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5944 lines
169 KiB
HTML
<HTML>
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<CENTER><A HREF = "Section_modify.html">Previous Section</A> - <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> -
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<A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> - <A HREF = "Section_history.html">Next
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Section</A>
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</CENTER>
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<HR>
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<H3>9. Errors
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</H3>
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<P>This section describes the various kinds of errors you can encounter
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when using LAMMPS.
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</P>
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9.1 <A HREF = "#9_1">Common problems</A><BR>
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9.2 <A HREF = "#9_2">Reporting bugs</A><BR>
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9.3 <A HREF = "#9_3">Error & warning messages</A> <BR>
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<HR>
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<A NAME = "9_1"></A><H4>9.1 Common problems
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</H4>
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<P>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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</P>
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<P>If the <A HREF = "velocity.html">velocity</A> 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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<I>loop</I> option in the <A HREF = "velocity.html">velocity</A> command for details and
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options that avoid this issue.
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</P>
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<P>Similarly, the <A HREF = "create_atoms.html">create_atoms</A> 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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</P>
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<P>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 <A HREF = "fix_langevin.html">fix
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langevin</A> command for thermostatting.
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</P>
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<P>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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</P>
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<P>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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<A HREF = "http://lammps.sandia.gov/authors.html">developers</A>.
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</P>
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<P>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 <A HREF = "echo.html">echo command</A>
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to see it on the screen. For a given command, LAMMPS expects certain
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arguments in a specified order. If you mess this up, LAMMPS will
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often flag the error, but it may read a bogus argument and assign a
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value that is valid, but not what you wanted. E.g. trying to read the
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string "abc" as an integer value and assigning the associated variable
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a value of 0.
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</P>
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<P>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 <A HREF = "#9_2">this section</A>) or one of the following
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cases:
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</P>
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<P>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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</P>
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<P>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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<A HREF = "thermo.html">thermo</A> 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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</P>
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<P>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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</P>
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<HR>
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<A NAME = "9_2"></A><H4>9.2 Reporting bugs
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</H4>
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<P>If you are confident that you have found a bug in LAMMPS, follow these
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steps.
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</P>
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<P>Check the <A HREF = "http://lammps.sandia.gov/bug.html">New features and bug
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fixes</A> section of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW
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site</A> to see if the bug has already been reported or fixed or the
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<A HREF = "http://lammps.sandia.gov/unbug.html">Unfixed bug</A> to see if a fix is
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pending.
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</P>
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<P>Check the <A HREF = "http://lammps.sandia.gov/mail.html">mailing list</A>
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to see if it has been discussed before.
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</P>
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<P>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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</P>
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<P>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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</P>
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<P>As a last resort, you can send an email directly to the
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<A HREF = "http://lammps.sandia.gov/authors.html">developers</A>.
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</P>
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<HR>
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<H4><A NAME = "9_3"></A>9.3 Error & warning messages
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</H4>
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<P>These are two alphabetic lists of the <A HREF = "#error">ERROR</A> and
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<A HREF = "#warn">WARNING</A> messages LAMMPS prints out and the reason why. If the
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explanation here is not sufficient, the documentation for the
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offending command may help. Grepping the source files for the text of
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the error message and staring at the source code and comments is also
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not a bad idea! Note that sometimes the same message can be printed
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from multiple places in the code.
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</P>
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<P>Also note that error messages from <A HREF = "Section_start.html#2_3">user-contributed
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packages</A> are not listed here. Is such an
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error occurs and is not self-explanatory, you'll need to look in the
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source code or contact the author of the package.
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</P>
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<H4><A NAME = "error"></A>Errors:
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</H4>
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<DL>
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<DT><I>1-3 bond count is inconsistent</I>
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<DD>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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<DT><I>1-4 bond count is inconsistent</I>
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<DD>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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<DT><I>All angle coeffs are not set</I>
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<DD>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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<DT><I>All bond coeffs are not set</I>
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<DD>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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<DT><I>All dihedral coeffs are not set</I>
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<DD>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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<DT><I>All dipole moments are not set</I>
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<DD>For atom styles that define dipole moments for each atom type, all
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moments must be set in the data file or by the dipole command before
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running a simulation.
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<DT><I>All improper coeffs are not set</I>
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<DD>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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<DT><I>All masses are not set</I>
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<DD>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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<DT><I>All pair coeffs are not set</I>
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<DD>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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<DT><I>All shapes are not set</I>
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<DD>All atom types must have a shape setting, even if the particles
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are spherical.
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<DT><I>All universe/uloop variables must have same # of values</I>
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<DD>Self-explanatory.
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<DT><I>All variables in next command must be same style</I>
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<DD>Self-explanatory.
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<DT><I>Angle atom missing in delete_bonds</I>
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<DD>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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<DT><I>Angle atom missing in set command</I>
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<DD>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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<DT><I>Angle atoms %d %d %d missing on proc %d at step %d</I>
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<DD>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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<DT><I>Angle coeff for hybrid has invalid style</I>
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<DD>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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<DT><I>Angle coeffs are not set</I>
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<DD>No angle coefficients have been assigned in the data file or via the
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angle_coeff command.
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<DT><I>Angle potential must be defined for SHAKE</I>
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<DD>When shaking angles, an angle_style potential must be used.
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<DT><I>Angle style hybrid cannot have hybrid as an argument</I>
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<DD>Self-explanatory.
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<DT><I>Angle style hybrid cannot have none as an argument</I>
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<DD>Self-explanatory.
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<DT><I>Angle style hybrid cannot use same pair style twice</I>
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<DD>Self-explanatory.
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<DT><I>Angle table must range from 0 to 180 degrees</I>
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<DD>Self-explanatory.
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<DT><I>Angle table parameters did not set N</I>
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<DD>List of angle table parameters must include N setting.
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<DT><I>Angle_coeff command before angle_style is defined</I>
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<DD>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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<DT><I>Angle_coeff command before simulation box is defined</I>
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<DD>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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<DT><I>Angle_coeff command when no angles allowed</I>
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<DD>The chosen atom style does not allow for angles to be defined.
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<DT><I>Angle_style command when no angles allowed</I>
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<DD>The chosen atom style does not allow for angles to be defined.
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<DT><I>Angles assigned incorrectly</I>
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<DD>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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<DT><I>Angles defined but no angle types</I>
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<DD>The data file header lists angles but no angle types.
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<DT><I>Another input script is already being processed</I>
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<DD>Cannot attempt to open a 2nd input script, when the original file is
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still being processed.
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<DT><I>Arccos of invalid value in variable formula</I>
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<DD>Argument of arccos() must be between -1 and 1.
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<DT><I>Arcsin of invalid value in variable formula</I>
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<DD>Argument of arcsin() must be between -1 and 1.
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<DT><I>At least 1 proc could not allocate a CUDA gpu or memory</I>
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<DD>You are not setup correctly to use a GPU from your CPU.
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<DT><I>At least one process could not allocate a CUDA-enabled gpu</I>
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<DD>Self-explanatory.
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<DT><I>Atom IDs must be consecutive for dump dcd</I>
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<DD>Self-explanatory.
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<DT><I>Atom IDs must be consecutive for dump xtc</I>
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<DD>Self-explanatory.
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<DT><I>Atom IDs must be consecutive for dump xyz all</I>
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<DD>This is a requirement since XYZ files do not list the atom IDs.
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When using group all, the output is sorted by ID so that
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the atoms will be in a consistent order for different snapshots.
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This sorting requires the IDs be consecutive.
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<DT><I>Atom IDs must be consecutive for dump xyz</I>
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<DD>Self-explanatory.
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<DT><I>Atom IDs must be consecutive for velocity create loop all</I>
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<DD>Self-explanatory.
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<DT><I>Atom count is inconsistent, cannot write restart file</I>
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<DD>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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<DT><I>Atom in too many rigid bodies - boost MAXBODY</I>
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<DD>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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<DT><I>Atom sort did not operate correctly</I>
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<DD>This is an internal LAMMPS error. Please report it to the
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developers.
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<DT><I>Atom sorting has bin size = 0.0</I>
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<DD>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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<DT><I>Atom style hybrid cannot have hybrid as an argument</I>
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<DD>Self-explanatory.
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<DT><I>Atom style hybrid cannot use same atom style twice</I>
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<DD>Self-explanatory.
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<DT><I>Atom vector in equal-style variable formula</I>
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<DD>Atom vectors generate one value per atom which is not allowed
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in an equal-style variable.
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<DT><I>Atom-style variable in equal-style variable formula</I>
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<DD>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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<DT><I>Atom_modify map command after simulation box is defined</I>
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<DD>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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<DT><I>Atom_modify sort and first options cannot be used together</I>
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<DD>Self-explanatory.
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<DT><I>Atom_style command after simulation box is defined</I>
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<DD>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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<DT><I>Attempt to pop empty stack in fix box/relax</I>
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<DD>Internal LAMMPS error. Please report it to the developers.
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<DT><I>Attempt to push beyond stack limit in fix box/relax</I>
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<DD>Internal LAMMPS error. Please report it to the developers.
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<DT><I>Attempting to rescale a 0.0 temperature</I>
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<DD>Cannot rescale a temperature that is already 0.0.
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<DT><I>Bad FENE bond</I>
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<DD>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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<DT><I>Bad grid of processors</I>
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<DD>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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<DT><I>Bad kspace_modify slab parameter</I>
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<DD>Kspace_modify value for the slab/volume keyword must be >= 2.0.
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<DT><I>Bad principal moments</I>
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<DD>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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<DT><I>Bias compute does not calculate a velocity bias</I>
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<DD>The specified compute must compute a bias for temperature.
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<DT><I>Bias compute does not calculate temperature</I>
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<DD>The specified compute must compute temperature.
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<DT><I>Bias compute group does not match compute group</I>
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<DD>The specified compute must operate on the same group as the parent
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compute.
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<DT><I>Bitmapped lookup tables require int/float be same size</I>
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<DD>Cannot use pair tables on this machine, because of word sizes. Use
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the pair_modify command with table 0 instead.
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<DT><I>Bitmapped table in file does not match requested table</I>
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<DD>Setting for bitmapped table in pair_coeff command must match table
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in file exactly.
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<DT><I>Bitmapped table is incorrect length in table file</I>
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<DD>Number of table entries is not a correct power of 2.
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<DT><I>Bond and angle potentials must be defined for TIP4P</I>
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<DD>Cannot use TIP4P pair potential unless bond and angle potentials
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are defined.
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<DT><I>Bond atom missing in delete_bonds</I>
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<DD>The delete_bonds command cannot find one or more atoms in a particular
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bond on a particular processor. The pairwise cutoff is too short or
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the atoms are too far apart to make a valid bond.
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<DT><I>Bond atom missing in set command</I>
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<DD>The set command cannot find one or more atoms in a particular bond on
|
|
a particular processor. The pairwise cutoff is too short or the atoms
|
|
are too far apart to make a valid bond.
|
|
|
|
<DT><I>Bond atoms %d %d missing on proc %d at step %d</I>
|
|
|
|
<DD>One or both of 2 atoms needed to compute a particular bond are
|
|
missing on this processor. Typically this is because the pairwise
|
|
cutoff is set too short or the bond has blown apart and an atom is
|
|
too far away.
|
|
|
|
<DT><I>Bond coeff for hybrid has invalid style</I>
|
|
|
|
<DD>Bond style hybrid uses another bond style as one of its coefficients.
|
|
The bond style used in the bond_coeff command or read from a restart
|
|
file is not recognized.
|
|
|
|
<DT><I>Bond coeffs are not set</I>
|
|
|
|
<DD>No bond coefficients have been assigned in the data file or via the
|
|
bond_coeff command.
|
|
|
|
<DT><I>Bond potential must be defined for SHAKE</I>
|
|
|
|
<DD>Cannot use fix shake unless bond potential is defined.
|
|
|
|
<DT><I>Bond style hybrid cannot have hybrid as an argument</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Bond style hybrid cannot have none as an argument</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Bond style hybrid cannot use same pair style twice</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Bond style quartic cannot be used with 3,4-body interactions</I>
|
|
|
|
<DD>No angle, dihedral, or improper styles can be defined when using
|
|
bond style quartic.
|
|
|
|
<DT><I>Bond style quartic requires special_bonds = 1,1,1</I>
|
|
|
|
<DD>This is a restriction of the current bond quartic implementation.
|
|
|
|
<DT><I>Bond table parameters did not set N</I>
|
|
|
|
<DD>List of bond table parameters must include N setting.
|
|
|
|
<DT><I>Bond table values are not increasing</I>
|
|
|
|
<DD>The values in the tabulated file must be monotonically increasing.
|
|
|
|
<DT><I>Bond_coeff command before bond_style is defined</I>
|
|
|
|
<DD>Coefficients cannot be set in the data file or via the bond_coeff
|
|
command until an bond_style has been assigned.
|
|
|
|
<DT><I>Bond_coeff command before simulation box is defined</I>
|
|
|
|
<DD>The bond_coeff command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
<DT><I>Bond_coeff command when no bonds allowed</I>
|
|
|
|
<DD>The chosen atom style does not allow for bonds to be defined.
|
|
|
|
<DT><I>Bond_style command when no bonds allowed</I>
|
|
|
|
<DD>The chosen atom style does not allow for bonds to be defined.
|
|
|
|
<DT><I>Bonds assigned incorrectly</I>
|
|
|
|
<DD>Bonds read in from the data file were not assigned correctly to atoms.
|
|
This means there is something invalid about the topology definitions.
|
|
|
|
<DT><I>Bonds defined but no bond types</I>
|
|
|
|
<DD>The data file header lists bonds but no bond types.
|
|
|
|
<DT><I>Both sides of boundary must be periodic</I>
|
|
|
|
<DD>Cannot specify a boundary as periodic only on the lo or hi side. Must
|
|
be periodic on both sides.
|
|
|
|
<DT><I>Boundary command after simulation box is defined</I>
|
|
|
|
<DD>The boundary command cannot be used after a read_data, read_restart,
|
|
or create_box command.
|
|
|
|
<DT><I>Box bounds are invalid</I>
|
|
|
|
<DD>The box boundaries specified in the read_data file are invalid. The
|
|
lo value must be less than the hi value for all 3 dimensions.
|
|
|
|
<DT><I>Can not specify Pxy/Pxz/Pyz in fix box/relax with non-triclinic box</I>
|
|
|
|
<DD>Only triclinic boxes can be used with off-diagonal pressure components.
|
|
See the region prism command for details.
|
|
|
|
<DT><I>Can not specify Pxy/Pxz/Pyz in fix nvt/npt/nph with non-triclinic box</I>
|
|
|
|
<DD>Only triclinic boxes can be used with off-diagonal pressure components.
|
|
See the region prism command for details.
|
|
|
|
<DT><I>Cannot (yet) use PPPM with triclinic box</I>
|
|
|
|
<DD>This feature is not yet supported.
|
|
|
|
<DT><I>Cannot change box to orthogonal when tilt is non-zero</I>
|
|
|
|
<DD>Self-explanatory
|
|
|
|
<DT><I>Cannot change box with certain fixes defined</I>
|
|
|
|
<DD>The change_box command cannot be used when fix ave/spatial or
|
|
fix/deform are defined .
|
|
|
|
<DT><I>Cannot change box with dumps defined</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot change dump_modify every for dump dcd</I>
|
|
|
|
<DD>The frequency of writing dump dcd snapshots cannot be changed.
|
|
|
|
<DT><I>Cannot change timestep with fix pour</I>
|
|
|
|
<DD>This fix pre-computes some values based on the timestep, so it cannot
|
|
be changed during a simulation run.
|
|
|
|
<DT><I>Cannot compute PPPM G</I>
|
|
|
|
<DD>LAMMPS failed to compute a valid approximation for the PPPM g_ewald
|
|
factor that partitions the computation between real space and k-space.
|
|
|
|
<DT><I>Cannot create an atom map unless atoms have IDs</I>
|
|
|
|
<DD>The simulation requires a mapping from global atom IDs to local atoms,
|
|
but the atoms that have been defined have no IDs.
|
|
|
|
<DT><I>Cannot create atoms with undefined lattice</I>
|
|
|
|
<DD>Must use the lattice command before using the create_atoms
|
|
command.
|
|
|
|
<DT><I>Cannot create_atoms after reading restart file with per-atom info</I>
|
|
|
|
<DD>The per-atom info was stored to be used when by a fix that you
|
|
may re-define. If you add atoms before re-defining the fix, then
|
|
there will not be a correct amount of per-atom info.
|
|
|
|
<DT><I>Cannot create_box after simulation box is defined</I>
|
|
|
|
<DD>The create_box command cannot be used after a read_data, read_restart,
|
|
or create_box command.
|
|
|
|
<DT><I>Cannot delete group all</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot delete group currently used by a compute</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot delete group currently used by a dump</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot delete group currently used by a fix</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot delete group currently used by atom_modify first</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot displace_box on a non-periodic boundary</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot evaporate atoms in atom_modify first group</I>
|
|
|
|
<DD>This is a restriction due to the way atoms are organized in
|
|
a list to enable the atom_modify first command.
|
|
|
|
<DT><I>Cannot find delete_bonds group ID</I>
|
|
|
|
<DD>Group ID used in the delete_bonds command does not exist.
|
|
|
|
<DT><I>Cannot have both pair_modify shift and tail set to yes</I>
|
|
|
|
<DD>These 2 options are contradictory.
|
|
|
|
<DT><I>Cannot open AIREBO potential file %s</I>
|
|
|
|
<DD>The specified AIREBO potential file cannot be opened. Check that the
|
|
path and name are correct.
|
|
|
|
<DT><I>Cannot open COMB potential file %s</I>
|
|
|
|
<DD>The specified COMB potential file cannot be opened. Check that the
|
|
path and name are correct.
|
|
|
|
<DT><I>Cannot open EAM potential file %s</I>
|
|
|
|
<DD>The specified EAM potential file cannot be opened. Check that the
|
|
path and name are correct.
|
|
|
|
<DT><I>Cannot open EIM potential file %s</I>
|
|
|
|
<DD>The specified EIM potential file cannot be opened. Check that the
|
|
path and name are correct.
|
|
|
|
<DT><I>Cannot open MEAM potential file %s</I>
|
|
|
|
<DD>The specified MEAM potential file cannot be opened. Check that the
|
|
path and name are correct.
|
|
|
|
<DT><I>Cannot open Stillinger-Weber potential file %s</I>
|
|
|
|
<DD>The specified SW potential file cannot be opened. Check that the path
|
|
and name are correct.
|
|
|
|
<DT><I>Cannot open Tersoff potential file %s</I>
|
|
|
|
<DD>The specified Tersoff potential file cannot be opened. Check that the
|
|
path and name are correct.
|
|
|
|
<DT><I>Cannot open dir to search for restart file</I>
|
|
|
|
<DD>Using a "*" in the name of the restart file will open the current
|
|
directory to search for matching file names.
|
|
|
|
<DT><I>Cannot open dump file</I>
|
|
|
|
<DD>The output file for the dump command cannot be opened. Check that the
|
|
path and name are correct.
|
|
|
|
<DT><I>Cannot open file %s</I>
|
|
|
|
<DD>The specified file cannot be opened. Check that the path and name are
|
|
correct.
|
|
|
|
<DT><I>Cannot open fix ave/correlate file %s</I>
|
|
|
|
<DD>The specified file cannot be opened. Check that the path and name are
|
|
correct.
|
|
|
|
<DT><I>Cannot open fix ave/histo file %s</I>
|
|
|
|
<DD>The specified file cannot be opened. Check that the path and name are
|
|
correct.
|
|
|
|
<DT><I>Cannot open fix ave/spatial file %s</I>
|
|
|
|
<DD>The specified file cannot be opened. Check that the path and name are
|
|
correct.
|
|
|
|
<DT><I>Cannot open fix ave/time file %s</I>
|
|
|
|
<DD>The specified file cannot be opened. Check that the path and name are
|
|
correct.
|
|
|
|
<DT><I>Cannot open fix poems file %s</I>
|
|
|
|
<DD>The specified file cannot be opened. Check that the path and name are
|
|
correct.
|
|
|
|
<DT><I>Cannot open fix print file %s</I>
|
|
|
|
<DD>The output file generated by the fix print command cannot be opened
|
|
|
|
<DT><I>Cannot open fix qeq/comb file %s</I>
|
|
|
|
<DD>The output file for the fix qeq/combs command cannot be opened.
|
|
Check that the path and name are correct.
|
|
|
|
<DT><I>Cannot open fix reax/bonds file %s</I>
|
|
|
|
<DD>The output file for the fix reax/bonds command cannot be opened.
|
|
Check that the path and name are correct.
|
|
|
|
<DT><I>Cannot open fix tmd file %s</I>
|
|
|
|
<DD>The output file for the fix tmd command cannot be opened. Check that
|
|
the path and name are correct.
|
|
|
|
<DT><I>Cannot open fix ttm file %s</I>
|
|
|
|
<DD>The output file for the fix ttm command cannot be opened. Check that
|
|
the path and name are correct.
|
|
|
|
<DT><I>Cannot open gzipped file</I>
|
|
|
|
<DD>LAMMPS is attempting to open a gzipped version of the specified file
|
|
but was unsuccessful. Check that the path and name are correct.
|
|
|
|
<DT><I>Cannot open input script %s</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot open log.lammps</I>
|
|
|
|
<DD>The default LAMMPS log file cannot be opened. Check that the
|
|
directory you are running in allows for files to be created.
|
|
|
|
<DT><I>Cannot open logfile %s</I>
|
|
|
|
<DD>The LAMMPS log file specified in the input script cannot be opened.
|
|
Check that the path and name are correct.
|
|
|
|
<DT><I>Cannot open logfile</I>
|
|
|
|
<DD>The LAMMPS log file named in a command-line argument cannot be opened.
|
|
Check that the path and name are correct.
|
|
|
|
<DT><I>Cannot open pair_write file</I>
|
|
|
|
<DD>The specified output file for pair energies and forces cannot be
|
|
opened. Check that the path and name are correct.
|
|
|
|
<DT><I>Cannot open restart file %s</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot open screen file</I>
|
|
|
|
<DD>The screen file specified as a command-line argument cannot be
|
|
opened. Check that the directory you are running in allows for files
|
|
to be created.
