compute vector is accessed out-of-range*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/chunk does not use chunk/atom compute*
|
|
The specified conpute is not for a compute chunk/atom command.
|
|
|
|
*Fix ave/chunk fix does not calculate a per-atom array*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/chunk fix does not calculate a per-atom vector*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/chunk fix does not calculate per-atom values*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/chunk fix vector is accessed out-of-range*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/chunk variable is not atom-style variable*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/correlate compute does not calculate a scalar*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/correlate compute does not calculate a vector*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/correlate compute vector is accessed out-of-range*
|
|
The index for the vector is out of bounds.
|
|
|
|
*Fix ave/correlate fix does not calculate a scalar*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/correlate fix does not calculate a vector*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/correlate fix vector is accessed out-of-range*
|
|
The index for the vector is out of bounds.
|
|
|
|
*Fix ave/correlate variable is not equal-style variable*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo cannot input local values in scalar mode*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo cannot input per-atom values in scalar mode*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo compute array is accessed out-of-range*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo compute does not calculate a global array*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo compute does not calculate a global scalar*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo compute does not calculate a global vector*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo compute does not calculate a local array*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo compute does not calculate a local vector*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo compute does not calculate a per-atom array*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo compute does not calculate a per-atom vector*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo compute does not calculate local values*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo compute does not calculate per-atom values*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo compute vector is accessed out-of-range*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo fix array is accessed out-of-range*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo fix does not calculate a global array*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo fix does not calculate a global scalar*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo fix does not calculate a global vector*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo fix does not calculate a local array*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo fix does not calculate a local vector*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo fix does not calculate a per-atom array*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo fix does not calculate a per-atom vector*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo fix does not calculate local values*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo fix does not calculate per-atom values*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo fix vector is accessed out-of-range*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo input is invalid compute*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo input is invalid fix*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo input is invalid variable*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/histo inputs are not all global, peratom, or local*
|
|
All inputs in a single fix ave/histo command must be of the
|
|
same style.
|
|
|
|
*Fix ave/histo/weight value and weight vector lengths do not match*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/spatial compute does not calculate a per-atom array*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/spatial compute does not calculate a per-atom vector*
|
|
A compute used by fix ave/spatial must generate per-atom values.
|
|
|
|
*Fix ave/spatial compute does not calculate per-atom values*
|
|
A compute used by fix ave/spatial must generate per-atom values.
|
|
|
|
*Fix ave/spatial compute vector is accessed out-of-range*
|
|
The index for the vector is out of bounds.
|
|
|
|
*Fix ave/spatial fix does not calculate a per-atom array*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/spatial fix does not calculate a per-atom vector*
|
|
A fix used by fix ave/spatial must generate per-atom values.
|
|
|
|
*Fix ave/spatial fix does not calculate per-atom values*
|
|
A fix used by fix ave/spatial must generate per-atom values.
|
|
|
|
*Fix ave/spatial fix vector is accessed out-of-range*
|
|
The index for the vector is out of bounds.
|
|
|
|
*Fix ave/spatial for triclinic boxes requires units reduced*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/spatial settings invalid with changing box size*
|
|
If the box size changes, only the units reduced option can be
|
|
used.
|
|
|
|
*Fix ave/spatial variable is not atom-style variable*
|
|
A variable used by fix ave/spatial must generate per-atom values.
|
|
|
|
*Fix ave/time cannot set output array intensive/extensive from these inputs*
|
|
One of more of the vector inputs has individual elements which are
|
|
flagged as intensive or extensive. Such an input cannot be flagged as
|
|
all intensive/extensive when turned into an array by fix ave/time.
|
|
|
|
*Fix ave/time cannot use variable with vector mode*
|
|
Variables produce scalar values.
|
|
|
|
*Fix ave/time columns are inconsistent lengths*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/time compute array is accessed out-of-range*
|
|
An index for the array is out of bounds.
|
|
|
|
*Fix ave/time compute does not calculate a scalar*
|
|
Self-explantory.
|
|
|
|
*Fix ave/time compute does not calculate a vector*
|
|
Self-explantory.
|
|
|
|
*Fix ave/time compute does not calculate an array*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/time compute vector is accessed out-of-range*
|
|
The index for the vector is out of bounds.
|
|
|
|
*Fix ave/time fix array cannot be variable length*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/time fix array is accessed out-of-range*
|
|
An index for the array is out of bounds.
|
|
|
|
*Fix ave/time fix does not calculate a scalar*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/time fix does not calculate a vector*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/time fix does not calculate an array*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/time fix vector cannot be variable length*
|
|
Self-explanatory.
|
|
|
|
*Fix ave/time fix vector is accessed out-of-range*
|
|
The index for the vector is out of bounds.
|
|
|
|
*Fix ave/time variable is not equal-style variable*
|
|
Self-explanatory.
|
|
|
|
*Fix balance rcb cannot be used with comm_style brick*
|
|
Comm_style tiled must be used instead.
|
|
|
|
*Fix balance shift string is invalid*
|
|
The string can only contain the characters "x", "y", or "z".
|
|
|
|
*Fix bond/break needs ghost atoms from further away*
|
|
This is because the fix needs to walk bonds to a certain distance to
|
|
acquire needed info, The comm_modify cutoff command can be used to
|
|
extend the communication range.
|
|
|
|
*Fix bond/create angle type is invalid*
|
|
Self-explanatory.
|
|
|
|
*Fix bond/create cutoff is longer than pairwise cutoff*
|
|
This is not allowed because bond creation is done using the
|
|
pairwise neighbor list.
|
|
|
|
*Fix bond/create dihedral type is invalid*
|
|
Self-explanatory.
|
|
|
|
*Fix bond/create improper type is invalid*
|
|
Self-explanatory.
|
|
|
|
*Fix bond/create induced too many angles/dihedrals/impropers per atom*
|
|
See the read_data command for info on setting the "extra angle per
|
|
atom", etc header values to allow for additional angles, etc to be
|
|
formed.
|
|
|
|
*Fix bond/create needs ghost atoms from further away*
|
|
This is because the fix needs to walk bonds to a certain distance to
|
|
acquire needed info, The comm_modify cutoff command can be used to
|
|
extend the communication range.
|
|
|
|
*Fix bond/swap cannot use dihedral or improper styles*
|
|
These styles cannot be defined when using this fix.
|
|
|
|
*Fix bond/swap requires pair and bond styles*
|
|
Self-explanatory.
|
|
|
|
*Fix bond/swap requires special_bonds = 0,1,1*
|
|
Self-explanatory.
|
|
|
|
*Fix box/relax generated negative box length*
|
|
The pressure being applied is likely too large. Try applying
|
|
it incrementally, to build to the high pressure.
|
|
|
|
*Fix command before simulation box is defined*
|
|
The fix command cannot be used before a read_data, read_restart, or
|
|
create_box command.
|
|
|
|
*Fix deform cannot use yz variable with xy*
|
|
The yz setting cannot be a variable if xy deformation is also
|
|
specified. This is because LAMMPS cannot determine if the yz setting
|
|
will induce a box flip which would be invalid if xy is also changing.
|
|
|
|
*Fix deform is changing yz too much with xy*
|
|
When both yz and xy are changing, it induces changes in xz if the
|
|
box must flip from one tilt extreme to another. Thus it is not
|
|
allowed for yz to grow so much that a flip is induced.
|
|
|
|
*Fix deform tilt factors require triclinic box*
|
|
Cannot deform the tilt factors of a simulation box unless it
|
|
is a triclinic (non-orthogonal) box.
|
|
|
|
*Fix deform volume setting is invalid*
|
|
Cannot use volume style unless other dimensions are being controlled.
|
|
|
|
*Fix deposit and fix rigid/small not using same molecule template ID*
|
|
Self-explanatory.
|
|
|
|
*Fix deposit and fix shake not using same molecule template ID*
|
|
Self-explanatory.
|
|
|
|
*Fix deposit molecule must have atom types*
|
|
The defined molecule does not specify atom types.
|
|
|
|
*Fix deposit molecule must have coordinates*
|
|
The defined molecule does not specify coordinates.
|
|
|
|
*Fix deposit molecule template ID must be same as atom_style template ID*
|
|
When using atom_style template, you cannot deposit molecules that are
|
|
not in that template.
|
|
|
|
*Fix deposit region cannot be dynamic*
|
|
Only static regions can be used with fix deposit.
|
|
|
|
*Fix deposit region does not support a bounding box*
|
|
Not all regions represent bounded volumes. You cannot use
|
|
such a region with the fix deposit command.
|
|
|
|
*Fix deposit shake fix does not exist*
|
|
Self-explanatory.
|
|
|
|
*Fix efield requires atom attribute q or mu*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Fix efield with dipoles cannot use atom-style variables*
|
|
This option is not supported.
|
|
|
|
*Fix evaporate molecule requires atom attribute molecule*
|
|
The atom style being used does not define a molecule ID.
|
|
|
|
*Fix external callback function not set*
|
|
This must be done by an external program in order to use this fix.
|
|
|
|
*Fix for fix ave/atom not computed at compatible time*
|
|
Fixes generate their values on specific timesteps. Fix ave/atom is
|
|
requesting a value on a non-allowed timestep.
|
|
|
|
*Fix for fix ave/chunk not computed at compatible time*
|
|
Fixes generate their values on specific timesteps. Fix ave/chunk is
|
|
requesting a value on a non-allowed timestep.
|
|
|
|
*Fix for fix ave/correlate not computed at compatible time*
|
|
Fixes generate their values on specific timesteps. Fix ave/correlate
|
|
is requesting a value on a non-allowed timestep.
|
|
|
|
*Fix for fix ave/histo not computed at compatible time*
|
|
Fixes generate their values on specific timesteps. Fix ave/histo is
|
|
requesting a value on a non-allowed timestep.
|
|
|
|
*Fix for fix ave/spatial not computed at compatible time*
|
|
Fixes generate their values on specific timesteps. Fix ave/spatial is
|
|
requesting a value on a non-allowed timestep.
|
|
|
|
*Fix for fix ave/time not computed at compatible time*
|
|
Fixes generate their values on specific timesteps. Fix ave/time
|
|
is requesting a value on a non-allowed timestep.
|
|
|
|
*Fix for fix store/state not computed at compatible time*
|
|
Fixes generate their values on specific timesteps. Fix store/state
|
|
is requesting a value on a non-allowed timestep.
|
|
|
|
*Fix for fix vector not computed at compatible time*
|
|
Fixes generate their values on specific timesteps. Fix vector is
|
|
requesting a value on a non-allowed timestep.
|
|
|
|
*Fix freeze requires atom attribute torque*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Fix gcmc and fix shake not using same molecule template ID*
|
|
Self-explanatory.
|
|
|
|
*Fix gcmc atom has charge, but atom style does not*
|
|
Self-explanatory.
|
|
|
|
*Fix gcmc cannot exchange individual atoms belonging to a molecule*
|
|
This is an error since you should not delete only one atom of a
|
|
molecule. The user has specified atomic (non-molecular) gas
|
|
exchanges, but an atom belonging to a molecule could be deleted.
|
|
|
|
*Fix gcmc does not (yet) work with atom_style template*
|
|
Self-explanatory.
|
|
|
|
*Fix gcmc molecule command requires that atoms have molecule attributes*
|
|
Should not choose the gcmc molecule feature if no molecules are being
|
|
simulated. The general molecule flag is off, but gcmc's molecule flag
|
|
is on.
|
|
|
|
*Fix gcmc molecule has charges, but atom style does not*
|
|
Self-explanatory.
|
|
|
|
*Fix gcmc molecule must have atom types*
|
|
The defined molecule does not specify atom types.
|
|
|
|
*Fix gcmc molecule must have coordinates*
|
|
The defined molecule does not specify coordinates.
|
|
|
|
*Fix gcmc molecule template ID must be same as atom_style template ID*
|
|
When using atom_style template, you cannot insert molecules that are
|
|
not in that template.
|
|
|
|
*Fix gcmc put atom outside box*
|
|
This should not normally happen. Contact the developers.
|
|
|
|
*Fix gcmc ran out of available atom IDs*
|
|
See the setting for tagint in the src/lmptype.h file.
|
|
|
|
*Fix gcmc ran out of available molecule IDs*
|
|
See the setting for tagint in the src/lmptype.h file.
|
|
|
|
*Fix gcmc region cannot be dynamic*
|
|
Only static regions can be used with fix gcmc.
|
|
|
|
*Fix gcmc region does not support a bounding box*
|
|
Not all regions represent bounded volumes. You cannot use
|
|
such a region with the fix gcmc command.
|
|
|
|
*Fix gcmc region extends outside simulation box*
|
|
Self-explanatory.
|
|
|
|
*Fix gcmc shake fix does not exist*
|
|
Self-explanatory.
|
|
|
|
*Fix gld c coefficients must be >= 0*
|
|
Self-explanatory.
|
|
|
|
*Fix gld needs more prony series coefficients*
|
|
Self-explanatory.
|
|
|
|
*Fix gld prony terms must be > 0*
|
|
Self-explanatory.
|
|
|
|
*Fix gld series type must be pprony for now*
|
|
Self-explanatory.
|
|
|
|
*Fix gld start temperature must be >= 0*
|
|
Self-explanatory.
|
|
|
|
*Fix gld stop temperature must be >= 0*
|
|
Self-explanatory.
|
|
|
|
*Fix gld tau coefficients must be > 0*
|
|
Self-explanatory.
|
|
|
|
*Fix heat group has no atoms*
|
|
Self-explanatory.
|
|
|
|
*Fix heat kinetic energy of an atom went negative*
|
|
This will cause the velocity rescaling about to be performed by fix
|
|
heat to be invalid.
|
|
|
|
*Fix heat kinetic energy went negative*
|
|
This will cause the velocity rescaling about to be performed by fix
|
|
heat to be invalid.
|
|
|
|
*Fix in variable not computed at compatible time*
|
|
Fixes generate their values on specific timesteps. The variable is
|
|
requesting the values on a non-allowed timestep.
|
|
|
|
*Fix langevin angmom is not yet implemented with kokkos*
|
|
This option is not yet available.
|
|
|
|
*Fix langevin angmom requires atom style ellipsoid*
|
|
Self-explanatory.
|
|
|
|
*Fix langevin angmom requires extended particles*
|
|
This fix option cannot be used with point paritlces.
|
|
|
|
*Fix langevin omega is not yet implemented with kokkos*
|
|
This option is not yet available.
|
|
|
|
*Fix langevin omega requires atom style sphere*
|
|
Self-explanatory.
|
|
|
|
*Fix langevin omega requires extended particles*
|
|
One of the particles has radius 0.0.
|
|
|
|
*Fix langevin period must be > 0.0*
|
|
The time window for temperature relaxation must be > 0
|
|
|
|
*Fix langevin variable returned negative temperature*
|
|
Self-explanatory.
|
|
|
|
*Fix momentum group has no atoms*
|
|
Self-explanatory.
|
|
|
|
*Fix move cannot define z or vz variable for 2d problem*
|
|
Self-explanatory.
|
|
|
|
*Fix move cannot rotate aroung non z-axis for 2d problem*
|
|
Self-explanatory.
|
|
|
|
*Fix move cannot set linear z motion for 2d problem*
|
|
Self-explanatory.
|
|
|
|
*Fix move cannot set wiggle z motion for 2d problem*
|
|
Self-explanatory.
|
|
|
|
*Fix msst compute ID does not compute potential energy*
|
|
Self-explanatory.
|
|
|
|
*Fix msst compute ID does not compute pressure*
|
|
Self-explanatory.
|
|
|
|
*Fix msst compute ID does not compute temperature*
|
|
Self-explanatory.
|
|
|
|
*Fix msst requires a periodic box*
|
|
Self-explanatory.
|
|
|
|
*Fix msst tscale must satisfy 0 <= tscale < 1*
|
|
Self-explanatory.
|
|
|
|
*Fix npt/nph has tilted box too far in one step - periodic cell is too far from equilibrium state*
|
|
Self-explanatory. The change in the box tilt is too extreme
|
|
on a short timescale.
|
|
|
|
*Fix nve/asphere requires extended particles*
|
|
This fix can only be used for particles with a shape setting.
|
|
|
|
*Fix nve/asphere/noforce requires atom style ellipsoid*
|
|
Self-explanatory.
|
|
|
|
*Fix nve/asphere/noforce requires extended particles*
|
|
One of the particles is not an ellipsoid.
|
|
|
|
*Fix nve/body requires atom style body*
|
|
Self-explanatory.
|
|
|
|
*Fix nve/body requires bodies*
|
|
This fix can only be used for particles that are bodies.
|
|
|
|
*Fix nve/line can only be used for 2d simulations*
|
|
Self-explanatory.
|
|
|
|
*Fix nve/line requires atom style line*
|
|
Self-explanatory.
|
|
|
|
*Fix nve/line requires line particles*
|
|
Self-explanatory.
|
|
|
|
*Fix nve/sphere dipole requires atom attribute mu*
|
|
An atom style with this attribute is needed.
|
|
|
|
*Fix nve/sphere requires atom style sphere*
|
|
Self-explanatory.
|
|
|
|
*Fix nve/sphere requires extended particles*
|
|
This fix can only be used for particles of a finite size.
|
|
|
|
*Fix nve/tri can only be used for 3d simulations*
|
|
Self-explanatory.
|
|
|
|
*Fix nve/tri requires atom style tri*
|
|
Self-explanatory.
|
|
|
|
*Fix nve/tri requires tri particles*
|
|
Self-explanatory.
|
|
|
|
*Fix nvt/nph/npt asphere requires extended particles*
|
|
The shape setting for a particle in the fix group has shape = 0.0,
|
|
which means it is a point particle.
|
|
|
|
*Fix nvt/nph/npt body requires bodies*
|
|
Self-explanatory.
|
|
|
|
*Fix nvt/nph/npt sphere requires atom style sphere*
|
|
Self-explanatory.
|
|
|
|
*Fix nvt/npt/nph damping parameters must be > 0.0*
|
|
Self-explanatory.
|
|
|
|
*Fix nvt/npt/nph dilate group ID does not exist*
|
|
Self-explanatory.
|
|
|
|
*Fix nvt/sphere requires extended particles*
|
|
This fix can only be used for particles of a finite size.
|
|
|
|
*Fix orient/fcc file open failed*
|
|
The fix orient/fcc command could not open a specified file.
|
|
|
|
*Fix orient/fcc file read failed*
|
|
The fix orient/fcc command could not read the needed parameters from a
|
|
specified file.
|
|
|
|
*Fix orient/fcc found self twice*
|
|
The neighbor lists used by fix orient/fcc are messed up. If this
|
|
error occurs, it is likely a bug, so send an email to the
|
|
`developers <http://lammps.sandia.gov/authors.html>`_.
|
|
|
|
*Fix peri neigh does not exist*
|
|
Somehow a fix that the pair style defines has been deleted.
|
|
|
|
*Fix pour and fix rigid/small not using same molecule template ID*
|
|
Self-explanatory.
|
|
|
|
*Fix pour and fix shake not using same molecule template ID*
|
|
Self-explanatory.
|
|
|
|
*Fix pour insertion count per timestep is 0*
|
|
Self-explanatory.
|
|
|
|
*Fix pour molecule must have atom types*
|
|
The defined molecule does not specify atom types.
|
|
|
|
*Fix pour molecule must have coordinates*
|
|
The defined molecule does not specify coordinates.
|
|
|
|
*Fix pour molecule template ID must be same as atom style template ID*
|
|
When using atom_style template, you cannot pour molecules that are
|
|
not in that template.
|
|
|
|
*Fix pour polydisperse fractions do not sum to 1.0*
|
|
Self-explanatory.
|
|
|
|
*Fix pour region ID does not exist*
|
|
Self-explanatory.
|
|
|
|
*Fix pour region cannot be dynamic*
|
|
Only static regions can be used with fix pour.
|
|
|
|
*Fix pour region does not support a bounding box*
|
|
Not all regions represent bounded volumes. You cannot use
|
|
such a region with the fix pour command.
|
|
|
|
*Fix pour requires atom attributes radius, rmass*
|
|
The atom style defined does not have these attributes.
|
|
|
|
*Fix pour rigid fix does not exist*
|
|
Self-explanatory.
|
|
|
|
*Fix pour shake fix does not exist*
|
|
Self-explanatory.
|
|
|
|
*Fix press/berendsen damping parameters must be > 0.0*
|
|
Self-explanatory.
|
|
|
|
*Fix property/atom cannot specify mol twice*
|
|
Self-explanatory.
|
|
|
|
*Fix property/atom cannot specify q twice*
|
|
Self-explanatory.
|
|
|
|
*Fix property/atom mol when atom_style already has molecule attribute*
|
|
Self-explanatory.
|
|
|
|
*Fix property/atom q when atom_style already has charge attribute*
|
|
Self-explanatory.
|
|
|
|
*Fix property/atom vector name already exists*
|
|
The name for an integer or floating-point vector must be unique.
|
|
|
|
*Fix qeq has negative upper Taper radius cutoff*
|
|
Self-explanatory.
|
|
|
|
*Fix qeq/comb group has no atoms*
|
|
Self-explanatory.
|
|
|
|
*Fix qeq/comb requires atom attribute q*
|
|
An atom style with charge must be used to perform charge equilibration.
|
|
|
|
*Fix qeq/dynamic group has no atoms*
|
|
Self-explanatory.
|
|
|
|
*Fix qeq/dynamic requires atom attribute q*
|
|
Self-explanatory.
|
|
|
|
*Fix qeq/fire group has no atoms*
|
|
Self-explanatory.
|
|
|
|
*Fix qeq/fire requires atom attribute q*
|
|
Self-explanatory.
|
|
|
|
*Fix qeq/point group has no atoms*
|
|
Self-explanatory.
|
|
|
|
*Fix qeq/point has insufficient QEq matrix size*
|
|
Occurs when number of neighbor atoms for an atom increased too much
|
|
during a run. Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and
|
|
recompile.
|
|
|
|
*Fix qeq/point requires atom attribute q*
|
|
Self-explanatory.
|
|
|
|
*Fix qeq/shielded group has no atoms*
|
|
Self-explanatory.
|
|
|
|
*Fix qeq/shielded has insufficient QEq matrix size*
|
|
Occurs when number of neighbor atoms for an atom increased too much
|
|
during a run. Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and
|
|
recompile.
|
|
|
|
*Fix qeq/shielded requires atom attribute q*
|
|
Self-explanatory.
|
|
|
|
*Fix qeq/slater could not extract params from pair coul/streitz*
|
|
This should not happen unless pair coul/streitz has been altered.
|
|
|
|
*Fix qeq/slater group has no atoms*
|
|
Self-explanatory.
|
|
|
|
*Fix qeq/slater has insufficient QEq matrix size*
|
|
Occurs when number of neighbor atoms for an atom increased too much
|
|
during a run. Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and
|
|
recompile.
|
|
|
|
*Fix qeq/slater requires atom attribute q*
|
|
Self-explanatory.
|
|
|
|
*Fix reax/bonds numbonds > nsbmax_most*
|
|
The limit of the number of bonds expected by the ReaxFF force field
|
|
was exceeded.
|
|
|
|
*Fix recenter group has no atoms*
|
|
Self-explanatory.
|
|
|
|
*Fix restrain requires an atom map, see atom_modify*
|
|
Self-explanatory.
|
|
|
|
*Fix rigid atom has non-zero image flag in a non-periodic dimension*
|
|
Image flags for non-periodic dimensions should not be set.
|
|
|
|
*Fix rigid file has no lines*
|
|
Self-explanatory.
|
|
|
|
*Fix rigid langevin period must be > 0.0*
|
|
Self-explanatory.
|
|
|
|
*Fix rigid molecule requires atom attribute molecule*
|
|
Self-explanatory.
|
|
|
|
*Fix rigid npt/nph dilate group ID does not exist*
|
|
Self-explanatory.
|
|
|
|
*Fix rigid npt/nph does not yet allow triclinic box*
|
|
This is a current restriction in LAMMPS.
|
|
|
|
*Fix rigid npt/nph period must be > 0.0*
|
|
Self-explanatory.
|
|
|
|
*Fix rigid npt/small t_chain should not be less than 1*
|
|
Self-explanatory.
|
|
|
|
*Fix rigid npt/small t_order must be 3 or 5*
|
|
Self-explanatory.
|
|
|
|
*Fix rigid nvt/npt/nph damping parameters must be > 0.0*
|
|
Self-explanatory.
|
|
|
|
*Fix rigid nvt/small t_chain should not be less than 1*
|
|
Self-explanatory.
|
|
|
|
*Fix rigid nvt/small t_iter should not be less than 1*
|
|
Self-explanatory.
|
|
|
|
*Fix rigid nvt/small t_order must be 3 or 5*
|
|
Self-explanatory.
|
|
|
|
*Fix rigid xy torque cannot be on for 2d simulation*
|
|
Self-explanatory.
|
|
|
|
*Fix rigid z force cannot be on for 2d simulation*
|
|
Self-explanatory.
|
|
|
|
*Fix rigid/npt period must be > 0.0*
|
|
Self-explanatory.
|
|
|
|
*Fix rigid/npt temperature order must be 3 or 5*
|
|
Self-explanatory.
|
|
|
|
*Fix rigid/npt/small period must be > 0.0*
|
|
Self-explanatory.
|
|
|
|
*Fix rigid/nvt period must be > 0.0*
|
|
Self-explanatory.
|
|
|
|
*Fix rigid/nvt temperature order must be 3 or 5*
|
|
Self-explanatory.
|
|
|
|
*Fix rigid/nvt/small period must be > 0.0*
|
|
Self-explanatory.
|
|
|
|
*Fix rigid/small atom has non-zero image flag in a non-periodic dimension*
|
|
Image flags for non-periodic dimensions should not be set.