|
|
|
|
<DT><I>Cannot open universe log file</I>
|
|
|
|
<DD>For a multi-partition run, the master log file cannot be opened.
|
|
Check that the directory you are running in allows for files to be
|
|
created.
|
|
|
|
<DT><I>Cannot open universe screen file</I>
|
|
|
|
<DD>For a multi-partition run, the master screen file cannot be opened.
|
|
Check that the directory you are running in allows for files to be
|
|
created.
|
|
|
|
<DT><I>Cannot read_data after simulation box is defined</I>
|
|
|
|
<DD>The read_data command cannot be used after a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
<DT><I>Cannot read_restart after simulation box is defined</I>
|
|
|
|
<DD>The read_restart command cannot be used after a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
<DT><I>Cannot redefine variable as a different style</I>
|
|
|
|
<DD>An equal-style variable can be re-defined but only if it was
|
|
originally an equal-style variable.
|
|
|
|
<DT><I>Cannot replicate 2d simulation in z dimension</I>
|
|
|
|
<DD>The replicate command cannot replicate a 2d simulation in the z
|
|
dimension.
|
|
|
|
<DT><I>Cannot replicate with fixes that store atom quantities</I>
|
|
|
|
<DD>Either fixes are defined that create and store atom-based vectors or a
|
|
restart file was read which included atom-based vectors for fixes.
|
|
The replicate command cannot duplicate that information for new atoms.
|
|
You should use the replicate command before fixes are applied to the
|
|
system.
|
|
|
|
<DT><I>Cannot reset timestep with a dynamic region defined</I>
|
|
|
|
<DD>Dynamic regions (see the region command) have a time dependence.
|
|
Thus you cannot change the timestep when one or more of these
|
|
are defined.
|
|
|
|
<DT><I>Cannot reset timestep with a time-dependent fix defined</I>
|
|
|
|
<DD>You cannot reset the timestep when a fix that keeps track of elapsed
|
|
time is in place.
|
|
|
|
<DT><I>Cannot reset timestep with dump file already written to</I>
|
|
|
|
<DD>Changing the timestep will confuse when a dump file is written. Use
|
|
the undump command, then restart the dump file.
|
|
|
|
<DT><I>Cannot reset timestep with restart file already written</I>
|
|
|
|
<DD>Changing the timestep will confuse when a restart file is written.
|
|
Use the "restart 0" command to turn off restarts, then start them
|
|
again.
|
|
|
|
<DT><I>Cannot restart fix rigid/nvt with different # of chains</I>
|
|
|
|
<DD>This is because the restart file contains per-chain info.
|
|
|
|
<DT><I>Cannot run 2d simulation with nonperiodic Z dimension</I>
|
|
|
|
<DD>Use the boundary command to make the z dimension periodic in order to
|
|
run a 2d simulation.
|
|
|
|
<DT><I>Cannot set both respa pair and inner/middle/outer</I>
|
|
|
|
<DD>In the rRESPA integrator, you must compute pairwise potentials either
|
|
all together (pair), or in pieces (inner/middle/outer). You can't do
|
|
both.
|
|
|
|
<DT><I>Cannot set both vel and wiggle in fix wall command</I>
|
|
|
|
<DD>Self-explantory.
|
|
|
|
<DT><I>Cannot set dipole for this atom style</I>
|
|
|
|
<DD>This atom style does not support dipole settings for each atom type.
|
|
|
|
<DT><I>Cannot set dump_modify flush for dump xtc</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot set mass for this atom style</I>
|
|
|
|
<DD>This atom style does not support mass settings for each atom type.
|
|
Instead they are defined on a per-atom basis in the data file.
|
|
|
|
<DT><I>Cannot set respa middle without inner/outer</I>
|
|
|
|
<DD>In the rRESPA integrator, you must define both a inner and outer
|
|
setting in order to use a middle setting.
|
|
|
|
<DT><I>Cannot set shape for this atom style</I>
|
|
|
|
<DD>The atom style does not support this setting.
|
|
|
|
<DT><I>Cannot set this attribute for this atom style</I>
|
|
|
|
<DD>The attribute being set does not exist for the defined atom style.
|
|
|
|
<DT><I>Cannot skew triclinic box in z for 2d simulation</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use Ewald with 2d simulation</I>
|
|
|
|
<DD>The kspace style ewald cannot be used in 2d simulations. You can use
|
|
2d Ewald in a 3d simulation; see the kspace_modify command.
|
|
|
|
<DT><I>Cannot use Ewald with triclinic box</I>
|
|
|
|
<DD>This feature is not yet supported.
|
|
|
|
<DT><I>Cannot use PPPM with 2d simulation</I>
|
|
|
|
<DD>The kspace style pppm cannot be used in 2d simulations. You can use
|
|
2d PPPM in a 3d simulation; see the kspace_modify command.
|
|
|
|
<DT><I>Cannot use PRD with a time-dependent fix defined</I>
|
|
|
|
<DD>PRD alters the timestep in ways that will mess up these fixes.
|
|
|
|
<DT><I>Cannot use PRD with a time-dependent region defined</I>
|
|
|
|
<DD>PRD alters the timestep in ways that will mess up these regions.
|
|
|
|
<DT><I>Cannot use PRD with atom_modify sort enabled</I>
|
|
|
|
<DD>This is a current restriction of PRD. You must turn off sorting,
|
|
which is enabled by default, via the atom_modify command.
|
|
|
|
<DT><I>Cannot use PRD with multi-processor replicas unless atom map exists</I>
|
|
|
|
<DD>Use the atom_modify command to create an atom map.
|
|
|
|
<DT><I>Cannot use delete_atoms unless atoms have IDs</I>
|
|
|
|
<DD>Your atoms do not have IDs, so the delete_atoms command cannot be
|
|
used.
|
|
|
|
<DT><I>Cannot use delete_bonds with non-molecular system</I>
|
|
|
|
<DD>Your choice of atom style does not have bonds.
|
|
|
|
<DT><I>Cannot use fix TMD unless atom map exists</I>
|
|
|
|
<DD>Using this fix requires the ability to lookup an atom index, which is
|
|
provided by an atom map. An atom map does not exist (by default) for
|
|
non-molecular problems. Using the atom_modify map command will force
|
|
an atom map to be created.
|
|
|
|
<DT><I>Cannot use fix bond/break with non-molecular systems</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use fix bond/create with non-molecular systems</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use fix box/relax on a 2nd non-periodic dimension</I>
|
|
|
|
<DD>When specifying an off-diagonal pressure component, the 2nd of the two
|
|
dimensions must be periodic. E.g. if the xy component is specified,
|
|
then the y dimension must be periodic.
|
|
|
|
<DT><I>Cannot use fix box/relax on a non-periodic dimension</I>
|
|
|
|
<DD>When specifying a diagonal pressure component, the dimension must be
|
|
periodic.
|
|
|
|
<DT><I>Cannot use fix deform on a 2nd non-periodic boundary</I>
|
|
|
|
<DD>When specifying a tilt factor change, the 2nd of the two dimensions
|
|
must be periodic. E.g. if the xy tilt is specified, then the y
|
|
dimension must be periodic.
|
|
|
|
<DT><I>Cannot use fix deform on a non-periodic boundary</I>
|
|
|
|
<DD>When specifying a change is a box dimension, the dimension must be
|
|
periodic.
|
|
|
|
<DT><I>Cannot use fix deform trate on a box with zero tilt</I>
|
|
|
|
<DD>The trate style alters the current strain.
|
|
|
|
<DT><I>Cannot use fix enforce2d with 3d simulation</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use fix msst without per-type mass defined</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use fix npt and fix deform on same component of stress tensor</I>
|
|
|
|
<DD>This would be changing the same box dimension twice.
|
|
|
|
<DT><I>Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension</I>
|
|
|
|
<DD>When specifying an off-diagonal pressure component, the 2nd of the two
|
|
dimensions must be periodic. E.g. if the xy component is specified,
|
|
then the y dimension must be periodic.
|
|
|
|
<DT><I>Cannot use fix nvt/npt/nph on a non-periodic dimension</I>
|
|
|
|
<DD>When specifying a diagonal pressure component, the dimension must be
|
|
periodic.
|
|
|
|
<DT><I>Cannot use fix pour with triclinic box</I>
|
|
|
|
<DD>This feature is not yet supported.
|
|
|
|
<DT><I>Cannot use fix press/berendsen and fix deform on same component of stress tensor</I>
|
|
|
|
<DD>These commands both change the box size/shape, so you cannot use both
|
|
together.
|
|
|
|
<DT><I>Cannot use fix press/berendsen on a non-periodic dimension</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use fix press/berendsen with triclinic box</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use fix reax/bonds without pair_style reax</I>
|
|
|
|
<DD>Self-explantory.
|
|
|
|
<DT><I>Cannot use fix shake with non-molecular system</I>
|
|
|
|
<DD>Your choice of atom style does not have bonds.
|
|
|
|
<DT><I>Cannot use fix ttm with 2d simulation</I>
|
|
|
|
<DD>This is a current restriction of this fix due to the grid it creates.
|
|
|
|
<DT><I>Cannot use fix ttm with triclinic box</I>
|
|
|
|
<DD>This is a current restriction of this fix due to the grid it creates.
|
|
|
|
<DT><I>Cannot use fix wall in periodic dimension</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use fix wall zlo/zhi for a 2d simulation</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use kspace solver on system with no charge</I>
|
|
|
|
<DD>No atoms in system have a non-zero charge.
|
|
|
|
<DT><I>Cannot use neighbor bins - box size << cutoff</I>
|
|
|
|
<DD>Too many neighbor bins will be created. This typically happens when
|
|
the simulation box is very small in some dimension, compared to the
|
|
neighbor cutoff. Use the "nsq" style instead of "bin" style.
|
|
|
|
<DT><I>Cannot use newton pair with GPU GayBerne pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with GPU lj/cut pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use nonperiodic boundares with fix ttm</I>
|
|
|
|
<DD>This fix requires a fully periodic simulation box.
|
|
|
|
<DT><I>Cannot use nonperiodic boundaries with Ewald</I>
|
|
|
|
<DD>For kspace style ewald, all 3 dimensions must have periodic boundaries
|
|
unless you use the kspace_modify command to define a 2d slab with a
|
|
non-periodic z dimension.
|
|
|
|
<DT><I>Cannot use nonperiodic boundaries with PPPM</I>
|
|
|
|
<DD>For kspace style pppm, all 3 dimensions must have periodic boundaries
|
|
unless you use the kspace_modify command to define a 2d slab with a
|
|
non-periodic z dimension.
|
|
|
|
<DT><I>Cannot use pair hybrid with multiple GPU pair styles</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use pair tail corrections with 2d simulations</I>
|
|
|
|
<DD>The correction factors are only currently defined for 3d systems.
|
|
|
|
<DT><I>Cannot use ramp in variable formula between runs</I>
|
|
|
|
<DD>This is because the ramp() function is time dependent.
|
|
|
|
<DT><I>Cannot use region INF or EDGE when box does not exist</I>
|
|
|
|
<DD>Regions that extend to the box boundaries can only be used after the
|
|
create_box command has been used.
|
|
|
|
<DT><I>Cannot use set atom with no atom IDs defined</I>
|
|
|
|
<DD>Atom IDs are not defined, so they cannot be used to identify an atom.
|
|
|
|
<DT><I>Cannot use variable energy with constant force in fix addforce</I>
|
|
|
|
<DD>This is because for constant force, LAMMPS can compute the change
|
|
in energy directly.
|
|
|
|
<DT><I>Cannot use variable every setting for dump dcd</I>
|
|
|
|
<DD>The format of DCD dump files requires snapshots be output
|
|
at a constant frequency.
|
|
|
|
<DT><I>Cannot use velocity create loop all unless atoms have IDs</I>
|
|
|
|
<DD>Atoms in the simulation to do not have IDs, so this style
|
|
of velocity creation cannot be performed.
|
|
|
|
<DT><I>Cannot use wall in periodic dimension</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot wiggle and shear fix wall/gran</I>
|
|
|
|
<DD>Cannot specify both options at the same time.
|
|
|
|
<DT><I>Cannot zero momentum of 0 atoms</I>
|
|
|
|
<DD>The collection of atoms for which momentum is being computed has no
|
|
atoms.
|
|
|
|
<DT><I>Change_box command before simulation box is defined</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Change_box operation is invalid</I>
|
|
|
|
<DD>Cannot change orthogonal box to orthogonal or a triclinic box to
|
|
triclinic.
|
|
|
|
<DT><I>Communicate group != atom_modify first group</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute ID for compute reduce does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute ID for fix ave/atom does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute ID for fix ave/correlate does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute ID for fix ave/histo does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute ID for fix ave/spatial does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute ID for fix ave/time does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute ID for fix store/state does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute ID must be alphanumeric or underscore characters</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute angle/local used when angles are not allowed</I>
|
|
|
|
<DD>The atom style does not support angles.
|
|
|
|
<DT><I>Compute bond/local used when bonds are not allowed</I>
|
|
|
|
<DD>The atom style does not support bonds.
|
|
|
|
<DT><I>Compute centro/atom requires a pair style be defined</I>
|
|
|
|
<DD>This is because the computation of the centro-symmetry values
|
|
uses a pairwise neighbor list.
|
|
|
|
<DT><I>Compute cna/atom cutoff is longer than pairwise cutoff</I>
|
|
|
|
<DD>Self-explantory.
|
|
|
|
<DT><I>Compute cna/atom requires a pair style be defined</I>
|
|
|
|
<DD>Self-explantory.
|
|
|
|
<DT><I>Compute com/molecule requires molecular atom style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute coord/atom cutoff is longer than pairwise cutoff</I>
|
|
|
|
<DD>Cannot compute coordination at distances longer than the pair cutoff,
|
|
since those atoms are not in the neighbor list.
|
|
|
|
<DT><I>Compute coord/atom requires a pair style be defined</I>
|
|
|
|
<DD>Self-explantory.
|
|
|
|
<DT><I>Compute damage/atom requires peridynamic potential</I>
|
|
|
|
<DD>Damage is a Peridynamic-specific metric. It requires you
|
|
to be running a Peridynamics simulation.
|
|
|
|
<DT><I>Compute dihedral/local used when dihedrals are not allowed</I>
|
|
|
|
<DD>The atom style does not support dihedrals.
|
|
|
|
<DT><I>Compute does not allow an extra compute or fix to be reset</I>
|
|
|
|
<DD>This is an internal LAMMPS error. Please report it to the
|
|
developers.
|
|
|
|
<DT><I>Compute erotate/asphere cannot be used with atom attributes diameter or rmass</I>
|
|
|
|
<DD>These attributes override the shape and mass settings, so cannot be
|
|
used.
|
|
|
|
<DT><I>Compute erotate/asphere requires atom attributes angmom, quat, shape</I>
|
|
|
|
<DD>An atom style that defines these attributes must be used.
|
|
|
|
<DT><I>Compute erotate/asphere requires extended particles</I>
|
|
|
|
<DD>This compute cannot be used with point paritlces.
|
|
|
|
<DT><I>Compute erotate/sphere requires atom attribute omega</I>
|
|
|
|
<DD>An atom style that defines this attribute must be used.
|
|
|
|
<DT><I>Compute erotate/sphere requires atom attribute radius or shape</I>
|
|
|
|
<DD>An atom style that defines these attributes must be used.
|
|
|
|
<DT><I>Compute erotate/sphere requires spherical particle shapes</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute event/displace has invalid fix event assigned</I>
|
|
|
|
<DD>This is an internal LAMMPS error. Please report it to the
|
|
developers.
|
|
|
|
<DT><I>Compute group/group group ID does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute gyration/molecule requires molecular atom style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute heat/flux compute ID does not compute ke/atom</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute heat/flux compute ID does not compute pe/atom</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute heat/flux compute ID does not compute stress/atom</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute improper/local used when impropers are not allowed</I>
|
|
|
|
<DD>The atom style does not support impropers.
|
|
|
|
<DT><I>Compute msd/molecule requires molecular atom style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute pe must use group all</I>
|
|
|
|
<DD>Energies computed by potentials (pair, bond, etc) are computed on all
|
|
atoms.
|
|
|
|
<DT><I>Compute pressure must use group all</I>
|
|
|
|
<DD>Virial contributions computed by potentials (pair, bond, etc) are
|
|
computed on all atoms.
|
|
|
|
<DT><I>Compute pressure temperature ID does not compute temperature</I>
|
|
|
|
<DD>The compute ID assigned to a pressure computation must compute
|
|
temperature.
|
|
|
|
<DT><I>Compute property/atom for atom property that isn't allocated</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute property/local cannot use these inputs together</I>
|
|
|
|
<DD>Only inputs that generate the same number of datums can be used
|
|
togther. E.g. bond and angle quantities cannot be mixed.
|
|
|
|
<DT><I>Compute property/local for property that isn't allocated</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute property/molecule requires molecular atom style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute rdf requires a pair style be defined</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute reduce compute array is accessed out-of-range</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute reduce compute calculates global values</I>
|
|
|
|
<DD>A compute that calculates peratom or local values is required.
|
|
|
|
<DT><I>Compute reduce compute does not calculate a local array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute reduce compute does not calculate a local vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute reduce compute does not calculate a per-atom array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute reduce compute does not calculate a per-atom vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute reduce fix array is accessed out-of-range</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute reduce fix calculates global values</I>
|
|
|
|
<DD>A fix that calculates peratom or local values is required.
|
|
|
|
<DT><I>Compute reduce fix does not calculate a local array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute reduce fix does not calculate a local vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute reduce fix does not calculate a per-atom array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute reduce fix does not calculate a per-atom vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute reduce replace requires min or max mode</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute reduce variable is not atom-style variable</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute temp/asphere cannot be used with atom attributes diameter or rmass</I>
|
|
|
|
<DD>These attributes override the shape and mass settings, so cannot be
|
|
used.
|
|
|
|
<DT><I>Compute temp/asphere requires atom attributes angmom, quat, shape</I>
|
|
|
|
<DD>An atom style that defines these attributes must be used.
|
|
|
|
<DT><I>Compute temp/asphere requires extended particles</I>
|
|
|
|
<DD>This compute cannot be used with point paritlces.
|
|
|
|
<DT><I>Compute temp/partial cannot use vz for 2d systemx</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute temp/profile cannot bin z for 2d systems</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute temp/profile cannot use vz for 2d systemx</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute temp/sphere requires atom attribute omega</I>
|
|
|
|
<DD>An atom style that defines this attribute must be used.
|
|
|
|
<DT><I>Compute temp/sphere requires atom attribute radius or shape</I>
|
|
|
|
<DD>An atom style that defines these attributes must be used.
|
|
|
|
<DT><I>Compute temp/sphere requires spherical particle shapes</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute used in variable between runs is not current</I>
|
|
|
|
<DD>Computes cannot be invoked by a variable in between runs. Thus they
|
|
must have been evaluated on the last timestep of the previous run in
|
|
order for their value(s) to be accessed. See the doc page for the
|
|
variable command for more info.
|
|
|
|
<DT><I>Compute used in variable thermo keyword between runs is not current</I>
|
|
|
|
<DD>Some thermo keywords rely on a compute to calculate their value(s).
|
|
Computes cannot be invoked by a variable in between runs. Thus they
|
|
must have been evaluated on the last timestep of the previous run in
|
|
order for their value(s) to be accessed. See the doc page for the
|
|
variable command for more info.
|
|
|
|
<DT><I>Computed temperature for fix temp/berendsen cannot be 0.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Computed temperature for fix temp/rescale cannot be 0.0</I>
|
|
|
|
<DD>Cannot rescale the temperature to a new value if the current
|
|
temperature is 0.0.
|
|
|
|
<DT><I>Could not count initial bonds in fix bond/create</I>
|
|
|
|
<DD>Could not find one of the atoms in a bond on this processor.
|
|
|
|
<DT><I>Could not create 3d FFT plan</I>
|
|
|
|
<DD>The FFT setup in pppm failed.
|
|
|
|
<DT><I>Could not create 3d remap plan</I>
|
|
|
|
<DD>The FFT setup in pppm failed.
|
|
|
|
<DT><I>Could not find atom_modify first group ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find compute ID for PRD</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find compute ID for temperature bias</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find compute ID to delete</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find compute displace/atom fix ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find compute event/displace fix ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find compute group ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find compute heat/flux compute ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find compute msd fix ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find compute pressure temperature ID</I>
|
|
|
|
<DD>The compute ID for calculating temperature does not exist.
|
|
|
|
<DT><I>Could not find compute_modify ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find delete_atoms group ID</I>
|
|
|
|
<DD>Group ID used in the delete_atoms command does not exist.
|
|
|
|
<DT><I>Could not find delete_atoms region ID</I>
|
|
|
|
<DD>Region ID used in the delete_atoms command does not exist.
|
|
|
|
<DT><I>Could not find displace_atoms group ID</I>
|
|
|
|
<DD>Group ID used in the displace_atoms command does not exist.
|
|
|
|
<DT><I>Could not find displace_box group ID</I>
|
|
|
|
<DD>Group ID used in the displace_box command does not exist.
|
|
|
|
<DT><I>Could not find dump cfg compute ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find dump cfg fix ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find dump cfg variable name</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find dump custom compute ID</I>
|
|
|
|
<DD>The compute ID needed by dump custom to compute a per-atom quantity
|
|
does not exist.
|
|
|
|
<DT><I>Could not find dump custom fix ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find dump custom variable name</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find dump group ID</I>
|
|
|
|
<DD>A group ID used in the dump command does not exist.
|
|
|
|
<DT><I>Could not find dump local compute ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find dump local fix ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find dump modify compute ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find dump modify fix ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find dump modify variable name</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find fix ID to delete</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find fix group ID</I>
|
|
|
|
<DD>A group ID used in the fix command does not exist.
|
|
|
|
<DT><I>Could not find fix msst compute ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find fix poems group ID</I>
|
|
|
|
<DD>A group ID used in the fix poems command does not exist.
|
|
|
|
<DT><I>Could not find fix recenter group ID</I>
|
|
|
|
<DD>A group ID used in the fix recenter command does not exist.