|
|
|
|
*Fix rigid/small langevin period must be > 0.0*
|
|
Self-explanatory.
|
|
|
|
*Fix rigid/small molecule must have atom types*
|
|
The defined molecule does not specify atom types.
|
|
|
|
*Fix rigid/small molecule must have coordinates*
|
|
The defined molecule does not specify coordinates.
|
|
|
|
*Fix rigid/small npt/nph period must be > 0.0*
|
|
Self-explanatory.
|
|
|
|
*Fix rigid/small nvt/npt/nph damping parameters must be > 0.0*
|
|
Self-explanatory.
|
|
|
|
*Fix rigid/small nvt/npt/nph dilate group ID does not exist*
|
|
Self-explanatory.
|
|
|
|
*Fix rigid/small requires an atom map, see atom_modify*
|
|
Self-explanatory.
|
|
|
|
*Fix rigid/small requires atom attribute molecule*
|
|
Self-explanatory.
|
|
|
|
*Fix rigid: Bad principal moments*
|
|
The principal moments of inertia computed for a rigid body
|
|
are not within the required tolerances.
|
|
|
|
*Fix shake cannot be used with minimization*
|
|
Cannot use fix shake while doing an energy minimization since
|
|
it turns off bonds that should contribute to the energy.
|
|
|
|
*Fix shake molecule template must have shake info*
|
|
The defined molecule does not specify SHAKE information.
|
|
|
|
*Fix spring couple group ID does not exist*
|
|
Self-explanatory.
|
|
|
|
*Fix srd can only currently be used with comm_style brick*
|
|
This is a current restriction in LAMMPS.
|
|
|
|
*Fix srd lamda must be >= 0.6 of SRD grid size*
|
|
This is a requirement for accuracy reasons.
|
|
|
|
*Fix srd no-slip requires atom attribute torque*
|
|
This is because the SRD collisions will impart torque to the solute
|
|
particles.
|
|
|
|
*Fix srd requires SRD particles all have same mass*
|
|
Self-explanatory.
|
|
|
|
*Fix srd requires ghost atoms store velocity*
|
|
Use the comm_modify vel yes command to enable this.
|
|
|
|
*Fix srd requires newton pair on*
|
|
Self-explanatory.
|
|
|
|
*Fix store/state compute array is accessed out-of-range*
|
|
Self-explanatory.
|
|
|
|
*Fix store/state compute does not calculate a per-atom array*
|
|
The compute calculates a per-atom vector.
|
|
|
|
*Fix store/state compute does not calculate a per-atom vector*
|
|
The compute calculates a per-atom vector.
|
|
|
|
*Fix store/state compute does not calculate per-atom values*
|
|
Computes that calculate global or local quantities cannot be used
|
|
with fix store/state.
|
|
|
|
*Fix store/state fix array is accessed out-of-range*
|
|
Self-explanatory.
|
|
|
|
*Fix store/state fix does not calculate a per-atom array*
|
|
The fix calculates a per-atom vector.
|
|
|
|
*Fix store/state fix does not calculate a per-atom vector*
|
|
The fix calculates a per-atom array.
|
|
|
|
*Fix store/state fix does not calculate per-atom values*
|
|
Fixes that calculate global or local quantities cannot be used with
|
|
fix store/state.
|
|
|
|
*Fix store/state for atom property that isn't allocated*
|
|
Self-explanatory.
|
|
|
|
*Fix store/state variable is not atom-style variable*
|
|
Only atom-style variables calculate per-atom quantities.
|
|
|
|
*Fix temp/berendsen period must be > 0.0*
|
|
Self-explanatory.
|
|
|
|
*Fix temp/berendsen variable returned negative temperature*
|
|
Self-explanatory.
|
|
|
|
*Fix temp/csld is not compatible with fix rattle or fix shake*
|
|
These two commands cannot currently be used together with fix temp/csld.
|
|
|
|
*Fix temp/csld variable returned negative temperature*
|
|
Self-explanatory.
|
|
|
|
*Fix temp/csvr variable returned negative temperature*
|
|
Self-explanatory.
|
|
|
|
*Fix temp/rescale variable returned negative temperature*
|
|
Self-explanatory.
|
|
|
|
*Fix tfmc displacement length must be > 0*
|
|
Self-explanatory.
|
|
|
|
*Fix tfmc is not compatible with fix shake*
|
|
These two commands cannot currently be used together.
|
|
|
|
*Fix tfmc temperature must be > 0*
|
|
Self-explanatory.
|
|
|
|
*Fix thermal/conductivity swap value must be positive*
|
|
Self-explanatory.
|
|
|
|
*Fix tmd must come after integration fixes*
|
|
Any fix tmd command must appear in the input script after all time
|
|
integration fixes (nve, nvt, npt). See the fix tmd documentation for
|
|
details.
|
|
|
|
*Fix ttm electron temperatures must be > 0.0*
|
|
Self-explanatory.
|
|
|
|
*Fix ttm electronic_density must be > 0.0*
|
|
Self-explanatory.
|
|
|
|
*Fix ttm electronic_specific_heat must be > 0.0*
|
|
Self-explanatory.
|
|
|
|
*Fix ttm electronic_thermal_conductivity must be >= 0.0*
|
|
Self-explanatory.
|
|
|
|
*Fix ttm gamma_p must be > 0.0*
|
|
Self-explanatory.
|
|
|
|
*Fix ttm gamma_s must be >= 0.0*
|
|
Self-explanatory.
|
|
|
|
*Fix ttm number of nodes must be > 0*
|
|
Self-explanatory.
|
|
|
|
*Fix ttm v_0 must be >= 0.0*
|
|
Self-explanatory.
|
|
|
|
*Fix used in compute chunk/atom not computed at compatible time*
|
|
The chunk/atom compute cannot query the output of the fix on a timestep
|
|
it is needed.
|
|
|
|
*Fix used in compute reduce not computed at compatible time*
|
|
Fixes generate their values on specific timesteps. Compute reduce is
|
|
requesting a value on a non-allowed timestep.
|
|
|
|
*Fix used in compute slice not computed at compatible time*
|
|
Fixes generate their values on specific timesteps. Compute slice is
|
|
requesting a value on a non-allowed timestep.
|
|
|
|
*Fix vector cannot set output array intensive/extensive from these inputs*
|
|
The inputs to the command have conflicting intensive/extensive attributes.
|
|
You need to use more than one fix vector command.
|
|
|
|
*Fix vector compute does not calculate a scalar*
|
|
Self-explanatory.
|
|
|
|
*Fix vector compute does not calculate a vector*
|
|
Self-explanatory.
|
|
|
|
*Fix vector compute vector is accessed out-of-range*
|
|
Self-explanatory.
|
|
|
|
*Fix vector fix does not calculate a scalar*
|
|
Self-explanatory.
|
|
|
|
*Fix vector fix does not calculate a vector*
|
|
Self-explanatory.
|
|
|
|
*Fix vector fix vector is accessed out-of-range*
|
|
Self-explanatory.
|
|
|
|
*Fix vector variable is not equal-style variable*
|
|
Self-explanatory.
|
|
|
|
*Fix viscosity swap value must be positive*
|
|
Self-explanatory.
|
|
|
|
*Fix viscosity vtarget value must be positive*
|
|
Self-explanatory.
|
|
|
|
*Fix wall cutoff <= 0.0*
|
|
Self-explanatory.
|
|
|
|
*Fix wall/colloid requires atom style sphere*
|
|
Self-explanatory.
|
|
|
|
*Fix wall/colloid requires extended particles*
|
|
One of the particles has radius 0.0.
|
|
|
|
*Fix wall/gran is incompatible with Pair style*
|
|
Must use a granular pair style to define the parameters needed for
|
|
this fix.
|
|
|
|
*Fix wall/gran requires atom style sphere*
|
|
Self-explanatory.
|
|
|
|
*Fix wall/piston command only available at zlo*
|
|
The face keyword must be zlo.
|
|
|
|
*Fix wall/region colloid requires atom style sphere*
|
|
Self-explanatory.
|
|
|
|
*Fix wall/region colloid requires extended particles*
|
|
One of the particles has radius 0.0.
|
|
|
|
*Fix wall/region cutoff <= 0.0*
|
|
Self-explanatory.
|
|
|
|
*Fix_modify pressure ID does not compute pressure*
|
|
The compute ID assigned to the fix must compute pressure.
|
|
|
|
*Fix_modify temperature ID does not compute temperature*
|
|
The compute ID assigned to the fix must compute temperature.
|
|
|
|
*For triclinic deformation, specified target stress must be hydrostatic*
|
|
Triclinic pressure control is allowed using the tri keyword, but
|
|
non-hydrostatic pressure control can not be used in this case.
|
|
|
|
*Found no restart file matching pattern*
|
|
When using a "*" in the restart file name, no matching file was found.
|
|
|
|
*GPU library not compiled for this accelerator*
|
|
Self-explanatory.
|
|
|
|
*GPU package does not (yet) work with atom_style template*
|
|
Self-explanatory.
|
|
|
|
*GPU particle split must be set to 1 for this pair style.*
|
|
For this pair style, you cannot run part of the force calculation on
|
|
the host. See the package command.
|
|
|
|
*GPU split param must be positive for hybrid pair styles*
|
|
See the package gpu command.
|
|
|
|
*GPUs are requested but Kokkos has not been compiled for CUDA*
|
|
Recompile Kokkos with CUDA support to use GPUs.
|
|
|
|
*Ghost velocity forward comm not yet implemented with Kokkos*
|
|
This is a current restriction.
|
|
|
|
*Gmask function in equal-style variable formula*
|
|
Gmask is per-atom operation.
|
|
|
|
*Gravity changed since fix pour was created*
|
|
The gravity vector defined by fix gravity must be static.
|
|
|
|
*Gravity must point in -y to use with fix pour in 2d*
|
|
Self-explanatory.
|
|
|
|
*Gravity must point in -z to use with fix pour in 3d*
|
|
Self-explanatory.
|
|
|
|
*Grmask function in equal-style variable formula*
|
|
Grmask is per-atom operation.
|
|
|
|
*Group ID does not exist*
|
|
A group ID used in the group command does not exist.
|
|
|
|
*Group ID in variable formula does not exist*
|
|
Self-explanatory.
|
|
|
|
*Group all cannot be made dynamic*
|
|
This operation is not allowed.
|
|
|
|
*Group command before simulation box is defined*
|
|
The group command cannot be used before a read_data, read_restart, or
|
|
create_box command.
|
|
|
|
*Group dynamic cannot reference itself*
|
|
Self-explanatory.
|
|
|
|
*Group dynamic parent group cannot be dynamic*
|
|
Self-explanatory.
|
|
|
|
*Group dynamic parent group does not exist*
|
|
Self-explanatory.
|
|
|
|
*Group region ID does not exist*
|
|
A region ID used in the group command does not exist.
|
|
|
|
*If read_dump purges it cannot replace or trim*
|
|
These operations are not compatible. See the read_dump doc
|
|
page for details.
|
|
|
|
*Illegal ... command*
|
|
Self-explanatory. Check the input script syntax and compare to the
|
|
documentation for the command. You can use -echo screen as a
|
|
command-line option when running LAMMPS to see the offending line.
|
|
|
|
*Illegal COMB parameter*
|
|
One or more of the coefficients defined in the potential file is
|
|
invalid.
|
|
|
|
*Illegal COMB3 parameter*
|
|
One or more of the coefficients defined in the potential file is
|
|
invalid.
|
|
|
|
*Illegal Stillinger-Weber parameter*
|
|
One or more of the coefficients defined in the potential file is
|
|
invalid.
|
|
|
|
*Illegal Tersoff parameter*
|
|
One or more of the coefficients defined in the potential file is
|
|
invalid.
|
|
|
|
*Illegal Vashishta parameter*
|
|
One or more of the coefficients defined in the potential file is
|
|
invalid.
|
|
|
|
*Illegal compute voronoi/atom command (occupation and (surface or edges))*
|
|
Self-explanatory.
|
|
|
|
*Illegal coul/streitz parameter*
|
|
One or more of the coefficients defined in the potential file is
|
|
invalid.
|
|
|
|
*Illegal dump_modify sfactor value (must be > 0.0)*
|
|
Self-explanatory.
|
|
|
|
*Illegal dump_modify tfactor value (must be > 0.0)*
|
|
Self-explanatory.
|
|
|
|
*Illegal fix gcmc gas mass <= 0*
|
|
The computed mass of the designated gas molecule or atom type was less
|
|
than or equal to zero.
|
|
|
|
*Illegal fix tfmc random seed*
|
|
Seeds can only be nonzero positive integers.
|
|
|
|
*Illegal fix wall/piston velocity*
|
|
The piston velocity must be positive.
|
|
|
|
*Illegal integrate style*
|
|
Self-explanatory.
|
|
|
|
*Illegal nb3b/harmonic parameter*
|
|
One or more of the coefficients defined in the potential file is
|
|
invalid.
|
|
|
|
*Illegal number of angle table entries*
|
|
There must be at least 2 table entries.
|
|
|
|
*Illegal number of bond table entries*
|
|
There must be at least 2 table entries.
|
|
|
|
*Illegal number of pair table entries*
|
|
There must be at least 2 table entries.
|
|
|
|
*Illegal or unset periodicity in restart*
|
|
This error should not normally occur unless the restart file is invalid.
|
|
|
|
*Illegal range increment value*
|
|
The increment must be >= 1.
|
|
|
|
*Illegal simulation box*
|
|
The lower bound of the simulation box is greater than the upper bound.
|
|
|
|
*Illegal size double vector read requested*
|
|
This error should not normally occur unless the restart file is invalid.
|
|
|
|
*Illegal size integer vector read requested*
|
|
This error should not normally occur unless the restart file is invalid.
|
|
|
|
*Illegal size string or corrupt restart*
|
|
This error should not normally occur unless the restart file is invalid.
|
|
|
|
*Imageint setting in lmptype.h is invalid*
|
|
Imageint must be as large or larger than smallint.
|
|
|
|
*Imageint setting in lmptype.h is not compatible*
|
|
Format of imageint stored in restart file is not consistent with
|
|
LAMMPS version you are running. See the settings in src/lmptype.h
|
|
|
|
*Improper atom missing in delete_bonds*
|
|
The delete_bonds command cannot find one or more atoms in a particular
|
|
improper on a particular processor. The pairwise cutoff is too short
|
|
or the atoms are too far apart to make a valid improper.
|
|
|
|
*Improper atom missing in set command*
|
|
The set command cannot find one or more atoms in a particular improper
|
|
on a particular processor. The pairwise cutoff is too short or the
|
|
atoms are too far apart to make a valid improper.
|
|
|
|
*Improper atoms %d %d %d %d missing on proc %d at step %ld*
|
|
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.
|
|
|
|
*Improper atoms missing on proc %d at step %ld*
|
|
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.
|
|
|
|
*Improper coeff for hybrid has invalid style*
|
|
Improper style hybrid uses another improper style as one of its
|
|
coefficients. The improper style used in the improper_coeff command
|
|
or read from a restart file is not recognized.
|
|
|
|
*Improper coeffs are not set*
|
|
No improper coefficients have been assigned in the data file or via
|
|
the improper_coeff command.
|
|
|
|
*Improper style hybrid cannot have hybrid as an argument*
|
|
Self-explanatory.
|
|
|
|
*Improper style hybrid cannot have none as an argument*
|
|
Self-explanatory.
|
|
|
|
*Improper style hybrid cannot use same improper style twice*
|
|
Self-explanatory.
|
|
|
|
*Improper_coeff command before improper_style is defined*
|
|
Coefficients cannot be set in the data file or via the improper_coeff
|
|
command until an improper_style has been assigned.
|
|
|
|
*Improper_coeff command before simulation box is defined*
|
|
The improper_coeff command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
*Improper_coeff command when no impropers allowed*
|
|
The chosen atom style does not allow for impropers to be defined.
|
|
|
|
*Improper_style command when no impropers allowed*
|
|
The chosen atom style does not allow for impropers to be defined.
|
|
|
|
*Impropers assigned incorrectly*
|
|
Impropers read in from the data file were not assigned correctly to
|
|
atoms. This means there is something invalid about the topology
|
|
definitions.
|
|
|
|
*Impropers defined but no improper types*
|
|
The data file header lists improper but no improper types.
|
|
|
|
*Incomplete use of variables in create_atoms command*
|
|
The var and set options must be used together.
|
|
|
|
*Inconsistent iparam/jparam values in fix bond/create command*
|
|
If itype and jtype are the same, then their maxbond and newtype
|
|
settings must also be the same.
|
|
|
|
*Inconsistent line segment in data file*
|
|
The end points of the line segment are not equal distances from the
|
|
center point which is the atom coordinate.
|
|
|
|
*Inconsistent triangle in data file*
|
|
The centroid of the triangle as defined by the corner points is not
|
|
the atom coordinate.
|
|
|
|
*Inconsistent use of finite-size particles by molecule template molecules*
|
|
Not all of the molecules define a radius for their constituent
|
|
particles.
|
|
|
|
*Incorrect # of floating-point values in Bodies section of data file*
|
|
See doc page for body style.
|
|
|
|
*Incorrect # of integer values in Bodies section of data file*
|
|
See doc page for body style.
|
|
|
|
*Incorrect %s format in data file*
|
|
A section of the data file being read by fix property/atom does
|
|
not have the correct number of values per line.
|
|
|
|
*Incorrect SNAP parameter file*
|
|
The file cannot be parsed correctly, check its internal syntax.
|
|
|
|
*Incorrect args for angle coefficients*
|
|
Self-explanatory. Check the input script or data file.
|
|
|
|
*Incorrect args for bond coefficients*
|
|
Self-explanatory. Check the input script or data file.
|
|
|
|
*Incorrect args for dihedral coefficients*
|
|
Self-explanatory. Check the input script or data file.
|
|
|
|
*Incorrect args for improper coefficients*
|
|
Self-explanatory. Check the input script or data file.
|
|
|
|
*Incorrect args for pair coefficients*
|
|
Self-explanatory. Check the input script or data file.
|
|
|
|
*Incorrect args in pair_style command*
|
|
Self-explanatory.
|
|
|
|
*Incorrect atom format in data file*
|
|
Number of values per atom line in the data file is not consistent with
|
|
the atom style.
|
|
|
|
*Incorrect atom format in neb file*
|
|
The number of fields per line is not what expected.
|
|
|
|
*Incorrect bonus data format in data file*
|
|
See the read_data doc page for a description of how various kinds of
|
|
bonus data must be formatted for certain atom styles.
|
|
|
|
*Incorrect boundaries with slab Ewald*
|
|
Must have periodic x,y dimensions and non-periodic z dimension to use
|
|
2d slab option with Ewald.
|
|
|
|
*Incorrect boundaries with slab EwaldDisp*
|
|
Must have periodic x,y dimensions and non-periodic z dimension to use
|
|
2d slab option with Ewald.
|
|
|
|
*Incorrect boundaries with slab PPPM*
|
|
Must have periodic x,y dimensions and non-periodic z dimension to use
|
|
2d slab option with PPPM.
|
|
|
|
*Incorrect boundaries with slab PPPMDisp*
|
|
Must have periodic x,y dimensions and non-periodic z dimension to use
|
|
2d slab option with pppm/disp.
|
|
|
|
*Incorrect element names in ADP potential file*
|
|
The element names in the ADP file do not match those requested.
|
|
|
|
*Incorrect element names in EAM potential file*
|
|
The element names in the EAM file do not match those requested.
|
|
|
|
*Incorrect format in COMB potential file*
|
|
Incorrect number of words per line in the potential file.
|
|
|
|
*Incorrect format in COMB3 potential file*
|
|
Incorrect number of words per line in the potential file.
|
|
|
|
*Incorrect format in MEAM potential file*
|
|
Incorrect number of words per line in the potential file.
|
|
|
|
*Incorrect format in SNAP coefficient file*
|
|
Incorrect number of words per line in the coefficient file.
|
|
|
|
*Incorrect format in SNAP parameter file*
|
|
Incorrect number of words per line in the parameter file.
|
|
|
|
*Incorrect format in Stillinger-Weber potential file*
|
|
Incorrect number of words per line in the potential file.
|
|
|
|
*Incorrect format in TMD target file*
|
|
Format of file read by fix tmd command is incorrect.
|
|
|
|
*Incorrect format in Tersoff potential file*
|
|
Incorrect number of words per line in the potential file.
|
|
|
|
*Incorrect format in Vashishta potential file*
|
|
Incorrect number of words per line in the potential file.
|
|
|
|
*Incorrect format in coul/streitz potential file*
|
|
Incorrect number of words per line in the potential file.
|
|
|
|
*Incorrect format in nb3b/harmonic potential file*
|
|
Incorrect number of words per line in the potential file.
|
|
|
|
*Incorrect integer value in Bodies section of data file*
|
|
See doc page for body style.
|
|
|
|
*Incorrect multiplicity arg for dihedral coefficients*
|
|
Self-explanatory. Check the input script or data file.
|
|
|
|
*Incorrect number of elements in potential file*
|
|
Self-explanatory.
|
|
|
|
*Incorrect rigid body format in fix rigid file*
|
|
The number of fields per line is not what expected.
|
|
|
|
*Incorrect rigid body format in fix rigid/small file*
|
|
The number of fields per line is not what expected.
|
|
|
|
*Incorrect sign arg for dihedral coefficients*
|
|
Self-explanatory. Check the input script or data file.
|
|
|
|
*Incorrect table format check for element types*
|
|
Self-explanatory.
|
|
|
|
*Incorrect velocity format in data file*
|
|
Each atom style defines a format for the Velocity section
|
|
of the data file. The read-in lines do not match.
|
|
|
|
*Incorrect weight arg for dihedral coefficients*
|
|
Self-explanatory. Check the input script or data file.
|
|
|
|
*Index between variable brackets must be positive*
|
|
Self-explanatory.
|
|
|
|
*Indexed per-atom vector in variable formula without atom map*
|
|
Accessing a value from an atom vector requires the ability to lookup
|
|
an atom index, which is provided by an atom map. An atom map does not
|
|
exist (by default) for non-molecular problems. Using the atom_modify
|
|
map command will force an atom map to be created.
|
|
|
|
*Initial temperatures not all set in fix ttm*
|
|
Self-explantory.
|
|
|
|
*Input line quote not followed by whitespace*
|
|
An end quote must be followed by whitespace.
|
|
|
|
*Insertion region extends outside simulation box*
|
|
Self-explanatory.
|
|
|
|
*Insufficient Jacobi rotations for POEMS body*
|
|
Eigensolve for rigid body was not sufficiently accurate.
|
|
|
|
*Insufficient Jacobi rotations for body nparticle*
|
|
Eigensolve for rigid body was not sufficiently accurate.
|
|
|
|
*Insufficient Jacobi rotations for rigid body*
|
|
Eigensolve for rigid body was not sufficiently accurate.
|
|
|
|
*Insufficient Jacobi rotations for rigid molecule*
|
|
Eigensolve for rigid body was not sufficiently accurate.
|
|
|
|
*Insufficient Jacobi rotations for triangle*
|
|
The calculation of the intertia tensor of the triangle failed. This
|
|
should not happen if it is a reasonably shaped triangle.
|
|
|
|
*Insufficient memory on accelerator*
|
|
There is insufficient memory on one of the devices specified for the gpu
|
|
package
|
|
|
|
*Internal error in atom_style body*
|
|
This error should not occur. Contact the developers.
|
|
|
|
*Invalid -reorder N value*
|
|
Self-explanatory.
|
|
|
|
*Invalid Angles section in molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid Bonds section in molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid Boolean syntax in if command*
|
|
Self-explanatory.
|
|
|
|
*Invalid Charges section in molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid Coords section in molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid Diameters section in molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid Dihedrals section in molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid Impropers section in molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid Kokkos command-line args*
|
|
Self-explanatory. See Section 2.7 of the manual for details.
|
|
|
|
*Invalid LAMMPS restart file*
|
|
The file does not appear to be a LAMMPS restart file since
|
|
it doesn't contain the correct magic string at the beginning.
|
|
|
|
*Invalid Masses section in molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid REAX atom type*
|
|
There is a mis-match between LAMMPS atom types and the elements
|
|
listed in the ReaxFF force field file.
|
|
|
|
*Invalid Special Bond Counts section in molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid Types section in molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid angle count in molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid angle table length*
|
|
Length must be 2 or greater.
|
|
|
|
*Invalid angle type in Angles section of data file*
|
|
Angle type must be positive integer and within range of specified angle
|
|
types.
|
|
|
|
*Invalid angle type in Angles section of molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid angle type index for fix shake*
|
|
Self-explanatory.
|
|
|
|
*Invalid args for non-hybrid pair coefficients*
|
|
"NULL" is only supported in pair_coeff calls when using pair hybrid
|
|
|
|
*Invalid argument to factorial %d*
|
|
N must be >= 0 and <= 167, otherwise the factorial result is too
|
|
large.
|
|
|
|
*Invalid atom ID in %s section of data file*
|
|
An atom in a section of the data file being read by fix property/atom
|
|
has an invalid atom ID that is <= 0 or > the maximum existing atom ID.
|
|
|
|
*Invalid atom ID in Angles section of data file*
|
|
Atom IDs must be positive integers and within range of defined
|
|
atoms.
|
|
|
|
*Invalid atom ID in Angles section of molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid atom ID in Atoms section of data file*
|
|
Atom IDs must be positive integers.
|
|
|
|
*Invalid atom ID in Bodies section of data file*
|
|
Atom IDs must be positive integers and within range of defined
|
|
atoms.