|
|
|
|
<DT><I>Could not find fix rigid group ID</I>
|
|
|
|
<DD>A group ID used in the fix rigid command does not exist.
|
|
|
|
<DT><I>Could not find fix_modify ID</I>
|
|
|
|
<DD>A fix ID used in the fix_modify command does not exist.
|
|
|
|
<DT><I>Could not find fix_modify pressure ID</I>
|
|
|
|
<DD>The compute ID for computing pressure does not exist.
|
|
|
|
<DT><I>Could not find fix_modify temperature ID</I>
|
|
|
|
<DD>The compute ID for computing temperature does not exist.
|
|
|
|
<DT><I>Could not find group delete group ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find set group ID</I>
|
|
|
|
<DD>Group ID specified in set command does not exist.
|
|
|
|
<DT><I>Could not find thermo compute ID</I>
|
|
|
|
<DD>Compute ID specified in thermo_style command does not exist.
|
|
|
|
<DT><I>Could not find thermo custom compute ID</I>
|
|
|
|
<DD>The compute ID needed by thermo style custom to compute a requested
|
|
quantity does not exist.
|
|
|
|
<DT><I>Could not find thermo custom fix ID</I>
|
|
|
|
<DD>The fix ID needed by thermo style custom to compute a requested
|
|
quantity does not exist.
|
|
|
|
<DT><I>Could not find thermo custom variable name</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find thermo fix ID</I>
|
|
|
|
<DD>Fix ID specified in thermo_style command does not exist.
|
|
|
|
<DT><I>Could not find thermo_modify pressure ID</I>
|
|
|
|
<DD>The compute ID needed by thermo style custom to compute pressure does
|
|
not exist.
|
|
|
|
<DT><I>Could not find thermo_modify temperature ID</I>
|
|
|
|
<DD>The compute ID needed by thermo style custom to compute temperature does
|
|
not exist.
|
|
|
|
<DT><I>Could not find undump ID</I>
|
|
|
|
<DD>A dump ID used in the undump command does not exist.
|
|
|
|
<DT><I>Could not find velocity group ID</I>
|
|
|
|
<DD>A group ID used in the velocity command does not exist.
|
|
|
|
<DT><I>Could not find velocity temperature ID</I>
|
|
|
|
<DD>The compute ID needed by the velocity command to compute temperature
|
|
does not exist.
|
|
|
|
<DT><I>Could not grab element entry from EIM potential file</I>
|
|
|
|
<DD>Self-explanatory
|
|
|
|
<DT><I>Could not grab global entry from EIM potential file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not grab pair entry from EIM potential file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not set finite-size particle attribute in fix rigid</I>
|
|
|
|
<DD>The particle has a finite size but its attributes could not be
|
|
determined.
|
|
|
|
<DT><I>Coulomb cutoffs of pair hybrid sub-styles do not match</I>
|
|
|
|
<DD>If using a Kspace solver, all Coulomb cutoffs of long pair styles must
|
|
be the same.
|
|
|
|
<DT><I>Cound not find dump_modify ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Create_atoms command before simulation box is defined</I>
|
|
|
|
<DD>The create_atoms command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
<DT><I>Create_atoms region ID does not exist</I>
|
|
|
|
<DD>A region ID used in the create_atoms command does not exist.
|
|
|
|
<DT><I>Create_box region ID does not exist</I>
|
|
|
|
<DD>A region ID used in the create_box command does not exist.
|
|
|
|
<DT><I>Create_box region does not support a bounding box</I>
|
|
|
|
<DD>Not all regions represent bounded volumes. You cannot use
|
|
such a region with the create_box command.
|
|
|
|
<DT><I>Cyclic loop in joint connections</I>
|
|
|
|
<DD>Fix poems cannot (yet) work with coupled bodies whose joints connect
|
|
the bodies in a ring (or cycle).
|
|
|
|
<DT><I>Degenerate lattice primitive vectors</I>
|
|
|
|
<DD>Invalid set of 3 lattice vectors for lattice command.
|
|
|
|
<DT><I>Delete region ID does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Delete_atoms command before simulation box is defined</I>
|
|
|
|
<DD>The delete_atoms command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
<DT><I>Delete_atoms cutoff > neighbor cutoff</I>
|
|
|
|
<DD>Cannot delete atoms further away than a processor knows about.
|
|
|
|
<DT><I>Delete_atoms requires a pair style be defined</I>
|
|
|
|
<DD>This is because atom deletion within a cutoff uses a pairwise
|
|
neighbor list.
|
|
|
|
<DT><I>Delete_bonds command before simulation box is defined</I>
|
|
|
|
<DD>The delete_bonds command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
<DT><I>Delete_bonds command with no atoms existing</I>
|
|
|
|
<DD>No atoms are yet defined so the delete_bonds command cannot be used.
|
|
|
|
<DT><I>Deposition region extends outside simulation box</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Did not assign all atoms correctly</I>
|
|
|
|
<DD>Atoms read in from a data file were not assigned correctly to
|
|
processors. This is likely due to some atom coordinates being
|
|
outside a non-periodic simulation box.
|
|
|
|
<DT><I>Did not find all elements in MEAM library file</I>
|
|
|
|
<DD>The requested elements were not found in the MEAM file.
|
|
|
|
<DT><I>Did not find fix shake partner info</I>
|
|
|
|
<DD>Could not find bond partners implied by fix shake command. This error
|
|
can be triggered if the delete_bonds command was used before fix
|
|
shake, and it removed bonds without resetting the 1-2, 1-3, 1-4
|
|
weighting list via the special keyword.
|
|
|
|
<DT><I>Did not find keyword in table file</I>
|
|
|
|
<DD>Keyword used in pair_coeff command was not found in table file.
|
|
|
|
<DT><I>Did not set temp for fix rigid/nvt</I>
|
|
|
|
<DD>The temp keyword must be used.
|
|
|
|
<DT><I>Dihedral atom missing in delete_bonds</I>
|
|
|
|
<DD>The delete_bonds command cannot find one or more atoms in a particular
|
|
dihedral on a particular processor. The pairwise cutoff is too short
|
|
or the atoms are too far apart to make a valid dihedral.
|
|
|
|
<DT><I>Dihedral atom missing in set command</I>
|
|
|
|
<DD>The set command cannot find one or more atoms in a particular dihedral
|
|
on a particular processor. The pairwise cutoff is too short or the
|
|
atoms are too far apart to make a valid dihedral.
|
|
|
|
<DT><I>Dihedral atoms %d %d %d %d missing on proc %d at step %d</I>
|
|
|
|
<DD>One or more of 4 atoms needed to compute a particular dihedral are
|
|
missing on this processor. Typically this is because the pairwise
|
|
cutoff is set too short or the dihedral has blown apart and an atom is
|
|
too far away.
|
|
|
|
<DT><I>Dihedral charmm is incompatible with Pair style</I>
|
|
|
|
<DD>Dihedral style charmm must be used with a pair style charmm
|
|
in order for the 1-4 epsilon/sigma parameters to be defined.
|
|
|
|
<DT><I>Dihedral coeff for hybrid has invalid style</I>
|
|
|
|
<DD>Dihedral style hybrid uses another dihedral style as one of its
|
|
coefficients. The dihedral style used in the dihedral_coeff command
|
|
or read from a restart file is not recognized.
|
|
|
|
<DT><I>Dihedral coeffs are not set</I>
|
|
|
|
<DD>No dihedral coefficients have been assigned in the data file or via
|
|
the dihedral_coeff command.
|
|
|
|
<DT><I>Dihedral style hybrid cannot have hybrid as an argument</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dihedral style hybrid cannot have none as an argument</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dihedral style hybrid cannot use same dihedral style twice</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dihedral_coeff command before dihedral_style is defined</I>
|
|
|
|
<DD>Coefficients cannot be set in the data file or via the dihedral_coeff
|
|
command until an dihedral_style has been assigned.
|
|
|
|
<DT><I>Dihedral_coeff command before simulation box is defined</I>
|
|
|
|
<DD>The dihedral_coeff command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
<DT><I>Dihedral_coeff command when no dihedrals allowed</I>
|
|
|
|
<DD>The chosen atom style does not allow for dihedrals to be defined.
|
|
|
|
<DT><I>Dihedral_style command when no dihedrals allowed</I>
|
|
|
|
<DD>The chosen atom style does not allow for dihedrals to be defined.
|
|
|
|
<DT><I>Dihedrals assigned incorrectly</I>
|
|
|
|
<DD>Dihedrals read in from the data file were not assigned correctly to
|
|
atoms. This means there is something invalid about the topology
|
|
definitions.
|
|
|
|
<DT><I>Dihedrals defined but no dihedral types</I>
|
|
|
|
<DD>The data file header lists dihedrals but no dihedral types.
|
|
|
|
<DT><I>Dimension command after simulation box is defined</I>
|
|
|
|
<DD>The dimension command cannot be used after a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
<DT><I>Dipole command before simulation box is defined</I>
|
|
|
|
<DD>The dipole command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
<DT><I>Displace_atoms command before simulation box is defined</I>
|
|
|
|
<DD>The displace_atoms command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
<DT><I>Displace_box command before simulation box is defined</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Displace_box tilt factors require triclinic box</I>
|
|
|
|
<DD>Cannot use tilt factors unless the simulation box is
|
|
non-orthogonal.
|
|
|
|
<DT><I>Distance must be > 0 for compute event/displace</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Divide by 0 in influence function of pair peri/lps</I>
|
|
|
|
<DD>This should not normally occur. It is likely a problem with your
|
|
model.
|
|
|
|
<DT><I>Divide by 0 in variable formula</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Domain too large for neighbor bins</I>
|
|
|
|
<DD>The domain has become extremely large so that neighbor bins cannot be
|
|
used. Most likely, one or more atoms have been blown out of the
|
|
simulation box to a great distance.
|
|
|
|
<DT><I>Dump cfg and fix not computed at compatible times</I>
|
|
|
|
<DD>The fix must produce per-atom quantities on timesteps that dump cfg
|
|
needs them.
|
|
|
|
<DT><I>Dump cfg arguments must start with 'id type xs ys zs'</I>
|
|
|
|
<DD>This is a requirement of the CFG output format.
|
|
|
|
<DT><I>Dump custom and fix not computed at compatible times</I>
|
|
|
|
<DD>The fix must produce per-atom quantities on timesteps that dump custom
|
|
needs them.
|
|
|
|
<DT><I>Dump custom compute does not calculate per-atom array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump custom compute does not calculate per-atom vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump custom compute does not compute per-atom info</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump custom compute vector is accessed out-of-range</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump custom fix does not compute per-atom array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump custom fix does not compute per-atom info</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump custom fix does not compute per-atom vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump custom fix vector is accessed out-of-range</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump custom variable is not atom-style variable</I>
|
|
|
|
<DD>Only atom-style variables generate per-atom quantities, needed for
|
|
dump output.
|
|
|
|
<DT><I>Dump dcd must use group all</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump dcd of non-matching # of atoms</I>
|
|
|
|
<DD>Every snapshot written by dump dcd must contain the same # of atoms.
|
|
|
|
<DT><I>Dump every variable returned a bad timestep</I>
|
|
|
|
<DD>The variable must return a timestep greater than the current timestep.
|
|
|
|
<DT><I>Dump in CFG format requires one snapshot per file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump local and fix not computed at compatible times</I>
|
|
|
|
<DD>The fix must produce per-atom quantities on timesteps that dump local
|
|
needs them.
|
|
|
|
<DT><I>Dump local attributes contain no compute or fix</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump local compute does not calculate local array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump local compute does not calculate local vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump local compute does not compute local info</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump local compute vector is accessed out-of-range</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump local count is not consistent across input fields</I>
|
|
|
|
<DD>Every column of output must be the same length.
|
|
|
|
<DT><I>Dump local fix does not compute local array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump local fix does not compute local info</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump local fix does not compute local vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump local fix vector is accessed out-of-range</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump modify compute ID does not compute per-atom array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump modify compute ID does not compute per-atom info</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump modify compute ID does not compute per-atom vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump modify compute ID vector is not large enough</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump modify element names do not match atom types</I>
|
|
|
|
<DD>Number of element names must equal number of atom types.
|
|
|
|
<DT><I>Dump modify fix ID does not compute per-atom array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump modify fix ID does not compute per-atom info</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump modify fix ID does not compute per-atom vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump modify fix ID vector is not large enough</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump modify variable is not atom-style variable</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump xtc must use group all</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump xtc must use group all</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump_modify region ID does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dumping an atom property that isn't allocated</I>
|
|
|
|
<DD>The chosen atom style does not define the per-atom quantity being
|
|
dumped.
|
|
|
|
<DT><I>Dumping an atom quantity that isn't allocated</I>
|
|
|
|
<DD>Only per-atom quantities that are defined for the atom style being
|
|
used are allowed.
|
|
|
|
<DT><I>Electronic temperature dropped below zero</I>
|
|
|
|
<DD>Something has gone wrong with the fix ttm electron temperature model.
|
|
|
|
<DT><I>Empty brackets in variable</I>
|
|
|
|
<DD>There is no variable syntax that uses empty brackets. Check
|
|
the variable doc page.
|
|
|
|
<DT><I>Energy was not tallied on needed timestep</I>
|
|
|
|
<DD>You are using a thermo keyword that requires potentials to
|
|
have tallied energy, but they didn't on this timestep. See the
|
|
variable doc page for ideas on how to make this work.
|
|
|
|
<DT><I>Expected floating point parameter in input script or data file</I>
|
|
|
|
<DD>The quantity being read is an integer on non-numeric value.
|
|
|
|
<DT><I>Expected floating point parameter in variable definition</I>
|
|
|
|
<DD>The quantity being read is a non-numeric value.
|
|
|
|
<DT><I>Expected integer parameter in input script or data file</I>
|
|
|
|
<DD>The quantity being read is a floating point or non-numeric value.
|
|
|
|
<DT><I>Expected integer parameter in variable definition</I>
|
|
|
|
<DD>The quantity being read is a floating point or non-numeric value.
|
|
|
|
<DT><I>Failed to allocate %d bytes for array %s</I>
|
|
|
|
<DD>Your LAMMPS simulation has run out of memory. You need to run a
|
|
smaller simulation or on more processors.
|
|
|
|
<DT><I>Failed to reallocate %d bytes for array %s</I>
|
|
|
|
<DD>Your LAMMPS simulation has run out of memory. You need to run a
|
|
smaller simulation or on more processors.
|
|
|
|
<DT><I>Final box dimension due to fix deform is < 0.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ID for compute reduce does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ID for fix ave/atom does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ID for fix ave/correlate does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ID for fix ave/histo does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ID for fix ave/spatial does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ID for fix ave/time does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ID for fix store/state does not exist</I>
|
|
|
|
<DD>Self-explanatory
|
|
|
|
<DT><I>Fix ID must be alphanumeric or underscore characters</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix adapt atom attribute is not recognized</I>
|
|
|
|
<DD>Self-explanatory
|
|
|
|
<DT><I>Fix adapt pair parameter is not recognized</I>
|
|
|
|
<DD>Self-explanatory
|
|
|
|
<DT><I>Fix adapt pair style does not exist</I>
|
|
|
|
<DD>Self-explanatory
|
|
|
|
<DT><I>Fix adapt pair types are not valid</I>
|
|
|
|
<DD>The specified types must be between 1 and Ntypes and be
|
|
used by the pair style.
|
|
|
|
<DT><I>Fix adapt requires atom attribute diameter</I>
|
|
|
|
<DD>The atom style being used does not specify an atom diameter.
|
|
|
|
<DT><I>Fix ave/atom compute array is accessed out-of-range</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/atom compute does not calculate a per-atom array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/atom compute does not calculate a per-atom vector</I>
|
|
|
|
<DD>A compute used by fix ave/atom must generate per-atom values.
|
|
|
|
<DT><I>Fix ave/atom compute does not calculate per-atom values</I>
|
|
|
|
<DD>A compute used by fix ave/atom must generate per-atom values.
|
|
|
|
<DT><I>Fix ave/atom fix array is accessed out-of-range</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/atom fix does not calculate a per-atom array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/atom fix does not calculate a per-atom vector</I>
|
|
|
|
<DD>A fix used by fix ave/atom must generate per-atom values.
|
|
|
|
<DT><I>Fix ave/atom fix does not calculate per-atom values</I>
|
|
|
|
<DD>A fix used by fix ave/atom must generate per-atom values.
|
|
|
|
<DT><I>Fix ave/atom variable is not atom-style variable</I>
|
|
|
|
<DD>A variable used by fix ave/atom must generate per-atom values.
|
|
|
|
<DT><I>Fix ave/histo cannot input local values in scalar mode</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo cannot input per-atom values in scalar mode</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo compute array is accessed out-of-range</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo compute does not calculate a global array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo compute does not calculate a global scalar</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo compute does not calculate a global vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo compute does not calculate a local array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo compute does not calculate a local vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo compute does not calculate a per-atom array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo compute does not calculate a per-atom vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo compute does not calculate local values</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo compute does not calculate per-atom values</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo compute vector is accessed out-of-range</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo fix array is accessed out-of-range</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo fix does not calculate a global array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo fix does not calculate a global scalar</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo fix does not calculate a global vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo fix does not calculate a local array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo fix does not calculate a local vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo fix does not calculate a per-atom array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo fix does not calculate a per-atom vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo fix does not calculate local values</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo fix does not calculate per-atom values</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo fix vector is accessed out-of-range</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo input is invalid compute</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo input is invalid fix</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo input is invalid variable</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/histo inputs are not all global, peratom, or local</I>
|
|
|
|
<DD>All inputs in a single fix ave/histo command must be of the
|
|
same style.
|
|
|
|
<DT><I>Fix ave/spatial compute does not calculate a per-atom array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/spatial compute does not calculate a per-atom vector</I>
|
|
|
|
<DD>A compute used by fix ave/spatial must generate per-atom values.
|
|
|
|
<DT><I>Fix ave/spatial compute does not calculate per-atom values</I>
|
|
|
|
<DD>A compute used by fix ave/spatial must generate per-atom values.
|
|
|
|
<DT><I>Fix ave/spatial compute vector is accessed out-of-range</I>
|
|
|
|
<DD>The index for the vector is out of bounds.
|
|
|
|
<DT><I>Fix ave/spatial fix does not calculate a per-atom array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/spatial fix does not calculate a per-atom vector</I>
|
|
|
|
<DD>A fix used by fix ave/spatial must generate per-atom values.
|
|
|
|
<DT><I>Fix ave/spatial fix does not calculate per-atom values</I>
|
|
|
|
<DD>A fix used by fix ave/spatial must generate per-atom values.
|
|
|
|
<DT><I>Fix ave/spatial fix vector is accessed out-of-range</I>
|
|
|
|
<DD>The index for the vector is out of bounds.
|
|
|
|
<DT><I>Fix ave/spatial for triclinic boxes requires units reduced</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/spatial settings invalid with changing box</I>
|
|
|
|
<DD>If the ave setting is "running" or "window" and the box size/shape
|
|
changes during the simulation, then the units setting must be
|
|
"reduced", else the number of bins may change.
|
|
|
|
<DT><I>Fix ave/spatial variable is not atom-style variable</I>
|
|
|
|
<DD>A variable used by fix ave/spatial must generate per-atom values.
|
|
|
|
<DT><I>Fix ave/time cannot set output array intensive/extensive from these inputs</I>
|
|
|
|
<DD>One of more of the vector inputs has individual elements which are
|
|
flagged as intensive or extensive. Such an input cannot be flagged as
|
|
all intensive/extensive when turned into an array by fix ave/time.
|
|
|
|
<DT><I>Fix ave/time cannot use variable with vector mode</I>
|
|
|
|
<DD>Variables produce scalar values.
|
|
|
|
<DT><I>Fix ave/time columns are inconsistent lengths</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/time compute array is accessed out-of-range</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/time compute does not calculate a array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/time compute does not calculate a scalar</I>
|
|
|
|
<DD>Only computes that calculate a scalar or vector quantity (not a
|
|
per-atom quantity) can be used with fix ave/time.
|
|
|
|
<DT><I>Fix ave/time compute does not calculate a vector</I>
|
|
|
|
<DD>Only computes that calculate a scalar or vector quantity (not a
|
|
per-atom quantity) can be used with fix ave/time.
|
|
|
|
<DT><I>Fix ave/time compute vector is accessed out-of-range</I>
|
|
|
|
<DD>The index for the vector is out of bounds.
|
|
|
|
<DT><I>Fix ave/time fix array is accessed out-of-range</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/time fix does not calculate a array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/time fix does not calculate a scalar</I>
|
|
|
|
<DD>A fix used by fix ave/time must generate global values.
|
|
|
|
<DT><I>Fix ave/time fix does not calculate a vector</I>
|
|
|
|
<DD>A fix used by fix ave/time must generate global values.
|
|
|
|
<DT><I>Fix ave/time fix vector is accessed out-of-range</I>
|
|
|
|
<DD>The index for the vector is out of bounds.
|
|
|
|
<DT><I>Fix ave/time variable is not equal-style variable</I>
|
|
|
|
<DD>A variable used by fix ave/time must generate a global value.
|
|
|
|
<DT><I>Fix bond/break requires special_bonds = 0,1,1</I>
|
|
|
|
<DD>This is a restriction of the current fix bond/break implementation.
|
|
|
|
<DT><I>Fix bond/create cutoff is longer than pairwise cutoff</I>
|
|
|
|
<DD>This is not allowed because bond creation is done using the
|
|
pairwise neighbor list.
|
|
|
|
<DT><I>Fix bond/create requires special_bonds = 0,1,1</I>
|
|
|
|
<DD>This is a restriction of the current fix bond/break implementation.
|
|
|
|
<DT><I>Fix bond/swap cannot use dihedral or improper styles</I>
|
|
|
|
<DD>These styles cannot be defined when using this fix.
|
|
|
|
<DT><I>Fix bond/swap requires pair and bond styles</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix bond/swap requires special_bonds = 0,1,1</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix box/relax generated negative box length</I>
|
|
|
|
<DD>The pressure being applied is likely too large. Try applying
|
|
it incrementally, to build to the high pressure.