|
|
|
|
*Invalid atom ID in Bonds section of data file*
|
|
Atom IDs must be positive integers and within range of defined
|
|
atoms.
|
|
|
|
*Invalid atom ID in Bonds section of molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid atom ID in Bonus section of data file*
|
|
Atom IDs must be positive integers and within range of defined
|
|
atoms.
|
|
|
|
*Invalid atom ID in Dihedrals section of data file*
|
|
Atom IDs must be positive integers and within range of defined
|
|
atoms.
|
|
|
|
*Invalid atom ID in Impropers section of data file*
|
|
Atom IDs must be positive integers and within range of defined
|
|
atoms.
|
|
|
|
*Invalid atom ID in Velocities section of data file*
|
|
Atom IDs must be positive integers and within range of defined
|
|
atoms.
|
|
|
|
*Invalid atom ID in dihedrals section of molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid atom ID in impropers section of molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid atom ID in variable file*
|
|
Self-explanatory.
|
|
|
|
*Invalid atom IDs in neb file*
|
|
An ID in the file was not found in the system.
|
|
|
|
*Invalid atom diameter in molecule file*
|
|
Diameters must be >= 0.0.
|
|
|
|
*Invalid atom mass for fix shake*
|
|
Mass specified in fix shake command must be > 0.0.
|
|
|
|
*Invalid atom mass in molecule file*
|
|
Masses must be > 0.0.
|
|
|
|
*Invalid atom type in Atoms section of data file*
|
|
Atom types must range from 1 to specified # of types.
|
|
|
|
*Invalid atom type in create_atoms command*
|
|
The create_box command specified the range of valid atom types.
|
|
An invalid type is being requested.
|
|
|
|
*Invalid atom type in create_atoms mol command*
|
|
The atom types in the defined molecule are added to the value
|
|
specified in the create_atoms command, as an offset. The final value
|
|
for each atom must be between 1 to N, where N is the number of atom
|
|
types.
|
|
|
|
*Invalid atom type in fix atom/swap command*
|
|
The atom type specified in the atom/swap command does not exist.
|
|
|
|
*Invalid atom type in fix bond/create command*
|
|
Self-explanatory.
|
|
|
|
*Invalid atom type in fix deposit command*
|
|
Self-explanatory.
|
|
|
|
*Invalid atom type in fix deposit mol command*
|
|
The atom types in the defined molecule are added to the value
|
|
specified in the create_atoms command, as an offset. The final value
|
|
for each atom must be between 1 to N, where N is the number of atom
|
|
types.
|
|
|
|
*Invalid atom type in fix gcmc command*
|
|
The atom type specified in the gcmc command does not exist.
|
|
|
|
*Invalid atom type in fix pour command*
|
|
Self-explanatory.
|
|
|
|
*Invalid atom type in fix pour mol command*
|
|
The atom types in the defined molecule are added to the value
|
|
specified in the create_atoms command, as an offset. The final value
|
|
for each atom must be between 1 to N, where N is the number of atom
|
|
types.
|
|
|
|
*Invalid atom type in molecule file*
|
|
Atom types must range from 1 to specified # of types.
|
|
|
|
*Invalid atom type in neighbor exclusion list*
|
|
Atom types must range from 1 to Ntypes inclusive.
|
|
|
|
*Invalid atom type index for fix shake*
|
|
Atom types must range from 1 to Ntypes inclusive.
|
|
|
|
*Invalid atom types in pair_write command*
|
|
Atom types must range from 1 to Ntypes inclusive.
|
|
|
|
*Invalid atom vector in variable formula*
|
|
The atom vector is not recognized.
|
|
|
|
*Invalid atom_style body command*
|
|
No body style argument was provided.
|
|
|
|
*Invalid atom_style command*
|
|
Self-explanatory.
|
|
|
|
*Invalid attribute in dump custom command*
|
|
Self-explantory.
|
|
|
|
*Invalid attribute in dump local command*
|
|
Self-explantory.
|
|
|
|
*Invalid attribute in dump modify command*
|
|
Self-explantory.
|
|
|
|
*Invalid basis setting in create_atoms command*
|
|
The basis index must be between 1 to N where N is the number of basis
|
|
atoms in the lattice. The type index must be between 1 to N where N
|
|
is the number of atom types.
|
|
|
|
*Invalid basis setting in fix append/atoms command*
|
|
The basis index must be between 1 to N where N is the number of basis
|
|
atoms in the lattice. The type index must be between 1 to N where N
|
|
is the number of atom types.
|
|
|
|
*Invalid bin bounds in compute chunk/atom*
|
|
The lo/hi values are inconsistent.
|
|
|
|
*Invalid bin bounds in fix ave/spatial*
|
|
The lo/hi values are inconsistent.
|
|
|
|
*Invalid body nparticle command*
|
|
Arguments in atom-style command are not correct.
|
|
|
|
*Invalid bond count in molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid bond table length*
|
|
Length must be 2 or greater.
|
|
|
|
*Invalid bond type in Bonds section of data file*
|
|
Bond type must be positive integer and within range of specified bond
|
|
types.
|
|
|
|
*Invalid bond type in Bonds section of molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid bond type in create_bonds command*
|
|
Self-explanatory.
|
|
|
|
*Invalid bond type in fix bond/break command*
|
|
Self-explanatory.
|
|
|
|
*Invalid bond type in fix bond/create command*
|
|
Self-explanatory.
|
|
|
|
*Invalid bond type index for fix shake*
|
|
Self-explanatory. Check the fix shake command in the input script.
|
|
|
|
*Invalid coeffs for this dihedral style*
|
|
Cannot set class 2 coeffs in data file for this dihedral style.
|
|
|
|
*Invalid color in dump_modify command*
|
|
The specified color name was not in the list of recognized colors.
|
|
See the dump_modify doc page.
|
|
|
|
*Invalid color map min/max values*
|
|
The min/max values are not consistent with either each other or
|
|
with values in the color map.
|
|
|
|
*Invalid command-line argument*
|
|
One or more command-line arguments is invalid. Check the syntax of
|
|
the command you are using to launch LAMMPS.
|
|
|
|
*Invalid compute ID in variable formula*
|
|
The compute is not recognized.
|
|
|
|
*Invalid create_atoms rotation vector for 2d model*
|
|
The rotation vector can only have a z component.
|
|
|
|
*Invalid custom OpenCL parameter string.*
|
|
There are not enough or too many parameters in the custom string for package
|
|
GPU.
|
|
|
|
*Invalid cutoff in comm_modify command*
|
|
Specified cutoff must be >= 0.0.
|
|
|
|
*Invalid cutoffs in pair_write command*
|
|
Inner cutoff must be larger than 0.0 and less than outer cutoff.
|
|
|
|
*Invalid d1 or d2 value for pair colloid coeff*
|
|
Neither d1 or d2 can be < 0.
|
|
|
|
*Invalid data file section: Angle Coeffs*
|
|
Atom style does not allow angles.
|
|
|
|
*Invalid data file section: AngleAngle Coeffs*
|
|
Atom style does not allow impropers.
|
|
|
|
*Invalid data file section: AngleAngleTorsion Coeffs*
|
|
Atom style does not allow dihedrals.
|
|
|
|
*Invalid data file section: AngleTorsion Coeffs*
|
|
Atom style does not allow dihedrals.
|
|
|
|
*Invalid data file section: Angles*
|
|
Atom style does not allow angles.
|
|
|
|
*Invalid data file section: Bodies*
|
|
Atom style does not allow bodies.
|
|
|
|
*Invalid data file section: Bond Coeffs*
|
|
Atom style does not allow bonds.
|
|
|
|
*Invalid data file section: BondAngle Coeffs*
|
|
Atom style does not allow angles.
|
|
|
|
*Invalid data file section: BondBond Coeffs*
|
|
Atom style does not allow angles.
|
|
|
|
*Invalid data file section: BondBond13 Coeffs*
|
|
Atom style does not allow dihedrals.
|
|
|
|
*Invalid data file section: Bonds*
|
|
Atom style does not allow bonds.
|
|
|
|
*Invalid data file section: Dihedral Coeffs*
|
|
Atom style does not allow dihedrals.
|
|
|
|
*Invalid data file section: Dihedrals*
|
|
Atom style does not allow dihedrals.
|
|
|
|
*Invalid data file section: Ellipsoids*
|
|
Atom style does not allow ellipsoids.
|
|
|
|
*Invalid data file section: EndBondTorsion Coeffs*
|
|
Atom style does not allow dihedrals.
|
|
|
|
*Invalid data file section: Improper Coeffs*
|
|
Atom style does not allow impropers.
|
|
|
|
*Invalid data file section: Impropers*
|
|
Atom style does not allow impropers.
|
|
|
|
*Invalid data file section: Lines*
|
|
Atom style does not allow lines.
|
|
|
|
*Invalid data file section: MiddleBondTorsion Coeffs*
|
|
Atom style does not allow dihedrals.
|
|
|
|
*Invalid data file section: Triangles*
|
|
Atom style does not allow triangles.
|
|
|
|
*Invalid delta_conf in tad command*
|
|
The value must be between 0 and 1 inclusive.
|
|
|
|
*Invalid density in Atoms section of data file*
|
|
Density value cannot be <= 0.0.
|
|
|
|
*Invalid density in set command*
|
|
Density must be > 0.0.
|
|
|
|
*Invalid diameter in set command*
|
|
Self-explanatory.
|
|
|
|
*Invalid dihedral count in molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid dihedral type in Dihedrals section of data file*
|
|
Dihedral type must be positive integer and within range of specified
|
|
dihedral types.
|
|
|
|
*Invalid dihedral type in dihedrals section of molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid dipole length in set command*
|
|
Self-explanatory.
|
|
|
|
*Invalid displace_atoms rotate axis for 2d*
|
|
Axis must be in z direction.
|
|
|
|
*Invalid dump dcd filename*
|
|
Filenames used with the dump dcd style cannot be binary or compressed
|
|
or cause multiple files to be written.
|
|
|
|
*Invalid dump frequency*
|
|
Dump frequency must be 1 or greater.
|
|
|
|
*Invalid dump image element name*
|
|
The specified element name was not in the standard list of elements.
|
|
See the dump_modify doc page.
|
|
|
|
*Invalid dump image filename*
|
|
The file produced by dump image cannot be binary and must
|
|
be for a single processor.
|
|
|
|
*Invalid dump image persp value*
|
|
Persp value must be >= 0.0.
|
|
|
|
*Invalid dump image theta value*
|
|
Theta must be between 0.0 and 180.0 inclusive.
|
|
|
|
*Invalid dump image zoom value*
|
|
Zoom value must be > 0.0.
|
|
|
|
*Invalid dump movie filename*
|
|
The file produced by dump movie cannot be binary or compressed
|
|
and must be a single file for a single processor.
|
|
|
|
*Invalid dump xtc filename*
|
|
Filenames used with the dump xtc style cannot be binary or compressed
|
|
or cause multiple files to be written.
|
|
|
|
*Invalid dump xyz filename*
|
|
Filenames used with the dump xyz style cannot be binary or cause files
|
|
to be written by each processor.
|
|
|
|
*Invalid dump_modify threshhold operator*
|
|
Operator keyword used for threshold specification in not recognized.
|
|
|
|
*Invalid entry in -reorder file*
|
|
Self-explanatory.
|
|
|
|
*Invalid fix ID in variable formula*
|
|
The fix is not recognized.
|
|
|
|
*Invalid fix ave/time off column*
|
|
Self-explantory.
|
|
|
|
*Invalid fix box/relax command for a 2d simulation*
|
|
Fix box/relax styles involving the z dimension cannot be used in
|
|
a 2d simulation.
|
|
|
|
*Invalid fix box/relax command pressure settings*
|
|
If multiple dimensions are coupled, those dimensions must be specified.
|
|
|
|
*Invalid fix box/relax pressure settings*
|
|
Settings for coupled dimensions must be the same.
|
|
|
|
*Invalid fix nvt/npt/nph command for a 2d simulation*
|
|
Cannot control z dimension in a 2d model.
|
|
|
|
*Invalid fix nvt/npt/nph command pressure settings*
|
|
If multiple dimensions are coupled, those dimensions must be
|
|
specified.
|
|
|
|
*Invalid fix nvt/npt/nph pressure settings*
|
|
Settings for coupled dimensions must be the same.
|
|
|
|
*Invalid fix press/berendsen for a 2d simulation*
|
|
The z component of pressure cannot be controlled for a 2d model.
|
|
|
|
*Invalid fix press/berendsen pressure settings*
|
|
Settings for coupled dimensions must be the same.
|
|
|
|
*Invalid fix qeq parameter file*
|
|
Element index > number of atom types.
|
|
|
|
*Invalid fix rigid npt/nph command for a 2d simulation*
|
|
Cannot control z dimension in a 2d model.
|
|
|
|
*Invalid fix rigid npt/nph command pressure settings*
|
|
If multiple dimensions are coupled, those dimensions must be
|
|
specified.
|
|
|
|
*Invalid fix rigid/small npt/nph command for a 2d simulation*
|
|
Cannot control z dimension in a 2d model.
|
|
|
|
*Invalid fix rigid/small npt/nph command pressure settings*
|
|
If multiple dimensions are coupled, those dimensions must be
|
|
specified.
|
|
|
|
*Invalid flag in force field section of restart file*
|
|
Unrecognized entry in restart file.
|
|
|
|
*Invalid flag in header section of restart file*
|
|
Unrecognized entry in restart file.
|
|
|
|
*Invalid flag in peratom section of restart file*
|
|
The format of this section of the file is not correct.
|
|
|
|
*Invalid flag in type arrays section of restart file*
|
|
Unrecognized entry in restart file.
|
|
|
|
*Invalid frequency in temper command*
|
|
Nevery must be > 0.
|
|
|
|
*Invalid group ID in neigh_modify command*
|
|
A group ID used in the neigh_modify command does not exist.
|
|
|
|
*Invalid group function in variable formula*
|
|
Group function is not recognized.
|
|
|
|
*Invalid group in comm_modify command*
|
|
Self-explanatory.
|
|
|
|
*Invalid image up vector*
|
|
Up vector cannot be (0,0,0).
|
|
|
|
*Invalid immediate variable*
|
|
Syntax of immediate value is incorrect.
|
|
|
|
*Invalid improper count in molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid improper type in Impropers section of data file*
|
|
Improper type must be positive integer and within range of specified
|
|
improper types.
|
|
|
|
*Invalid improper type in impropers section of molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid index for non-body particles in compute body/local command*
|
|
Only indices 1,2,3 can be used for non-body particles.
|
|
|
|
*Invalid index in compute body/local command*
|
|
Self-explanatory.
|
|
|
|
*Invalid is_active() function in variable formula*
|
|
Self-explanatory.
|
|
|
|
*Invalid is_available() function in variable formula*
|
|
Self-explanatory.
|
|
|
|
*Invalid is_defined() function in variable formula*
|
|
Self-explanatory.
|
|
|
|
*Invalid keyword in angle table parameters*
|
|
Self-explanatory.
|
|
|
|
*Invalid keyword in bond table parameters*
|
|
Self-explanatory.
|
|
|
|
*Invalid keyword in compute angle/local command*
|
|
Self-explanatory.
|
|
|
|
*Invalid keyword in compute bond/local command*
|
|
Self-explanatory.
|
|
|
|
*Invalid keyword in compute dihedral/local command*
|
|
Self-explanatory.
|
|
|
|
*Invalid keyword in compute improper/local command*
|
|
Self-explanatory.
|
|
|
|
*Invalid keyword in compute pair/local command*
|
|
Self-explanatory.
|
|
|
|
*Invalid keyword in compute property/atom command*
|
|
Self-explanatory.
|
|
|
|
*Invalid keyword in compute property/chunk command*
|
|
Self-explanatory.
|
|
|
|
*Invalid keyword in compute property/local command*
|
|
Self-explanatory.
|
|
|
|
*Invalid keyword in dump cfg command*
|
|
Self-explanatory.
|
|
|
|
*Invalid keyword in pair table parameters*
|
|
Keyword used in list of table parameters is not recognized.
|
|
|
|
*Invalid length in set command*
|
|
Self-explanatory.
|
|
|
|
*Invalid mass in set command*
|
|
Self-explanatory.
|
|
|
|
*Invalid mass line in data file*
|
|
Self-explanatory.
|
|
|
|
*Invalid mass value*
|
|
Self-explanatory.
|
|
|
|
*Invalid math function in variable formula*
|
|
Self-explanatory.
|
|
|
|
*Invalid math/group/special function in variable formula*
|
|
Self-explanatory.
|
|
|
|
*Invalid option in lattice command for non-custom style*
|
|
Certain lattice keywords are not supported unless the
|
|
lattice style is "custom".
|
|
|
|
*Invalid order of forces within respa levels*
|
|
For respa, ordering of force computations within respa levels must
|
|
obey certain rules. E.g. bonds cannot be compute less frequently than
|
|
angles, pairwise forces cannot be computed less frequently than
|
|
kspace, etc.
|
|
|
|
*Invalid pair table cutoff*
|
|
Cutoffs in pair_coeff command are not valid with read-in pair table.
|
|
|
|
*Invalid pair table length*
|
|
Length of read-in pair table is invalid
|
|
|
|
*Invalid param file for fix qeq/shielded*
|
|
Invalid value of gamma.
|
|
|
|
*Invalid param file for fix qeq/slater*
|
|
Zeta value is 0.0.
|
|
|
|
*Invalid partitions in processors part command*
|
|
Valid partitions are numbered 1 to N and the sender and receiver
|
|
cannot be the same partition.
|
|
|
|
*Invalid python command*
|
|
Self-explanatory. Check the input script syntax and compare to the
|
|
documentation for the command. You can use -echo screen as a
|
|
command-line option when running LAMMPS to see the offending line.
|
|
|
|
*Invalid radius in Atoms section of data file*
|
|
Radius must be >= 0.0.
|
|
|
|
*Invalid random number seed in fix ttm command*
|
|
Random number seed must be > 0.
|
|
|
|
*Invalid random number seed in set command*
|
|
Random number seed must be > 0.
|
|
|
|
*Invalid replace values in compute reduce*
|
|
Self-explanatory.
|
|
|
|
*Invalid rigid body ID in fix rigid file*
|
|
The ID does not match the number of an existing ID of rigid bodies
|
|
that are defined by the fix rigid command.
|
|
|
|
*Invalid rigid body ID in fix rigid/small file*
|
|
The ID does not match the number of an existing ID of rigid bodies
|
|
that are defined by the fix rigid/small command.
|
|
|
|
*Invalid run command N value*
|
|
The number of timesteps must fit in a 32-bit integer. If you want to
|
|
run for more steps than this, perform multiple shorter runs.
|
|
|
|
*Invalid run command start/stop value*
|
|
Self-explanatory.
|
|
|
|
*Invalid run command upto value*
|
|
Self-explanatory.
|
|
|
|
*Invalid seed for Marsaglia random # generator*
|
|
The initial seed for this random number generator must be a positive
|
|
integer less than or equal to 900 million.
|
|
|
|
*Invalid seed for Park random # generator*
|
|
The initial seed for this random number generator must be a positive
|
|
integer.
|
|
|
|
*Invalid shake angle type in molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid shake atom in molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid shake bond type in molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid shake flag in molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid shape in Ellipsoids section of data file*
|
|
Self-explanatory.
|
|
|
|
*Invalid shape in Triangles section of data file*
|
|
Two or more of the triangle corners are duplicate points.
|
|
|
|
*Invalid shape in set command*
|
|
Self-explanatory.
|
|
|
|
*Invalid shear direction for fix wall/gran*
|
|
Self-explanatory.
|
|
|
|
*Invalid special atom index in molecule file*
|
|
Self-explanatory.
|
|
|
|
*Invalid special function in variable formula*
|
|
Self-explanatory.
|
|
|
|
*Invalid style in pair_write command*
|
|
Self-explanatory. Check the input script.
|
|
|
|
*Invalid syntax in variable formula*
|
|
Self-explanatory.
|
|
|
|
*Invalid t_event in prd command*
|
|
Self-explanatory.
|
|
|
|
*Invalid t_event in tad command*
|
|
The value must be greater than 0.
|
|
|
|
*Invalid template atom in Atoms section of data file*
|
|
The atom indices must be between 1 to N, where N is the number of
|
|
atoms in the template molecule the atom belongs to.
|
|
|
|
*Invalid template index in Atoms section of data file*
|
|
The template indices must be between 1 to N, where N is the number of
|
|
molecules in the template.
|
|
|
|
*Invalid thermo keyword in variable formula*
|
|
The keyword is not recognized.
|
|
|
|
*Invalid threads_per_atom specified.*
|
|
For 3-body potentials on the GPU, the threads_per_atom setting cannot be
|
|
greater than 4 for NVIDIA GPUs.
|
|
|
|
*Invalid timestep reset for fix ave/atom*
|
|
Resetting the timestep has invalidated the sequence of timesteps this
|
|
fix needs to process.
|
|
|
|
*Invalid timestep reset for fix ave/chunk*
|
|
Resetting the timestep has invalidated the sequence of timesteps this
|
|
fix needs to process.
|
|
|
|
*Invalid timestep reset for fix ave/correlate*
|
|
Resetting the timestep has invalidated the sequence of timesteps this
|
|
fix needs to process.
|
|
|
|
*Invalid timestep reset for fix ave/histo*
|
|
Resetting the timestep has invalidated the sequence of timesteps this
|
|
fix needs to process.
|
|
|
|
*Invalid timestep reset for fix ave/spatial*
|
|
Resetting the timestep has invalidated the sequence of timesteps this
|
|
fix needs to process.
|
|
|
|
*Invalid timestep reset for fix ave/time*
|
|
Resetting the timestep has invalidated the sequence of timesteps this
|
|
fix needs to process.
|
|
|
|
*Invalid tmax in tad command*
|
|
The value must be greater than 0.0.
|
|
|
|
*Invalid type for mass set*
|
|
Mass command must set a type from 1-N where N is the number of atom
|
|
types.
|
|
|
|
*Invalid use of library file() function*
|
|
This function is called thru the library interface. This
|
|
error should not occur. Contact the developers if it does.
|
|
|
|
*Invalid value in set command*
|
|
The value specified for the setting is invalid, likely because it is
|
|
too small or too large.
|
|
|
|
*Invalid variable evaluation in variable formula*
|
|
A variable used in a formula could not be evaluated.
|
|
|
|
*Invalid variable in next command*
|
|
Self-explanatory.
|
|
|
|
*Invalid variable name*
|
|
Variable name used in an input script line is invalid.
|
|
|
|
*Invalid variable name in variable formula*
|
|
Variable name is not recognized.
|
|
|
|
*Invalid variable style in special function next*
|
|
Only file-style or atomfile-style variables can be used with next().
|
|
|
|
*Invalid variable style with next command*
|
|
Variable styles *equal* and *world* cannot be used in a next
|
|
command.
|
|
|
|
*Invalid volume in set command*
|
|
Volume must be > 0.0.
|
|
|
|
*Invalid wiggle direction for fix wall/gran*
|
|
Self-explanatory.
|
|
|
|
*Invoked angle equil angle on angle style none*
|
|
Self-explanatory.
|
|
|
|
*Invoked angle single on angle style none*
|
|
Self-explanatory.
|
|
|
|
*Invoked bond equil distance on bond style none*
|
|
Self-explanatory.
|
|
|
|
*Invoked bond single on bond style none*
|
|
Self-explanatory.
|
|
|
|
*Invoked pair single on pair style none*
|
|
A command (e.g. a dump) attempted to invoke the single() function on a
|
|
pair style none, which is illegal. You are probably attempting to
|
|
compute per-atom quantities with an undefined pair style.
|
|
|
|
*Invoking coulombic in pair style lj/coul requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Invoking coulombic in pair style lj/long/dipole/long requires atom attribute q*
|
|
The atom style defined does not have these attributes.
|
|
|
|
*KIM neighbor iterator exceeded range*
|
|
This should not happen. It likely indicates a bug
|
|
in the KIM implementation of the interatomic potential
|
|
where it is requesting neighbors incorrectly.
|
|
|
|
*KOKKOS package does not yet support comm_style tiled*
|
|
Self-explanatory.
|
|
|
|
*KOKKOS package requires a kokkos enabled atom_style*
|
|
Self-explanatory.
|
|
|
|
*KSpace accuracy must be > 0*
|
|
The kspace accuracy designated in the input must be greater than zero.
|
|
|
|
*KSpace accuracy too large to estimate G vector*
|
|
Reduce the accuracy request or specify gwald explicitly
|
|
via the kspace_modify command.
|
|
|
|
*KSpace accuracy too low*
|
|
Requested accuracy must be less than 1.0.
|
|
|
|
*KSpace solver requires a pair style*
|
|
No pair style is defined.
|
|
|
|
*KSpace style does not yet support triclinic geometries*
|
|
The specified kspace style does not allow for non-orthogonal
|
|
simulation boxes.
|
|
|
|
*KSpace style has not yet been set*
|
|
Cannot use kspace_modify command until a kspace style is set.
|
|
|
|
*KSpace style is incompatible with Pair style*
|
|
Setting a kspace style requires that a pair style with matching
|
|
long-range Coulombic or dispersion components be used.
|
|
|
|
*Keyword %s in MEAM parameter file not recognized*
|
|
Self-explanatory.
|
|
|
|
*Kokkos has been compiled for CUDA but no GPUs are requested*
|
|
One or more GPUs must be used when Kokkos is compiled for CUDA.
|
|
|
|
*Kspace style does not support compute group/group*
|
|
Self-explanatory.
|
|
|
|
*Kspace style pppm/disp/tip4p requires newton on*
|
|
Self-explanatory.
|
|
|
|
*Kspace style pppm/tip4p requires newton on*
|
|
Self-explanatory.
|
|
|
|
*Kspace style requires atom attribute q*
|
|
The atom style defined does not have these attributes.
|
|
|
|
*Kspace_modify eigtol must be smaller than one*
|
|
Self-explanatory.
|
|
|
|
*LAMMPS is not built with Python embedded*
|
|
This is done by including the PYTHON package before LAMMPS is built.
|
|
This is required to use python-style variables.
|
|
|
|
*LAMMPS unit_style lj not supported by KIM models*
|
|
Self-explanatory. Check the input script or data file.
|
|
|
|
*LJ6 off not supported in pair_style buck/long/coul/long*
|
|
Self-exlanatory.
|
|
|
|
*Label wasn't found in input script*
|
|
Self-explanatory.
|
|
|
|
*Lattice orient vectors are not orthogonal*
|
|
The three specified lattice orientation vectors must be mutually
|
|
orthogonal.
|
|
|
|
*Lattice orient vectors are not right-handed*
|
|
The three specified lattice orientation vectors must create a
|
|
right-handed coordinate system such that a1 cross a2 = a3.
|
|
|
|
*Lattice primitive vectors are collinear*
|
|
The specified lattice primitive vectors do not for a unit cell with
|
|
non-zero volume.
|
|
|
|
*Lattice settings are not compatible with 2d simulation*
|
|
One or more of the specified lattice vectors has a non-zero z
|
|
component.
|
|
|
|
*Lattice spacings are invalid*
|
|
Each x,y,z spacing must be > 0.
|
|
|
|
*Lattice style incompatible with simulation dimension*
|
|
2d simulation can use sq, sq2, or hex lattice. 3d simulation can use
|
|
sc, bcc, or fcc lattice.
|
|
|
|
*Log of zero/negative value in variable formula*
|
|
Self-explanatory.
|
|
|
|
*Lost atoms via balance: original %ld current %ld*
|
|
This should not occur. Report the problem to the developers.
|
|
|
|
*Lost atoms: original %ld current %ld*
|
|
Lost atoms are checked for each time thermo output is done. See the
|
|
thermo_modify lost command for options. Lost atoms usually indicate
|
|
bad dynamics, e.g. atoms have been blown far out of the simulation
|
|
box, or moved futher than one processor's sub-domain away before
|
|
reneighboring.
|
|
|
|
*MEAM library error %d*
|
|
A call to the MEAM Fortran library returned an error.
|
|
|
|
*MPI_LMP_BIGINT and bigint in lmptype.h are not compatible*
|
|
The size of the MPI datatype does not match the size of a bigint.
|
|
|
|
*MPI_LMP_TAGINT and tagint in lmptype.h are not compatible*
|
|
The size of the MPI datatype does not match the size of a tagint.
|
|
|
|
*MSM can only currently be used with comm_style brick*
|
|
This is a current restriction in LAMMPS.
|
|
|
|
*MSM grid is too large*
|
|
The global MSM grid is larger than OFFSET in one or more dimensions.
|
|
OFFSET is currently set to 16384. You likely need to decrease the
|
|
requested accuracy.
|
|
|
|
*MSM order must be 4, 6, 8, or 10*
|
|
This is a limitation of the MSM implementation in LAMMPS:
|
|
the MSM order can only be 4, 6, 8, or 10.
|
|
|
|
*Mass command before simulation box is defined*
|
|
The mass command cannot be used before a read_data, read_restart, or
|
|
create_box command.
|
|
|
|
*Matrix factorization to split dispersion coefficients failed*
|
|
This should not normally happen. Contact the developers.
|
|
|
|
*Min_style command before simulation box is defined*
|
|
The min_style command cannot be used before a read_data, read_restart,
|
|
or create_box command.
|
|
|
|
*Minimization could not find thermo_pe compute*
|
|
This compute is created by the thermo command. It must have been
|
|
explicitly deleted by a uncompute command.
|
|
|
|
*Minimize command before simulation box is defined*
|
|
The minimize command cannot be used before a read_data, read_restart,
|
|
or create_box command.
|
|
|
|
*Mismatched brackets in variable*
|
|
Self-explanatory.
|
|
|
|
*Mismatched compute in variable formula*
|
|
A compute is referenced incorrectly or a compute that produces per-atom
|
|
values is used in an equal-style variable formula.
|
|
|
|
*Mismatched fix in variable formula*
|
|
A fix is referenced incorrectly or a fix that produces per-atom
|
|
values is used in an equal-style variable formula.
|
|
|
|
*Mismatched variable in variable formula*
|
|
A variable is referenced incorrectly or an atom-style variable that
|
|
produces per-atom values is used in an equal-style variable
|
|
formula.
|
|
|
|
*Modulo 0 in variable formula*
|
|
Self-explanatory.
|
|
|
|
*Molecule IDs too large for compute chunk/atom*
|
|
The IDs must not be larger than can be stored in a 32-bit integer
|
|
since chunk IDs are 32-bit integers.
|
|
|
|
*Molecule auto special bond generation overflow*
|
|
Counts exceed maxspecial setting for other atoms in system.
|
|
|
|
*Molecule file has angles but no nangles setting*
|
|
Self-explanatory.
|
|
|
|
*Molecule file has body params but no setting for them*
|
|
Self-explanatory.
|
|
|
|
*Molecule file has bonds but no nbonds setting*
|
|
Self-explanatory.
|
|
|
|
*Molecule file has dihedrals but no ndihedrals setting*
|
|
Self-explanatory.
|
|
|
|
*Molecule file has impropers but no nimpropers setting*
|
|
Self-explanatory.
|
|
|
|
*Molecule file has no Body Doubles section*
|
|
Self-explanatory.
|
|
|
|
*Molecule file has no Body Integers section*
|
|
Self-explanatory.
|
|
|
|
*Molecule file has special flags but no bonds*
|
|
Self-explanatory.
|
|
|
|
*Molecule file needs both Special Bond sections*
|
|
Self-explanatory.
|
|
|
|
*Molecule file requires atom style body*
|
|
Self-explanatory.
|
|
|
|
*Molecule file shake flags not before shake atoms*
|
|
The order of the two sections is important.
|
|
|
|
*Molecule file shake flags not before shake bonds*
|
|
The order of the two sections is important.
|
|
|
|
*Molecule file shake info is incomplete*
|
|
All 3 SHAKE sections are needed.
|
|
|
|
*Molecule file special list does not match special count*
|
|
The number of values in an atom's special list does not match count.
|
|
|
|
*Molecule file z center-of-mass must be 0.0 for 2d*
|
|
Self-explanatory.
|
|
|
|
*Molecule file z coord must be 0.0 for 2d*
|
|
Self-explanatory.
|
|
|
|
*Molecule natoms must be 1 for body particle*
|
|
Self-explanatory.
|
|
|
|
*Molecule sizescale must be 1.0 for body particle*
|
|
Self-explanatory.
|
|
|
|
*Molecule template ID for atom_style template does not exist*
|
|
Self-explanatory.
|
|
|
|
*Molecule template ID for create_atoms does not exist*
|
|
Self-explantory.
|
|
|
|
*Molecule template ID for fix deposit does not exist*
|
|
Self-explanatory.
|
|
|
|
*Molecule template ID for fix gcmc does not exist*
|
|
Self-explanatory.
|
|
|
|
*Molecule template ID for fix pour does not exist*
|
|
Self-explanatory.
|
|
|
|
*Molecule template ID for fix rigid/small does not exist*
|
|
Self-explanatory.
|
|
|
|
*Molecule template ID for fix shake does not exist*
|
|
Self-explanatory.
|
|
|
|
*Molecule template ID must be alphanumeric or underscore characters*
|
|
Self-explanatory.
|
|
|
|
*Molecule toplogy/atom exceeds system topology/atom*
|
|
The number of bonds, angles, etc per-atom in the molecule exceeds the
|
|
system setting. See the create_box command for how to specify these
|
|
values.
|
|
|
|
*Molecule topology type exceeds system topology type*
|
|
The number of bond, angle, etc types in the molecule exceeds the
|
|
system setting. See the create_box command for how to specify these
|
|
values.
|
|
|
|
*More than one fix deform*
|
|
Only one fix deform can be defined at a time.
|
|
|
|
*More than one fix freeze*
|
|
Only one of these fixes can be defined, since the granular pair
|
|
potentials access it.
|
|
|
|
*More than one fix shake*
|
|
Only one fix shake can be defined.
|
|
|
|
*Mu not allowed when not using semi-grand in fix atom/swap command*
|
|
Self-explanatory.
|
|
|
|
*Must define angle_style before Angle Coeffs*
|
|
Must use an angle_style command before reading a data file that
|
|
defines Angle Coeffs.
|
|
|
|
*Must define angle_style before BondAngle Coeffs*
|
|
Must use an angle_style command before reading a data file that
|
|
defines Angle Coeffs.
|
|
|
|
*Must define angle_style before BondBond Coeffs*
|
|
Must use an angle_style command before reading a data file that
|
|
defines Angle Coeffs.
|
|
|
|
*Must define bond_style before Bond Coeffs*
|
|
Must use a bond_style command before reading a data file that
|
|
defines Bond Coeffs.
|
|
|
|
*Must define dihedral_style before AngleAngleTorsion Coeffs*
|
|
Must use a dihedral_style command before reading a data file that
|
|
defines AngleAngleTorsion Coeffs.
|
|
|
|
*Must define dihedral_style before AngleTorsion Coeffs*
|
|
Must use a dihedral_style command before reading a data file that
|
|
defines AngleTorsion Coeffs.
|
|
|
|
*Must define dihedral_style before BondBond13 Coeffs*
|
|
Must use a dihedral_style command before reading a data file that
|
|
defines BondBond13 Coeffs.
|
|
|
|
*Must define dihedral_style before Dihedral Coeffs*
|
|
Must use a dihedral_style command before reading a data file that
|
|
defines Dihedral Coeffs.
|
|
|
|
*Must define dihedral_style before EndBondTorsion Coeffs*
|
|
Must use a dihedral_style command before reading a data file that
|
|
defines EndBondTorsion Coeffs.
|
|
|
|
*Must define dihedral_style before MiddleBondTorsion Coeffs*
|
|
Must use a dihedral_style command before reading a data file that
|
|
defines MiddleBondTorsion Coeffs.
|
|
|
|
*Must define improper_style before AngleAngle Coeffs*
|
|
Must use an improper_style command before reading a data file that
|
|
defines AngleAngle Coeffs.
|
|
|
|
*Must define improper_style before Improper Coeffs*
|
|
Must use an improper_style command before reading a data file that
|
|
defines Improper Coeffs.
|
|
|
|
*Must define pair_style before Pair Coeffs*
|
|
Must use a pair_style command before reading a data file that defines
|
|
Pair Coeffs.
|
|
|
|
*Must define pair_style before PairIJ Coeffs*
|
|
Must use a pair_style command before reading a data file that defines
|
|
PairIJ Coeffs.
|
|
|
|
*Must have more than one processor partition to temper*
|
|
Cannot use the temper command with only one processor partition. Use
|
|
the -partition command-line option.
|
|
|
|
*Must read Atoms before Angles*
|
|
The Atoms section of a data file must come before an Angles section.
|
|
|
|
*Must read Atoms before Bodies*
|
|
The Atoms section of a data file must come before a Bodies section.
|
|
|
|
*Must read Atoms before Bonds*
|
|
The Atoms section of a data file must come before a Bonds section.
|
|
|
|
*Must read Atoms before Dihedrals*
|
|
The Atoms section of a data file must come before a Dihedrals section.
|
|
|
|
*Must read Atoms before Ellipsoids*
|
|
The Atoms section of a data file must come before a Ellipsoids
|
|
section.
|
|
|
|
*Must read Atoms before Impropers*
|
|
The Atoms section of a data file must come before an Impropers
|
|
section.
|
|
|
|
*Must read Atoms before Lines*
|
|
The Atoms section of a data file must come before a Lines section.
|
|
|
|
*Must read Atoms before Triangles*
|
|
The Atoms section of a data file must come before a Triangles section.
|
|
|
|
*Must read Atoms before Velocities*
|
|
The Atoms section of a data file must come before a Velocities
|
|
section.
|
|
|
|
*Must set both respa inner and outer*
|
|
Cannot use just the inner or outer option with respa without using the
|
|
other.
|
|
|
|
*Must set number of threads via package omp command*
|
|
Because you are using the USER-OMP package, set the number of threads
|
|
via its settings, not by the pair_style snap nthreads setting.
|
|
|
|
*Must shrink-wrap piston boundary*
|
|
The boundary style of the face where the piston is applied must be of
|
|
type s (shrink-wrapped).
|
|
|
|
*Must specify a region in fix deposit*
|
|
The region keyword must be specified with this fix.
|
|
|
|
*Must specify a region in fix pour*
|
|
Self-explanatory.
|
|
|
|
*Must specify at least 2 types in fix atom/swap command*
|
|
Self-explanatory.
|
|
|
|
*Must use 'kspace_modify pressure/scalar no' for rRESPA with kspace_style MSM*
|
|
The kspace scalar pressure option cannot (yet) be used with rRESPA.
|
|
|
|
*Must use 'kspace_modify pressure/scalar no' for tensor components with kspace_style msm*
|
|
Otherwise MSM will compute only a scalar pressure. See the kspace_modify
|
|
command for details on this setting.
|
|
|
|
*Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM*
|
|
The kspace scalar pressure option cannot be used to obtain per-atom virial.
|
|
|
|
*Must use 'kspace_modify pressure/scalar no' with GPU MSM Pair styles*
|
|
The kspace scalar pressure option is not (yet) compatible with GPU MSM Pair styles.
|
|
|
|
*Must use 'kspace_modify pressure/scalar no' with kspace_style msm/cg*
|
|
The kspace scalar pressure option is not compatible with kspace_style msm/cg.
|
|
|
|
*Must use -in switch with multiple partitions*
|
|
A multi-partition simulation cannot read the input script from stdin.
|
|
The -in command-line option must be used to specify a file.
|
|
|
|
*Must use Kokkos half/thread or full neighbor list with threads or GPUs*
|
|
Using Kokkos half-neighbor lists with threading is not allowed.
|
|
|
|
*Must use a block or cylinder region with fix pour*
|
|
Self-explanatory.
|
|
|
|
*Must use a block region with fix pour for 2d simulations*
|
|
Self-explanatory.
|
|
|
|
*Must use a bond style with TIP4P potential*
|
|
TIP4P potentials assume bond lengths in water are constrained
|
|
by a fix shake command.
|
|
|
|
*Must use a molecular atom style with fix poems molecule*
|
|
Self-explanatory.
|
|
|
|
*Must use a z-axis cylinder region with fix pour*
|
|
Self-explanatory.
|
|
|
|
*Must use an angle style with TIP4P potential*
|
|
TIP4P potentials assume angles in water are constrained by a fix shake
|
|
command.
|
|
|
|
*Must use atom map style array with Kokkos*
|
|
See the atom_modify map command.
|
|
|
|
*Must use atom style with molecule IDs with fix bond/swap*
|
|
Self-explanatory.
|
|
|
|
*Must use pair_style comb or comb3 with fix qeq/comb*
|
|
Self-explanatory.
|
|
|
|
*Must use variable energy with fix addforce*
|
|
Must define an energy vartiable when applyting a dynamic
|
|
force during minimization.
|
|
|
|
*Must use variable energy with fix efield*
|
|
You must define an energy when performing a minimization with a
|
|
variable E-field.
|
|
|
|
*NEB command before simulation box is defined*
|
|
Self-explanatory.
|
|
|
|
*NEB requires damped dynamics minimizer*
|
|
Use a different minimization style.
|
|
|
|
*NEB requires use of fix neb*
|
|
Self-explanatory.
|
|
|
|
*NL ramp in wall/piston only implemented in zlo for now*
|
|
The ramp keyword can only be used for piston applied to face zlo.
|
|
|
|
*Need nswaptypes mu values in fix atom/swap command*
|
|
Self-explanatory.
|
|
|
|
*Needed bonus data not in data file*
|
|
Some atom styles require bonus data. See the read_data doc page for
|
|
details.
|
|
|
|
*Needed molecular topology not in data file*
|
|
The header of the data file indicated bonds, angles, etc would be
|
|
included, but they are not present.
|
|
|
|
*Neigh_modify exclude molecule requires atom attribute molecule*
|
|
Self-explanatory.
|
|
|
|
*Neigh_modify include group != atom_modify first group*
|
|
Self-explanatory.
|
|
|
|
*Neighbor delay must be 0 or multiple of every setting*
|
|
The delay and every parameters set via the neigh_modify command are
|
|
inconsistent. If the delay setting is non-zero, then it must be a
|
|
multiple of the every setting.
|
|
|
|
*Neighbor include group not allowed with ghost neighbors*
|
|
This is a current restriction within LAMMPS.
|
|
|
|
*Neighbor list overflow, boost neigh_modify one*
|
|
There are too many neighbors of a single atom. Use the neigh_modify
|
|
command to increase the max number of neighbors allowed for one atom.
|
|
You may also want to boost the page size.
|
|
|
|
*Neighbor multi not yet enabled for ghost neighbors*
|
|
This is a current restriction within LAMMPS.
|
|
|
|
*Neighbor multi not yet enabled for granular*
|
|
Self-explanatory.
|
|
|
|
*Neighbor multi not yet enabled for rRESPA*
|
|
Self-explanatory.
|
|
|
|
*Neighbor page size must be >= 10x the one atom setting*
|
|
This is required to prevent wasting too much memory.
|
|
|
|
*New atom IDs exceed maximum allowed ID*
|
|
See the setting for tagint in the src/lmptype.h file.
|
|
|
|
*New bond exceeded bonds per atom in create_bonds*
|
|
See the read_data command for info on setting the "extra bond per
|
|
atom" header value to allow for additional bonds to be formed.
|
|
|
|
*New bond exceeded bonds per atom in fix bond/create*
|
|
See the read_data command for info on setting the "extra bond per
|
|
atom" header value to allow for additional bonds to be formed.
|
|
|
|
*New bond exceeded special list size in fix bond/create*
|
|
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.
|
|
|
|
*Newton bond change after simulation box is defined*
|
|
The newton command cannot be used to change the newton bond value
|
|
after a read_data, read_restart, or create_box command.
|
|
|
|
*Next command must list all universe and uloop variables*
|
|
This is to insure they stay in sync.
|
|
|
|
*No Kspace style defined for compute group/group*
|
|
Self-explanatory.
|
|
|
|
*No OpenMP support compiled in*
|
|
An OpenMP flag is set, but LAMMPS was not built with
|
|
OpenMP support.
|
|
|
|
*No angle style is defined for compute angle/local*
|
|
Self-explanatory.
|
|
|
|
*No angles allowed with this atom style*
|
|
Self-explanatory.
|
|
|
|
*No atoms in data file*
|
|
The header of the data file indicated that atoms would be included,
|
|
but they are not present.
|
|
|
|
*No basis atoms in lattice*
|
|
Basis atoms must be defined for lattice style user.
|
|
|
|
*No bodies allowed with this atom style*
|
|
Self-explanatory. Check data file.
|
|
|
|
*No bond style is defined for compute bond/local*
|
|
Self-explanatory.
|
|
|
|
*No bonds allowed with this atom style*
|
|
Self-explanatory.
|
|
|
|
*No box information in dump. You have to use 'box no'*
|
|
Self-explanatory.
|
|
|
|
*No count or invalid atom count in molecule file*
|
|
The number of atoms must be specified.
|
|
|
|
*No dihedral style is defined for compute dihedral/local*
|
|
Self-explanatory.
|
|
|
|
*No dihedrals allowed with this atom style*
|
|
Self-explanatory.
|
|
|
|
*No dump custom arguments specified*
|
|
The dump custom command requires that atom quantities be specified to
|
|
output to dump file.
|
|
|
|
*No dump local arguments specified*
|
|
Self-explanatory.
|
|
|
|
*No ellipsoids allowed with this atom style*
|
|
Self-explanatory. Check data file.
|
|
|
|
*No fix gravity defined for fix pour*
|
|
Gravity is required to use fix pour.
|
|
|
|
*No improper style is defined for compute improper/local*
|
|
Self-explanatory.
|
|
|
|
*No impropers allowed with this atom style*
|
|
Self-explanatory.
|
|
|
|
*No input values for fix ave/spatial*
|
|
Self-explanatory.
|
|
|
|
*No lines allowed with this atom style*
|
|
Self-explanatory. Check data file.
|
|
|
|
*No matching element in ADP potential file*
|
|
The ADP potential file does not contain elements that match the
|
|
requested elements.
|
|
|
|
*No matching element in EAM potential file*
|
|
The EAM potential file does not contain elements that match the
|
|
requested elements.
|
|
|
|
*No molecule topology allowed with atom style template*
|
|
The data file cannot specify the number of bonds, angles, etc,
|
|
because this info if inferred from the molecule templates.
|
|
|
|
*No overlap of box and region for create_atoms*
|
|
Self-explanatory.
|
|
|
|
*No pair coul/streitz for fix qeq/slater*
|
|
These commands must be used together.
|
|
|
|
*No pair hbond/dreiding coefficients set*
|
|
Self-explanatory.
|
|
|
|
*No pair style defined for compute group/group*
|
|
Cannot calculate group interactions without a pair style defined.
|
|
|
|
*No pair style is defined for compute pair/local*
|
|
Self-explanatory.
|
|
|
|
*No pair style is defined for compute property/local*
|
|
Self-explanatory.
|
|
|
|
*No rigid bodies defined*
|
|
The fix specification did not end up defining any rigid bodies.
|
|
|
|
*No triangles allowed with this atom style*
|
|
Self-explanatory. Check data file.
|
|
|
|
*No values in fix ave/chunk command*
|
|
Self-explanatory.
|
|
|
|
*No values in fix ave/time command*
|
|
Self-explanatory.
|
|
|
|
*Non digit character between brackets in variable*
|
|
Self-explantory.
|
|
|
|
*Non integer # of swaps in temper command*
|
|
Swap frequency in temper command must evenly divide the total # of
|
|
timesteps.
|
|
|
|
*Non-numeric box dimensions - simulation unstable*
|
|
The box size has apparently blown up.
|
|
|
|
*Non-zero atom IDs with atom_modify id = no*
|
|
Self-explanatory.
|
|
|
|
*Non-zero read_data shift z value for 2d simulation*
|
|
Self-explanatory.
|
|
|
|
*Nprocs not a multiple of N for -reorder*
|
|
Self-explanatory.
|
|
|
|
*Number of core atoms != number of shell atoms*
|
|
There must be a one-to-one pairing of core and shell atoms.
|
|
|
|
*Numeric index is out of bounds*
|
|
A command with an argument that specifies an integer or range of
|
|
integers is using a value that is less than 1 or greater than the
|
|
maximum allowed limit.
|
|
|
|
*One or more Atom IDs is negative*
|
|
Atom IDs must be positive integers.
|
|
|
|
*One or more atom IDs is too big*
|
|
The limit on atom IDs is set by the SMALLBIG, BIGBIG, SMALLSMALL
|
|
setting in your Makefile. See Section_start 2.2 of the manual for
|
|
more details.
|
|
|
|
*One or more atom IDs is zero*
|
|
Either all atoms IDs must be zero or none of them.
|
|
|
|
*One or more atoms belong to multiple rigid bodies*
|
|
Two or more rigid bodies defined by the fix rigid command cannot
|
|
contain the same atom.
|
|
|
|
*One or more rigid bodies are a single particle*
|
|
Self-explanatory.
|
|
|
|
*One or zero atoms in rigid body*
|
|
Any rigid body defined by the fix rigid command must contain 2 or more
|
|
atoms.
|
|
|
|
*Only 2 types allowed when not using semi-grand in fix atom/swap command*
|
|
Self-explanatory.
|
|
|
|
*Only one cut-off allowed when requesting all long*
|
|
Self-explanatory.
|
|
|
|
*Only one cutoff allowed when requesting all long*
|
|
Self-explanatory.
|
|
|
|
*Only zhi currently implemented for fix append/atoms*
|
|
Self-explanatory.
|
|
|
|
*Out of range atoms - cannot compute MSM*
|
|
One or more atoms are attempting to map their charge to a MSM 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
|
|
:doc:`neighbor skin distance <neighbor>` 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.
|
|
|
|
*Out of range atoms - cannot compute PPPM*
|
|
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
|
|
:doc:`neighbor skin distance <neighbor>` 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.
|
|
|
|
*Out of range atoms - cannot compute PPPMDisp*
|
|
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
|
|
:doc:`neighbor skin distance <neighbor>` 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.
|
|
|
|
*Overflow of allocated fix vector storage*
|
|
This should not normally happen if the fix correctly calculated
|
|
how long the vector will grow to. Contact the developers.
|
|
|
|
*Overlapping large/large in pair colloid*
|
|
This potential is infinite when there is an overlap.
|
|
|
|
*Overlapping small/large in pair colloid*
|
|
This potential is infinite when there is an overlap.
|
|
|
|
*POEMS fix must come before NPT/NPH fix*
|
|
NPT/NPH fix must be defined in input script after all poems fixes,
|
|
else the fix contribution to the pressure virial is incorrect.
|
|
|
|
*PPPM can only currently be used with comm_style brick*
|
|
This is a current restriction in LAMMPS.
|
|
|
|
*PPPM grid is too large*
|
|
The global PPPM grid is larger than OFFSET in one or more dimensions.
|
|
OFFSET is currently set to 4096. You likely need to decrease the
|
|
requested accuracy.
|
|
|
|
*PPPM grid stencil extends beyond nearest neighbor processor*
|
|
This is not allowed if the kspace_modify overlap setting is no.