|
|
|
|
<DT><I>Fix command before simulation box is defined</I>
|
|
|
|
<DD>The fix command cannot be used before a read_data, read_restart, or
|
|
create_box command.
|
|
|
|
<DT><I>Fix deform is changing yz by too much with changing xy</I>
|
|
|
|
<DD>When both yz and xy are changing, it induces changes in xz if the
|
|
box must flip from one tilt extreme to another. Thus it is not
|
|
allowed for yz to grow so much that a flip is induced.
|
|
|
|
<DT><I>Fix deform tilt factors require triclinic box</I>
|
|
|
|
<DD>Cannot deform the tilt factors of a simulation box unless it
|
|
is a triclinic (non-orthogonal) box.
|
|
|
|
<DT><I>Fix deform volume setting is invalid</I>
|
|
|
|
<DD>Cannot use volume style unless other dimensions are being controlled.
|
|
|
|
<DT><I>Fix deposit region cannot be dynamic</I>
|
|
|
|
<DD>Only static regions can be used with fix deposit.
|
|
|
|
<DT><I>Fix deposit region does not support a bounding box</I>
|
|
|
|
<DD>Not all regions represent bounded volumes. You cannot use
|
|
such a region with the fix deposit command.
|
|
|
|
<DT><I>Fix evaporate molecule requires atom attribute molecule</I>
|
|
|
|
<DD>The atom style being used does not define a molecule ID.
|
|
|
|
<DT><I>Fix external callback function not set</I>
|
|
|
|
<DD>This must be done by an external program in order to use this fix.
|
|
|
|
<DT><I>Fix for fix ave/atom not computed at compatible time</I>
|
|
|
|
<DD>Fixes generate their values on specific timesteps. Fix ave/atom is
|
|
requesting a value on a non-allowed timestep.
|
|
|
|
<DT><I>Fix for fix ave/correlate not computed at compatible time</I>
|
|
|
|
<DD>Fixes generate their values on specific timesteps. Fix ave/correlate
|
|
is requesting a value on a non-allowed timestep.
|
|
|
|
<DT><I>Fix for fix ave/histo not computed at compatible time</I>
|
|
|
|
<DD>Fixes generate their values on specific timesteps. Fix ave/histo is
|
|
requesting a value on a non-allowed timestep.
|
|
|
|
<DT><I>Fix for fix ave/spatial not computed at compatible time</I>
|
|
|
|
<DD>Fixes generate their values on specific timesteps. Fix ave/spatial is
|
|
requesting a value on a non-allowed timestep.
|
|
|
|
<DT><I>Fix for fix ave/time not computed at compatible time</I>
|
|
|
|
<DD>Fixes generate their values on specific timesteps. Fix ave/time
|
|
is requesting a value on a non-allowed timestep.
|
|
|
|
<DT><I>Fix for fix store/state not computed at compatible time</I>
|
|
|
|
<DD>Fixes generate their values on specific timesteps. Fix store/state
|
|
is requesting a value on a non-allowed timestep.
|
|
|
|
<DT><I>Fix freeze requires atom attribute torque</I>
|
|
|
|
<DD>The atom style defined does not have this attribute.
|
|
|
|
<DT><I>Fix heat group has no atoms</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix heat kinetic energy went negative</I>
|
|
|
|
<DD>This will cause the velocity rescaling about to be performed by fix
|
|
heat to be invalid.
|
|
|
|
<DT><I>Fix in variable not computed at compatible time</I>
|
|
|
|
<DD>Fixes generate their values on specific timesteps. The variable is
|
|
requesting the values on a non-allowed timestep.
|
|
|
|
<DT><I>Fix langevin period must be > 0.0</I>
|
|
|
|
<DD>The time window for temperature relaxation must be > 0
|
|
|
|
<DT><I>Fix momentum group has no atoms</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix move cannot define z or vz variable for 2d problem</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix move cannot have 0 length rotation vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix move cannot rotate aroung non z-axis for 2d problem</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix move cannot set linear z motion for 2d problem</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix move cannot set wiggle z motion for 2d problem</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix msst compute ID does not compute potential energy</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix msst compute ID does not compute pressure</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix msst compute ID does not compute temperature</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix msst requires a periodic box</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix msst tscale must satisfy 0 <= tscale < 1</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix npt/nph has tilted box too far - box flips are not yet implemented</I>
|
|
|
|
<DD>This feature has not yet been added. However, if you are applying
|
|
an off-diagonal pressure to a fluid, the box may want to tilt indefinitely,
|
|
because the fluid cannot support the pressure you are imposing.
|
|
|
|
<DT><I>Fix nve/asphere cannot be used with atom attributes diameter or rmass</I>
|
|
|
|
<DD>These attributes override the shape and mass settings, so cannot be
|
|
used.
|
|
|
|
<DT><I>Fix nve/asphere requires atom attributes angmom, quat, torque, shape</I>
|
|
|
|
<DD>An atom style that specifies these quantities is needed.
|
|
|
|
<DT><I>Fix nve/asphere requires extended particles</I>
|
|
|
|
<DD>This fix can only be used for particles with a shape setting.
|
|
|
|
<DT><I>Fix nve/sphere requires atom attribute diameter or shape</I>
|
|
|
|
<DD>An atom style that specifies these quantities is needed.
|
|
|
|
<DT><I>Fix nve/sphere requires atom attribute mu</I>
|
|
|
|
<DD>An atom style with this attribute is needed.
|
|
|
|
<DT><I>Fix nve/sphere requires atom attributes omega, torque</I>
|
|
|
|
<DD>An atom style with these attributes is needed.
|
|
|
|
<DT><I>Fix nve/sphere requires extended particles</I>
|
|
|
|
<DD>This fix can only be used for particles of a finite size.
|
|
|
|
<DT><I>Fix nve/sphere requires spherical particle shapes</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix nvt/nph/npt asphere cannot be used with atom attributes diameter or rmass</I>
|
|
|
|
<DD>Those attributes are for spherical particles.
|
|
|
|
<DT><I>Fix nvt/nph/npt asphere requires atom attributes quat, angmom, torque, shape</I>
|
|
|
|
<DD>Those attributes are what are used to define aspherical particles.
|
|
|
|
<DT><I>Fix nvt/nph/npt asphere requires extended particles</I>
|
|
|
|
<DD>The shape setting for a particle in the fix group has shape = 0.0,
|
|
which means it is a point particle.
|
|
|
|
<DT><I>Fix nvt/nph/npt sphere requires atom attribute diameter or shape</I>
|
|
|
|
<DD>An atom style that specifies these quantities is needed.
|
|
|
|
<DT><I>Fix nvt/nph/npt sphere requires atom attributes omega, torque</I>
|
|
|
|
<DD>Those attributes are what are used to define spherical particles.
|
|
|
|
<DT><I>Fix nvt/npt/nph damping parameters must be > 0.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix nvt/sphere requires extended particles</I>
|
|
|
|
<DD>This fix can only be used for particles of a finite size.
|
|
|
|
<DT><I>Fix nvt/sphere requires spherical particle shapes</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix orient/fcc file open failed</I>
|
|
|
|
<DD>The fix orient/fcc command could not open a specified file.
|
|
|
|
<DT><I>Fix orient/fcc file read failed</I>
|
|
|
|
<DD>The fix orient/fcc command could not read the needed parameters from a
|
|
specified file.
|
|
|
|
<DT><I>Fix orient/fcc found self twice</I>
|
|
|
|
<DD>The neighbor lists used by fix orient/fcc are messed up. If this
|
|
error occurs, it is likely a bug, so send an email to the
|
|
<A HREF = "http://lammps.sandia.gov/authors.html">developers</A>.
|
|
|
|
<DT><I>Fix peri neigh does not exist</I>
|
|
|
|
<DD>Somehow a fix that the pair style defines has been deleted.
|
|
|
|
<DT><I>Fix pour region ID does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix pour region cannot be dynamic</I>
|
|
|
|
<DD>Only static regions can be used with fix pour.
|
|
|
|
<DT><I>Fix pour region does not support a bounding box</I>
|
|
|
|
<DD>Not all regions represent bounded volumes. You cannot use
|
|
such a region with the fix pour command.
|
|
|
|
<DT><I>Fix pour requires atom attributes radius, rmass</I>
|
|
|
|
<DD>The atom style defined does not have these attributes.
|
|
|
|
<DT><I>Fix press/berendsen damping parameters must be > 0.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix qeq/comb group has no atoms</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix qeq/comb requires atom attribute q</I>
|
|
|
|
<DD>An atom style with charge must be used to perform charge equilibration.
|
|
|
|
<DT><I>Fix reax/bonds numbonds > nsbmax_most</I>
|
|
|
|
<DD>The limit of the number of bonds expected by the ReaxFF force field
|
|
was exceeded.
|
|
|
|
<DT><I>Fix recenter group has no atoms</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix rigid/nvt period must be > 0.0</I>
|
|
|
|
<DD>Self-explanatory
|
|
|
|
<DT><I>Fix rigid: Bad principal moments</I>
|
|
|
|
<DD>The principal moments of inertia computed for a rigid body
|
|
are not within the required tolerances.
|
|
|
|
<DT><I>Fix shake cannot be used with minimization</I>
|
|
|
|
<DD>Cannot use fix shake while doing an energy minimization since
|
|
it turns off bonds that should contribute to the energy.
|
|
|
|
<DT><I>Fix spring couple group ID does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix store/state compute array is accessed out-of-range</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix store/state compute does not calculate a per-atom array</I>
|
|
|
|
<DD>The compute calculates a per-atom vector.
|
|
|
|
<DT><I>Fix store/state compute does not calculate a per-atom vector</I>
|
|
|
|
<DD>The compute calculates a per-atom vector.
|
|
|
|
<DT><I>Fix store/state compute does not calculate per-atom values</I>
|
|
|
|
<DD>Computes that calculate global or local quantities cannot be used
|
|
with fix store/state.
|
|
|
|
<DT><I>Fix store/state fix array is accessed out-of-range</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix store/state fix does not calculate a per-atom array</I>
|
|
|
|
<DD>The fix calculates a per-atom vector.
|
|
|
|
<DT><I>Fix store/state fix does not calculate a per-atom vector</I>
|
|
|
|
<DD>The fix calculates a per-atom array.
|
|
|
|
<DT><I>Fix store/state fix does not calculate per-atom values</I>
|
|
|
|
<DD>Fixes that calculate global or local quantities cannot be used with
|
|
fix store/state.
|
|
|
|
<DT><I>Fix store/state for atom property that isn't allocated</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix store/state variable is not atom-style variable</I>
|
|
|
|
<DD>Only atom-style variables calculate per-atom quantities.
|
|
|
|
<DT><I>Fix temp/berendsen period must be > 0.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix thermal/conductivity swap value must be positive</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix tmd must come after integration fixes</I>
|
|
|
|
<DD>Any fix tmd command must appear in the input script after all time
|
|
integration fixes (nve, nvt, npt). See the fix tmd documentation for
|
|
details.
|
|
|
|
<DT><I>Fix ttm electron temperatures must be > 0.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ttm electronic_density must be > 0.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ttm electronic_specific_heat must be > 0.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ttm electronic_thermal_conductivity must be >= 0.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ttm gamma_p must be > 0.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ttm gamma_s must be >= 0.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ttm number of nodes must be > 0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ttm v_0 must be >= 0.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix used in compute reduce not computed at compatible time</I>
|
|
|
|
<DD>Fixes generate their values on specific timesteps. Compute sum is
|
|
requesting a value on a non-allowed timestep.
|
|
|
|
<DT><I>Fix viscosity swap value must be positive</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix viscosity vtarget value must be positive</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix wall cutoff <= 0.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix wall/colloid cannot be used with atom attribute diameter</I>
|
|
|
|
<DD>Only finite-size particles defined by the shape command can be used.
|
|
|
|
<DT><I>Fix wall/colloid requires atom attribute shape</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix wall/colloid requires extended particles</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix wall/colloid requires spherical particles</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix wall/gran is incompatible with Pair style</I>
|
|
|
|
<DD>Must use a granular pair style to define the parameters needed for
|
|
this fix.
|
|
|
|
<DT><I>Fix wall/gran requires atom attributes radius, omega, torque</I>
|
|
|
|
<DD>The atom style defined does not have these attributes.
|
|
|
|
<DT><I>Fix wall/region colloid cannot be used with atom attribute diameter</I>
|
|
|
|
<DD>Only finite-size particles defined by the shape command can be used.
|
|
|
|
<DT><I>Fix wall/region colloid requires atom attribute shape</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix wall/region colloid requires extended particles</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix wall/region colloid requires spherical particles</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix wall/region cutoff <= 0.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix_modify order must be 3 or 5</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix_modify pressure ID does not compute pressure</I>
|
|
|
|
<DD>The compute ID assigned to the fix must compute pressure.
|
|
|
|
<DT><I>Fix_modify temperature ID does not compute temperature</I>
|
|
|
|
<DD>The compute ID assigned to the fix must compute temperature.
|
|
|
|
<DT><I>Found no restart file matching pattern</I>
|
|
|
|
<DD>When using a "*" in the restart file name, no matching file was found.
|
|
|
|
<DT><I>Gravity changed since fix pour was created</I>
|
|
|
|
<DD>Gravity must be static and not dynamic for use with fix pour.
|
|
|
|
<DT><I>Gravity must point in -y to use with fix pour in 2d</I>
|
|
|
|
<DD>Gravity must be pointing "down" in a 2d box.
|
|
|
|
<DT><I>Gravity must point in -z to use with fix pour in 3d</I>
|
|
|
|
<DD>Gravity must be pointing "down" in a 3d box, i.e. theta = 180.0.
|
|
|
|
<DT><I>Group ID does not exist</I>
|
|
|
|
<DD>A group ID used in the group command does not exist.
|
|
|
|
<DT><I>Group ID in variable formula does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Group command before simulation box is defined</I>
|
|
|
|
<DD>The group command cannot be used before a read_data, read_restart, or
|
|
create_box command.
|
|
|
|
<DT><I>Group region ID does not exist</I>
|
|
|
|
<DD>A region ID used in the group command does not exist.
|
|
|
|
<DT><I>Illegal ... command</I>
|
|
|
|
<DD>Self-explanatory. Check the input script syntax and compare to the
|
|
documentation for the command. You can use -echo screen as a
|
|
command-line option when running LAMMPS to see the offending line.
|
|
|
|
<DT><I>Illegal COMB parameter</I>
|
|
|
|
<DD>One or more of the coefficients defined in the potential file is
|
|
invalid.
|
|
|
|
<DT><I>Illegal Stillinger-Weber parameter</I>
|
|
|
|
<DD>One or more of the coefficients defined in the potential file is
|
|
invalid.
|
|
|
|
<DT><I>Illegal Tersoff parameter</I>
|
|
|
|
<DD>One or more of the coefficients defined in the potential file is
|
|
invalid.
|
|
|
|
<DT><I>Illegal chemical element names</I>
|
|
|
|
<DD>The name is too long to be a chemical element.
|
|
|
|
<DT><I>Illegal number of angle table entries</I>
|
|
|
|
<DD>There must be at least 2 table entries.
|
|
|
|
<DT><I>Illegal number of bond table entries</I>
|
|
|
|
<DD>There must be at least 2 table entries.
|
|
|
|
<DT><I>Illegal number of pair table entries</I>
|
|
|
|
<DD>There must be at least 2 table entries.
|
|
|
|
<DT><I>Illegal simulation box</I>
|
|
|
|
<DD>The lower bound of the simulation box is greater than the upper bound.
|
|
|
|
<DT><I>Improper atom missing in delete_bonds</I>
|
|
|
|
<DD>The delete_bonds command cannot find one or more atoms in a particular
|
|
improper on a particular processor. The pairwise cutoff is too short
|
|
or the atoms are too far apart to make a valid improper.
|
|
|
|
<DT><I>Improper atom missing in set command</I>
|
|
|
|
<DD>The set command cannot find one or more atoms in a particular improper
|
|
on a particular processor. The pairwise cutoff is too short or the
|
|
atoms are too far apart to make a valid improper.
|
|
|
|
<DT><I>Improper atoms %d %d %d %d missing on proc %d at step %d</I>
|
|
|
|
<DD>One or more of 4 atoms needed to compute a particular improper are
|
|
missing on this processor. Typically this is because the pairwise
|
|
cutoff is set too short or the improper has blown apart and an atom is
|
|
too far away.
|
|
|
|
<DT><I>Improper coeff for hybrid has invalid style</I>
|
|
|
|
<DD>Improper style hybrid uses another improper style as one of its
|
|
coefficients. The improper style used in the improper_coeff command
|
|
or read from a restart file is not recognized.
|
|
|
|
<DT><I>Improper coeffs are not set</I>
|
|
|
|
<DD>No improper coefficients have been assigned in the data file or via
|
|
the improper_coeff command.
|
|
|
|
<DT><I>Improper style hybrid cannot have hybrid as an argument</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Improper style hybrid cannot have none as an argument</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Improper style hybrid cannot use same improper style twice</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Improper_coeff command before improper_style is defined</I>
|
|
|
|
<DD>Coefficients cannot be set in the data file or via the improper_coeff
|
|
command until an improper_style has been assigned.
|
|
|
|
<DT><I>Improper_coeff command before simulation box is defined</I>
|
|
|
|
<DD>The improper_coeff command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
<DT><I>Improper_coeff command when no impropers allowed</I>
|
|
|
|
<DD>The chosen atom style does not allow for impropers to be defined.
|
|
|
|
<DT><I>Improper_style command when no impropers allowed</I>
|
|
|
|
<DD>The chosen atom style does not allow for impropers to be defined.
|
|
|
|
<DT><I>Impropers assigned incorrectly</I>
|
|
|
|
<DD>Impropers read in from the data file were not assigned correctly to
|
|
atoms. This means there is something invalid about the topology
|
|
definitions.
|
|
|
|
<DT><I>Impropers defined but no improper types</I>
|
|
|
|
<DD>The data file header lists improper but no improper types.
|
|
|
|
<DT><I>Inconsistent iparam/jparam values in fix bond/create command</I>
|
|
|
|
<DD>If itype and jtype are the same, then their maxbond and newtype
|
|
settings must also be the same.
|
|
|
|
<DT><I>Incorrect args for angle coefficients</I>
|
|
|
|
<DD>Self-explanatory. Check the input script or data file.
|
|
|
|
<DT><I>Incorrect args for bond coefficients</I>
|
|
|
|
<DD>Self-explanatory. Check the input script or data file.
|
|
|
|
<DT><I>Incorrect args for dihedral coefficients</I>
|
|
|
|
<DD>Self-explanatory. Check the input script or data file.
|
|
|
|
<DT><I>Incorrect args for improper coefficients</I>
|
|
|
|
<DD>Self-explanatory. Check the input script or data file.
|
|
|
|
<DT><I>Incorrect args for pair coefficients</I>
|
|
|
|
<DD>Self-explanatory. Check the input script or data file.
|
|
|
|
<DT><I>Incorrect args in pair_style command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Incorrect atom format in data file</I>
|
|
|
|
<DD>Number of values per atom line in the data file is not consistent with
|
|
the atom style.
|
|
|
|
<DT><I>Incorrect boundaries with slab Ewald</I>
|
|
|
|
<DD>Must have periodic x,y dimensions and non-periodic z dimension to use
|
|
2d slab option with Ewald.
|
|
|
|
<DT><I>Incorrect boundaries with slab PPPM</I>
|
|
|
|
<DD>Must have periodic x,y dimensions and non-periodic z dimension to use
|
|
2d slab option with PPPM.
|
|
|
|
<DT><I>Incorrect element names in EAM potential file</I>
|
|
|
|
<DD>The element names in the EAM file do not match those requested.
|
|
|
|
<DT><I>Incorrect format in COMB potential file</I>
|
|
|
|
<DD>Incorrect number of words per line in the potential file.
|
|
|
|
<DT><I>Incorrect format in MEAM potential file</I>
|
|
|
|
<DD>Incorrect number of words per line in the potential file.
|
|
|
|
<DT><I>Incorrect format in Stillinger-Weber potential file</I>
|
|
|
|
<DD>Incorrect number of words per line in the potential file.
|
|
|
|
<DT><I>Incorrect format in TMD target file</I>
|
|
|
|
<DD>Format of file read by fix tmd command is incorrect.
|
|
|
|
<DT><I>Incorrect format in Tersoff potential file</I>
|
|
|
|
<DD>Incorrect number of words per line in the potential file.
|
|
|
|
<DT><I>Incorrect multiplicity arg for dihedral coefficients</I>
|
|
|
|
<DD>Self-explanatory. Check the input script or data file.
|
|
|
|
<DT><I>Incorrect sign arg for dihedral coefficients</I>
|
|
|
|
<DD>Self-explanatory. Check the input script or data file.
|
|
|
|
<DT><I>Incorrect velocity format in data file</I>
|
|
|
|
<DD>Each atom style defines a format for the Velocity section
|
|
of the data file. The read-in lines do not match.
|
|
|
|
<DT><I>Incorrect weight arg for dihedral coefficients</I>
|
|
|
|
<DD>Self-explanatory. Check the input script or data file.
|
|
|
|
<DT><I>Index between variable brackets must be positive</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Indexed per-atom vector in variable formula without atom map</I>
|
|
|
|
<DD>Accessing a value from an atom vector requires the ability to lookup
|
|
an atom index, which is provided by an atom map. An atom map does not
|
|
exist (by default) for non-molecular problems. Using the atom_modify
|
|
map command will force an atom map to be created.
|
|
|
|
<DT><I>Induced tilt by displace_box is too large</I>
|
|
|
|
<DD>The final tilt value must be between -1/2 and 1/2 of the perpendicular
|
|
box length.
|
|
|
|
<DT><I>Initial temperatures not all set in fix ttm</I>
|
|
|
|
<DD>Self-explantory.
|
|
|
|
<DT><I>Input line too long after variable substitution</I>
|
|
|
|
<DD>This is a hard (very large) limit defined in the input.cpp file.