|
|
|
|
*PPPM order < minimum allowed order*
|
|
The default minimum order is 2. This can be reset by the
|
|
kspace_modify minorder command.
|
|
|
|
*PPPM order cannot be < 2 or > than %d*
|
|
This is a limitation of the PPPM implementation in LAMMPS.
|
|
|
|
*PPPMDisp Coulomb grid is too large*
|
|
The global PPPM grid is larger than OFFSET in one or more dimensions.
|
|
OFFSET is currently set to 4096. You likely need to decrease the
|
|
requested accuracy.
|
|
|
|
*PPPMDisp Dispersion grid is too large*
|
|
The global PPPM grid is larger than OFFSET in one or more dimensions.
|
|
OFFSET is currently set to 4096. You likely need to decrease the
|
|
requested accuracy.
|
|
|
|
*PPPMDisp can only currently be used with comm_style brick*
|
|
This is a current restriction in LAMMPS.
|
|
|
|
*PPPMDisp coulomb order cannot be greater than %d*
|
|
This is a limitation of the PPPM implementation in LAMMPS.
|
|
|
|
*PPPMDisp used but no parameters set, for further information please see the pppm/disp documentation*
|
|
An efficient and accurate usage of the pppm/disp requires settings via the kspace_modify command. Please see the pppm/disp documentation for further instructions.
|
|
|
|
*PRD command before simulation box is defined*
|
|
The prd command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
*PRD nsteps must be multiple of t_event*
|
|
Self-explanatory.
|
|
|
|
*PRD t_corr must be multiple of t_event*
|
|
Self-explanatory.
|
|
|
|
*Package command after simulation box is defined*
|
|
The package command cannot be used afer a read_data, read_restart, or
|
|
create_box command.
|
|
|
|
*Package cuda command without USER-CUDA package enabled*
|
|
The USER-CUDA package must be installed via "make yes-user-cuda"
|
|
before LAMMPS is built, and the "-c on" must be used to enable the
|
|
package.
|
|
|
|
*Package gpu command without GPU package installed*
|
|
The GPU package must be installed via "make yes-gpu" before LAMMPS is
|
|
built.
|
|
|
|
*Package intel command without USER-INTEL package installed*
|
|
The USER-INTEL package must be installed via "make yes-user-intel"
|
|
before LAMMPS is built.
|
|
|
|
*Package kokkos command without KOKKOS package enabled*
|
|
The KOKKOS package must be installed via "make yes-kokkos" before
|
|
LAMMPS is built, and the "-k on" must be used to enable the package.
|
|
|
|
*Package omp command without USER-OMP package installed*
|
|
The USER-OMP package must be installed via "make yes-user-omp" before
|
|
LAMMPS is built.
|
|
|
|
*Pair body requires atom style body*
|
|
Self-explanatory.
|
|
|
|
*Pair body requires body style nparticle*
|
|
This pair style is specific to the nparticle body style.
|
|
|
|
*Pair brownian requires atom style sphere*
|
|
Self-explanatory.
|
|
|
|
*Pair brownian requires extended particles*
|
|
One of the particles has radius 0.0.
|
|
|
|
*Pair brownian requires monodisperse particles*
|
|
All particles must be the same finite size.
|
|
|
|
*Pair brownian/poly requires atom style sphere*
|
|
Self-explanatory.
|
|
|
|
*Pair brownian/poly requires extended particles*
|
|
One of the particles has radius 0.0.
|
|
|
|
*Pair brownian/poly requires newton pair off*
|
|
Self-explanatory.
|
|
|
|
*Pair coeff for hybrid has invalid style*
|
|
Style in pair coeff must have been listed in pair_style command.
|
|
|
|
*Pair coul/wolf requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair cutoff < Respa interior cutoff*
|
|
One or more pairwise cutoffs are too short to use with the specified
|
|
rRESPA cutoffs.
|
|
|
|
*Pair dipole/cut requires atom attributes q, mu, torque*
|
|
The atom style defined does not have these attributes.
|
|
|
|
*Pair dipole/cut/gpu requires atom attributes q, mu, torque*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair dipole/long requires atom attributes q, mu, torque*
|
|
The atom style defined does not have these attributes.
|
|
|
|
*Pair dipole/sf/gpu requires atom attributes q, mu, torque*
|
|
The atom style defined does not one or more of these attributes.
|
|
|
|
*Pair distance < table inner cutoff*
|
|
Two atoms are closer together than the pairwise table allows.
|
|
|
|
*Pair distance > table outer cutoff*
|
|
Two atoms are further apart than the pairwise table allows.
|
|
|
|
*Pair dpd requires ghost atoms store velocity*
|
|
Use the comm_modify vel yes command to enable this.
|
|
|
|
*Pair gayberne epsilon a,b,c coeffs are not all set*
|
|
Each atom type involved in pair_style gayberne must
|
|
have these 3 coefficients set at least once.
|
|
|
|
*Pair gayberne requires atom style ellipsoid*
|
|
Self-explanatory.
|
|
|
|
*Pair gayberne requires atoms with same type have same shape*
|
|
Self-explanatory.
|
|
|
|
*Pair gayberne/gpu requires atom style ellipsoid*
|
|
Self-explanatory.
|
|
|
|
*Pair gayberne/gpu requires atoms with same type have same shape*
|
|
Self-explanatory.
|
|
|
|
*Pair granular requires atom attributes radius, rmass*
|
|
The atom style defined does not have these attributes.
|
|
|
|
*Pair granular requires ghost atoms store velocity*
|
|
Use the comm_modify vel yes command to enable this.
|
|
|
|
*Pair granular with shear history requires newton pair off*
|
|
This is a current restriction of the implementation of pair
|
|
granular styles with history.
|
|
|
|
*Pair hybrid single calls do not support per sub-style special bond values*
|
|
Self-explanatory.
|
|
|
|
*Pair hybrid sub-style does not support single call*
|
|
You are attempting to invoke a single() call on a pair style
|
|
that doesn't support it.
|
|
|
|
*Pair hybrid sub-style is not used*
|
|
No pair_coeff command used a sub-style specified in the pair_style
|
|
command.
|
|
|
|
*Pair inner cutoff < Respa interior cutoff*
|
|
One or more pairwise cutoffs are too short to use with the specified
|
|
rRESPA cutoffs.
|
|
|
|
*Pair inner cutoff >= Pair outer cutoff*
|
|
The specified cutoffs for the pair style are inconsistent.
|
|
|
|
*Pair line/lj requires atom style line*
|
|
Self-explanatory.
|
|
|
|
*Pair lj/long/dipole/long requires atom attributes mu, torque*
|
|
The atom style defined does not have these attributes.
|
|
|
|
*Pair lubricate requires atom style sphere*
|
|
Self-explanatory.
|
|
|
|
*Pair lubricate requires ghost atoms store velocity*
|
|
Use the comm_modify vel yes command to enable this.
|
|
|
|
*Pair lubricate requires monodisperse particles*
|
|
All particles must be the same finite size.
|
|
|
|
*Pair lubricate/poly requires atom style sphere*
|
|
Self-explanatory.
|
|
|
|
*Pair lubricate/poly requires extended particles*
|
|
One of the particles has radius 0.0.
|
|
|
|
*Pair lubricate/poly requires ghost atoms store velocity*
|
|
Use the comm_modify vel yes command to enable this.
|
|
|
|
*Pair lubricate/poly requires newton pair off*
|
|
Self-explanatory.
|
|
|
|
*Pair lubricateU requires atom style sphere*
|
|
Self-explanatory.
|
|
|
|
*Pair lubricateU requires ghost atoms store velocity*
|
|
Use the comm_modify vel yes command to enable this.
|
|
|
|
*Pair lubricateU requires monodisperse particles*
|
|
All particles must be the same finite size.
|
|
|
|
*Pair lubricateU/poly requires ghost atoms store velocity*
|
|
Use the comm_modify vel yes command to enable this.
|
|
|
|
*Pair lubricateU/poly requires newton pair off*
|
|
Self-explanatory.
|
|
|
|
*Pair peri lattice is not identical in x, y, and z*
|
|
The lattice defined by the lattice command must be cubic.
|
|
|
|
*Pair peri requires a lattice be defined*
|
|
Use the lattice command for this purpose.
|
|
|
|
*Pair peri requires an atom map, see atom_modify*
|
|
Even for atomic systems, an atom map is required to find Peridynamic
|
|
bonds. Use the atom_modify command to define one.
|
|
|
|
*Pair resquared epsilon a,b,c coeffs are not all set*
|
|
Self-explanatory.
|
|
|
|
*Pair resquared epsilon and sigma coeffs are not all set*
|
|
Self-explanatory.
|
|
|
|
*Pair resquared requires atom style ellipsoid*
|
|
Self-explanatory.
|
|
|
|
*Pair resquared requires atoms with same type have same shape*
|
|
Self-explanatory.
|
|
|
|
*Pair resquared/gpu requires atom style ellipsoid*
|
|
Self-explanatory.
|
|
|
|
*Pair resquared/gpu requires atoms with same type have same shape*
|
|
Self-explanatory.
|
|
|
|
*Pair style AIREBO requires atom IDs*
|
|
This is a requirement to use the AIREBO potential.
|
|
|
|
*Pair style AIREBO requires newton pair on*
|
|
See the newton command. This is a restriction to use the AIREBO
|
|
potential.
|
|
|
|
*Pair style BOP requires atom IDs*
|
|
This is a requirement to use the BOP potential.
|
|
|
|
*Pair style BOP requires newton pair on*
|
|
See the newton command. This is a restriction to use the BOP
|
|
potential.
|
|
|
|
*Pair style COMB requires atom IDs*
|
|
This is a requirement to use the AIREBO potential.
|
|
|
|
*Pair style COMB requires atom attribute q*
|
|
Self-explanatory.
|
|
|
|
*Pair style COMB requires newton pair on*
|
|
See the newton command. This is a restriction to use the COMB
|
|
potential.
|
|
|
|
*Pair style COMB3 requires atom IDs*
|
|
This is a requirement to use the COMB3 potential.
|
|
|
|
*Pair style COMB3 requires atom attribute q*
|
|
Self-explanatory.
|
|
|
|
*Pair style COMB3 requires newton pair on*
|
|
See the newton command. This is a restriction to use the COMB3
|
|
potential.
|
|
|
|
*Pair style LCBOP requires atom IDs*
|
|
This is a requirement to use the LCBOP potential.
|
|
|
|
*Pair style LCBOP requires newton pair on*
|
|
See the newton command. This is a restriction to use the Tersoff
|
|
potential.
|
|
|
|
*Pair style MEAM requires newton pair on*
|
|
See the newton command. This is a restriction to use the MEAM
|
|
potential.
|
|
|
|
*Pair style SNAP requires newton pair on*
|
|
See the newton command. This is a restriction to use the SNAP
|
|
potential.
|
|
|
|
*Pair style Stillinger-Weber requires atom IDs*
|
|
This is a requirement to use the SW potential.
|
|
|
|
*Pair style Stillinger-Weber requires newton pair on*
|
|
See the newton command. This is a restriction to use the SW
|
|
potential.
|
|
|
|
*Pair style Tersoff requires atom IDs*
|
|
This is a requirement to use the Tersoff potential.
|
|
|
|
*Pair style Tersoff requires newton pair on*
|
|
See the newton command. This is a restriction to use the Tersoff
|
|
potential.
|
|
|
|
*Pair style Vashishta requires atom IDs*
|
|
This is a requirement to use the Vashishta potential.
|
|
|
|
*Pair style Vashishta requires newton pair on*
|
|
See the newton command. This is a restriction to use the Vashishta
|
|
potential.
|
|
|
|
*Pair style bop requires comm ghost cutoff at least 3x larger than %g*
|
|
Use the communicate ghost command to set this. See the pair bop
|
|
doc page for more details.
|
|
|
|
*Pair style born/coul/long requires atom attribute q*
|
|
An atom style that defines this attribute must be used.
|
|
|
|
*Pair style born/coul/long/gpu requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair style born/coul/wolf requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair style buck/coul/cut requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair style buck/coul/long requires atom attribute q*
|
|
The atom style defined does not have these attributes.
|
|
|
|
*Pair style buck/coul/long/gpu requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair style buck/long/coul/long requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair style coul/cut requires atom attribute q*
|
|
The atom style defined does not have these attributes.
|
|
|
|
*Pair style coul/cut/gpu requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair style coul/debye/gpu requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair style coul/dsf requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair style coul/dsf/gpu requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair style coul/long/gpu requires atom attribute q*
|
|
The atom style defined does not have these attributes.
|
|
|
|
*Pair style coul/streitz requires atom attribute q*
|
|
Self-explanatory.
|
|
|
|
*Pair style does not have extra field requested by compute pair/local*
|
|
The pair style does not support the pN value requested by the compute
|
|
pair/local command.
|
|
|
|
*Pair style does not support bond_style quartic*
|
|
The pair style does not have a single() function, so it can
|
|
not be invoked by bond_style quartic.
|
|
|
|
*Pair style does not support compute group/group*
|
|
The pair_style does not have a single() function, so it cannot be
|
|
invokded by the compute group/group command.
|
|
|
|
*Pair style does not support compute pair/local*
|
|
The pair style does not have a single() function, so it can
|
|
not be invoked by compute pair/local.
|
|
|
|
*Pair style does not support compute property/local*
|
|
The pair style does not have a single() function, so it can
|
|
not be invoked by fix bond/swap.
|
|
|
|
*Pair style does not support fix bond/swap*
|
|
The pair style does not have a single() function, so it can
|
|
not be invoked by fix bond/swap.
|
|
|
|
*Pair style does not support pair_write*
|
|
The pair style does not have a single() function, so it can
|
|
not be invoked by pair write.
|
|
|
|
*Pair style does not support rRESPA inner/middle/outer*
|
|
You are attempting to use rRESPA options with a pair style that
|
|
does not support them.
|
|
|
|
*Pair style granular with history requires atoms have IDs*
|
|
Atoms in the simulation do not have IDs, so history effects
|
|
cannot be tracked by the granular pair potential.
|
|
|
|
*Pair style hbond/dreiding requires an atom map, see atom_modify*
|
|
Self-explanatory.
|
|
|
|
*Pair style hbond/dreiding requires atom IDs*
|
|
Self-explanatory.
|
|
|
|
*Pair style hbond/dreiding requires molecular system*
|
|
Self-explanatory.
|
|
|
|
*Pair style hbond/dreiding requires newton pair on*
|
|
See the newton command for details.
|
|
|
|
*Pair style hybrid cannot have hybrid as an argument*
|
|
Self-explanatory.
|
|
|
|
*Pair style hybrid cannot have none as an argument*
|
|
Self-explanatory.
|
|
|
|
*Pair style is incompatible with KSpace style*
|
|
If a pair style with a long-range Coulombic component is selected,
|
|
then a kspace style must also be used.
|
|
|
|
*Pair style is incompatible with TIP4P KSpace style*
|
|
The pair style does not have the requires TIP4P settings.
|
|
|
|
*Pair style lj/charmm/coul/charmm requires atom attribute q*
|
|
The atom style defined does not have these attributes.
|
|
|
|
*Pair style lj/charmm/coul/long requires atom attribute q*
|
|
The atom style defined does not have these attributes.
|
|
|
|
*Pair style lj/charmm/coul/long/gpu requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair style lj/class2/coul/cut requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair style lj/class2/coul/long requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair style lj/class2/coul/long/gpu requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair style lj/cut/coul/cut requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair style lj/cut/coul/cut/gpu requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair style lj/cut/coul/debye/gpu requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair style lj/cut/coul/dsf requires atom attribute q*
|
|
The atom style defined does not have these attributes.
|
|
|
|
*Pair style lj/cut/coul/dsf/gpu requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair style lj/cut/coul/long requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair style lj/cut/coul/long/gpu requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair style lj/cut/tip4p/cut requires atom IDs*
|
|
This is a requirement to use this potential.
|
|
|
|
*Pair style lj/cut/tip4p/cut requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair style lj/cut/tip4p/cut requires newton pair on*
|
|
See the newton command. This is a restriction to use this
|
|
potential.
|
|
|
|
*Pair style lj/cut/tip4p/long requires atom IDs*
|
|
There are no atom IDs defined in the system and the TIP4P potential
|
|
requires them to find O,H atoms with a water molecule.
|
|
|
|
*Pair style lj/cut/tip4p/long requires atom attribute q*
|
|
The atom style defined does not have these attributes.
|
|
|
|
*Pair style lj/cut/tip4p/long requires newton pair on*
|
|
This is because the computation of constraint forces within a water
|
|
molecule adds forces to atoms owned by other processors.
|
|
|
|
*Pair style lj/gromacs/coul/gromacs requires atom attribute q*
|
|
An atom_style with this attribute is needed.
|
|
|
|
*Pair style lj/long/dipole/long does not currently support respa*
|
|
This feature is not yet supported.
|
|
|
|
*Pair style lj/long/tip4p/long requires atom IDs*
|
|
There are no atom IDs defined in the system and the TIP4P potential
|
|
requires them to find O,H atoms with a water molecule.
|
|
|
|
*Pair style lj/long/tip4p/long requires atom attribute q*
|
|
The atom style defined does not have these attributes.
|
|
|
|
*Pair style lj/long/tip4p/long requires newton pair on*
|
|
This is because the computation of constraint forces within a water
|
|
molecule adds forces to atoms owned by other processors.
|
|
|
|
*Pair style lj/sdk/coul/long/gpu requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair style nb3b/harmonic requires atom IDs*
|
|
This is a requirement to use this potential.
|
|
|
|
*Pair style nb3b/harmonic requires newton pair on*
|
|
See the newton command. This is a restriction to use this potential.
|
|
|
|
*Pair style nm/cut/coul/cut requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair style nm/cut/coul/long requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair style peri requires atom style peri*
|
|
Self-explanatory.
|
|
|
|
*Pair style polymorphic requires atom IDs*
|
|
This is a requirement to use the polymorphic potential.
|
|
|
|
*Pair style polymorphic requires newton pair on*
|
|
See the newton command. This is a restriction to use the polymorphic
|
|
potential.
|
|
|
|
*Pair style reax requires atom IDs*
|
|
This is a requirement to use the ReaxFF potential.
|
|
|
|
*Pair style reax requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair style reax requires newton pair on*
|
|
This is a requirement to use the ReaxFF potential.
|
|
|
|
*Pair style requires a KSpace style*
|
|
No kspace style is defined.
|
|
|
|
*Pair style requires use of kspace_style ewald/disp*
|
|
Self-explanatory.
|
|
|
|
*Pair style sw/gpu requires atom IDs*
|
|
This is a requirement to use this potential.
|
|
|
|
*Pair style sw/gpu requires newton pair off*
|
|
See the newton command. This is a restriction to use this potential.
|
|
|
|
*Pair style tersoff/gpu requires atom IDs*
|
|
This is a requirement to use the tersoff/gpu potential.
|
|
|
|
*Pair style tersoff/gpu requires newton pair off*
|
|
See the newton command. This is a restriction to use this pair style.
|
|
|
|
*Pair style tip4p/cut requires atom IDs*
|
|
This is a requirement to use this potential.
|
|
|
|
*Pair style tip4p/cut requires atom attribute q*
|
|
The atom style defined does not have this attribute.
|
|
|
|
*Pair style tip4p/cut requires newton pair on*
|
|
See the newton command. This is a restriction to use this potential.
|
|
|
|
*Pair style tip4p/long requires atom IDs*
|
|
There are no atom IDs defined in the system and the TIP4P potential
|
|
requires them to find O,H atoms with a water molecule.
|
|
|
|
*Pair style tip4p/long requires atom attribute q*
|
|
The atom style defined does not have these attributes.
|
|
|
|
*Pair style tip4p/long requires newton pair on*
|
|
This is because the computation of constraint forces within a water
|
|
molecule adds forces to atoms owned by other processors.
|
|
|
|
*Pair table cutoffs must all be equal to use with KSpace*
|
|
When using pair style table with a long-range KSpace solver, the
|
|
cutoffs for all atom type pairs must all be the same, since the
|
|
long-range solver starts at that cutoff.
|
|
|
|
*Pair table parameters did not set N*
|
|
List of pair table parameters must include N setting.
|
|
|
|
*Pair tersoff/zbl requires metal or real units*
|
|
This is a current restriction of this pair potential.
|
|
|
|
*Pair tersoff/zbl/kk requires metal or real units*
|
|
This is a current restriction of this pair potential.
|
|
|
|
*Pair tri/lj requires atom style tri*
|
|
Self-explanatory.
|
|
|
|
*Pair yukawa/colloid requires atom style sphere*
|
|
Self-explantory.
|
|
|
|
*Pair yukawa/colloid requires atoms with same type have same radius*
|
|
Self-explantory.
|
|
|
|
*Pair yukawa/colloid/gpu requires atom style sphere*
|
|
Self-explanatory.
|
|
|
|
*PairKIM only works with 3D problems*
|
|
This is a current limitation.
|
|
|
|
*Pair_coeff command before pair_style is defined*
|
|
Self-explanatory.
|
|
|
|
*Pair_coeff command before simulation box is defined*
|
|
The pair_coeff command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
*Pair_modify command before pair_style is defined*
|
|
Self-explanatory.
|
|
|
|
*Pair_modify special setting for pair hybrid incompatible with global special_bonds setting*
|
|
Cannot override a setting of 0.0 or 1.0 or change a setting between
|
|
0.0 and 1.0.
|
|
|
|
*Pair_write command before pair_style is defined*
|
|
Self-explanatory.
|
|
|
|
*Particle on or inside fix wall surface*
|
|
Particles must be "exterior" to the wall in order for energy/force to
|
|
be calculated.
|
|
|
|
*Particle outside surface of region used in fix wall/region*
|
|
Particles must be inside the region for energy/force to be calculated.
|
|
A particle outside the region generates an error.
|
|
|
|
*Per-atom compute in equal-style variable formula*
|
|
Equal-style variables cannot use per-atom quantities.
|
|
|
|
*Per-atom energy was not tallied on needed timestep*
|
|
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.
|
|
|
|
*Per-atom fix in equal-style variable formula*
|
|
Equal-style variables cannot use per-atom quantities.
|
|
|
|
*Per-atom virial was not tallied on needed timestep*
|
|
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.
|
|
|
|
*Per-processor system is too big*
|
|
The number of owned atoms plus ghost atoms on a single
|
|
processor must fit in 32-bit integer.
|
|
|
|
*Potential energy ID for fix neb does not exist*
|
|
Self-explanatory.
|
|
|
|
*Potential energy ID for fix nvt/nph/npt does not exist*
|
|
A compute for potential energy must be defined.
|
|
|
|
*Potential file has duplicate entry*
|
|
The potential file has more than one entry for the same element.
|
|
|
|
*Potential file is missing an entry*
|
|
The potential file does not have a needed entry.
|
|
|
|
*Power by 0 in variable formula*
|
|
Self-explanatory.
|
|
|
|
*Pressure ID for fix box/relax does not exist*
|
|
The compute ID needed to compute pressure for the fix does not
|
|
exist.
|
|
|
|
*Pressure ID for fix modify does not exist*
|
|
Self-explanatory.
|
|
|
|
*Pressure ID for fix npt/nph does not exist*
|
|
Self-explanatory.
|
|
|
|
*Pressure ID for fix press/berendsen does not exist*
|
|
The compute ID needed to compute pressure for the fix does not
|
|
exist.
|
|
|
|
*Pressure ID for fix rigid npt/nph does not exist*
|
|
Self-explanatory.
|
|
|
|
*Pressure ID for thermo does not exist*
|
|
The compute ID needed to compute pressure for thermodynamics does not
|
|
exist.
|
|
|
|
*Pressure control can not be used with fix nvt*
|
|
Self-explanatory.
|
|
|
|
*Pressure control can not be used with fix nvt/asphere*
|
|
Self-explanatory.
|
|
|
|
*Pressure control can not be used with fix nvt/body*
|
|
Self-explanatory.
|
|
|
|
*Pressure control can not be used with fix nvt/sllod*
|
|
Self-explanatory.
|
|
|
|
*Pressure control can not be used with fix nvt/sphere*
|
|
Self-explanatory.
|
|
|
|
*Pressure control must be used with fix nph*
|
|
Self-explanatory.
|
|
|
|
*Pressure control must be used with fix nph/asphere*
|
|
Self-explanatory.
|
|
|
|
*Pressure control must be used with fix nph/body*
|
|
Self-explanatory.
|
|
|
|
*Pressure control must be used with fix nph/small*
|
|
Self-explanatory.
|
|
|
|
*Pressure control must be used with fix nph/sphere*
|
|
Self-explanatory.
|
|
|
|
*Pressure control must be used with fix nphug*
|
|
A pressure control keyword (iso, aniso, tri, x, y, or z) must be
|
|
provided.
|
|
|
|
*Pressure control must be used with fix npt*
|
|
Self-explanatory.
|
|
|
|
*Pressure control must be used with fix npt/asphere*
|
|
Self-explanatory.
|
|
|
|
*Pressure control must be used with fix npt/body*
|
|
Self-explanatory.
|
|
|
|
*Pressure control must be used with fix npt/sphere*
|
|
Self-explanatory.
|
|
|
|
*Processor count in z must be 1 for 2d simulation*
|
|
Self-explanatory.
|
|
|
|
*Processor partitions do not match number of allocated processors*
|
|
The total number of processors in all partitions must match the number
|
|
of processors LAMMPS is running on.
|
|
|
|
*Processors command after simulation box is defined*
|
|
The processors command cannot be used after a read_data, read_restart,
|
|
or create_box command.
|
|
|
|
*Processors custom grid file is inconsistent*
|
|
The vales in the custom file are not consistent with the number of
|
|
processors you are running on or the Px,Py,Pz settings of the
|
|
processors command. Or there was not a setting for every processor.
|
|
|
|
*Processors grid numa and map style are incompatible*
|
|
Using numa for gstyle in the processors command requires using
|
|
cart for the map option.
|
|
|
|
*Processors part option and grid style are incompatible*
|
|
Cannot use gstyle numa or custom with the part option.
|
|
|
|
*Processors twogrid requires proc count be a multiple of core count*
|
|
Self-explanatory.
|
|
|
|
*Pstart and Pstop must have the same value*
|
|
Self-explanatory.
|
|
|
|
*Python function evaluation failed*
|
|
The Python function did not run succesfully and/or did not return a
|
|
value (if it is supposed to return a value). This is probably due to
|
|
some error condition in the function.
|
|
|
|
*Python function is not callable*
|
|
The provided Python code was run successfully, but it not
|
|
define a callable function with the required name.
|
|
|
|
*Python invoke of undefined function*
|
|
Cannot invoke a function that has not been previously defined.
|
|
|
|
*Python variable does not match Python function*
|
|
This matching is defined by the python-style variable and the python
|
|
command.
|
|
|
|
*Python variable has no function*
|
|
No python command was used to define the function associated with the
|
|
python-style variable.
|
|
|
|
*QEQ with 'newton pair off' not supported*
|
|
See the newton command. This is a restriction to use the QEQ fixes.
|
|
|
|
*R0 < 0 for fix spring command*
|
|
Equilibrium spring length is invalid.
|
|
|
|
*RATTLE coordinate constraints are not satisfied up to desired tolerance*
|
|
Self-explanatory.
|
|
|
|
*RATTLE determinant = 0.0*
|
|
The determinant of the matrix being solved for a single cluster
|
|
specified by the fix rattle command is numerically invalid.
|
|
|
|
*RATTLE failed*
|
|
Certain constraints were not satisfied.
|
|
|
|
*RATTLE velocity constraints are not satisfied up to desired tolerance*
|
|
Self-explanatory.
|
|
|
|
*Read data add offset is too big*
|
|
It cannot be larger than the size of atom IDs, e.g. the maximum 32-bit
|
|
integer.
|
|
|
|
*Read dump of atom property that isn't allocated*
|
|
Self-explanatory.
|
|
|
|
*Read rerun dump file timestep > specified stop*
|
|
Self-explanatory.
|
|
|
|
*Read restart MPI-IO input not allowed with % in filename*
|
|
This is because a % signifies one file per processor and MPI-IO
|
|
creates one large file for all processors.
|
|
|
|
*Read_data shrink wrap did not assign all atoms correctly*
|
|
This is typically because the box-size specified in the data file is
|
|
large compared to the actual extent of atoms in a shrink-wrapped
|
|
dimension. When LAMMPS shrink-wraps the box atoms will be lost if the
|
|
processor they are re-assigned to is too far away. Choose a box
|
|
size closer to the actual extent of the atoms.
|
|
|
|
*Read_dump command before simulation box is defined*
|
|
The read_dump command cannot be used before a read_data, read_restart,
|
|
or create_box command.
|
|
|
|
*Read_dump field not found in dump file*
|
|
Self-explanatory.
|
|
|
|
*Read_dump triclinic status does not match simulation*
|
|
Both the dump snapshot and the current LAMMPS simulation must
|
|
be using either an orthogonal or triclinic box.
|
|
|
|
*Read_dump xyz fields do not have consistent scaling/wrapping*
|
|
Self-explanatory.
|
|
|
|
*Reading from MPI-IO filename when MPIIO package is not installed*
|
|
Self-explanatory.
|
|
|
|
*Reax_defs.h setting for NATDEF is too small*
|
|
Edit the setting in the ReaxFF library and re-compile the
|
|
library and re-build LAMMPS.
|
|
|
|
*Reax_defs.h setting for NNEIGHMAXDEF is too small*
|
|
Edit the setting in the ReaxFF library and re-compile the
|
|
library and re-build LAMMPS.
|
|
|
|
*Receiving partition in processors part command is already a receiver*
|
|
Cannot specify a partition to be a receiver twice.
|
|
|
|
*Region ID for compute chunk/atom does not exist*
|
|
Self-explanatory.
|
|
|
|
*Region ID for compute reduce/region does not exist*
|
|
Self-explanatory.
|
|
|
|
*Region ID for compute temp/region does not exist*
|
|
Self-explanatory.
|
|
|
|
*Region ID for dump custom does not exist*
|
|
Self-explanatory.
|
|
|
|
*Region ID for fix addforce does not exist*
|
|
Self-explanatory.
|
|
|
|
*Region ID for fix atom/swap does not exist*
|
|
Self-explanatory.
|
|
|
|
*Region ID for fix ave/spatial does not exist*
|
|
Self-explanatory.
|
|
|
|
*Region ID for fix aveforce does not exist*
|
|
Self-explanatory.
|
|
|
|
*Region ID for fix deposit does not exist*
|
|
Self-explanatory.
|
|
|
|
*Region ID for fix efield does not exist*
|
|
Self-explanatory.
|
|
|
|
*Region ID for fix evaporate does not exist*
|
|
Self-explanatory.
|
|
|
|
*Region ID for fix gcmc does not exist*
|
|
Self-explanatory.
|
|
|
|
*Region ID for fix heat does not exist*
|
|
Self-explanatory.
|
|
|
|
*Region ID for fix setforce does not exist*
|
|
Self-explanatory.
|
|
|
|
*Region ID for fix wall/region does not exist*
|
|
Self-explanatory.
|
|
|
|
*Region ID for group dynamic does not exist*
|
|
Self-explanatory.
|
|
|
|
*Region ID in variable formula does not exist*
|
|
Self-explanatory.
|
|
|
|
*Region cannot have 0 length rotation vector*
|
|
Self-explanatory.
|
|
|
|
*Region for fix oneway does not exist*
|
|
Self-explanatory.
|
|
|
|
*Region intersect region ID does not exist*
|
|
Self-explanatory.
|
|
|
|
*Region union or intersect cannot be dynamic*
|
|
The sub-regions can be dynamic, but not the combined region.
|
|
|
|
*Region union region ID does not exist*
|
|
One or more of the region IDs specified by the region union command
|
|
does not exist.
|
|
|
|
*Replacing a fix, but new style != old style*
|
|
A fix ID can be used a 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.
|
|
|
|
*Replicate command before simulation box is defined*
|
|
The replicate command cannot be used before a read_data, read_restart,
|
|
or create_box command.
|
|
|
|
*Replicate did not assign all atoms correctly*
|
|
Atoms replicated by the replicate command were not assigned correctly
|
|
to processors. This is likely due to some atom coordinates being
|
|
outside a non-periodic simulation box.
|
|
|
|
*Replicated system atom IDs are too big*
|
|
See the setting for tagint in the src/lmptype.h file.
|
|
|
|
*Replicated system is too big*
|
|
See the setting for bigint in the src/lmptype.h file.
|
|
|
|
*Required border comm not yet implemented with Kokkos*
|
|
There are various limitations in the communication options supported
|
|
by Kokkos.
|
|
|
|
*Rerun command before simulation box is defined*
|
|
The rerun command cannot be used before a read_data, read_restart, or
|
|
create_box command.
|
|
|
|
*Rerun dump file does not contain requested snapshot*
|
|
Self-explanatory.
|
|
|
|
*Resetting timestep size is not allowed with fix move*
|
|
This is because fix move is moving atoms based on elapsed time.
|
|
|
|
*Respa inner cutoffs are invalid*
|
|
The first cutoff must be <= the second cutoff.
|
|
|
|
*Respa levels must be >= 1*
|
|
Self-explanatory.
|
|
|
|
*Respa middle cutoffs are invalid*
|
|
The first cutoff must be <= the second cutoff.
|
|
|
|
*Restart file MPI-IO output not allowed with % in filename*
|
|
This is because a % signifies one file per processor and MPI-IO
|
|
creates one large file for all processors.
|
|
|
|
*Restart file byte ordering is not recognized*
|
|
The file does not appear to be a LAMMPS restart file since it doesn't
|
|
contain a recognized byte-orderomg flag at the beginning.
|
|
|
|
*Restart file byte ordering is swapped*
|
|
The file was written on a machine with different byte-ordering than
|
|
the machine you are reading it on. Convert it to a text data file
|
|
instead, on the machine you wrote it on.
|
|
|
|
*Restart file incompatible with current version*
|
|
This is probably because you are trying to read a file created with a
|
|
version of LAMMPS that is too old compared to the current version.
|
|
Use your older version of LAMMPS and convert the restart file
|
|
to a data file.
|
|
|
|
*Restart file is a MPI-IO file*
|
|
The file is inconsistent with the filename you specified for it.
|
|
|
|
*Restart file is a multi-proc file*
|
|
The file is inconsistent with the filename you specified for it.
|
|
|
|
*Restart file is not a MPI-IO file*
|
|
The file is inconsistent with the filename you specified for it.
|
|
|
|
*Restart file is not a multi-proc file*
|
|
The file is inconsistent with the filename you specified for it.
|
|
|
|
*Restart variable returned a bad timestep*
|
|
The variable must return a timestep greater than the current timestep.
|
|
|
|
*Restrain atoms %d %d %d %d missing on proc %d at step %ld*
|
|
The 4 atoms in a restrain dihedral specified by the fix restrain
|
|
command are not all accessible to a processor. This probably means an
|
|
atom has moved too far.
|
|
|
|
*Restrain atoms %d %d %d missing on proc %d at step %ld*
|
|
The 3 atoms in a restrain angle specified by the fix restrain
|
|
command are not all accessible to a processor. This probably means an
|
|
atom has moved too far.
|
|
|
|
*Restrain atoms %d %d missing on proc %d at step %ld*
|
|
The 2 atoms in a restrain bond specified by the fix restrain
|
|
command are not all accessible to a processor. This probably means an
|
|
atom has moved too far.
|
|
|
|
*Reuse of compute ID*
|
|
A compute ID cannot be used twice.
|
|
|
|
*Reuse of dump ID*
|
|
A dump ID cannot be used twice.
|
|
|
|
*Reuse of molecule template ID*
|
|
The template IDs must be unique.
|
|
|
|
*Reuse of region ID*
|
|
A region ID cannot be used twice.
|
|
|
|
*Rigid body atoms %d %d missing on proc %d at step %ld*
|
|
This means that an atom cannot find the atom that owns the rigid body
|
|
it is part of, or vice versa. The solution is to use the communicate
|
|
cutoff command to insure ghost atoms are acquired from far enough away
|
|
to encompass the max distance printed when the fix rigid/small command
|
|
was invoked.
|
|
|
|
*Rigid body has degenerate moment of inertia*
|
|
Fix poems will only work with bodies (collections of atoms) that have
|
|
non-zero principal moments of inertia. This means they must be 3 or
|
|
more non-collinear atoms, even with joint atoms removed.
|
|
|
|
*Rigid fix must come before NPT/NPH fix*
|
|
NPT/NPH fix must be defined in input script after all rigid fixes,
|
|
else the rigid fix contribution to the pressure virial is
|
|
incorrect.
|
|
|
|
*Rmask function in equal-style variable formula*
|
|
Rmask is per-atom operation.
|
|
|
|
*Run command before simulation box is defined*
|
|
The run command cannot be used before a read_data, read_restart, or
|
|
create_box command.
|
|
|
|
*Run command start value is after start of run*
|
|
Self-explanatory.
|
|
|
|
*Run command stop value is before end of run*
|
|
Self-explanatory.
|
|
|
|
*Run_style command before simulation box is defined*
|
|
The run_style command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
*SRD bin size for fix srd differs from user request*
|
|
Fix SRD had to adjust the bin size to fit the simulation box. See the
|
|
cubic keyword if you want this message to be an error vs warning.
|
|
|
|
*SRD bins for fix srd are not cubic enough*
|
|
The bin shape is not within tolerance of cubic. See the cubic
|
|
keyword if you want this message to be an error vs warning.
|
|
|
|
*SRD particle %d started inside big particle %d on step %ld bounce %d*
|
|
See the inside keyword if you want this message to be an error vs
|
|
warning.
|
|
|
|
*SRD particle %d started inside wall %d on step %ld bounce %d*
|
|
See the inside keyword if you want this message to be an error vs
|
|
warning.
|
|
|
|
*Same dimension twice in fix ave/spatial*
|
|
Self-explanatory.
|
|
|
|
*Sending partition in processors part command is already a sender*
|
|
Cannot specify a partition to be a sender twice.
|
|
|
|
*Set command before simulation box is defined*
|
|
The set command cannot be used before a read_data, read_restart,
|
|
or create_box command.
|
|
|
|
*Set command floating point vector does not exist*
|
|
Self-explanatory.
|
|
|
|
*Set command integer vector does not exist*
|
|
Self-explanatory.
|
|
|
|
*Set command with no atoms existing*
|
|
No atoms are yet defined so the set command cannot be used.
|
|
|
|
*Set region ID does not exist*
|
|
Region ID specified in set command does not exist.
|
|
|
|
*Shake angles have different bond types*
|
|
All 3-atom angle-constrained SHAKE clusters specified by the fix shake
|
|
command that are the same angle type, must also have the same bond
|
|
types for the 2 bonds in the angle.
|
|
|
|
*Shake atoms %d %d %d %d missing on proc %d at step %ld*
|
|
The 4 atoms in a single shake cluster specified by the fix shake
|
|
command are not all accessible to a processor. This probably means
|
|
an atom has moved too far.
|
|
|
|
*Shake atoms %d %d %d missing on proc %d at step %ld*
|
|
The 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.
|
|
|
|
*Shake atoms %d %d missing on proc %d at step %ld*
|
|
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.
|
|
|
|
*Shake cluster of more than 4 atoms*
|
|
A single cluster specified by the fix shake command can have no more
|
|
than 4 atoms.
|
|
|
|
*Shake clusters are connected*
|
|
A single cluster specified by the fix shake command must have a single
|
|
central atom with up to 3 other atoms bonded to it.
|
|
|
|
*Shake determinant = 0.0*
|
|
The determinant of the matrix being solved for a single cluster
|
|
specified by the fix shake command is numerically invalid.
|
|
|
|
*Shake fix must come before NPT/NPH fix*
|
|
NPT fix must be defined in input script after SHAKE fix, else the
|
|
SHAKE fix contribution to the pressure virial is incorrect.
|
|
|
|
*Shear history overflow, boost neigh_modify one*
|
|
There are too many neighbors of a single atom. Use the neigh_modify
|
|
command to increase the max number of neighbors allowed for one atom.
|
|
You may also want to boost the page size.
|
|
|
|
*Small to big integers are not sized correctly*
|
|
This error occurs whenthe sizes of smallint, imageint, tagint, bigint,
|
|
as defined in src/lmptype.h are not what is expected. Contact
|
|
the developers if this occurs.
|
|
|
|
*Smallint setting in lmptype.h is invalid*
|
|
It has to be the size of an integer.
|
|
|
|
*Smallint setting in lmptype.h is not compatible*
|
|
Smallint stored in restart file is not consistent with LAMMPS version
|
|
you are running.
|
|
|
|
*Special list size exceeded in fix bond/create*
|
|
See the read_data command for info on setting the "extra special per
|
|
atom" header value to allow for additional special values to be
|
|
stored.
|
|
|
|
*Specified processors != physical processors*
|
|
The 3d grid of processors defined by the processors command does not
|
|
match the number of processors LAMMPS is being run on.
|
|
|
|
*Specified target stress must be uniaxial or hydrostatic*
|
|
Self-explanatory.
|
|
|
|
*Sqrt of negative value in variable formula*
|
|
Self-explanatory.
|
|
|
|
*Subsequent read data induced too many angles per atom*
|
|
See the create_box extra/angle/per/atom or read_data "extra angle per
|
|
atom" header value to set this limit larger.
|
|
|
|
*Subsequent read data induced too many bonds per atom*
|
|
See the create_box extra/bond/per/atom or read_data "extra bond per
|
|
atom" header value to set this limit larger.
|
|
|
|
*Subsequent read data induced too many dihedrals per atom*
|
|
See the create_box extra/dihedral/per/atom or read_data "extra
|
|
dihedral per atom" header value to set this limit larger.
|
|
|
|
*Subsequent read data induced too many impropers per atom*
|
|
See the create_box extra/improper/per/atom or read_data "extra
|
|
improper per atom" header value to set this limit larger.
|
|
|
|
*Substitution for illegal variable*
|
|
Input script line contained a variable that could not be substituted
|
|
for.
|
|
|
|
*Support for writing images in JPEG format not included*
|
|
LAMMPS was not built with the -DLAMMPS_JPEG switch in the Makefile.
|
|
|
|
*Support for writing images in PNG format not included*
|
|
LAMMPS was not built with the -DLAMMPS_PNG switch in the Makefile.
|
|
|
|
*Support for writing movies not included*
|
|
LAMMPS was not built with the -DLAMMPS_FFMPEG switch in the Makefile
|
|
|
|
*System in data file is too big*
|
|
See the setting for bigint in the src/lmptype.h file.
|
|
|
|
*System is not charge neutral, net charge = %g*
|
|
The total charge on all atoms on the system is not 0.0.
|
|
For some KSpace solvers this is an error.
|
|
|
|
*TAD nsteps must be multiple of t_event*
|
|
Self-explanatory.
|
|
|
|
*TIP4P hydrogen has incorrect atom type*
|
|
The TIP4P pairwise computation found an H atom whose type does not
|
|
agree with the specified H type.
|
|
|
|
*TIP4P hydrogen is missing*
|
|
The TIP4P pairwise computation failed to find the correct H atom
|
|
within a water molecule.
|
|
|
|
*TMD target file did not list all group atoms*
|
|
The target file for the fix tmd command did not list all atoms in the
|
|
fix group.
|
|
|
|
*Tad command before simulation box is defined*
|
|
Self-explanatory.
|
|
|
|
*Tagint setting in lmptype.h is invalid*
|
|
Tagint must be as large or larger than smallint.
|
|
|
|
*Tagint setting in lmptype.h is not compatible*
|
|
Format of tagint stored in restart file is not consistent with LAMMPS
|
|
version you are running. See the settings in src/lmptype.h
|
|
|
|
*Target pressure for fix rigid/nph cannot be < 0.0*
|
|
Self-explanatory.
|
|
|
|
*Target pressure for fix rigid/npt/small cannot be < 0.0*
|
|
Self-explanatory.
|
|
|
|
*Target temperature for fix nvt/npt/nph cannot be 0.0*
|
|
Self-explanatory.
|
|
|
|
*Target temperature for fix rigid/npt cannot be 0.0*
|
|
Self-explanatory.
|
|
|
|
*Target temperature for fix rigid/npt/small cannot be 0.0*
|
|
Self-explanatory.
|
|
|
|
*Target temperature for fix rigid/nvt cannot be 0.0*
|
|
Self-explanatory.
|
|
|
|
*Target temperature for fix rigid/nvt/small cannot be 0.0*
|
|
Self-explanatory.
|
|
|
|
*Temper command before simulation box is defined*
|
|
The temper command cannot be used before a read_data, read_restart, or
|
|
create_box command.
|
|
|
|
*Temperature ID for fix bond/swap does not exist*
|
|
Self-explanatory.
|
|
|
|
*Temperature ID for fix box/relax does not exist*
|
|
Self-explanatory.
|
|
|
|
*Temperature ID for fix nvt/npt does not exist*
|
|
Self-explanatory.
|
|
|
|
*Temperature ID for fix press/berendsen does not exist*
|
|
Self-explanatory.
|
|
|
|
*Temperature ID for fix rigid nvt/npt/nph does not exist*
|
|
Self-explanatory.
|
|
|
|
*Temperature ID for fix temp/berendsen does not exist*
|
|
Self-explanatory.
|
|
|
|
*Temperature ID for fix temp/csld does not exist*
|
|
Self-explanatory.
|
|
|
|
*Temperature ID for fix temp/csvr does not exist*
|
|
Self-explanatory.
|
|
|
|
*Temperature ID for fix temp/rescale does not exist*
|
|
Self-explanatory.
|
|
|
|
*Temperature compute degrees of freedom < 0*
|
|
This should not happen if you are calculating the temperature
|
|
on a valid set of atoms.
|
|
|
|
*Temperature control can not be used with fix nph*
|
|
Self-explanatory.
|
|
|
|
*Temperature control can not be used with fix nph/asphere*
|
|
Self-explanatory.
|
|
|
|
*Temperature control can not be used with fix nph/body*
|
|
Self-explanatory.
|
|
|
|
*Temperature control can not be used with fix nph/sphere*
|
|
Self-explanatory.
|
|
|
|
*Temperature control must be used with fix nphug*
|
|
The temp keyword must be provided.
|
|
|
|
*Temperature control must be used with fix npt*
|
|
Self-explanatory.
|
|
|
|
*Temperature control must be used with fix npt/asphere*
|
|
Self-explanatory.
|
|
|
|
*Temperature control must be used with fix npt/body*
|
|
Self-explanatory.
|
|
|
|
*Temperature control must be used with fix npt/sphere*
|
|
Self-explanatory.
|
|
|
|
*Temperature control must be used with fix nvt*
|
|
Self-explanatory.
|
|
|
|
*Temperature control must be used with fix nvt/asphere*
|
|
Self-explanatory.
|
|
|
|
*Temperature control must be used with fix nvt/body*
|
|
Self-explanatory.
|
|
|
|
*Temperature control must be used with fix nvt/sllod*
|
|
Self-explanatory.
|
|
|
|
*Temperature control must be used with fix nvt/sphere*
|
|
Self-explanatory.
|
|
|
|
*Temperature control must not be used with fix nph/small*
|
|
Self-explanatory.
|
|
|
|
*Temperature for fix nvt/sllod does not have a bias*
|
|
The specified compute must compute temperature with a bias.
|
|
|
|
*Tempering could not find thermo_pe compute*
|
|
This compute is created by the thermo command. It must have been
|
|
explicitly deleted by a uncompute command.
|
|
|
|
*Tempering fix ID is not defined*
|
|
The fix ID specified by the temper command does not exist.
|
|
|
|
*Tempering temperature fix is not valid*
|
|
The fix specified by the temper command is not one that controls
|
|
temperature (nvt or langevin).
|
|
|
|
*Test_descriptor_string already allocated*
|
|
This is an internal error. Contact the developers.
|
|
|
|
*The package gpu command is required for gpu styles*
|
|
Self-explanatory.
|
|
|
|
*Thermo and fix not computed at compatible times*
|
|
Fixes generate values on specific timesteps. The thermo output
|
|
does not match these timesteps.
|
|
|
|
*Thermo compute array is accessed out-of-range*
|
|
Self-explanatory.
|
|
|
|
*Thermo compute does not compute array*
|
|
Self-explanatory.
|
|
|
|
*Thermo compute does not compute scalar*
|
|
Self-explanatory.
|
|
|
|
*Thermo compute does not compute vector*
|
|
Self-explanatory.
|
|
|
|
*Thermo compute vector is accessed out-of-range*
|
|
Self-explanatory.
|
|
|
|
*Thermo custom variable cannot be indexed*
|
|
Self-explanatory.
|
|
|
|
*Thermo custom variable is not equal-style variable*
|
|
Only equal-style variables can be output with thermodynamics, not
|
|
atom-style variables.
|
|
|
|
*Thermo every variable returned a bad timestep*
|
|
The variable must return a timestep greater than the current timestep.
|
|
|
|
*Thermo fix array is accessed out-of-range*
|
|
Self-explanatory.
|
|
|
|
*Thermo fix does not compute array*
|
|
Self-explanatory.
|
|
|
|
*Thermo fix does not compute scalar*
|
|
Self-explanatory.
|
|
|
|
*Thermo fix does not compute vector*
|
|
Self-explanatory.
|
|
|
|
*Thermo fix vector is accessed out-of-range*
|
|
Self-explanatory.
|
|
|
|
*Thermo keyword in variable requires thermo to use/init pe*
|
|
You are using a thermo keyword in a variable that requires
|
|
potential energy to be calculated, but your thermo output
|
|
does not use it. Add it to your thermo output.
|
|
|
|
*Thermo keyword in variable requires thermo to use/init press*
|
|
You are using a thermo keyword in a variable that requires pressure to
|
|
be calculated, but your thermo output does not use it. Add it to your
|
|
thermo output.
|
|
|
|
*Thermo keyword in variable requires thermo to use/init temp*
|
|
You are using a thermo keyword in a variable that requires temperature
|
|
to be calculated, but your thermo output does not use it. Add it to
|
|
your thermo output.
|
|
|
|
*Thermo style does not use press*
|
|
Cannot use thermo_modify to set this parameter since the thermo_style
|
|
is not computing this quantity.
|
|
|
|
*Thermo style does not use temp*
|
|
Cannot use thermo_modify to set this parameter since the thermo_style
|
|
is not computing this quantity.
|
|
|
|
*Thermo_modify every variable returned a bad timestep*
|
|
The returned timestep is less than or equal to the current timestep.
|
|
|
|
*Thermo_modify int format does not contain d character*
|
|
Self-explanatory.
|
|
|
|
*Thermo_modify pressure ID does not compute pressure*
|
|
The specified compute ID does not compute pressure.
|
|
|
|
*Thermo_modify temperature ID does not compute temperature*
|
|
The specified compute ID does not compute temperature.
|
|
|
|
*Thermo_style command before simulation box is defined*
|
|
The thermo_style command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
*This variable thermo keyword cannot be used between runs*
|
|
Keywords that refer to time (such as cpu, elapsed) do not
|
|
make sense in between runs.