|
|
|
|
<DT><I>Input line too long: %s</I>
|
|
|
|
<DD>This is a hard (very large) limit defined in the input.cpp file.
|
|
|
|
<DT><I>Insertion region extends outside simulation box</I>
|
|
|
|
<DD>Region specified with fix pour command extends outside the global
|
|
simulation box.
|
|
|
|
<DT><I>Insufficient Jacobi rotations for POEMS body</I>
|
|
|
|
<DD>Eigensolve for rigid body was not sufficiently accurate.
|
|
|
|
<DT><I>Insufficient Jacobi rotations for rigid body</I>
|
|
|
|
<DD>Eigensolve for rigid body was not sufficiently accurate.
|
|
|
|
<DT><I>Invalid REAX atom type</I>
|
|
|
|
<DD>There is a mis-match between LAMMPS atom types and the elements
|
|
listed in the ReaxFF force field file.
|
|
|
|
<DT><I>Invalid angle style</I>
|
|
|
|
<DD>The choice of angle style is unknown.
|
|
|
|
<DT><I>Invalid angle table length</I>
|
|
|
|
<DD>Length must be 2 or greater.
|
|
|
|
<DT><I>Invalid angle type in Angles section of data file</I>
|
|
|
|
<DD>Angle type must be positive integer and within range of specified angle
|
|
types.
|
|
|
|
<DT><I>Invalid angle type index for fix shake</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid atom ID in Angles section of data file</I>
|
|
|
|
<DD>Atom IDs must be positive integers and within range of defined
|
|
atoms.
|
|
|
|
<DT><I>Invalid atom ID in Atoms section of data file</I>
|
|
|
|
<DD>Atom IDs must be positive integers.
|
|
|
|
<DT><I>Invalid atom ID in Bonds section of data file</I>
|
|
|
|
<DD>Atom IDs must be positive integers and within range of defined
|
|
atoms.
|
|
|
|
<DT><I>Invalid atom ID in Dihedrals section of data file</I>
|
|
|
|
<DD>Atom IDs must be positive integers and within range of defined
|
|
atoms.
|
|
|
|
<DT><I>Invalid atom ID in Impropers section of data file</I>
|
|
|
|
<DD>Atom IDs must be positive integers and within range of defined
|
|
atoms.
|
|
|
|
<DT><I>Invalid atom ID in Velocities section of data file</I>
|
|
|
|
<DD>Atom IDs must be positive integers and within range of defined
|
|
atoms.
|
|
|
|
<DT><I>Invalid atom mass for fix shake</I>
|
|
|
|
<DD>Mass specified in fix shake command must be > 0.0.
|
|
|
|
<DT><I>Invalid atom style</I>
|
|
|
|
<DD>The choice of atom style is unknown.
|
|
|
|
<DT><I>Invalid atom type in Atoms section of data file</I>
|
|
|
|
<DD>Atom types must range from 1 to specified # of types.
|
|
|
|
<DT><I>Invalid atom type in create_atoms command</I>
|
|
|
|
<DD>The create_box command specified the range of valid atom types.
|
|
An invalid type is being requested.
|
|
|
|
<DT><I>Invalid atom type in fix bond/create command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid atom type in neighbor exclusion list</I>
|
|
|
|
<DD>Atom types must range from 1 to Ntypes inclusive.
|
|
|
|
<DT><I>Invalid atom type index for fix shake</I>
|
|
|
|
<DD>Atom types must range from 1 to Ntypes inclusive.
|
|
|
|
<DT><I>Invalid atom types in pair_write command</I>
|
|
|
|
<DD>Atom types must range from 1 to Ntypes inclusive.
|
|
|
|
<DT><I>Invalid atom vector in variable formula</I>
|
|
|
|
<DD>The atom vector is not recognized.
|
|
|
|
<DT><I>Invalid attribute in dump custom command</I>
|
|
|
|
<DD>Self-explantory.
|
|
|
|
<DT><I>Invalid attribute in dump local command</I>
|
|
|
|
<DD>Self-explantory.
|
|
|
|
<DT><I>Invalid attribute in dump modify command</I>
|
|
|
|
<DD>Self-explantory.
|
|
|
|
<DT><I>Invalid bond style</I>
|
|
|
|
<DD>The choice of bond style is unknown.
|
|
|
|
<DT><I>Invalid bond table length</I>
|
|
|
|
<DD>Length must be 2 or greater.
|
|
|
|
<DT><I>Invalid bond type in Bonds section of data file</I>
|
|
|
|
<DD>Bond type must be positive integer and within range of specified bond
|
|
types.
|
|
|
|
<DT><I>Invalid bond type in fix bond/break command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid bond type in fix bond/create command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid bond type index for fix shake</I>
|
|
|
|
<DD>Self-explanatory. Check the fix shake command in the input script.
|
|
|
|
<DT><I>Invalid coeffs for this angle style</I>
|
|
|
|
<DD>Cannot set class 2 coeffs in data file for this angle style.
|
|
|
|
<DT><I>Invalid coeffs for this dihedral style</I>
|
|
|
|
<DD>Cannot set class 2 coeffs in data file for this dihedral style.
|
|
|
|
<DT><I>Invalid coeffs for this improper style</I>
|
|
|
|
<DD>Cannot set class 2 coeffs in data file for this improper style.
|
|
|
|
<DT><I>Invalid command-line argument</I>
|
|
|
|
<DD>One or more command-line arguments is invalid. Check the syntax of
|
|
the command you are using to launch LAMMPS.
|
|
|
|
<DT><I>Invalid compute ID in variable formula</I>
|
|
|
|
<DD>The compute is not recognized.
|
|
|
|
<DT><I>Invalid compute style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid cutoff in communicate command</I>
|
|
|
|
<DD>Specified cutoff must be >= 0.0.
|
|
|
|
<DT><I>Invalid cutoffs in pair_write command</I>
|
|
|
|
<DD>Inner cutoff must be larger than 0.0 and less than outer cutoff.
|
|
|
|
<DT><I>Invalid d1 or d2 value for pair colloid coeff</I>
|
|
|
|
<DD>Neither d1 or d2 can be < 0.
|
|
|
|
<DT><I>Invalid data file section: Angle Coeffs</I>
|
|
|
|
<DD>Atom style does not allow angles.
|
|
|
|
<DT><I>Invalid data file section: AngleAngle Coeffs</I>
|
|
|
|
<DD>Atom style does not allow impropers.
|
|
|
|
<DT><I>Invalid data file section: AngleAngleTorsion Coeffs</I>
|
|
|
|
<DD>Atom style does not allow dihedrals.
|
|
|
|
<DT><I>Invalid data file section: AngleTorsion Coeffs</I>
|
|
|
|
<DD>Atom style does not allow dihedrals.
|
|
|
|
<DT><I>Invalid data file section: Angles</I>
|
|
|
|
<DD>Atom style does not allow angles.
|
|
|
|
<DT><I>Invalid data file section: Bond Coeffs</I>
|
|
|
|
<DD>Atom style does not allow bonds.
|
|
|
|
<DT><I>Invalid data file section: BondAngle Coeffs</I>
|
|
|
|
<DD>Atom style does not allow angles.
|
|
|
|
<DT><I>Invalid data file section: BondBond Coeffs</I>
|
|
|
|
<DD>Atom style does not allow angles.
|
|
|
|
<DT><I>Invalid data file section: BondBond13 Coeffs</I>
|
|
|
|
<DD>Atom style does not allow dihedrals.
|
|
|
|
<DT><I>Invalid data file section: Bonds</I>
|
|
|
|
<DD>Atom style does not allow bonds.
|
|
|
|
<DT><I>Invalid data file section: Dihedral Coeffs</I>
|
|
|
|
<DD>Atom style does not allow dihedrals.
|
|
|
|
<DT><I>Invalid data file section: Dihedrals</I>
|
|
|
|
<DD>Atom style does not allow dihedrals.
|
|
|
|
<DT><I>Invalid data file section: EndBondTorsion Coeffs</I>
|
|
|
|
<DD>Atom style does not allow dihedrals.
|
|
|
|
<DT><I>Invalid data file section: Improper Coeffs</I>
|
|
|
|
<DD>Atom style does not allow impropers.
|
|
|
|
<DT><I>Invalid data file section: Impropers</I>
|
|
|
|
<DD>Atom style does not allow impropers.
|
|
|
|
<DT><I>Invalid data file section: MiddleBondTorsion Coeffs</I>
|
|
|
|
<DD>Atom style does not allow dihedrals.
|
|
|
|
<DT><I>Invalid density in Atoms section of data file</I>
|
|
|
|
<DD>Density value cannot be <= 0.0.
|
|
|
|
<DT><I>Invalid dihedral style</I>
|
|
|
|
<DD>The choice of dihedral style is unknown.
|
|
|
|
<DT><I>Invalid dihedral type in Dihedrals section of data file</I>
|
|
|
|
<DD>Dihedral type must be positive integer and within range of specified
|
|
dihedral types.
|
|
|
|
<DT><I>Invalid dipole line in data file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid dipole value</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid dump dcd filename</I>
|
|
|
|
<DD>Filenames used with the dump dcd style cannot be binary or compressed
|
|
or cause multiple files to be written.
|
|
|
|
<DT><I>Invalid dump frequency</I>
|
|
|
|
<DD>Dump frequency must be 1 or greater.
|
|
|
|
<DT><I>Invalid dump style</I>
|
|
|
|
<DD>The choice of dump style is unknown.
|
|
|
|
<DT><I>Invalid dump xtc filename</I>
|
|
|
|
<DD>Filenames used with the dump xtc style cannot be binary or compressed
|
|
or cause multiple files to be written.
|
|
|
|
<DT><I>Invalid dump xyz filename</I>
|
|
|
|
<DD>Filenames used with the dump xyz style cannot be binary or cause files
|
|
to be written by each processor.
|
|
|
|
<DT><I>Invalid dump_modify threshhold operator</I>
|
|
|
|
<DD>Operator keyword used for threshold specification in not recognized.
|
|
|
|
<DT><I>Invalid fix ID in variable formula</I>
|
|
|
|
<DD>The fix is not recognized.
|
|
|
|
<DT><I>Invalid fix ave/time off column</I>
|
|
|
|
<DD>Self-explantory.
|
|
|
|
<DT><I>Invalid fix box/relax command for a 2d simulation</I>
|
|
|
|
<DD>Fix box/relax styles involving the z dimension cannot be used in
|
|
a 2d simulation.
|
|
|
|
<DT><I>Invalid fix box/relax command pressure settings</I>
|
|
|
|
<DD>If multiple dimensions are coupled, those dimensions must be specified.
|
|
|
|
<DT><I>Invalid fix box/relax pressure settings</I>
|
|
|
|
<DD>Settings for coupled dimensions must be the same.
|
|
|
|
<DT><I>Invalid fix nvt/npt/nph command for a 2d simulation</I>
|
|
|
|
<DD>Cannot control z dimension in a 2d model.
|
|
|
|
<DT><I>Invalid fix nvt/npt/nph command pressure settings</I>
|
|
|
|
<DD>If multiple dimensions are coupled, those dimensions must be
|
|
specified.
|
|
|
|
<DT><I>Invalid fix nvt/npt/nph pressure settings</I>
|
|
|
|
<DD>Settings for coupled dimensions must be the same.
|
|
|
|
<DT><I>Invalid fix press/berendsen for a 2d simulation</I>
|
|
|
|
<DD>The z component of pressure cannot be controlled for a 2d model.
|
|
|
|
<DT><I>Invalid fix press/berendsen pressure settings</I>
|
|
|
|
<DD>Settings for coupled dimensions must be the same.
|
|
|
|
<DT><I>Invalid fix style</I>
|
|
|
|
<DD>The choice of fix style is unknown.
|
|
|
|
<DT><I>Invalid flag in force field section of restart file</I>
|
|
|
|
<DD>Unrecognized entry in restart file.
|
|
|
|
<DT><I>Invalid flag in header section of restart file</I>
|
|
|
|
<DD>Unrecognized entry in restart file.
|
|
|
|
<DT><I>Invalid flag in type arrays section of restart file</I>
|
|
|
|
<DD>Unrecognized entry in restart file.
|
|
|
|
<DT><I>Invalid frequency in temper command</I>
|
|
|
|
<DD>Nevery must be > 0.
|
|
|
|
<DT><I>Invalid group ID in neigh_modify command</I>
|
|
|
|
<DD>A group ID used in the neigh_modify command does not exist.
|
|
|
|
<DT><I>Invalid group function in variable formula</I>
|
|
|
|
<DD>Group function is not recognized.
|
|
|
|
<DT><I>Invalid group in communicate command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid improper style</I>
|
|
|
|
<DD>The choice of improper style is unknown.
|
|
|
|
<DT><I>Invalid improper type in Impropers section of data file</I>
|
|
|
|
<DD>Improper type must be positive integer and within range of specified
|
|
improper types.
|
|
|
|
<DT><I>Invalid keyword in angle table parameters</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid keyword in bond table parameters</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid keyword in compute angle/local command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid keyword in compute bond/local command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid keyword in compute dihedral/local command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid keyword in compute improper/local command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid keyword in compute pair/local command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid keyword in compute property/atom command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid keyword in compute property/local command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid keyword in compute property/molecule command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid keyword in dump cfg command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid keyword in pair table parameters</I>
|
|
|
|
<DD>Keyword used in list of table parameters is not recognized.
|
|
|
|
<DT><I>Invalid keyword in thermo_style custom command</I>
|
|
|
|
<DD>One or more specified keywords are not recognized.
|
|
|
|
<DT><I>Invalid kspace style</I>
|
|
|
|
<DD>The choice of kspace style is unknown.
|
|
|
|
<DT><I>Invalid mass line in data file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid mass value</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid math function in variable formula</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid math/group/special function in variable formula</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid natoms for dump dcd</I>
|
|
|
|
<DD>Natoms is initially 0 which is not valid for the dump dcd style.
|
|
Natoms must be constant for the duration of the simulation.
|
|
|
|
<DT><I>Invalid natoms for dump xtc</I>
|
|
|
|
<DD>Natoms is initially 0 which is not valid for the dump xtc style.
|
|
|
|
<DT><I>Invalid natoms for dump xyz</I>
|
|
|
|
<DD>Natoms is initially 0 which is not valid for the dump xyz style.
|
|
|
|
<DT><I>Invalid option in lattice command for non-custom style</I>
|
|
|
|
<DD>Certain lattice keywords are not supported unless the
|
|
lattice style is "custom".
|
|
|
|
<DT><I>Invalid order of forces within respa levels</I>
|
|
|
|
<DD>For respa, ordering of force computations within respa levels must
|
|
obey certain rules. E.g. bonds cannot be compute less frequently than
|
|
angles, pairwise forces cannot be computed less frequently than
|
|
kspace, etc.
|
|
|
|
<DT><I>Invalid pair style</I>
|
|
|
|
<DD>The choice of pair style is unknown.
|
|
|
|
<DT><I>Invalid pair table cutoff</I>
|
|
|
|
<DD>Cutoffs in pair_coeff command are not valid with read-in pair table.
|
|
|
|
<DT><I>Invalid pair table length</I>
|
|
|
|
<DD>Length of read-in pair table is invalid
|
|
|
|
<DT><I>Invalid radius in Atoms section of data file</I>
|
|
|
|
<DD>Radius must be >= 0.0.
|
|
|
|
<DT><I>Invalid random number seed in fix ttm command</I>
|
|
|
|
<DD>Random number seed must be > 0.
|
|
|
|
<DT><I>Invalid random number seed in set command</I>
|
|
|
|
<DD>Random number seed must be > 0.
|
|
|
|
<DT><I>Invalid region in group function in variable formula</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid region style</I>
|
|
|
|
<DD>The choice of region style is unknown.
|
|
|
|
<DT><I>Invalid replace values in compute reduce</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid seed for Marsaglia random # generator</I>
|
|
|
|
<DD>The initial seed for this random number generator must be a positive
|
|
integer less than or equal to 900 million.
|
|
|
|
<DT><I>Invalid seed for Park random # generator</I>
|
|
|
|
<DD>The initial seed for this random number generator must be a positive
|
|
integer.
|
|
|
|
<DT><I>Invalid shape line in data file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid shape line in data file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid shape value</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid shear direction for fix wall/gran</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid special function in variable formula</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid style in pair_write command</I>
|
|
|
|
<DD>Self-explanatory. Check the input script.
|
|
|
|
<DT><I>Invalid syntax in variable formula</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid t_event in prd command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid thermo keyword in variable formula</I>
|
|
|
|
<DD>The keyword is not recognized.
|
|
|
|
<DT><I>Invalid type for dipole set</I>
|
|
|
|
<DD>Dipole command must set a type from 1-N where N is the number of atom
|
|
types.
|
|
|
|
<DT><I>Invalid type for mass set</I>
|
|
|
|
<DD>Mass command must set a type from 1-N where N is the number of atom
|
|
types.
|
|
|
|
<DT><I>Invalid type for shape set</I>
|
|
|
|
<DD>Atom type is out of bounds.
|
|
|
|
<DT><I>Invalid value in set command</I>
|
|
|
|
<DD>The value specified for the setting is invalid, likely because it is
|
|
too small or too large.
|
|
|
|
<DT><I>Invalid variable evaluation in variable formula</I>
|
|
|
|
<DD>A variable used in a formula could not be evaluated.
|
|
|
|
<DT><I>Invalid variable in next command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid variable name in variable formula</I>
|
|
|
|
<DD>Variable name is not recognized.
|
|
|
|
<DT><I>Invalid variable name</I>
|
|
|
|
<DD>Variable name used in an input script line is invalid.
|
|
|
|
<DT><I>Invalid variable style with next command</I>
|
|
|
|
<DD>Variable styles <I>equal</I> and <I>world</I> cannot be used in a next
|
|
command.
|
|
|
|
<DT><I>Invalid wiggle direction for fix wall/gran</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invoked angle equil angle on angle style none</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invoked angle single on angle style none</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invoked bond equil distance on bond style none</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invoked bond single on bond style none</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invoked pair single on pair style none</I>
|
|
|
|
<DD>A command (e.g. a dump) attempted to invoke the single() function on a
|
|
pair style none, which is illegal. You are probably attempting to
|
|
compute per-atom quantities with an undefined pair style.
|
|
|
|
<DT><I>KSpace style has not yet been set</I>
|
|
|
|
<DD>Cannot use kspace_modify command until a kspace style is set.
|
|
|
|
<DT><I>KSpace style is incompatible with Pair style</I>
|
|
|
|
<DD>Setting a kspace style requires that a pair style with a long-range
|
|
Coulombic component be selected.
|
|
|
|
<DT><I>Keyword %s in MEAM parameter file not recognized</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Kspace style requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have these attributes.
|
|
|
|
<DT><I>Label wasn't found in input script</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Lattice orient vectors are not orthogonal</I>
|
|
|
|
<DD>The three specified lattice orientation vectors must be mutually
|
|
orthogonal.
|
|
|
|
<DT><I>Lattice orient vectors are not right-handed</I>
|
|
|
|
<DD>The three specified lattice orientation vectors must create a
|
|
right-handed coordinate system such that a1 cross a2 = a3.
|
|
|
|
<DT><I>Lattice primitive vectors are collinear</I>
|
|
|
|
<DD>The specified lattice primitive vectors do not for a unit cell with
|
|
non-zero volume.
|
|
|
|
<DT><I>Lattice settings are not compatible with 2d simulation</I>
|
|
|
|
<DD>One or more of the specified lattice vectors has a non-zero z
|
|
component.
|
|
|
|
<DT><I>Lattice spacings are invalid</I>
|
|
|
|
<DD>Each x,y,z spacing must be > 0.
|
|
|
|
<DT><I>Lattice style incompatible with simulation dimension</I>
|
|
|
|
<DD>2d simulation can use sq, sq2, or hex lattice. 3d simulation can use
|
|
sc, bcc, or fcc lattice.
|
|
|
|
<DT><I>Log of zero/negative value in variable formula</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Lost atoms via displace_atoms: original %.15g current %.15g</I>
|
|
|
|
<DD>The displace_atoms command lost one or more atoms.
|
|
|
|
<DT><I>Lost atoms via displace_box: original %.15g current %.15g</I>
|
|
|
|
<DD>The displace_box command lost one or more atoms.
|
|
|
|
<DT><I>Lost atoms: original %.15g current %.15g</I>
|
|
|
|
<DD>A thermodynamic computation has detected lost atoms.
|
|
|
|
<DT><I>MEAM library error %d</I>
|
|
|
|
<DD>A call to the MEAM Fortran library returned an error.
|
|
|
|
<DT><I>Mass command before simulation box is defined</I>
|
|
|
|
<DD>The mass command cannot be used before a read_data, read_restart, or
|
|
create_box command.
|
|
|
|
<DT><I>Min_style command before simulation box is defined</I>
|
|
|
|
<DD>The min_style command cannot be used before a read_data, read_restart,
|
|
or create_box command.
|
|
|
|
<DT><I>Minimization could not find thermo_pe compute</I>
|
|
|
|
<DD>This compute is created by the thermo command. It must have been
|
|
explicitly deleted by a uncompute command.
|
|
|
|
<DT><I>Minimize command before simulation box is defined</I>
|
|
|
|
<DD>The minimize command cannot be used before a read_data, read_restart,
|
|
or create_box command.
|
|
|
|
<DT><I>Mismatched brackets in variable</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Mismatched compute in variable formula</I>
|
|
|
|
<DD>A compute is referenced incorrectly or a compute that produces per-atom
|
|
values is used in an equal-style variable formula.
|
|
|
|
<DT><I>Mismatched fix in variable formula</I>
|
|
|
|
<DD>A fix is referenced incorrectly or a fix that produces per-atom
|
|
values is used in an equal-style variable formula.
|
|
|
|
<DT><I>Mismatched variable in variable formula</I>
|
|
|
|
<DD>A variable is referenced incorrectly or an atom-style variable that
|
|
produces per-atom values is used in an equal-style variable
|
|
formula.
|
|
|
|
<DT><I>Molecule count changed in compute com/molecule</I>
|
|
|
|
<DD>Number of molecules must remain constant over time.
|
|
|
|
<DT><I>Molecule count changed in compute gyration/molecule</I>
|
|
|
|
<DD>Number of molecules must remain constant over time.
|
|
|
|
<DT><I>Molecule count changed in compute msd/molecule</I>
|
|
|
|
<DD>Number of molecules must remain constant over time.
|
|
|
|
<DT><I>Molecule count changed in compute property/molecule</I>
|
|
|
|
<DD>Number of molecules must remain constant over time.
|
|
|
|
<DT><I>More than one fix deform</I>
|
|
|
|
<DD>Only one fix deform can be defined at a time.
|
|
|
|
<DT><I>More than one fix freeze</I>
|
|
|
|
<DD>Only one of these fixes can be defined, since the granular pair
|
|
potentials access it.
|
|
|
|
<DT><I>More than one fix shake</I>
|
|
|
|
<DD>Only one fix shake can be defined.
|
|
|
|
<DT><I>Must define angle_style before Angle Coeffs</I>
|
|
|
|
<DD>Must use an angle_style command before reading a data file that
|
|
defines Angle Coeffs.
|
|
|
|
<DT><I>Must define angle_style before BondAngle Coeffs</I>
|
|
|
|
<DD>Must use an angle_style command before reading a data file that
|
|
defines Angle Coeffs.
|
|
|
|
<DT><I>Must define angle_style before BondBond Coeffs</I>
|
|
|
|
<DD>Must use an angle_style command before reading a data file that
|
|
defines Angle Coeffs.
|
|
|
|
<DT><I>Must define bond_style before Bond Coeffs</I>
|
|
|
|
<DD>Must use a bond_style command before reading a data file that
|
|
defines Bond Coeffs.
|
|
|
|
<DT><I>Must define dihedral_style before AngleAngleTorsion Coeffs</I>
|
|
|
|
<DD>Must use a dihedral_style command before reading a data file that
|
|
defines AngleAngleTorsion Coeffs.
|
|
|
|
<DT><I>Must define dihedral_style before AngleTorsion Coeffs</I>
|
|
|
|
<DD>Must use a dihedral_style command before reading a data file that
|
|
defines AngleTorsion Coeffs.
|
|
|
|
<DT><I>Must define dihedral_style before BondBond13 Coeffs</I>
|
|
|
|
<DD>Must use a dihedral_style command before reading a data file that
|
|
defines BondBond13 Coeffs.
|
|
|
|
<DT><I>Must define dihedral_style before Dihedral Coeffs</I>
|
|
|
|
<DD>Must use a dihedral_style command before reading a data file that
|
|
defines Dihedral Coeffs.
|
|
|
|
<DT><I>Must define dihedral_style before EndBondTorsion Coeffs</I>
|
|
|
|
<DD>Must use a dihedral_style command before reading a data file that
|
|
defines EndBondTorsion Coeffs.
|
|
|
|
<DT><I>Must define dihedral_style before MiddleBondTorsion Coeffs</I>
|
|
|
|
<DD>Must use a dihedral_style command before reading a data file that
|
|
defines MiddleBondTorsion Coeffs.
|
|
|
|
<DT><I>Must define improper_style before AngleAngle Coeffs</I>
|
|
|
|
<DD>Must use an improper_style command before reading a data file that
|
|
defines AngleAngle Coeffs.
|
|
|
|
<DT><I>Must define improper_style before Improper Coeffs</I>
|
|
|
|
<DD>Must use an improper_style command before reading a data file that
|
|
defines Improper Coeffs.
|
|
|
|
<DT><I>Must define pair_style before Pair Coeffs</I>
|
|
|
|
<DD>Must use a pair_style command before reading a data file that defines
|
|
Pair Coeffs.
|
|
|
|
<DT><I>Must have more than one processor partition to temper</I>
|
|
|
|
<DD>Cannot use the temper command with only one processor partition. Use
|
|
the -partition command-line option.
|
|
|
|
<DT><I>Must read Atoms before Angles</I>
|
|
|
|
<DD>The Atoms section of a data file must come before an Angles section.
|
|
|
|
<DT><I>Must read Atoms before Bonds</I>
|
|
|
|
<DD>The Atoms section of a data file must come before a Bonds section.
|
|
|
|
<DT><I>Must read Atoms before Dihedrals</I>
|
|
|
|
<DD>The Atoms section of a data file must come before a Dihedrals section.
|
|
|
|
<DT><I>Must read Atoms before Impropers</I>
|
|
|
|
<DD>The Atoms section of a data file must come before an Impropers
|
|
section.
|
|
|
|
<DT><I>Must read Atoms before Velocities</I>
|
|
|
|
<DD>The Atoms section of a data file must come before a Velocities
|
|
section.
|
|
|
|
<DT><I>Must set both respa inner and outer</I>
|
|
|
|
<DD>Cannot use just the inner or outer option with respa without using the
|
|
other.
|
|
|
|
<DT><I>Must specify a region in fix deposit</I>
|
|
|
|
<DD>The region keyword must be specified with this fix.
|
|
|
|
<DT><I>Must specify a region in fix pour</I>
|
|
|
|
<DD>The region keyword must be specified with this fix.
|
|
|
|
<DT><I>Must use -in switch with multiple partitions</I>
|
|
|
|
<DD>A multi-partition simulation cannot read the input script from stdin.
|
|
The -in command-line option must be used to specify a file.
|
|
|
|
<DT><I>Must use a block or cylinder region with fix pour</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Must use a block region with fix pour for 2d simulations</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Must use a bond style with TIP4P potential</I>
|
|
|
|
<DD>TIP4P potentials assume bond lengths in water are constrained
|
|
by a fix shake command.
|
|
|
|
<DT><I>Must use a molecular atom style with fix poems molecule</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Must use a molecular atom style with fix rigid molecule</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Must use a z-axis cylinder with fix pour</I>
|
|
|
|
<DD>The axis of the cylinder region used with the fix pour command must
|
|
be oriented along the z dimension.
|
|
|
|
<DT><I>Must use an angle style with TIP4P potential</I>
|
|
|
|
<DD>TIP4P potentials assume angles in water are constrained by a fix shake
|
|
command.
|
|
|
|
<DT><I>Must use atom style with molecule IDs with fix bond/swap</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Must use charged atom style with fix efield</I>
|
|
|
|
<DD>The atom style being used does not allow atoms to have assigned
|
|
charges. Hence it will not work with this fix which generates a force
|
|
due to an E-field acting on charge.
|
|
|
|
<DT><I>Must use molecular atom style with neigh_modify exclude molecule</I>
|
|
|
|
<DD>The atom style must define a molecule ID to use the exclude
|
|
option.
|
|
|
|
<DT><I>Must use pair_style comb with fix qeq/comb</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Must use variable energy with fix addforce</I>
|
|
|
|
<DD>Must define an energy vartiable when applyting a dynamic
|
|
force during minimization.
|
|
|
|
<DT><I>Needed topology not in data file</I>
|
|
|
|
<DD>The header of the data file indicated that bonds or angles or
|
|
dihedrals or impropers would be included, but they were not present.
|
|
|
|
<DT><I>Neigh_modify include group != atom_modify first group</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Neighbor delay must be 0 or multiple of every setting</I>
|
|
|
|
<DD>The delay and every parameters set via the neigh_modify command are
|
|
inconsistent. If the delay setting is non-zero, then it must be a
|
|
multiple of the every setting.
|
|
|
|
<DT><I>Neighbor list overflow, boost neigh_modify one or page</I>
|
|
|
|
<DD>There are too many neighbors of a single atom. Use the neigh_modify
|
|
command to increase the neighbor page size and the max number of
|
|
neighbors allowed for one atom.
|
|
|
|
<DT><I>Neighbor multi not yet enabled for granular</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Neighbor multi not yet enabled for rRESPA</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Neighbor page size must be >= 10x the one atom setting</I>
|
|
|
|
<DD>This is required to prevent wasting too much memory.
|
|
|
|
<DT><I>New bond exceeded bonds per atom in fix bond/create</I>
|
|
|
|
<DD>See the read_data command for info on setting the "extra bond per
|
|
atom" header value to allow for additional bonds to be formed.
|
|
|
|
<DT><I>New bond exceeded special list size in fix bond/create</I>
|
|
|
|
<DD>See the special_bonds extra command for info on how to leave space in
|
|
the special bonds list to allow for additional bonds to be formed.
|
|
|
|
<DT><I>Newton bond change after simulation box is defined</I>
|
|
|
|
<DD>The newton command cannot be used to change the newton bond value
|
|
after a read_data, read_restart, or create_box command.
|
|
|
|
<DT><I>No angle style is defined for compute angle/local</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>No angles allowed with this atom style</I>
|
|
|
|
<DD>Self-explanatory. Check data file.
|
|
|
|
<DT><I>No atoms in data file</I>
|
|
|
|
<DD>The header of the data file indicated that atoms would be included,
|
|
but they were not present.
|
|
|
|
<DT><I>No basis atoms in lattice</I>
|
|
|
|
<DD>Basis atoms must be defined for lattice style user.
|
|
|
|
<DT><I>No bond style is defined for compute bond/local</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>No bonds allowed with this atom style</I>
|
|
|
|
<DD>Self-explanatory. Check data file.
|
|
|
|
<DT><I>No dihedral style is defined for compute dihedral/local</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>No dihedrals allowed with this atom style</I>
|
|
|
|
<DD>Self-explanatory. Check data file.
|
|
|
|
<DT><I>No dump custom arguments specified</I>
|
|
|
|
<DD>The dump custom command requires that atom quantities be specified to
|
|
output to dump file.
|
|
|
|
<DT><I>No dump local arguments specified</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>No fix gravity defined for fix pour</I>
|
|
|
|
<DD>Cannot add poured particles without gravity to move them.
|
|
|
|
<DT><I>No improper style is defined for compute improper/local</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>No impropers allowed with this atom style</I>
|
|
|
|
<DD>Self-explanatory. Check data file.
|
|
|
|
<DT><I>No matching element in EAM potential file</I>
|
|
|
|
<DD>The EAM potential file does not contain elements that match the
|
|
requested elements.
|
|
|
|
<DT><I>No pair style defined for compute group/group</I>
|
|
|
|
<DD>Cannot calculate group interactions without a pair style defined.
|
|
|
|
<DT><I>No pair style is defined for compute pair/local</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>No pair style is defined for compute property/local</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>No rigid bodies defined</I>
|
|
|
|
<DD>The fix specification did not end up defining any rigid bodies.
|
|
|
|
<DT><I>Non digit character between brackets in variable</I>
|
|
|
|
<DD>Self-explantory.
|
|
|
|
<DT><I>Non integer # of swaps in temper command</I>
|
|
|
|
<DD>Swap frequency in temper command must evenly divide the total # of
|
|
timesteps.
|
|
|
|
<DT><I>One or more atoms belong to multiple rigid bodies</I>
|
|
|
|
<DD>Two or more rigid bodies defined by the fix rigid command cannot
|
|
contain the same atom.
|
|
|
|
<DT><I>One or zero atoms in rigid body</I>
|
|
|
|
<DD>Any rigid body defined by the fix rigid command must contain 2 or more
|
|
atoms.
|
|
|
|
<DT><I>Out of memory on GPGPU</I>
|
|
|
|
<DD>You are attempting to run with too many atoms on the GPU.
|
|
|
|
<DT><I>Out of range atoms - cannot compute PPPM</I>
|
|
|
|
<DD>One or more atoms are attempting to map their charge to a PPPM grid
|
|
point that is not owned by a processor. This is likely for one of two
|
|
reasons, both of them bad. First, it may mean that an atom near the
|
|
boundary of a processor's sub-domain has moved more than 1/2 the
|
|
<A HREF = "neighbor.html">neighbor skin distance</A> without neighbor lists being
|
|
rebuilt and atoms being migrated to new processors. This also means
|
|
you may be missing pairwise interactions that need to be computed.
|
|
The solution is to change the re-neighboring criteria via the
|
|
<A HREF = "neigh_modify">neigh_modify</A> command. The safest settings are "delay 0
|
|
every 1 check yes". Second, it may mean that an atom has moved far
|
|
outside a processor's sub-domain or even the entire simulation box.
|
|
This indicates bad physics, e.g. due to highly overlapping atoms, too
|
|
large a timestep, etc.
|
|
|
|
<DT><I>Overlapping large/large in pair colloid</I>
|
|
|
|
<DD>This potential is infinite when there is an overlap.
|
|
|
|
<DT><I>Overlapping small/large in pair colloid</I>
|
|
|
|
<DD>This potential is inifinte when there is an overlap.
|
|
|
|
<DT><I>POEMS fix must come before NPT/NPH fix</I>
|
|
|
|
<DD>NPT/NPH fix must be defined in input script after all poems fixes,
|
|
else the fix contribution to the pressure virial is incorrect.
|
|
|
|
<DT><I>PPPM grid is too large</I>
|
|
|
|
<DD>The global PPPM grid is larger than OFFSET in one or more dimensions.
|
|
OFFSET is currently set to 4096. You likely need to decrease the
|
|
requested precision.
|
|
|
|
<DT><I>PPPM order cannot be greater than %d</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>PPPM order has been reduced to 0</I>
|
|
|
|
<DD>LAMMPS has attempted to reduce the PPPM order to enable the simulation
|
|
to run, but can reduce the order no further. Try increasing the
|
|
accuracy of PPPM by reducing the tolerance size, thus inducing a
|
|
larger PPPM grid.
|
|
|
|
<DT><I>PRD command before simulation box is defined</I>
|
|
|
|
<DD>The prd command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
<DT><I>PRD nsteps must be multiple of t_event</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>PRD t_corr must be multiple of t_event</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair coeff for hybrid has invalid style</I>
|
|
|
|
<DD>Style in pair coeff must have been listed in pair_style command.
|
|
|
|
<DT><I>Pair cutoff < Respa interior cutoff</I>
|
|
|
|
<DD>One or more pairwise cutoffs are too short to use with the specified
|
|
rRESPA cutoffs.
|
|
|
|
<DT><I>Pair dipole/cut requires atom attributes q, mu, torque, dipole</I>
|
|
|
|
<DD>An atom style that specifies these quantities is needed.
|
|
|
|
<DT><I>Pair distance < table inner cutoff</I>
|
|
|
|
<DD>Two atoms are closer together than the pairwise table allows.
|
|
|
|
<DT><I>Pair distance > table outer cutoff</I>
|
|
|
|
<DD>Two atoms are further apart than the pairwise table allows.
|
|
|
|
<DT><I>Pair dpd requires ghost atoms store velocity</I>
|
|
|
|
<DD>Use the communicate vel yes command to enable this.
|
|
|
|
<DT><I>Pair gayberne cannot be used with atom attribute diameter</I>
|
|
|
|
<DD>Finite-size particles must be defined with the shape command.
|
|
|
|
<DT><I>Pair gayberne epsilon a,b,c coeffs are not all set</I>
|
|
|
|
<DD>Each atom type involved in pair_style gayberne must
|
|
have these 3 coefficients set at least once.
|
|
|
|
<DT><I>Pair gayberne requires atom attributes quat, torque, shape</I>
|
|
|
|
<DD>An atom style that defines these attributes must be used.
|
|
|
|
<DT><I>Pair granular requires atom attributes radius, omega, torque</I>
|
|
|
|
<DD>The atom style defined does not have these attributes.
|
|
|
|
<DT><I>Pair granular requires ghost atoms store velocity</I>
|
|
|
|
<DD>Use the communicate vel yes command to enable this.
|
|
|
|
<DT><I>Pair granular with shear history requires newton pair off</I>
|
|
|
|
<DD>This is a current restriction of the implementation of pair
|
|
granular styles with history.
|
|
|
|
<DT><I>Pair hybrid sub-style does not support single call</I>
|
|
|
|
<DD>You are attempting to invoke a single() call on a pair style
|
|
that doesn't support it.
|
|
|
|
<DT><I>Pair hybrid sub-style is not used</I>
|
|
|
|
<DD>No pair_coeff command used a sub-style specified in the pair_style
|
|
command.
|
|
|
|
<DT><I>Pair inner cutoff < Respa interior cutoff</I>
|
|
|
|
<DD>One or more pairwise cutoffs are too short to use with the specified
|
|
rRESPA cutoffs.
|
|
|
|
<DT><I>Pair inner cutoff >= Pair outer cutoff</I>
|
|
|
|
<DD>The specified cutoffs for the pair style are inconsistent.
|
|
|
|
<DT><I>Pair lubricate cannot be used with atom attributes diameter or rmass</I>
|
|
|
|
<DD>These attributes override the shape and mass settings, so cannot be
|
|
used.
|
|
|
|
<DT><I>Pair lubricate requires atom attribute omega or angmom</I>
|
|
|
|
<DD>An atom style that defines these attributes must be used.
|
|
|
|
<DT><I>Pair lubricate requires atom attributes torque and shape</I>
|
|
|
|
<DD>An atom style that defines these attributes must be used.
|
|
|
|
<DT><I>Pair lubricate requires extended particles</I>
|
|
|
|
<DD>This pair style can only be used for particles with a shape
|
|
setting.
|
|
|
|
<DT><I>Pair lubricate requires ghost atoms store velocity</I>
|
|
|
|
<DD>Use the communicate vel yes command to enable this.
|
|
|
|
<DT><I>Pair lubricate requires spherical, mono-disperse particles</I>
|
|
|
|
<DD>This is a current restriction of this pair style.
|
|
|
|
<DT><I>Pair peri lattice is not identical in x, y, and z</I>
|
|
|
|
<DD>The lattice defined by the lattice command must be cubic.
|
|
|
|
<DT><I>Pair peri requires a lattice be defined</I>
|
|
|
|
<DD>Use the lattice command for this purpose.
|
|
|
|
<DT><I>Pair peri requires an atom map, see atom_modify</I>
|
|
|
|
<DD>Even for atomic systems, an atom map is required to find Peridynamic
|
|
bonds. Use the atom_modify command to define one.
|
|
|
|
<DT><I>Pair reax NATDEF setting too small, edit lib/reax/reax_defs.h</I>
|
|
|
|
<DD>Edit the Fortran header file in the library, and re-compile LAMMPS.
|
|
|
|
<DT><I>Pair reax NNEIGHMAXDEF setting too small, edit lib/reax/reax_defs.h</I>
|
|
|
|
<DD>Edit the Fortran header file in the library, and re-compile LAMMPS.
|
|
|
|
<DT><I>Pair resquared cannot be used with atom attribute diameter</I>
|
|
|
|
<DD>This attribute overrides the shape settings, so cannot be used.
|
|
|
|
<DT><I>Pair resquared epsilon a,b,c coeffs are not all set</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair resquared epsilon and sigma coeffs are not all set</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair resquared requires atom attributes quat, torque, shape</I>
|
|
|
|
<DD>An atom style that defines these attributes must be used.
|
|
|
|
<DT><I>Pair style AIREBO requires atom IDs</I>
|
|
|
|
<DD>This is a requirement to use the AIREBO potential.
|
|
|
|
<DT><I>Pair style AIREBO requires newton pair on</I>
|
|
|
|
<DD>See the newton command. This is a restriction to use the AIREBO
|
|
potential.
|
|
|
|
<DT><I>Pair style COMB requires atom IDs</I>
|
|
|
|
<DD>This is a requirement to use the AIREBO potential.
|
|
|
|
<DT><I>Pair style COMB requires atom attribute q</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair style COMB requires newton pair on</I>
|
|
|
|
<DD>See the newton command. This is a restriction to use the COMB
|
|
potential.
|
|
|
|
<DT><I>Pair style MEAM requires newton pair on</I>
|
|
|
|
<DD>See the newton command. This is a restriction to use the MEAM
|
|
potential.
|
|
|
|
<DT><I>Pair style Stillinger-Weber requires atom IDs</I>
|
|
|
|
<DD>This is a requirement to use the SW potential.
|
|
|
|
<DT><I>Pair style Stillinger-Weber requires newton pair on</I>
|
|
|
|
<DD>See the newton command. This is a restriction to use the SW
|
|
potential.
|
|
|
|
<DT><I>Pair style Tersoff requires atom IDs</I>
|
|
|
|
<DD>This is a requirement to use the Tersoff potential.
|
|
|
|
<DT><I>Pair style Tersoff requires newton pair on</I>
|
|
|
|
<DD>See the newton command. This is a restriction to use the Tersoff
|
|
potential.
|
|
|
|
<DT><I>Pair style born/coul/long requires atom attribute q</I>
|
|
|
|
<DD>An atom style that defines this attribute must be used.
|
|
|
|
<DT><I>Pair style buck/coul/cut requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have this attribute.
|
|
|
|
<DT><I>Pair style buck/coul/long requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have these attributes.
|
|
|
|
<DT><I>Pair style coul/cut requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have these attributes.
|
|
|
|
<DT><I>Pair style does not support bond_style quartic</I>
|
|
|
|
<DD>The pair style does not have a single() function, so it can
|
|
not be invoked by bond_style quartic.
|
|
|
|
<DT><I>Pair style does not support compute group/group</I>
|
|
|
|
<DD>The pair_style does not have a single() function, so it cannot be
|
|
invokded by the compute group/group command.
|
|
|
|
<DT><I>Pair style does not support compute pair/local</I>
|
|
|
|
<DD>The pair style does not have a single() function, so it can
|
|
not be invoked by fix bond/swap.
|
|
|
|
<DT><I>Pair style does not support compute property/local</I>
|
|
|
|
<DD>The pair style does not have a single() function, so it can
|
|
not be invoked by fix bond/swap.
|
|
|
|
<DT><I>Pair style does not support fix bond/swap</I>
|
|
|
|
<DD>The pair style does not have a single() function, so it can
|
|
not be invoked by fix bond/swap.
|
|
|
|
<DT><I>Pair style does not support pair_write</I>
|
|
|
|
<DD>The pair style does not have a single() function, so it can
|
|
not be invoked by pair write.
|
|
|
|
<DT><I>Pair style does not support rRESPA inner/middle/outer</I>
|
|
|
|
<DD>You are attempting to use rRESPA options with a pair style that
|
|
does not support them.
|
|
|
|
<DT><I>Pair style granular with history requires atoms have IDs</I>
|
|
|
|
<DD>Atoms in the simulation do not have IDs, so history effects
|
|
cannot be tracked by the granular pair potential.