|
|
|
|
*Threshhold for an atom property that isn't allocated*
|
|
A dump threshhold has been requested on a quantity that is
|
|
not defined by the atom style used in this simulation.
|
|
|
|
*Timestep must be >= 0*
|
|
Specified timestep is invalid.
|
|
|
|
*Too big a problem to use velocity create loop all*
|
|
The system size must fit in a 32-bit integer to use this option.
|
|
|
|
*Too big a timestep for dump dcd*
|
|
The timestep must fit in a 32-bit integer to use this dump style.
|
|
|
|
*Too big a timestep for dump xtc*
|
|
The timestep must fit in a 32-bit integer to use this dump style.
|
|
|
|
*Too few bits for lookup table*
|
|
Table size specified via pair_modify command does not work with your
|
|
machine's floating point representation.
|
|
|
|
*Too few lines in %s section of data file*
|
|
Self-explanatory.
|
|
|
|
*Too few values in body lines in data file*
|
|
Self-explanatory.
|
|
|
|
*Too few values in body section of molecule file*
|
|
Self-explanatory.
|
|
|
|
*Too many -pk arguments in command line*
|
|
The string formed by concatenating the arguments is too long. Use a
|
|
package command in the input script instead.
|
|
|
|
*Too many MSM grid levels*
|
|
The max number of MSM grid levels is hardwired to 10.
|
|
|
|
*Too many args in variable function*
|
|
More args are used than any variable function allows.
|
|
|
|
*Too many atom pairs for pair bop*
|
|
The number of atomic pairs exceeds the expected number. Check your
|
|
atomic structure to ensure that it is realistic.
|
|
|
|
*Too many atom sorting bins*
|
|
This is likely due to an immense simulation box that has blown up
|
|
to a large size.
|
|
|
|
*Too many atom triplets for pair bop*
|
|
The number of three atom groups for angle determinations exceeds the
|
|
expected number. Check your atomic structrure to ensure that it is
|
|
realistic.
|
|
|
|
*Too many atoms for dump dcd*
|
|
The system size must fit in a 32-bit integer to use this dump
|
|
style.
|
|
|
|
*Too many atoms for dump xtc*
|
|
The system size must fit in a 32-bit integer to use this dump
|
|
style.
|
|
|
|
*Too many atoms to dump sort*
|
|
Cannot sort when running with more than 2^31 atoms.
|
|
|
|
*Too many exponent bits for lookup table*
|
|
Table size specified via pair_modify command does not work with your
|
|
machine's floating point representation.
|
|
|
|
*Too many groups*
|
|
The maximum number of atom groups (including the "all" group) is
|
|
given by MAX_GROUP in group.cpp and is 32.
|
|
|
|
*Too many iterations*
|
|
You must use a number of iterations that fit in a 32-bit integer
|
|
for minimization.
|
|
|
|
*Too many lines in one body in data file - boost MAXBODY*
|
|
MAXBODY is a setting at the top of the src/read_data.cpp file.
|
|
Set it larger and re-compile the code.
|
|
|
|
*Too many local+ghost atoms for neighbor list*
|
|
The number of nlocal + nghost atoms on a processor
|
|
is limited by the size of a 32-bit integer with 2 bits
|
|
removed for masking 1-2, 1-3, 1-4 neighbors.
|
|
|
|
*Too many mantissa bits for lookup table*
|
|
Table size specified via pair_modify command does not work with your
|
|
machine's floating point representation.
|
|
|
|
*Too many masses for fix shake*
|
|
The fix shake command cannot list more masses than there are atom
|
|
types.
|
|
|
|
*Too many molecules for fix poems*
|
|
The limit is 2^31 = ~2 billion molecules.
|
|
|
|
*Too many molecules for fix rigid*
|
|
The limit is 2^31 = ~2 billion molecules.
|
|
|
|
*Too many neighbor bins*
|
|
This is likely due to an immense simulation box that has blown up
|
|
to a large size.
|
|
|
|
*Too many timesteps*
|
|
The cummulative timesteps must fit in a 64-bit integer.
|
|
|
|
*Too many timesteps for NEB*
|
|
You must use a number of timesteps that fit in a 32-bit integer
|
|
for NEB.
|
|
|
|
*Too many total atoms*
|
|
See the setting for bigint in the src/lmptype.h file.
|
|
|
|
*Too many total bits for bitmapped lookup table*
|
|
Table size specified via pair_modify command is too large. Note that
|
|
a value of N generates a 2^N size table.
|
|
|
|
*Too many values in body lines in data file*
|
|
Self-explanatory.
|
|
|
|
*Too many values in body section of molecule file*
|
|
Self-explanatory.
|
|
|
|
*Too much buffered per-proc info for dump*
|
|
The size of the buffered string must fit in a 32-bit integer for a
|
|
dump.
|
|
|
|
*Too much per-proc info for dump*
|
|
Number of local atoms times number of columns must fit in a 32-bit
|
|
integer for dump.
|
|
|
|
*Tree structure in joint connections*
|
|
Fix poems cannot (yet) work with coupled bodies whose joints connect
|
|
the bodies in a tree structure.
|
|
|
|
*Triclinic box skew is too large*
|
|
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. This constraint can be relaxed by using
|
|
the box tilt command.
|
|
|
|
*Tried to convert a double to int, but input_double > INT_MAX*
|
|
Self-explanatory.
|
|
|
|
*Trying to build an occasional neighbor list before initialization completed*
|
|
This is not allowed. Source code caller needs to be modified.
|
|
|
|
*Two fix ave commands using same compute chunk/atom command in incompatible ways*
|
|
They are both attempting to "lock" the chunk/atom command so that the
|
|
chunk assignments persist for some number of timesteps, but are doing
|
|
it in different ways.
|
|
|
|
*Two groups cannot be the same in fix spring couple*
|
|
Self-explanatory.
|
|
|
|
*USER-CUDA mode requires CUDA variant of min style*
|
|
CUDA mode is enabled, so the min style must include a cuda suffix.
|
|
|
|
*USER-CUDA mode requires CUDA variant of run style*
|
|
CUDA mode is enabled, so the run style must include a cuda suffix.
|
|
|
|
*USER-CUDA package does not yet support comm_style tiled*
|
|
Self-explanatory.
|
|
|
|
*USER-CUDA package requires a cuda enabled atom_style*
|
|
Self-explanatory.
|
|
|
|
*Unable to initialize accelerator for use*
|
|
There was a problem initializing an accelerator for the gpu package
|
|
|
|
*Unbalanced quotes in input line*
|
|
No matching end double quote was found following a leading double
|
|
quote.
|
|
|
|
*Unexpected end of -reorder file*
|
|
Self-explanatory.
|
|
|
|
*Unexpected end of AngleCoeffs section*
|
|
Read a blank line.
|
|
|
|
*Unexpected end of BondCoeffs section*
|
|
Read a blank line.
|
|
|
|
*Unexpected end of DihedralCoeffs section*
|
|
Read a blank line.
|
|
|
|
*Unexpected end of ImproperCoeffs section*
|
|
Read a blank line.
|
|
|
|
*Unexpected end of PairCoeffs section*
|
|
Read a blank line.
|
|
|
|
*Unexpected end of custom file*
|
|
Self-explanatory.
|
|
|
|
*Unexpected end of data file*
|
|
LAMMPS hit the end of the data file while attempting to read a
|
|
section. Something is wrong with the format of the data file.
|
|
|
|
*Unexpected end of dump file*
|
|
A read operation from the file failed.
|
|
|
|
*Unexpected end of fix rigid file*
|
|
A read operation from the file failed.
|
|
|
|
*Unexpected end of fix rigid/small file*
|
|
A read operation from the file failed.
|
|
|
|
*Unexpected end of molecule file*
|
|
Self-explanatory.
|
|
|
|
*Unexpected end of neb file*
|
|
A read operation from the file failed.
|
|
|
|
*Units command after simulation box is defined*
|
|
The units command cannot be used after a read_data, read_restart, or
|
|
create_box command.
|
|
|
|
*Universe/uloop variable count < # of partitions*
|
|
A universe or uloop style variable must specify a number of values >= to the
|
|
number of processor partitions.
|
|
|
|
*Unknown angle style*
|
|
The choice of angle style is unknown.
|
|
|
|
*Unknown atom style*
|
|
The choice of atom style is unknown.
|
|
|
|
*Unknown body style*
|
|
The choice of body style is unknown.
|
|
|
|
*Unknown bond style*
|
|
The choice of bond style is unknown.
|
|
|
|
*Unknown category for info is_active()*
|
|
Self-explanatory.
|
|
|
|
*Unknown category for info is_available()*
|
|
Self-explanatory.
|
|
|
|
*Unknown category for info is_defined()*
|
|
Self-explanatory.
|
|
|
|
*Unknown command: %s*
|
|
The command is not known to LAMMPS. Check the input script.
|
|
|
|
*Unknown compute style*
|
|
The choice of compute style is unknown.
|
|
|
|
*Unknown dihedral style*
|
|
The choice of dihedral style is unknown.
|
|
|
|
*Unknown dump reader style*
|
|
The choice of dump reader style via the format keyword is unknown.
|
|
|
|
*Unknown dump style*
|
|
The choice of dump style is unknown.
|
|
|
|
*Unknown error in GPU library*
|
|
Self-explanatory.
|
|
|
|
*Unknown fix style*
|
|
The choice of fix style is unknown.
|
|
|
|
*Unknown identifier in data file: %s*
|
|
A section of the data file cannot be read by LAMMPS.
|
|
|
|
*Unknown improper style*
|
|
The choice of improper style is unknown.
|
|
|
|
*Unknown keyword in thermo_style custom command*
|
|
One or more specified keywords are not recognized.
|
|
|
|
*Unknown kspace style*
|
|
The choice of kspace style is unknown.
|
|
|
|
*Unknown name for info newton category*
|
|
Self-explanatory.
|
|
|
|
*Unknown name for info package category*
|
|
Self-explanatory.
|
|
|
|
*Unknown name for info pair category*
|
|
Self-explanatory.
|
|
|
|
*Unknown pair style*
|
|
The choice of pair style is unknown.
|
|
|
|
*Unknown pair_modify hybrid sub-style*
|
|
The choice of sub-style is unknown.
|
|
|
|
*Unknown region style*
|
|
The choice of region style is unknown.
|
|
|
|
*Unknown section in molecule file*
|
|
Self-explanatory.
|
|
|
|
*Unknown table style in angle style table*
|
|
Self-explanatory.
|
|
|
|
*Unknown table style in bond style table*
|
|
Self-explanatory.
|
|
|
|
*Unknown table style in pair_style command*
|
|
Style of table is invalid for use with pair_style table command.
|
|
|
|
*Unknown unit_style*
|
|
Self-explanatory. Check the input script or data file.
|
|
|
|
*Unrecognized lattice type in MEAM file 1*
|
|
The lattice type in an entry of the MEAM library file is not
|
|
valid.
|
|
|
|
*Unrecognized lattice type in MEAM file 2*
|
|
The lattice type in an entry of the MEAM parameter file is not
|
|
valid.
|
|
|
|
*Unrecognized pair style in compute pair command*
|
|
Self-explanatory.
|
|
|
|
*Unrecognized virial argument in pair_style command*
|
|
Only two options are supported: LAMMPSvirial and KIMvirial
|
|
|
|
*Unsupported mixing rule in kspace_style ewald/disp*
|
|
Only geometric mixing is supported.
|
|
|
|
*Unsupported order in kspace_style ewald/disp*
|
|
Only 1/r^6 dispersion or dipole terms are supported.
|
|
|
|
*Unsupported order in kspace_style pppm/disp, pair_style %s*
|
|
Only pair styles with 1/r and 1/r^6 dependence are currently supported.
|
|
|
|
*Use cutoff keyword to set cutoff in single mode*
|
|
Mode is single so cutoff/multi keyword cannot be used.
|
|
|
|
*Use cutoff/multi keyword to set cutoff in multi mode*
|
|
Mode is multi so cutoff keyword cannot be used.
|
|
|
|
*Using fix nvt/sllod with inconsistent fix deform remap option*
|
|
Fix nvt/sllod requires that deforming atoms have a velocity profile
|
|
provided by "remap v" as a fix deform option.
|
|
|
|
*Using fix nvt/sllod with no fix deform defined*
|
|
Self-explanatory.
|
|
|
|
*Using fix srd with inconsistent fix deform remap option*
|
|
When shearing the box in an SRD simulation, the remap v option for fix
|
|
deform needs to be used.
|
|
|
|
*Using pair lubricate with inconsistent fix deform remap option*
|
|
Must use remap v option with fix deform with this pair style.
|
|
|
|
*Using pair lubricate/poly with inconsistent fix deform remap option*
|
|
If fix deform is used, the remap v option is required.
|
|
|
|
*Using suffix cuda without USER-CUDA package enabled*
|
|
Self-explanatory.
|
|
|
|
*Using suffix gpu without GPU package installed*
|
|
Self-explanatory.
|
|
|
|
*Using suffix intel without USER-INTEL package installed*
|
|
Self-explanatory.
|
|
|
|
*Using suffix kk without KOKKOS package enabled*
|
|
Self-explanatory.
|
|
|
|
*Using suffix omp without USER-OMP package installed*
|
|
Self-explanatory.
|
|
|
|
*Using update dipole flag requires atom attribute mu*
|
|
Self-explanatory.
|
|
|
|
*Using update dipole flag requires atom style sphere*
|
|
Self-explanatory.
|
|
|
|
*Variable ID in variable formula does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable atom ID is too large*
|
|
Specified ID is larger than the maximum allowed atom ID.
|
|
|
|
*Variable evaluation before simulation box is defined*
|
|
Cannot evaluate a compute or fix or atom-based value in a variable
|
|
before the simulation has been setup.
|
|
|
|
*Variable evaluation in fix wall gave bad value*
|
|
The returned value for epsilon or sigma < 0.0.
|
|
|
|
*Variable evaluation in region gave bad value*
|
|
Variable returned a radius < 0.0.
|
|
|
|
*Variable for compute ti is invalid style*
|
|
Self-explanatory.
|
|
|
|
*Variable for create_atoms is invalid style*
|
|
The variables must be equal-style variables.
|
|
|
|
*Variable for displace_atoms is invalid style*
|
|
It must be an equal-style or atom-style variable.
|
|
|
|
*Variable for dump every is invalid style*
|
|
Only equal-style variables can be used.
|
|
|
|
*Variable for dump image center is invalid style*
|
|
Must be an equal-style variable.
|
|
|
|
*Variable for dump image persp is invalid style*
|
|
Must be an equal-style variable.
|
|
|
|
*Variable for dump image phi is invalid style*
|
|
Must be an equal-style variable.
|
|
|
|
*Variable for dump image theta is invalid style*
|
|
Must be an equal-style variable.
|
|
|
|
*Variable for dump image zoom is invalid style*
|
|
Must be an equal-style variable.
|
|
|
|
*Variable for fix adapt is invalid style*
|
|
Only equal-style variables can be used.
|
|
|
|
*Variable for fix addforce is invalid style*
|
|
Self-explanatory.
|
|
|
|
*Variable for fix aveforce is invalid style*
|
|
Only equal-style variables can be used.
|
|
|
|
*Variable for fix deform is invalid style*
|
|
The variable must be an equal-style variable.
|
|
|
|
*Variable for fix efield is invalid style*
|
|
The variable must be an equal- or atom-style variable.
|
|
|
|
*Variable for fix gravity is invalid style*
|
|
Only equal-style variables can be used.
|
|
|
|
*Variable for fix heat is invalid style*
|
|
Only equal-style or atom-style variables can be used.
|
|
|
|
*Variable for fix indent is invalid style*
|
|
Only equal-style variables can be used.
|
|
|
|
*Variable for fix indent is not equal style*
|
|
Only equal-style variables can be used.
|
|
|
|
*Variable for fix langevin is invalid style*
|
|
It must be an equal-style variable.
|
|
|
|
*Variable for fix move is invalid style*
|
|
Only equal-style variables can be used.
|
|
|
|
*Variable for fix setforce is invalid style*
|
|
Only equal-style variables can be used.
|
|
|
|
*Variable for fix temp/berendsen is invalid style*
|
|
Only equal-style variables can be used.
|
|
|
|
*Variable for fix temp/csld is invalid style*
|
|
Only equal-style variables can be used.
|
|
|
|
*Variable for fix temp/csvr is invalid style*
|
|
Only equal-style variables can be used.
|
|
|
|
*Variable for fix temp/rescale is invalid style*
|
|
Only equal-style variables can be used.
|
|
|
|
*Variable for fix wall is invalid style*
|
|
Only equal-style variables can be used.
|
|
|
|
*Variable for fix wall/reflect is invalid style*
|
|
Only equal-style variables can be used.
|
|
|
|
*Variable for fix wall/srd is invalid style*
|
|
Only equal-style variables can be used.
|
|
|
|
*Variable for group dynamic is invalid style*
|
|
The variable must be an atom-style variable.
|
|
|
|
*Variable for group is invalid style*
|
|
Only atom-style variables can be used.
|
|
|
|
*Variable for region cylinder is invalid style*
|
|
Only equal-style varaibles are allowed.
|
|
|
|
*Variable for region is invalid style*
|
|
Only equal-style variables can be used.
|
|
|
|
*Variable for region is not equal style*
|
|
Self-explanatory.
|
|
|
|
*Variable for region sphere is invalid style*
|
|
Only equal-style varaibles are allowed.
|
|
|
|
*Variable for restart is invalid style*
|
|
Only equal-style variables can be used.
|
|
|
|
*Variable for set command is invalid style*
|
|
Only atom-style variables can be used.
|
|
|
|
*Variable for thermo every is invalid style*
|
|
Only equal-style variables can be used.
|
|
|
|
*Variable for velocity set is invalid style*
|
|
Only atom-style variables can be used.
|
|
|
|
*Variable for voronoi radius is not atom style*
|
|
Self-explanatory.
|
|
|
|
*Variable formula compute array is accessed out-of-range*
|
|
Self-explanatory.
|
|
|
|
*Variable formula compute vector is accessed out-of-range*
|
|
Self-explanatory.
|
|
|
|
*Variable formula fix array is accessed out-of-range*
|
|
Self-explanatory.
|
|
|
|
*Variable formula fix vector is accessed out-of-range*
|
|
Self-explanatory.
|
|
|
|
*Variable has circular dependency*
|
|
A circular dependency is when variable "a" in used by variable "b" and
|
|
variable "b" is also used by varaible "a". Circular dependencies with
|
|
longer chains of dependence are also not allowed.
|
|
|
|
*Variable name between brackets must be alphanumeric or underscore characters*
|
|
Self-explanatory.
|
|
|
|
*Variable name for compute chunk/atom does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for compute reduce does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for compute ti does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for create_atoms does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for displace_atoms does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for dump every does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for dump image center does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for dump image persp does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for dump image phi does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for dump image theta does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for dump image zoom does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for fix adapt does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for fix addforce does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for fix ave/atom does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for fix ave/chunk does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for fix ave/correlate does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for fix ave/histo does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for fix ave/spatial does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for fix ave/time does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for fix aveforce does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for fix deform does not exist*
|
|
Self-explantory.
|
|
|
|
*Variable name for fix efield does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for fix gravity does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for fix heat does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for fix indent does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for fix langevin does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for fix move does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for fix setforce does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for fix store/state does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for fix temp/berendsen does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for fix temp/csld does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for fix temp/csvr does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for fix temp/rescale does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for fix vector does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for fix wall does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for fix wall/reflect does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for fix wall/srd does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for group does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for group dynamic does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for region cylinder does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for region does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for region sphere does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for restart does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for set command does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for thermo every does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for velocity set does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name for voronoi radius does not exist*
|
|
Self-explanatory.
|
|
|
|
*Variable name must be alphanumeric or underscore characters*
|
|
Self-explanatory.
|
|
|
|
*Variable uses atom property that isn't allocated*
|
|
Self-explanatory.
|
|
|
|
*Velocity command before simulation box is defined*
|
|
The velocity command cannot be used before a read_data, read_restart,
|
|
or create_box command.
|
|
|
|
*Velocity command with no atoms existing*
|
|
A velocity command has been used, but no atoms yet exist.
|
|
|
|
*Velocity ramp in z for a 2d problem*
|
|
Self-explanatory.
|
|
|
|
*Velocity rigid used with non-rigid fix-ID*
|
|
Self-explanatory.
|
|
|
|
*Velocity temperature ID does calculate a velocity bias*
|
|
The specified compute must compute a bias for temperature.
|
|
|
|
*Velocity temperature ID does not compute temperature*
|
|
The compute ID given to the velocity command must compute
|
|
temperature.
|
|
|
|
*Verlet/split can only currently be used with comm_style brick*
|
|
This is a current restriction in LAMMPS.
|
|
|
|
*Verlet/split does not yet support TIP4P*
|
|
This is a current limitation.
|
|
|
|
*Verlet/split requires 2 partitions*
|
|
See the -partition command-line switch.
|
|
|
|
*Verlet/split requires Rspace partition layout be multiple of Kspace partition layout in each dim*
|
|
This is controlled by the processors command.
|
|
|
|
*Verlet/split requires Rspace partition size be multiple of Kspace partition size*
|
|
This is so there is an equal number of Rspace processors for every
|
|
Kspace processor.
|
|
|
|
*Virial was not tallied on needed timestep*
|
|
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.
|
|
|
|
*Voro++ error: narea and neigh have a different size*
|
|
This error is returned by the Voro++ library.
|
|
|
|
*Wall defined twice in fix wall command*
|
|
Self-explanatory.
|
|
|
|
*Wall defined twice in fix wall/reflect command*
|
|
Self-explanatory.
|
|
|
|
*Wall defined twice in fix wall/srd command*
|
|
Self-explanatory.
|
|
|
|
*Water H epsilon must be 0.0 for pair style lj/cut/tip4p/cut*
|
|
This is because LAMMPS does not compute the Lennard-Jones interactions
|
|
with these particles for efficiency reasons.
|
|
|
|
*Water H epsilon must be 0.0 for pair style lj/cut/tip4p/long*
|
|
This is because LAMMPS does not compute the Lennard-Jones interactions
|
|
with these particles for efficiency reasons.
|
|
|
|
*Water H epsilon must be 0.0 for pair style lj/long/tip4p/long*
|
|
This is because LAMMPS does not compute the Lennard-Jones interactions
|
|
with these particles for efficiency reasons.
|
|
|
|
*World variable count doesn't match # of partitions*
|
|
A world-style variable must specify a number of values equal to the
|
|
number of processor partitions.
|
|
|
|
*Write_data command before simulation box is defined*
|
|
Self-explanatory.
|
|
|
|
*Write_restart command before simulation box is defined*
|
|
The write_restart command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
*Writing to MPI-IO filename when MPIIO package is not installed*
|
|
Self-explanatory.
|
|
|
|
*Zero length rotation vector with displace_atoms*
|
|
Self-explanatory.
|
|
|
|
*Zero length rotation vector with fix move*
|
|
Self-explanatory.
|
|
|
|
*Zero-length lattice orient vector*
|
|
Self-explanatory.
|
|
|
|
|
|
|
|
.. _warn:
|
|
|
|
Warnings:
|
|
--------------------
|
|
|
|
|
|
|
|
*Adjusting Coulombic cutoff for MSM, new cutoff = %g*
|
|
The adjust/cutoff command is turned on and the Coulombic cutoff has been
|
|
adjusted to match the user-specified accuracy.
|
|
|
|
*Angle atoms missing at step %ld*
|
|
One or more of 3 atoms needed to compute a particular angle are
|
|
missing on this processor. Typically this is because the pairwise
|
|
cutoff is set too short or the angle has blown apart and an atom is
|
|
too far away.
|
|
|
|
*Angle style in data file differs from currently defined angle style*
|
|
Self-explanatory.
|
|
|
|
*Atom style in data file differs from currently defined atom style*
|
|
Self-explanatory.
|
|
|
|
*Bond atom missing in box size check*
|
|
The 2nd atoms needed to compute a particular bond is missing on this
|
|
processor. Typically this is because the pairwise cutoff is set too
|
|
short or the bond has blown apart and an atom is too far away.
|
|
|
|
*Bond atom missing in image check*
|
|
The 2nd atom in a particular bond is missing on this processor.
|
|
Typically this is because the pairwise cutoff is set too short or the
|
|
bond has blown apart and an atom is too far away.
|
|
|
|
*Bond atoms missing at step %ld*
|
|
The 2nd atom needed to compute a particular bond is missing on this
|
|
processor. Typically this is because the pairwise cutoff is set too
|
|
short or the bond has blown apart and an atom is too far away.
|
|
|
|
*Bond style in data file differs from currently defined bond style*
|
|
Self-explanatory.
|
|
|
|
*Bond/angle/dihedral extent > half of periodic box length*
|
|
This is a restriction because LAMMPS can be confused about which image
|
|
of an atom in the bonded interaction is the correct one to use.
|
|
"Extent" in this context means the maximum end-to-end length of the
|
|
bond/angle/dihedral. LAMMPS computes this by taking the maximum bond
|
|
length, multiplying by the number of bonds in the interaction (e.g. 3
|
|
for a dihedral) and adding a small amount of stretch.
|
|
|
|
*Both groups in compute group/group have a net charge; the Kspace boundary correction to energy will be non-zero*
|
|
Self-explantory.
|
|
|
|
*Calling write_dump before a full system init.*
|
|
The write_dump command is used before the system has been fully
|
|
initialized as part of a 'run' or 'minimize' command. Not all dump
|
|
styles and features are fully supported at this point and thus the
|
|
command may fail or produce incomplete or incorrect output. Insert
|
|
a "run 0" command, if a full system init is required.