|
|
|
|
<DT><I>Pair style hybrid cannot have hybrid as an argument</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair style hybrid cannot have none as an argument</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair style hybrid cannot use same pair style twice</I>
|
|
|
|
<DD>The sub-style arguments of pair_style hybrid cannot be duplicated.
|
|
Check the input script.
|
|
|
|
<DT><I>Pair style is incompatible with KSpace style</I>
|
|
|
|
<DD>If a pair style with a long-range Coulombic component is selected,
|
|
then a kspace style must also be used.
|
|
|
|
<DT><I>Pair style lj/charmm/coul/charmm requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have these attributes.
|
|
|
|
<DT><I>Pair style lj/charmm/coul/long requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have these attributes.
|
|
|
|
<DT><I>Pair style lj/class2/coul/cut requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have this attribute.
|
|
|
|
<DT><I>Pair style lj/class2/coul/long requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have this attribute.
|
|
|
|
<DT><I>Pair style lj/cut/coul/cut requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have this attribute.
|
|
|
|
<DT><I>Pair style lj/cut/coul/long requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have this attribute.
|
|
|
|
<DT><I>Pair style lj/cut/coul/long/tip4p requires atom IDs</I>
|
|
|
|
<DD>There are no atom IDs defined in the system and the TIP4P potential
|
|
requires them to find O,H atoms with a water molecule.
|
|
|
|
<DT><I>Pair style lj/cut/coul/long/tip4p requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have these attributes.
|
|
|
|
<DT><I>Pair style lj/cut/coul/long/tip4p requires newton pair on</I>
|
|
|
|
<DD>This is because the computation of constraint forces within a water
|
|
molecule adds forces to atoms owned by other processors.
|
|
|
|
<DT><I>Pair style lj/gromacs/coul/gromacs requires atom attribute q</I>
|
|
|
|
<DD>An atom_style with this attribute is needed.
|
|
|
|
<DT><I>Pair style peri_lps requires atom style peri</I>
|
|
|
|
<DD>This is because atom style peri stores quantities needed by
|
|
the peridynamic potential.
|
|
|
|
<DT><I>Pair style peri_pmb requires atom style peri</I>
|
|
|
|
<DD>This is because atom style peri stores quantities needed by
|
|
the peridynamic potential.
|
|
|
|
<DT><I>Pair style reax requires atom IDs</I>
|
|
|
|
<DD>This is a requirement to use the ReaxFF potential.
|
|
|
|
<DT><I>Pair style reax requires newton pair on</I>
|
|
|
|
<DD>This is a requirement to use the ReaxFF potential.
|
|
|
|
<DT><I>Pair table cutoffs must all be equal to use with KSpace</I>
|
|
|
|
<DD>When using pair style table with a long-range KSpace solver, the
|
|
cutoffs for all atom type pairs must all be the same, since the
|
|
long-range solver starts at that cutoff.
|
|
|
|
<DT><I>Pair table parameters did not set N</I>
|
|
|
|
<DD>List of pair table parameters must include N setting.
|
|
|
|
<DT><I>Pair tersoff/zbl requires metal or real units</I>
|
|
|
|
<DD>This is a current restriction of this pair potential.
|
|
|
|
<DT><I>Pair yukawa/colloid cannot be used with atom attribute diameter</I>
|
|
|
|
<DD>Only finite-size particles defined by the shape command can be used.
|
|
|
|
<DT><I>Pair yukawa/colloid requires atom attribute shape</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair yukawa/colloid requires spherical particles</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair_coeff command before pair_style is defined</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair_coeff command before simulation box is defined</I>
|
|
|
|
<DD>The pair_coeff command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
<DT><I>Pair_modify command before pair_style is defined</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair_write command before pair_style is defined</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Particle on or inside fix wall surface</I>
|
|
|
|
<DD>Particles must be "exterior" to the wall in order for energy/force to
|
|
be calculated.
|
|
|
|
<DT><I>Particle on or inside fix wall/region surface</I>
|
|
|
|
<DD>Particles must be "exterior" to the region surface in order for
|
|
energy/force to be calculated.
|
|
|
|
<DT><I>Per-atom compute in equal-style variable formula</I>
|
|
|
|
<DD>Equal-style variables cannot use per-atom quantities.
|
|
|
|
<DT><I>Per-atom energy was not tallied on needed timestep</I>
|
|
|
|
<DD>You are using a thermo keyword that requires potentials to
|
|
have tallied energy, but they didn't on this timestep. See the
|
|
variable doc page for ideas on how to make this work.
|
|
|
|
<DT><I>Per-atom fix in equal-style variable formula</I>
|
|
|
|
<DD>Equal-style variables cannot use per-atom quantities.
|
|
|
|
<DT><I>Per-atom virial not available with GPU Gay-Berne</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Per-atom virial was not tallied on needed timestep</I>
|
|
|
|
<DD>You are using a thermo keyword that requires potentials to have
|
|
tallied the virial, but they didn't on this timestep. See the
|
|
variable doc page for ideas on how to make this work.
|
|
|
|
<DT><I>Potential file has duplicate entry</I>
|
|
|
|
<DD>The potential file for a SW or Tersoff potential has more than
|
|
one entry for the same 3 ordered elements.
|
|
|
|
<DT><I>Potential file is missing an entry</I>
|
|
|
|
<DD>The potential file for a SW or Tersoff potential does not have a
|
|
needed entry.
|
|
|
|
<DT><I>Power by 0 in variable formula</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pressure ID for fix box/relax does not exist</I>
|
|
|
|
<DD>The compute ID needed to compute pressure for the fix does not
|
|
exist.
|
|
|
|
<DT><I>Pressure ID for fix modify does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pressure ID for fix npt/nph does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pressure ID for fix press/berendsen does not exist</I>
|
|
|
|
<DD>The compute ID needed to compute pressure for the fix does not
|
|
exist.
|
|
|
|
<DT><I>Pressure ID for thermo does not exist</I>
|
|
|
|
<DD>The compute ID needed to compute pressure for thermodynamics does not
|
|
exist.
|
|
|
|
<DT><I>Pressure control can not be used with fix nvt/asphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pressure control can not be used with fix nvt/sllod</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pressure control can not be used with fix nvt/sphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pressure control can not be used with fix nvt</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pressure control must be used with fix nph/asphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pressure control must be used with fix nph/sphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pressure control must be used with fix nph</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pressure control must be used with fix npt/asphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pressure control must be used with fix npt/sphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pressure control must be used with fix npt</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Processor count in z must be 1 for 2d simulation</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Processor partitions are inconsistent</I>
|
|
|
|
<DD>The total number of processors in all partitions must match the number
|
|
of processors LAMMPS is running on.
|
|
|
|
<DT><I>Processors command after simulation box is defined</I>
|
|
|
|
<DD>The processors command cannot be used after a read_data, read_restart,
|
|
or create_box command.
|
|
|
|
<DT><I>Quaternion creation numeric error</I>
|
|
|
|
<DD>A numeric error occurred in the creation of a rigid body by the fix
|
|
rigid command.
|
|
|
|
<DT><I>R0 < 0 for fix spring command</I>
|
|
|
|
<DD>Equilibrium spring length is invalid.
|
|
|
|
<DT><I>Region ID for compute reduce/region does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Region ID for compute temp reduce/region does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Region ID for compute temp/region does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Region ID for dump cfg does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Region ID for dump custom does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Region ID for fix addforce does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Region ID for fix aveforce does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Region ID for fix deposit does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Region ID for fix evaporate does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Region ID for fix heat does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Region ID for fix setforce does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Region ID for fix wall/region does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Region cannot have 0 length rotation vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Region intersect region ID does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Region union or intersect cannot be dynamic</I>
|
|
|
|
<DD>The sub-regions can be dynamic, but not the combined region.
|
|
|
|
<DT><I>Region union region ID does not exist</I>
|
|
|
|
<DD>One or more of the region IDs specified by the region union command
|
|
does not exist.
|
|
|
|
<DT><I>Replacing a fix, but new style != old style</I>
|
|
|
|
<DD>A fix ID can be used a 2nd time, but only if the style matches the
|
|
previous fix. In this case it is assumed you with to reset a fix's
|
|
parameters. This error may mean you are mistakenly re-using a fix ID
|
|
when you do not intend to.
|
|
|
|
<DT><I>Replicate command before simulation box is defined</I>
|
|
|
|
<DD>The replicate command cannot be used before a read_data, read_restart,
|
|
or create_box command.
|
|
|
|
<DT><I>Replicate did not assign all atoms correctly</I>
|
|
|
|
<DD>Atoms replicated by the replicate command were not assigned correctly
|
|
to processors. This is likely due to some atom coordinates being
|
|
outside a non-periodic simulation box.
|
|
|
|
<DT><I>Respa inner cutoffs are invalid</I>
|
|
|
|
<DD>The first cutoff must be <= the second cutoff.
|
|
|
|
<DT><I>Respa levels must be >= 1</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Respa middle cutoffs are invalid</I>
|
|
|
|
<DD>The first cutoff must be <= the second cutoff.
|
|
|
|
<DT><I>Reuse of compute ID</I>
|
|
|
|
<DD>A compute ID cannot be used twice.
|
|
|
|
<DT><I>Reuse of dump ID</I>
|
|
|
|
<DD>A dump ID cannot be used twice.
|
|
|
|
<DT><I>Reuse of region ID</I>
|
|
|
|
<DD>A region ID cannot be used twice.
|
|
|
|
<DT><I>Rigid body has degenerate moment of inertia</I>
|
|
|
|
<DD>Fix poems will only work with bodies (collections of atoms) that have
|
|
non-zero principal moments of inertia. This means they must be 3 or
|
|
more non-collinear atoms, even with joint atoms removed.
|
|
|
|
<DT><I>Rigid fix must come before NPT/NPH fix</I>
|
|
|
|
<DD>NPT/NPH fix must be defined in input script after all rigid fixes,
|
|
else the rigid fix contribution to the pressure virial is
|
|
incorrect.
|
|
|
|
<DT><I>Run command before simulation box is defined</I>
|
|
|
|
<DD>The run command cannot be used before a read_data, read_restart, or
|
|
create_box command.
|
|
|
|
<DT><I>Run command start value is after start of run</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Run command stop value is before end of run</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Run command upto value is before current timestep</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Run_style command before simulation box is defined</I>
|
|
|
|
<DD>The run_style command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
<DT><I>Set command before simulation box is defined</I>
|
|
|
|
<DD>The set command cannot be used before a read_data, read_restart,
|
|
or create_box command.
|
|
|
|
<DT><I>Set command with no atoms existing</I>
|
|
|
|
<DD>No atoms are yet defined so the set command cannot be used.
|
|
|
|
<DT><I>Set region ID does not exist</I>
|
|
|
|
<DD>Region ID specified in set command does not exist.
|
|
|
|
<DT><I>Shake angles have different bond types</I>
|
|
|
|
<DD>All 3-atom angle-constrained SHAKE clusters specified by the fix shake
|
|
command that are the same angle type, must also have the same bond
|
|
types for the 2 bonds in the angle.
|
|
|
|
<DT><I>Shake atoms %d %d %d %d missing on proc %d at step %d</I>
|
|
|
|
<DD>The 4 atoms in a single shake cluster specified by the fix shake
|
|
command are not all accessible to a processor. This probably means
|
|
an atom has moved too far.
|
|
|
|
<DT><I>Shake atoms %d %d %d missing on proc %d at step %d</I>
|
|
|
|
<DD>The 3 atoms in a single shake cluster specified by the fix shake
|
|
command are not all accessible to a processor. This probably means
|
|
an atom has moved too far.
|
|
|
|
<DT><I>Shake atoms %d %d missing on proc %d at step %d</I>
|
|
|
|
<DD>The 2 atoms in a single shake cluster specified by the fix shake
|
|
command are not all accessible to a processor. This probably means
|
|
an atom has moved too far.
|
|
|
|
<DT><I>Shake cluster of more than 4 atoms</I>
|
|
|
|
<DD>A single cluster specified by the fix shake command can have no more
|
|
than 4 atoms.
|
|
|
|
<DT><I>Shake clusters are connected</I>
|
|
|
|
<DD>A single cluster specified by the fix shake command must have a single
|
|
central atom with up to 3 other atoms bonded to it.
|
|
|
|
<DT><I>Shake determinant = 0.0</I>
|
|
|
|
<DD>The determinant of the matrix being solved for a single cluster
|
|
specified by the fix shake command is numerically invalid.
|
|
|
|
<DT><I>Shake fix must come before NPT/NPH fix</I>
|
|
|
|
<DD>NPT fix must be defined in input script after SHAKE fix, else the
|
|
SHAKE fix contribution to the pressure virial is incorrect.
|
|
|
|
<DT><I>Shape command before simulation box is defined</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Sqrt of negative value in variable formula</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Substitution for illegal variable</I>
|
|
|
|
<DD>Input script line contained a variable that could not be substituted
|
|
for.
|
|
|
|
<DT><I>TIP4P hydrogen has incorrect atom type</I>
|
|
|
|
<DD>The TIP4P pairwise computation found an H atom whose type does not
|
|
agree with the specified H type.
|
|
|
|
<DT><I>TIP4P hydrogen is missing</I>
|
|
|
|
<DD>The TIP4P pairwise computation failed to find the correct H atom
|
|
within a water molecule.
|
|
|
|
<DT><I>TMD target file did not list all group atoms</I>
|
|
|
|
<DD>The target file for the fix tmd command did not list all atoms in the
|
|
fix group.
|
|
|
|
<DT><I>Target temperature for fix nvt/npt/nph cannot be 0.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Target temperature for fix rigid/nvt cannot be 0.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Temper command before simulation box is defined</I>
|
|
|
|
<DD>The temper command cannot be used before a read_data, read_restart, or
|
|
create_box command.
|
|
|
|
<DT><I>Temperature ID for fix bond/swap does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Temperature ID for fix box/relax does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Temperature ID for fix nvt/nph/npt does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Temperature ID for fix press/berendsen does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Temperature ID for fix temp/berendsen does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Temperature ID for fix temp/rescale does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Temperature control can not be used with fix nph/asphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Temperature control can not be used with fix nph/sphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Temperature control can not be used with fix nph</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Temperature control must be used with fix npt/asphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Temperature control must be used with fix npt/sphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Temperature control must be used with fix npt</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Temperature control must be used with fix nvt/asphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Temperature control must be used with fix nvt/sllod</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Temperature control must be used with fix nvt/sphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Temperature control must be used with fix nvt</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Temperature for fix nvt/sllod does not have a bias</I>
|
|
|
|
<DD>The specified compute must compute temperature with a bias.
|
|
|
|
<DT><I>Tempering could not find thermo_pe compute</I>
|
|
|
|
<DD>This compute is created by the thermo command. It must have been
|
|
explicitly deleted by a uncompute command.
|
|
|
|
<DT><I>Tempering fix ID is not defined</I>
|
|
|
|
<DD>The fix ID specified by the temper command does not exist.
|
|
|
|
<DT><I>Tempering temperature fix is not valid</I>
|
|
|
|
<DD>The fix specified by the temper command is not one that controls
|
|
temperature (nvt or langevin).
|
|
|
|
<DT><I>Thermo and fix not computed at compatible times</I>
|
|
|
|
<DD>Fixes generate values on specific timesteps. The thermo output
|
|
does not match these timesteps.
|
|
|
|
<DT><I>Thermo compute array is accessed out-of-range</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Thermo compute does not compute array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Thermo compute does not compute scalar</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Thermo compute does not compute vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Thermo compute vector is accessed out-of-range</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Thermo custom variable cannot be indexed</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Thermo custom variable is not equal-style variable</I>
|
|
|
|
<DD>Only equal-style variables can be output with thermodynamics, not
|
|
atom-style variables.
|
|
|
|
<DT><I>Thermo every variable returned a bad timestep</I>
|
|
|
|
<DD>The variable must return a timestep greater than the current timestep.
|
|
|
|
<DT><I>Thermo fix array is accessed out-of-range</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Thermo fix does not compute array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Thermo fix does not compute scalar</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Thermo fix does not compute vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Thermo fix vector is accessed out-of-range</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Thermo keyword in variable requires lattice be defined</I>
|
|
|
|
<DD>The xlat, ylat, zlat keywords refer to lattice properties.
|
|
|
|
<DT><I>Thermo keyword in variable requires thermo to use/init pe</I>
|
|
|
|
<DD>You are using a thermo keyword in a variable that requires
|
|
potential energy to be calculated, but your thermo output
|
|
does not use it. Add it to your thermo output.
|
|
|
|
<DT><I>Thermo keyword in variable requires thermo to use/init press</I>
|
|
|
|
<DD>You are using a thermo keyword in a variable that requires pressure to
|
|
be calculated, but your thermo output does not use it. Add it to your
|
|
thermo output.
|
|
|
|
<DT><I>Thermo keyword in variable requires thermo to use/init temp</I>
|
|
|
|
<DD>You are using a thermo keyword in a variable that requires temperature
|
|
to be calculated, but your thermo output does not use it. Add it to
|
|
your thermo output.
|
|
|
|
<DT><I>Thermo keyword requires lattice be defined</I>
|
|
|
|
<DD>The xlat, ylat, zlat keywords refer to lattice properties.
|
|
|
|
<DT><I>Thermo style does not use press</I>
|
|
|
|
<DD>Cannot use thermo_modify to set this parameter since the thermo_style
|
|
is not computing this quantity.
|
|
|
|
<DT><I>Thermo style does not use temp</I>
|
|
|
|
<DD>Cannot use thermo_modify to set this parameter since the thermo_style
|
|
is not computing this quantity.
|
|
|
|
<DT><I>Thermo_modify pressure ID does not compute pressure</I>
|
|
|
|
<DD>The specified compute ID does not compute pressure.
|
|
|
|
<DT><I>Thermo_modify temperature ID does not compute temperature</I>
|
|
|
|
<DD>The specified compute ID does not compute temperature.
|
|
|
|
<DT><I>Thermo_style command before simulation box is defined</I>
|
|
|
|
<DD>The thermo_style command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
<DT><I>This variable thermo keyword cannot be used between runs</I>
|
|
|
|
<DD>Keywords that refer to time (such as cpu, elapsed) do not
|
|
make sense in between runs.
|
|
|
|
<DT><I>Threshhold for an atom property that isn't allocated</I>
|
|
|
|
<DD>A dump threshhold has been requested on a quantity that is
|
|
not defined by the atom style used in this simulation.
|
|
|
|
<DT><I>Timestep must be >= 0</I>
|
|
|
|
<DD>Specified timestep size is invalid.
|
|
|
|
<DT><I>Too big a problem to replicate with molecular atom style</I>
|
|
|
|
<DD>Molecular problems cannot become bigger than 2^31 atoms (or bonds,
|
|
etc) when replicated, else the atom IDs and other quantities cannot be
|
|
stored in 32-bit quantities.
|
|
|
|
<DT><I>Too few bits for lookup table</I>
|
|
|
|
<DD>Table size specified via pair_modify command does not work with your
|
|
machine's floating point representation.
|
|
|
|
<DT><I>Too many atom sorting bins</I>
|
|
|
|
<DD>This is likely due to an immense simulation box that has blown up
|
|
to a large size.
|
|
|
|
<DT><I>Too many exponent bits for lookup table</I>
|
|
|
|
<DD>Table size specified via pair_modify command does not work with your
|
|
machine's floating point representation.
|
|
|
|
<DT><I>Too many groups</I>
|
|
|
|
<DD>The maximum number of atom groups (including the "all" group) is
|
|
given by MAX_GROUP in group.cpp and is 32.
|
|
|
|
<DT><I>Too many mantissa bits for lookup table</I>
|
|
|
|
<DD>Table size specified via pair_modify command does not work with your
|
|
machine's floating point representation.
|
|
|
|
<DT><I>Too many masses for fix shake</I>
|
|
|
|
<DD>The fix shake command cannot list more masses than there are atom
|
|
types.
|
|
|
|
<DT><I>Too many neighbor bins</I>
|
|
|
|
<DD>This is likely due to an immense simulation box that has blown up
|
|
to a large size.
|
|
|
|
<DT><I>Too many total bits for bitmapped lookup table</I>
|
|
|
|
<DD>Table size specified via pair_modify command is too large. Note that
|
|
a value of N generates a 2^N size table.
|
|
|
|
<DT><I>Too many touching neighbors - boost MAXTOUCH</I>
|
|
|
|
<DD>A granular simulation has too many neighbors touching one atom. The
|
|
MAXTOUCH parameter in fix_shear_history.cpp must be set larger and
|
|
LAMMPS must be re-built.
|
|
|
|
<DT><I>Tree structure in joint connections</I>
|
|
|
|
<DD>Fix poems cannot (yet) work with coupled bodies whose joints connect
|
|
the bodies in a tree structure.
|
|
|
|
<DT><I>Triclinic box must be periodic in skewed dimensions</I>
|
|
|
|
<DD>This is a requirement for using a non-orthogonal box. E.g. to set a
|
|
non-zero xy tilt, both x and y must be periodic dimensions.
|
|
|
|
<DT><I>Triclinic box skew is too large</I>
|
|
|
|
<DD>The displacement in a skewed direction must be less than half the box
|
|
length in that dimension. E.g. the xy tilt must be between -half and
|
|
+half of the x box length.
|
|
|
|
<DT><I>Tried to convert a double to int, but input_double > INT_MAX</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Two groups cannot be the same in fix spring couple</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Unbalanced quotes in input line</I>
|
|
|
|
<DD>No matching end double quote was found following a leading double
|
|
quote.
|
|
|
|
<DT><I>Unexpected end of data file</I>
|
|
|
|
<DD>LAMMPS hit the end of the data file while attempting to read a
|
|
section. Something is wrong with the format of the data file.
|
|
|
|
<DT><I>Units command after simulation box is defined</I>
|
|
|
|
<DD>The units command cannot be used after a read_data, read_restart, or
|
|
create_box command.
|
|
|
|
<DT><I>Universe/uloop variable count < # of partitions</I>
|
|
|
|
<DD>A universe or uloop style variable must specify a number of values >= to the
|
|
number of processor partitions.
|
|
|
|
<DT><I>Unknown command: %s</I>
|
|
|
|
<DD>The command is not known to LAMMPS. Check the input script.