|
|
|
|
*Cannot count rigid body degrees-of-freedom before bodies are fully initialized*
|
|
This means the temperature associated with the rigid bodies may be
|
|
incorrect on this timestep.
|
|
|
|
*Cannot count rigid body degrees-of-freedom before bodies are initialized*
|
|
This means the temperature associated with the rigid bodies may be
|
|
incorrect on this timestep.
|
|
|
|
*Cannot include log terms without 1/r terms; setting flagHI to 1*
|
|
Self-explanatory.
|
|
|
|
*Cannot include log terms without 1/r terms; setting flagHI to 1.*
|
|
Self-explanatory.
|
|
|
|
*Charges are set, but coulombic solver is not used*
|
|
Self-explanatory.
|
|
|
|
*Charges did not converge at step %ld: %lg*
|
|
Self-explanatory.
|
|
|
|
*Communication cutoff is too small for SNAP micro load balancing, increased to %lf*
|
|
Self-explanatory.
|
|
|
|
*Compute cna/atom cutoff may be too large to find ghost atom neighbors*
|
|
The neighbor cutoff used may not encompass enough ghost atoms
|
|
to perform this operation correctly.
|
|
|
|
*Computing temperature of portions of rigid bodies*
|
|
The group defined by the temperature compute does not encompass all
|
|
the atoms in one or more rigid bodies, so the change in
|
|
degrees-of-freedom for the atoms in those partial rigid bodies will
|
|
not be accounted for.
|
|
|
|
*Create_bonds max distance > minimum neighbor cutoff*
|
|
This means atom pairs for some atom types may not be in the neighbor
|
|
list and thus no bond can be created between them.
|
|
|
|
*Delete_atoms cutoff > minimum neighbor cutoff*
|
|
This means atom pairs for some atom types may not be in the neighbor
|
|
list and thus an atom in that pair cannot be deleted.
|
|
|
|
*Dihedral atoms missing at step %ld*
|
|
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.
|
|
|
|
*Dihedral problem*
|
|
Conformation of the 4 listed dihedral atoms is extreme; you may want
|
|
to check your simulation geometry.
|
|
|
|
*Dihedral problem: %d %ld %d %d %d %d*
|
|
Conformation of the 4 listed dihedral atoms is extreme; you may want
|
|
to check your simulation geometry.
|
|
|
|
*Dihedral style in data file differs from currently defined dihedral style*
|
|
Self-explanatory.
|
|
|
|
*Dump dcd/xtc timestamp may be wrong with fix dt/reset*
|
|
If the fix changes the timestep, the dump dcd file will not
|
|
reflect the change.
|
|
|
|
*Energy tally does not account for 'zero yes'*
|
|
The energy removed by using the 'zero yes' flag is not accounted
|
|
for in the energy tally and thus energy conservation cannot be
|
|
monitored in this case.
|
|
|
|
*Estimated error in splitting of dispersion coeffs is %g*
|
|
Error is greater than 0.0001 percent.
|
|
|
|
*Ewald/disp Newton solver failed, using old method to estimate g_ewald*
|
|
Self-explanatory. Choosing a different cutoff value may help.
|
|
|
|
*FENE bond too long*
|
|
A FENE bond has stretched dangerously far. It's interaction strength
|
|
will be truncated to attempt to prevent the bond from blowing up.
|
|
|
|
*FENE bond too long: %ld %d %d %g*
|
|
A FENE bond has stretched dangerously far. It's interaction strength
|
|
will be truncated to attempt to prevent the bond from blowing up.
|
|
|
|
*FENE bond too long: %ld %g*
|
|
A FENE bond has stretched dangerously far. It's interaction strength
|
|
will be truncated to attempt to prevent the bond from blowing up.
|
|
|
|
*Fix SRD walls overlap but fix srd overlap not set*
|
|
You likely want to set this in your input script.
|
|
|
|
*Fix bond/swap will ignore defined angles*
|
|
See the doc page for fix bond/swap for more info on this
|
|
restriction.
|
|
|
|
*Fix deposit near setting < possible overlap separation %g*
|
|
This test is performed for finite size particles with a diameter, not
|
|
for point particles. The near setting is smaller than the particle
|
|
diameter which can lead to overlaps.
|
|
|
|
*Fix evaporate may delete atom with non-zero molecule ID*
|
|
This is probably an error, since you should not delete only one atom
|
|
of a molecule.
|
|
|
|
*Fix gcmc using full_energy option*
|
|
Fix gcmc has automatically turned on the full_energy option since it
|
|
is required for systems like the one specified by the user. User input
|
|
included one or more of the following: kspace, triclinic, a hybrid
|
|
pair style, an eam pair style, or no "single" function for the pair
|
|
style.
|
|
|
|
*Fix property/atom mol or charge w/out ghost communication*
|
|
A model typically needs these properties defined for ghost atoms.
|
|
|
|
*Fix qeq CG convergence failed (%g) after %d iterations at %ld step*
|
|
Self-explanatory.
|
|
|
|
*Fix qeq has non-zero lower Taper radius cutoff*
|
|
Absolute value must be <= 0.01.
|
|
|
|
*Fix qeq has very low Taper radius cutoff*
|
|
Value should typically be >= 5.0.
|
|
|
|
*Fix qeq/dynamic tolerance may be too small for damped dynamics*
|
|
Self-explanatory.
|
|
|
|
*Fix qeq/fire tolerance may be too small for damped fires*
|
|
Self-explanatory.
|
|
|
|
*Fix rattle should come after all other integration fixes*
|
|
This fix is designed to work after all other integration fixes change
|
|
atom positions. Thus it should be the last integration fix specified.
|
|
If not, it will not satisfy the desired constraints as well as it
|
|
otherwise would.
|
|
|
|
*Fix recenter should come after all other integration fixes*
|
|
Other fixes may change the position of the center-of-mass, so
|
|
fix recenter should come last.
|
|
|
|
*Fix srd SRD moves may trigger frequent reneighboring*
|
|
This is because the SRD particles may move long distances.
|
|
|
|
*Fix srd grid size > 1/4 of big particle diameter*
|
|
This may cause accuracy problems.
|
|
|
|
*Fix srd particle moved outside valid domain*
|
|
This may indicate a problem with your simulation parameters.
|
|
|
|
*Fix srd particles may move > big particle diameter*
|
|
This may cause accuracy problems.
|
|
|
|
*Fix srd viscosity < 0.0 due to low SRD density*
|
|
This may cause accuracy problems.
|
|
|
|
*Fix thermal/conductivity comes before fix ave/spatial*
|
|
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.
|
|
|
|
*Fix viscosity comes before fix ave/spatial*
|
|
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.
|
|
|
|
*Fixes cannot send data in Kokkos communication, switching to classic communication*
|
|
This is current restriction with Kokkos.
|
|
|
|
*For better accuracy use 'pair_modify table 0'*
|
|
The user-specified force accuracy cannot be achieved unless the table
|
|
feature is disabled by using 'pair_modify table 0'.
|
|
|
|
*Geometric mixing assumed for 1/r^6 coefficients*
|
|
Self-explanatory.
|
|
|
|
*Group for fix_modify temp != fix group*
|
|
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.
|
|
|
|
*H matrix size has been exceeded: m_fill=%d H.m=%d\n*
|
|
This is the size of the matrix.
|
|
|
|
*Ignoring unknown or incorrect info command flag*
|
|
Self-explanatory. An unknown argument was given to the info command.
|
|
Compare your input with the documentation.
|
|
|
|
*Improper atoms missing at step %ld*
|
|
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.
|
|
|
|
*Improper problem: %d %ld %d %d %d %d*
|
|
Conformation of the 4 listed improper atoms is extreme; you may want
|
|
to check your simulation geometry.
|
|
|
|
*Improper style in data file differs from currently defined improper style*
|
|
Self-explanatory.
|
|
|
|
*Inconsistent image flags*
|
|
The image flags for a pair on bonded atoms appear to be inconsistent.
|
|
Inconsistent means that when the coordinates of the two atoms are
|
|
unwrapped using the image flags, the two atoms are far apart.
|
|
Specifically they are further apart than half a periodic box length.
|
|
Or they are more than a box length apart in a non-periodic dimension.
|
|
This is usually due to the initial data file not having correct image
|
|
flags for the 2 atoms in a bond that straddles a periodic boundary.
|
|
They should be different by 1 in that case. This is a warning because
|
|
inconsistent image flags will not cause problems for dynamics or most
|
|
LAMMPS simulations. However they can cause problems when such atoms
|
|
are used with the fix rigid or replicate commands. Note that if you
|
|
have an infinite periodic crystal with bonds then it is impossible to
|
|
have fully consistent image flags, since some bonds will cross
|
|
periodic boundaries and connect two atoms with the same image
|
|
flag.
|
|
|
|
*KIM Model does not provide `energy'; Potential energy will be zero*
|
|
Self-explanatory.
|
|
|
|
*KIM Model does not provide `forces'; Forces will be zero*
|
|
Self-explanatory.
|
|
|
|
*KIM Model does not provide `particleEnergy'; energy per atom will be zero*
|
|
Self-explanatory.
|
|
|
|
*KIM Model does not provide `particleVirial'; virial per atom will be zero*
|
|
Self-explanatory.
|
|
|
|
*Kspace_modify slab param < 2.0 may cause unphysical behavior*
|
|
The kspace_modify slab parameter should be larger to insure periodic
|
|
grids padded with empty space do not overlap.
|
|
|
|
*Less insertions than requested*
|
|
The fix pour command was unsuccessful at finding open space
|
|
for as many particles as it tried to insert.
|
|
|
|
*Library error in lammps_gather_atoms*
|
|
This library function cannot be used if atom IDs are not defined
|
|
or are not consecutively numbered.
|
|
|
|
*Library error in lammps_scatter_atoms*
|
|
This library function cannot be used if atom IDs are not defined or
|
|
are not consecutively numbered, or if no atom map is defined. See the
|
|
atom_modify command for details about atom maps.
|
|
|
|
*Lost atoms via change_box: original %ld current %ld*
|
|
The command options you have used caused atoms to be lost.
|
|
|
|
*Lost atoms via displace_atoms: original %ld current %ld*
|
|
The command options you have used caused atoms to be lost.
|
|
|
|
*Lost atoms: original %ld current %ld*
|
|
Lost atoms are checked for each time thermo output is done. See the
|
|
thermo_modify lost command for options. Lost atoms usually indicate
|
|
bad dynamics, e.g. atoms have been blown far out of the simulation
|
|
box, or moved futher than one processor's sub-domain away before
|
|
reneighboring.
|
|
|
|
*MSM mesh too small, increasing to 2 points in each direction*
|
|
Self-explanatory.
|
|
|
|
*Mismatch between velocity and compute groups*
|
|
The temperature computation used by the velocity command will not be
|
|
on the same group of atoms that velocities are being set for.
|
|
|
|
*Mixing forced for lj coefficients*
|
|
Self-explanatory.
|
|
|
|
*Molecule attributes do not match system attributes*
|
|
An attribute is specified (e.g. diameter, charge) that is
|
|
not defined for the specified atom style.
|
|
|
|
*Molecule has bond topology but no special bond settings*
|
|
This means the bonded atoms will not be excluded in pair-wise
|
|
interactions.
|
|
|
|
*Molecule template for create_atoms has multiple molecules*
|
|
The create_atoms command will only create molecules of a single type,
|
|
i.e. the first molecule in the template.
|
|
|
|
*Molecule template for fix gcmc has multiple molecules*
|
|
The fix gcmc command will only create molecules of a single type,
|
|
i.e. the first molecule in the template.
|
|
|
|
*Molecule template for fix shake has multiple molecules*
|
|
The fix shake command will only recoginze molecules of a single
|
|
type, i.e. the first molecule in the template.
|
|
|
|
*More than one compute centro/atom*
|
|
It is not efficient to use compute centro/atom more than once.
|
|
|
|
*More than one compute cluster/atom*
|
|
It is not efficient to use compute cluster/atom more than once.
|
|
|
|
*More than one compute cna/atom defined*
|
|
It is not efficient to use compute cna/atom more than once.
|
|
|
|
*More than one compute contact/atom*
|
|
It is not efficient to use compute contact/atom more than once.
|
|
|
|
*More than one compute coord/atom*
|
|
It is not efficient to use compute coord/atom more than once.
|
|
|
|
*More than one compute damage/atom*
|
|
It is not efficient to use compute ke/atom more than once.
|
|
|
|
*More than one compute dilatation/atom*
|
|
Self-explanatory.
|
|
|
|
*More than one compute erotate/sphere/atom*
|
|
It is not efficient to use compute erorate/sphere/atom more than once.
|
|
|
|
*More than one compute hexorder/atom*
|
|
It is not efficient to use compute hexorder/atom more than once.
|
|
|
|
*More than one compute ke/atom*
|
|
It is not efficient to use compute ke/atom more than once.
|
|
|
|
*More than one compute orientorder/atom*
|
|
It is not efficient to use compute orientorder/atom more than once.
|
|
|
|
*More than one compute plasticity/atom*
|
|
Self-explanatory.
|
|
|
|
*More than one compute sna/atom*
|
|
Self-explanatory.
|
|
|
|
*More than one compute snad/atom*
|
|
Self-explanatory.
|
|
|
|
*More than one compute snav/atom*
|
|
Self-explanatory.
|
|
|
|
*More than one fix poems*
|
|
It is not efficient to use fix poems more than once.
|
|
|
|
*More than one fix rigid*
|
|
It is not efficient to use fix rigid more than once.
|
|
|
|
*Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies*
|
|
This is because excluding specific pair interactions also excludes
|
|
them from long-range interactions which may not be the desired effect.
|
|
The special_bonds command handles this consistently by insuring
|
|
excluded (or weighted) 1-2, 1-3, 1-4 interactions are treated
|
|
consistently by both the short-range pair style and the long-range
|
|
solver. This is not done for exclusions of charged atom pairs via the
|
|
neigh_modify exclude command.
|
|
|
|
*New thermo_style command, previous thermo_modify settings will be lost*
|
|
If a thermo_style command is used after a thermo_modify command, the
|
|
settings changed by the thermo_modify command will be reset to their
|
|
default values. This is because the thermo_modify commmand acts on
|
|
the currently defined thermo style, and a thermo_style command creates
|
|
a new style.
|
|
|
|
*No Kspace calculation with verlet/split*
|
|
The 2nd partition performs a kspace calculation so the kspace_style
|
|
command must be used.
|
|
|
|
*No automatic unit conversion to XTC file format conventions possible for units lj*
|
|
This means no scaling will be performed.
|
|
|
|
*No fixes defined, atoms won't move*
|
|
If you are not using a fix like nve, nvt, npt then atom velocities and
|
|
coordinates will not be updated during timestepping.
|
|
|
|
*No joints between rigid bodies, use fix rigid instead*
|
|
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.
|
|
|
|
*Not using real units with pair reax*
|
|
This is most likely an error, unless you have created your own ReaxFF
|
|
parameter file in a different set of units.
|
|
|
|
*Number of MSM mesh points changed to be a multiple of 2*
|
|
MSM requires that the number of grid points in each direction be a multiple
|
|
of two and the number of grid points in one or more directions have been
|
|
adjusted to meet this requirement.
|
|
|
|
*OMP_NUM_THREADS environment is not set.*
|
|
This environment variable must be set appropriately to use the
|
|
USER-OMP package.
|
|
|
|
*One or more atoms are time integrated more than once*
|
|
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.
|
|
|
|
*One or more chunks do not contain all atoms in molecule*
|
|
This may not be what you intended.
|
|
|
|
*One or more dynamic groups may not be updated at correct point in timestep*
|
|
If there are other fixes that act immediately after the intitial stage
|
|
of time integration within a timestep (i.e. after atoms move), then
|
|
the command that sets up the dynamic group should appear after those
|
|
fixes. This will insure that dynamic group assignements are made
|
|
after all atoms have moved.
|
|
|
|
*One or more respa levels compute no forces*
|
|
This is computationally inefficient.
|
|
|
|
*Pair COMB charge %.10f with force %.10f hit max barrier*
|
|
Something is possibly wrong with your model.
|
|
|
|
*Pair COMB charge %.10f with force %.10f hit min barrier*
|
|
Something is possibly wrong with your model.
|
|
|
|
*Pair brownian needs newton pair on for momentum conservation*
|
|
Self-explanatory.
|
|
|
|
*Pair dpd needs newton pair on for momentum conservation*
|
|
Self-explanatory.
|
|
|
|
*Pair dsmc: num_of_collisions > number_of_A*
|
|
Collision model in DSMC is breaking down.
|
|
|
|
*Pair dsmc: num_of_collisions > number_of_B*
|
|
Collision model in DSMC is breaking down.
|
|
|
|
*Pair style in data file differs from currently defined pair style*
|
|
Self-explanatory.
|
|
|
|
*Particle deposition was unsuccessful*
|
|
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.
|
|
|
|
*Proc sub-domain size < neighbor skin, could lead to lost atoms*
|
|
The decomposition of the physical domain (likely due to load
|
|
balancing) has led to a processor's sub-domain being smaller than the
|
|
neighbor skin in one or more dimensions. Since reneighboring is
|
|
triggered by atoms moving the skin distance, this may lead to lost
|
|
atoms, if an atom moves all the way across a neighboring processor's
|
|
sub-domain before reneighboring is triggered.
|
|
|
|
*Reducing PPPM order b/c stencil extends beyond nearest neighbor processor*
|
|
This may lead to a larger grid than desired. See the kspace_modify overlap
|
|
command to prevent changing of the PPPM order.
|
|
|
|
*Reducing PPPMDisp Coulomb order b/c stencil extends beyond neighbor processor*
|
|
This may lead to a larger grid than desired. See the kspace_modify overlap
|
|
command to prevent changing of the PPPM order.
|
|
|
|
*Reducing PPPMDisp dispersion order b/c stencil extends beyond neighbor processor*
|
|
This may lead to a larger grid than desired. See the kspace_modify overlap
|
|
command to prevent changing of the PPPM order.
|
|
|
|
*Replacing a fix, but new group != old group*
|
|
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.
|
|
|
|
*Replicating in a non-periodic dimension*
|
|
The parameters for a replicate command will cause a non-periodic
|
|
dimension to be replicated; this may cause unwanted behavior.
|
|
|
|
*Resetting reneighboring criteria during PRD*
|
|
A PRD simulation requires that neigh_modify settings be delay = 0,
|
|
every = 1, check = yes. Since these settings were not in place,
|
|
LAMMPS changed them and will restore them to their original values
|
|
after the PRD simulation.
|
|
|
|
*Resetting reneighboring criteria during TAD*
|
|
A TAD simulation requires that neigh_modify settings be delay = 0,
|
|
every = 1, check = yes. Since these settings were not in place,
|
|
LAMMPS changed them and will restore them to their original values
|
|
after the PRD simulation.
|
|
|
|
*Resetting reneighboring criteria during minimization*
|
|
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.
|
|
|
|
*Restart file used different # of processors*
|
|
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.
|
|
|
|
*Restart file used different 3d processor grid*
|
|
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.
|
|
|
|
*Restart file used different boundary settings, using restart file values*
|
|
Your input script cannot change these restart file settings.
|
|
|
|
*Restart file used different newton bond setting, using restart file value*
|
|
The restart file value will override the setting in the input script.
|
|
|
|
*Restart file used different newton pair setting, using input script value*
|
|
The input script value will override the setting in the restart file.
|
|
|
|
*Restrain problem: %d %ld %d %d %d %d*
|
|
Conformation of the 4 listed dihedral atoms is extreme; you may want
|
|
to check your simulation geometry.
|
|
|
|
*Running PRD with only one replica*
|
|
This is allowed, but you will get no parallel speed-up.
|
|
|
|
*SRD bin shifting turned on due to small lamda*
|
|
This is done to try to preserve accuracy.
|
|
|
|
*SRD bin size for fix srd differs from user request*
|
|
Fix SRD had to adjust the bin size to fit the simulation box. See the
|
|
cubic keyword if you want this message to be an error vs warning.
|
|
|
|
*SRD bins for fix srd are not cubic enough*
|
|
The bin shape is not within tolerance of cubic. See the cubic
|
|
keyword if you want this message to be an error vs warning.
|
|
|
|
*SRD particle %d started inside big particle %d on step %ld bounce %d*
|
|
See the inside keyword if you want this message to be an error vs
|
|
warning.
|
|
|
|
*SRD particle %d started inside wall %d on step %ld bounce %d*
|
|
See the inside keyword if you want this message to be an error vs
|
|
warning.
|
|
|
|
*Shake determinant < 0.0*
|
|
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.
|
|
|
|
*Shell command '%s' failed with error '%s'*
|
|
Self-explanatory.
|
|
|
|
*Shell command returned with non-zero status*
|
|
This may indicate the shell command did not operate as expected.
|
|
|
|
*Should not allow rigid bodies to bounce off relecting walls*
|
|
LAMMPS allows this, but their dynamics are not computed correctly.
|
|
|
|
*Should not use fix nve/limit with fix shake or fix rattle*
|
|
This will lead to invalid constraint forces in the SHAKE/RATTLE
|
|
computation.
|
|
|
|
*Simulations might be very slow because of large number of structure factors*
|
|
Self-explanatory.
|
|
|
|
*Slab correction not needed for MSM*
|
|
Slab correction is intended to be used with Ewald or PPPM and is not needed by MSM.
|
|
|
|
*System is not charge neutral, net charge = %g*
|
|
The total charge on all atoms on the system is not 0.0.
|
|
For some KSpace solvers this is only a warning.
|
|
|
|
*Table inner cutoff >= outer cutoff*
|
|
You specified an inner cutoff for a Coulombic table that is longer
|
|
than the global cutoff. Probably not what you wanted.
|
|
|
|
*Temperature for MSST is not for group all*
|
|
User-assigned temperature to MSST fix does not compute temperature for
|
|
all atoms. Since MSST computes a global pressure, the kinetic energy
|
|
contribution from the temperature is assumed to also be for all atoms.
|
|
Thus the pressure used by MSST could be inaccurate.
|
|
|
|
*Temperature for NPT is not for group all*
|
|
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.
|
|
|
|
*Temperature for fix modify is not for group all*
|
|
The temperature compute is being used with a pressure calculation
|
|
which does operate on group all, so this may be inconsistent.
|
|
|
|
*Temperature for thermo pressure is not for group all*
|
|
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.
|
|
|
|
*The fix ave/spatial command has been replaced by the more flexible fix ave/chunk and compute chunk/atom commands -- fix ave/spatial will be removed in the summer of 2015*
|
|
Self-explanatory.
|
|
|
|
*The minimizer does not re-orient dipoles when using fix efield*
|
|
This means that only the atom coordinates will be minimized,
|
|
not the orientation of the dipoles.
|
|
|
|
*Too many common neighbors in CNA %d times*
|
|
More than the maximum # of neighbors was found multiple times. This
|
|
was unexpected.
|
|
|
|
*Too many inner timesteps in fix ttm*
|
|
Self-explanatory.
|
|
|
|
*Too many neighbors in CNA for %d atoms*
|
|
More than the maximum # of neighbors was found multiple times. This
|
|
was unexpected.
|
|
|
|
*Triclinic box skew is large*
|
|
The displacement in a skewed direction is normally required to 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. You have relaxed the
|
|
constraint using the box tilt command, but the warning means that a
|
|
LAMMPS simulation may be inefficient as a result.
|
|
|
|
*Use special bonds = 0,1,1 with bond style fene*
|
|
Most FENE models need this setting for the special_bonds command.
|
|
|
|
*Use special bonds = 0,1,1 with bond style fene/expand*
|
|
Most FENE models need this setting for the special_bonds command.
|
|
|
|
*Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions*
|
|
This is likely not what you want to do. The exclusion settings will
|
|
eliminate neighbors in the neighbor list, which the manybody potential
|
|
needs to calculated its terms correctly.
|
|
|
|
*Using compute temp/deform with inconsistent fix deform remap option*
|
|
Fix nvt/sllod assumes deforming atoms have a velocity profile provided
|
|
by "remap v" or "remap none" as a fix deform option.
|
|
|
|
*Using compute temp/deform with no fix deform defined*
|
|
This is probably an error, since it makes little sense to use
|
|
compute temp/deform in this case.
|
|
|
|
*Using fix srd with box deformation but no SRD thermostat*
|
|
The deformation will heat the SRD particles so this can
|
|
be dangerous.
|
|
|
|
*Using kspace solver on system with no charge*
|
|
Self-explanatory.
|
|
|
|
*Using largest cut-off for lj/long/dipole/long long long*
|
|
Self-explanatory.
|
|
|
|
*Using largest cutoff for buck/long/coul/long*
|
|
Self-exlanatory.
|
|
|
|
*Using largest cutoff for lj/long/coul/long*
|
|
Self-explanatory.
|
|
|
|
*Using largest cutoff for pair_style lj/long/tip4p/long*
|
|
Self-explanatory.
|
|
|
|
*Using package gpu without any pair style defined*
|
|
Self-explanatory.
|
|
|
|
*Using pair potential shift with pair_modify compute no*
|
|
The shift effects will thus not be computed.
|
|
|
|
*Using pair tail corrections with nonperiodic system*
|
|
This is probably a bogus thing to do, since tail corrections are
|
|
computed by integrating the density of a periodic system out to
|
|
infinity.
|
|
|
|
*Using pair tail corrections with pair_modify compute no*
|
|
The tail corrections will thus not be computed.
|
|
|
|
*pair style reax is now deprecated and will soon be retired. Users should switch to pair_style reax/c*
|
|
Self-explanatory.
|
|
|
|
|
|
|
|
|
|
.. _lws: http://lammps.sandia.gov
|
|
.. _ld: Manual.html
|
|
.. _lc: Section_commands.html#comm
|