|
|
|
|
<DT><I>Unknown identifier in data file: %s</I>
|
|
|
|
<DD>A section of the data file cannot be read by LAMMPS.
|
|
|
|
<DT><I>Unknown table style in angle style table</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Unknown table style in bond style table</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Unknown table style in pair_style command</I>
|
|
|
|
<DD>Style of table is invalid for use with pair_style table command.
|
|
|
|
<DT><I>Unrecognized lattice type in MEAM file 1</I>
|
|
|
|
<DD>The lattice type in an entry of the MEAM library file is not
|
|
valid.
|
|
|
|
<DT><I>Unrecognized lattice type in MEAM file 2</I>
|
|
|
|
<DD>The lattice type in an entry of the MEAM parameter file is not
|
|
valid.
|
|
|
|
<DT><I>Use of compute temp/ramp with undefined lattice</I>
|
|
|
|
<DD>Must use lattice command with compute temp/ramp command if units
|
|
option is set to lattice.
|
|
|
|
<DT><I>Use of displace_atoms with undefined lattice</I>
|
|
|
|
<DD>Must use lattice command with displace_atoms command if units option
|
|
is set to lattice.
|
|
|
|
<DT><I>Use of displace_box with undefined lattice</I>
|
|
|
|
<DD>Must use lattice command with displace_box command if units option is
|
|
set to lattice.
|
|
|
|
<DT><I>Use of fix ave/spatial with undefined lattice</I>
|
|
|
|
<DD>A lattice must be defined to use fix ave/spatial with units = lattice.
|
|
|
|
<DT><I>Use of fix deform with undefined lattice</I>
|
|
|
|
<DD>A lattice must be defined to use fix deform with units = lattice.
|
|
|
|
<DT><I>Use of fix deposit with undefined lattice</I>
|
|
|
|
<DD>Must use lattice command with compute fix deposit command if units
|
|
option is set to lattice.
|
|
|
|
<DT><I>Use of fix dt/reset with undefined lattice</I>
|
|
|
|
<DD>Must use lattice command with fix dt/reset command if units option is
|
|
set to lattice.
|
|
|
|
<DT><I>Use of fix indent with undefined lattice</I>
|
|
|
|
<DD>The lattice command must be used to define a lattice before using the
|
|
fix indent command.
|
|
|
|
<DT><I>Use of fix move with undefined lattice</I>
|
|
|
|
<DD>Must use lattice command with fix move command if units option is
|
|
set to lattice.
|
|
|
|
<DT><I>Use of fix recenter with undefined lattice</I>
|
|
|
|
<DD>Must use lattice command with fix recenter command if units option is
|
|
set to lattice.
|
|
|
|
<DT><I>Use of fix wall with undefined lattice</I>
|
|
|
|
<DD>Must use lattice command with fix wall command if units option is set
|
|
to lattice.
|
|
|
|
<DT><I>Use of fix wall/reflect with undefined lattice</I>
|
|
|
|
<DD>If scale = lattice (the default) for the fix wall/reflect command,
|
|
then a lattice must first be defined via the lattice command.
|
|
|
|
<DT><I>Use of region with undefined lattice</I>
|
|
|
|
<DD>If scale = lattice (the default) for the region command, then a
|
|
lattice must first be defined via the lattice command.
|
|
|
|
<DT><I>Use of velocity with undefined lattice</I>
|
|
|
|
<DD>If scale = lattice (the default) for the velocity set or velocity ramp
|
|
command, then a lattice must first be defined via the lattice command.
|
|
|
|
<DT><I>Using fix nvt/sllod with inconsistent fix deform remap option</I>
|
|
|
|
<DD>Fix nvt/sllod requires that deforming atoms have a velocity profile
|
|
provided by "remap v" as a fix deform option.
|
|
|
|
<DT><I>Using fix nvt/sllod with no fix deform defined</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable evaluation before simulation box is defined</I>
|
|
|
|
<DD>Cannot evaluate a compute or fix or atom-based value in a variable
|
|
before the simulation has been setup.
|
|
|
|
<DT><I>Variable for dump every is invalid style</I>
|
|
|
|
<DD>Only equal-style variables can be used.
|
|
|
|
<DT><I>Variable for fix adapt is invalid style</I>
|
|
|
|
<DD>Only equal-style variables can be used.
|
|
|
|
<DT><I>Variable for fix aveforce is invalid style</I>
|
|
|
|
<DD>Only equal-style variables can be used.
|
|
|
|
<DT><I>Variable for fix efield is invalid style</I>
|
|
|
|
<DD>Only equal-style variables can be used.
|
|
|
|
<DT><I>Variable for fix indent is invalid style</I>
|
|
|
|
<DD>Only equal-style variables can be used.
|
|
|
|
<DT><I>Variable for fix indent is not equal style</I>
|
|
|
|
<DD>Only equal-style variables can be used.
|
|
|
|
<DT><I>Variable for fix move is invalid style</I>
|
|
|
|
<DD>Only equal-style variables can be used.
|
|
|
|
<DT><I>Variable for fix setforce is invalid style</I>
|
|
|
|
<DD>Only equal-style variables can be used.
|
|
|
|
<DT><I>Variable for fix wall/reflect is invalid style</I>
|
|
|
|
<DD>Only equal-style variables can be used.
|
|
|
|
<DT><I>Variable for thermo every is invalid style</I>
|
|
|
|
<DD>Only equal-style variables can be used.
|
|
|
|
<DT><I>Variable formula compute array is accessed out-of-range</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable formula compute vector is accessed out-of-range</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable formula fix array is accessed out-of-range</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable formula fix vector is accessed out-of-range</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for compute reduce does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for dump every does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for fix adapt does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for fix addforce does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for fix ave/atom does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for fix ave/correlate does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for fix ave/histo does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for fix ave/spatial does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for fix ave/time does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for fix aveforce does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for fix efield does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for fix indent does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for fix move does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for fix setforce does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for fix store/state does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for fix wall/relect does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for thermo every does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name must be alphanumeric or underscore characters</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Velocity command before simulation box is defined</I>
|
|
|
|
<DD>The velocity command cannot be used before a read_data, read_restart,
|
|
or create_box command.
|
|
|
|
<DT><I>Velocity command with no atoms existing</I>
|
|
|
|
<DD>A velocity command has been used, but no atoms yet exist.
|
|
|
|
<DT><I>Velocity ramp in z for a 2d problem</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Velocity temperature ID does not compute temperature</I>
|
|
|
|
<DD>The compute ID given to the velocity command must compute
|
|
temperature.
|
|
|
|
<DT><I>Virial was not tallied on needed timestep</I>
|
|
|
|
<DD>You are using a thermo keyword that requires potentials to
|
|
have tallied the virial, but they didn't on this timestep. See the
|
|
variable doc page for ideas on how to make this work.
|
|
|
|
<DT><I>World variable count doesn't match # of partitions</I>
|
|
|
|
<DD>A world-style variable must specify a number of values equal to the
|
|
number of processor partitions.
|
|
|
|
<DT><I>Write_restart command before simulation box is defined</I>
|
|
|
|
<DD>The write_restart command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
<DT><I>Zero-length lattice orient vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
|
|
</DL>
|
|
<H4><A NAME = "warn"></A>Warnings:
|
|
</H4>
|
|
<DL>
|
|
|
|
<DT><I>All element names have been set to 'C' for dump cfg</I>
|
|
|
|
<DD>Use the dump_modify command if you wish to override this.
|
|
|
|
<DT><I>Atom with molecule ID = 0 included in compute molecule group</I>
|
|
|
|
<DD>The group used in a compute command that operates on moleclues
|
|
includes atoms with no molecule ID. This is probably not what you
|
|
want.
|
|
|
|
<DT><I>Broken bonds will not alter angles, dihedrals, or impropers</I>
|
|
|
|
<DD>See the doc page for fix bond/break for more info on this
|
|
restriction.
|
|
|
|
<DT><I>Compute cna/atom cutoff may be too large to find ghost atom neighbors</I>
|
|
|
|
<DD>The neighbor cutoff used may not encompass enough ghost atoms
|
|
to perform this operation correctly.
|
|
|
|
<DT><I>Computing temperature of portions of rigid bodies</I>
|
|
|
|
<DD>The group defined by the temperature compute does not encompass all
|
|
the atoms in one or more rigid bodies, so the change in
|
|
degrees-of-freedom for the atoms in those partial rigid bodies will
|
|
not be accounted for.
|
|
|
|
<DT><I>Created bonds will not create angles, dihedrals, or impropers</I>
|
|
|
|
<DD>See the doc page for fix bond/create for more info on this
|
|
restriction.
|
|
|
|
<DT><I>Dihedral problem: %d %d %d %d %d %d</I>
|
|
|
|
<DD>Conformation of the 4 listed dihedral atoms is extreme; you may want
|
|
to check your simulation geometry.
|
|
|
|
<DT><I>Dump dcd/xtc timestamp may be wrong with fix dt/reset</I>
|
|
|
|
<DD>If the fix changes the timestep, the dump dcd file will not
|
|
reflect the change.
|
|
|
|
<DT><I>FENE bond too long: %d %d %d %g</I>
|
|
|
|
<DD>A FENE bond has stretched dangerously far. It's interaction strength
|
|
will be truncated to attempt to prevent the bond from blowing up.
|
|
|
|
<DT><I>FENE bond too long: %d %g</I>
|
|
|
|
<DD>A FENE bond has stretched dangerously far. It's interaction strength
|
|
will be truncated to attempt to prevent the bond from blowing up.
|
|
|
|
<DT><I>Fix bond/swap will ignore defined angles</I>
|
|
|
|
<DD>See the doc page for fix bond/swap for more info on this
|
|
restriction.
|
|
|
|
<DT><I>Fix move does not update angular momentum</I>
|
|
|
|
<DD>Atoms store this quantity, but fix move does not (yet) update it.
|
|
|
|
<DT><I>Fix move does not update quaternions</I>
|
|
|
|
<DD>Atoms store this quantity, but fix move does not (yet) update it.
|
|
|
|
<DT><I>Fix recenter should come after all other integration fixes</I>
|
|
|
|
<DD>Other fixes may change the position of the center-of-mass, so
|
|
fix recenter should come last.
|
|
|
|
<DT><I>Fix thermal/conductivity comes before fix ave/spatial</I>
|
|
|
|
<DD>The order of these 2 fixes in your input script is such that fix
|
|
thermal/conductivity comes first. If you are using fix ave/spatial to
|
|
measure the temperature profile induced by fix viscosity, then this
|
|
may cause a glitch in the profile since you are averaging immediately
|
|
after swaps have occurred. Flipping the order of the 2 fixes
|
|
typically helps.
|
|
|
|
<DT><I>Fix viscosity comes before fix ave/spatial</I>
|
|
|
|
<DD>The order of these 2 fixes in your input script is such that
|
|
fix viscosity comes first. If you are using fix ave/spatial
|
|
to measure the velocity profile induced by fix viscosity, then
|
|
this may cause a glitch in the profile since you are averaging
|
|
immediately after swaps have occurred. Flipping the order
|
|
of the 2 fixes typically helps.
|
|
|
|
<DT><I>Group for fix_modify temp != fix group</I>
|
|
|
|
<DD>The fix_modify command is specifying a temperature computation that
|
|
computes a temperature on a different group of atoms than the fix
|
|
itself operates on. This is probably not what you want to do.
|
|
|
|
<DT><I>Improper problem: %d %d %d %d %d %d</I>
|
|
|
|
<DD>Conformation of the 4 listed improper atoms is extreme; you may want
|
|
to check your simulation geometry.
|
|
|
|
<DT><I>Kspace_modify slab param < 2.0 may cause unphysical behavior</I>
|
|
|
|
<DD>The kspace_modify slab parameter should be larger to insure periodic
|
|
grids padded with empty space do not overlap.
|
|
|
|
<DT><I>Less insertions than requested</I>
|
|
|
|
<DD>Less atom insertions occurred on this timestep due to the fix pour
|
|
command than were scheduled. This is probably because there were too
|
|
many overlaps detected.
|
|
|
|
<DT><I>Lost atoms: original %.15g current %.15g</I>
|
|
|
|
<DD>A thermodynamic computation has detected lost atoms.
|
|
|
|
<DT><I>Mismatch between velocity and compute groups</I>
|
|
|
|
<DD>The temperature computation used by the velocity command will not be
|
|
on the same group of atoms that velocities are being set for.
|
|
|
|
<DT><I>More than one compute centro/atom</I>
|
|
|
|
<DD>It is not efficient to use compute centro/atom more than once.
|
|
|
|
<DT><I>More than one compute cna/atom defined</I>
|
|
|
|
<DD>It is not efficient to use compute cna/atom more than once.
|
|
|
|
<DT><I>More than one compute coord/atom</I>
|
|
|
|
<DD>It is not efficient to use compute coord/atom more than once.
|
|
|
|
<DT><I>More than one compute damage/atom</I>
|
|
|
|
<DD>It is not efficient to use compute ke/atom more than once.
|
|
|
|
<DT><I>More than one compute ke/atom</I>
|
|
|
|
<DD>It is not efficient to use compute ke/atom more than once.
|
|
|
|
<DT><I>More than one fix poems</I>
|
|
|
|
<DD>It is not efficient to use fix poems more than once.
|
|
|
|
<DT><I>More than one fix rigid</I>
|
|
|
|
<DD>It is not efficient to use fix rigid more than once.
|
|
|
|
<DT><I>New thermo_style command, previous thermo_modify settings will be lost</I>
|
|
|
|
<DD>If a thermo_style command is used after a thermo_modify command, the
|
|
settings changed by the thermo_modify command will be reset to their
|
|
default values. This is because the thermo_modify commmand acts on
|
|
the currently defined thermo style, and a thermo_style command creates
|
|
a new style.
|
|
|
|
<DT><I>No fixes defined, atoms won't move</I>
|
|
|
|
<DD>If you are not using a fix like nve, nvt, npt then atom velocities and
|
|
coordinates will not be updated during timestepping.
|
|
|
|
<DT><I>No joints between rigid bodies, use fix rigid instead</I>
|
|
|
|
<DD>The bodies defined by fix poems are not connected by joints. POEMS
|
|
will integrate the body motion, but it would be more efficient to use
|
|
fix rigid.
|
|
|
|
<DT><I>Not using real units with pair reax</I>
|
|
|
|
<DD>This is most likely an error, unless you have created your own ReaxFF
|
|
parameter file in a different set of units.
|
|
|
|
<DT><I>One or more atoms are time integrated more than once</I>
|
|
|
|
<DD>This is probably an error since you typically do not want to
|
|
advance the positions or velocities of an atom more than once
|
|
per timestep.
|
|
|
|
<DT><I>One or more compute molecules has atoms not in group</I>
|
|
|
|
<DD>The group used in a compute command that operates on moleclues does
|
|
not include all the atoms in some molecules. This is probably not
|
|
what you want.
|
|
|
|
<DT><I>One or more respa levels compute no forces</I>
|
|
|
|
<DD>This is computationally inefficient.
|
|
|
|
<DT><I>Pair COMB charge %.10f with force %.10f hit max barrier</I>
|
|
|
|
<DD>Something is possibly wrong with your model.
|
|
|
|
<DT><I>Pair COMB charge %.10f with force %.10f hit min barrier</I>
|
|
|
|
<DD>Something is possibly wrong with your model.
|
|
|
|
<DT><I>Pair dsmc: num_of_collisions > number_of_A</I>
|
|
|
|
<DD>Collision model in DSMC is breaking down.
|
|
|
|
<DT><I>Pair dsmc: num_of_collisions > number_of_B</I>
|
|
|
|
<DD>Collision model in DSMC is breaking down.
|
|
|
|
<DT><I>Particle deposition was unsuccessful</I>
|
|
|
|
<DD>The fix deposit command was not able to insert as many atoms as
|
|
needed. The requested volume fraction may be too high, or other atoms
|
|
may be in the insertion region.
|
|
|
|
<DT><I>Reducing PPPM order b/c stencil extends beyond neighbor processor</I>
|
|
|
|
<DD>LAMMPS is attempting this in order to allow the simulation
|
|
to run. It should not effect the PPPM accuracy.
|
|
|
|
<DT><I>Replacing a fix, but new group != old group</I>
|
|
|
|
<DD>The ID and style of a fix match for a fix you are changing with a fix
|
|
command, but the new group you are specifying does not match the old
|
|
group.
|
|
|
|
<DT><I>Replicating in a non-periodic dimension</I>
|
|
|
|
<DD>The parameters for a replicate command will cause a non-periodic
|
|
dimension to be replicated; this may cause unwanted behavior.
|
|
|
|
<DT><I>Resetting reneighboring criteria during PRD</I>
|
|
|
|
<DD>A PRD simulation requires that neigh_modify settings be delay = 0,
|
|
every = 1, check = yes. Since these settings were not in place,
|
|
LAMMPS changed them and will restore them to their original values
|
|
after the PRD simulation.
|
|
|
|
<DT><I>Resetting reneighboring criteria during minimization</I>
|
|
|
|
<DD>Minimization requires that neigh_modify settings be delay = 0, every =
|
|
1, check = yes. Since these settings were not in place, LAMMPS
|
|
changed them and will restore them to their original values after the
|
|
minimization.
|
|
|
|
<DT><I>Restart file used different # of processors</I>
|
|
|
|
<DD>The restart file was written out by a LAMMPS simulation running on a
|
|
different number of processors. Due to round-off, the trajectories of
|
|
your restarted simulation may diverge a little more quickly than if
|
|
you ran on the same # of processors.
|
|
|
|
<DT><I>Restart file used different 3d processor grid</I>
|
|
|
|
<DD>The restart file was written out by a LAMMPS simulation running on a
|
|
different 3d grid of processors. Due to round-off, the trajectories
|
|
of your restarted simulation may diverge a little more quickly than if
|
|
you ran on the same # of processors.
|
|
|
|
<DT><I>Restart file used different boundary settings, using restart file values</I>
|
|
|
|
<DD>Your input script cannot change these restart file settings.
|
|
|
|
<DT><I>Restart file used different newton bond setting, using restart file value</I>
|
|
|
|
<DD>The restart file value will override the setting in the input script.
|
|
|
|
<DT><I>Restart file used different newton pair setting, using input script value</I>
|
|
|
|
<DD>The input script value will override the setting in the restart file.
|
|
|
|
<DT><I>Restart file version does not match LAMMPS version</I>
|
|
|
|
<DD>This may cause problems when reading the restart file.
|
|
|
|
<DT><I>Running PRD with only one replica</I>
|
|
|
|
<DD>This is allowed, but you will get no parallel speed-up.
|
|
|
|
<DT><I>Shake determinant < 0.0</I>
|
|
|
|
<DD>The determinant of the quadratic equation being solved for a single
|
|
cluster specified by the fix shake command is numerically suspect. LAMMPS
|
|
will set it to 0.0 and continue.
|
|
|
|
<DT><I>Should not allow rigid bodies to bounce off relecting walls</I>
|
|
|
|
<DD>LAMMPS allows this, but their dynamics are not computed correctly.
|
|
|
|
<DT><I>System is not charge neutral, net charge = %g</I>
|
|
|
|
<DD>The total charge on all atoms on the system is not 0.0, which
|
|
is not valid for Ewald or PPPM.
|
|
|
|
<DT><I>Table inner cutoff >= outer cutoff</I>
|
|
|
|
<DD>You specified an inner cutoff for a Coulombic table that is longer
|
|
than the global cutoff. Probably not what you wanted.
|
|
|
|
<DT><I>Temperature for MSST is not for group all</I>
|
|
|
|
<DD>User-assigned temperature to MSST fix does not compute temperature for
|
|
all atoms. Since MSST computes a global pressure, the kinetic energy
|
|
contribution from the temperature is assumed to also be for all atoms.
|
|
Thus the pressure used by MSST could be inaccurate.
|
|
|
|
<DT><I>Temperature for NPT is not for group all</I>
|
|
|
|
<DD>User-assigned temperature to NPT fix does not compute temperature for
|
|
all atoms. Since NPT computes a global pressure, the kinetic energy
|
|
contribution from the temperature is assumed to also be for all atoms.
|
|
Thus the pressure used by NPT could be inaccurate.
|
|
|
|
<DT><I>Temperature for fix modify is not for group all</I>
|
|
|
|
<DD>The temperature compute is being used with a pressure calculation
|
|
which does operate on group all, so this may be inconsistent.
|
|
|
|
<DT><I>Temperature for thermo pressure is not for group all</I>
|
|
|
|
<DD>User-assigned temperature to thermo via the thermo_modify command does
|
|
not compute temperature for all atoms. Since thermo computes a global
|
|
pressure, the kinetic energy contribution from the temperature is
|
|
assumed to also be for all atoms. Thus the pressure printed by thermo
|
|
could be inaccurate.
|
|
|
|
<DT><I>Too many common neighbors in CNA %d times</I>
|
|
|
|
<DD>More than the maximum # of neighbors was found multiple times. This
|
|
was unexpected.
|
|
|
|
<DT><I>Too many inner timesteps in fix ttm</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Too many neighbors in CNA for %d atoms</I>
|
|
|
|
<DD>More than the maximum # of neighbors was found multiple times. This
|
|
was unexpected.
|
|
|
|
<DT><I>Use special bonds = 0,1,1 with bond style fene/expand</I>
|
|
|
|
<DD>Most FENE models need this setting for the special_bonds command.
|
|
|
|
<DT><I>Use special bonds = 0,1,1 with bond style fene</I>
|
|
|
|
<DD>Most FENE models need this setting for the special_bonds command.
|
|
|
|
<DT><I>Using compute temp/deform with inconsistent fix deform remap option</I>
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<DD>Fix nvt/sllod assumes deforming atoms have a velocity profile provided
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by "remap v" or "remap none" as a fix deform option.
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<DT><I>Using compute temp/deform with no fix deform defined</I>
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<DD>This is probably an error, since it makes little sense to use
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compute temp/deform in this case.
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<DT><I>Using pair tail corrections with nonperiodic system</I>
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<DD>This is probably a bogus thing to do, since tail corrections are
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computed by integrating the density of a periodic system out to
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infinity.
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</DL>
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</HTML>
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