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9777 lines
275 KiB
HTML
<HTML>
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<CENTER><A HREF = "Section_python.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>12. Errors
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</H3>
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<P>This section describes the errors you can encounter when using LAMMPS,
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either conceptually, or as printed out by the program.
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</P>
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12.1 <A HREF = "#err_1">Common problems</A><BR>
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12.2 <A HREF = "#err_2">Reporting bugs</A><BR>
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12.3 <A HREF = "#err_3">Error & warning messages</A> <BR>
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<HR>
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<HR>
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<A NAME = "err_1"></A><H4>12.1 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. If you get an error like "Invalid ...
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style", with ... being fix, compute, pair, etc, it means that you
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mistyped the style name or that the command is part of an optional
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package which was not compiled into your executable. The list of
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available styles in your executable can be listed by using <A HREF = "Section_start.html#start_7">the -h
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command-line argument</A>. The installation
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and compilation of optional packages is explained in the <A HREF = "Section_start.html#start_3">installation
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instructions</A>.
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</P>
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<P>For a given command, LAMMPS expects certain arguments in a specified
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order. If you mess this up, LAMMPS will often flag the error, but it
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may also simply read a bogus argument and assign a value that is
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valid, but not what you wanted. E.g. trying to read the string "abc"
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as an integer value of 0. Careful reading of the associated doc page
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for the command should allow you to fix these problems. Note that
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some commands allow for variables to be specified in place of numeric
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constants so that the value can be evaluated and change over the
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course of a run. This is typically done with the syntax <I>v_name</I> for
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a parameter, where name is the name of the variable. This is only
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allowed if the command documentation says it is.
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</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 = "#err_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 = "err_2"></A><H4>12.2 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 = "err_3"></A>12.3 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.
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Error and warning messages also list the source file and line number
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where the error was generated. For example, this message
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</P>
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<P>ERROR: Illegal velocity command (velocity.cpp:78)
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</P>
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<P>means that line #78 in the file src/velocity.cpp generated the error.
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Looking in the source code may help you figure out what went wrong.
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</P>
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<P>Note that error messages from <A HREF = "Section_start.html#start_3">user-contributed
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packages</A> are not listed here. If such an
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error occurs and is not self-explanatory, you'll need to look in the
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source code or contact the author of the package.
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</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>Accelerator sharing is not currently supported on system</I>
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<DD>Multiple MPI processes cannot share the accelerator on your
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system. For NVIDIA GPUs, see the nvidia-smi command to change this
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setting.
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<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 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 mol IDs should be set for fix gcmc group atoms</I>
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<DD>The molecule flag is on, yet not all molecule ids in the fix group have
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been set to non-zero positive values by the user. This is an error since
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all atoms in the fix gcmc group are eligible for deletion, rotation, and
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translation and therefore must have valid molecule ids.
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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 read_dump x,y,z fields must be specified for scaled, triclinic coords</I>
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<DD>For triclinic boxes and scaled coordinates you must specify all 3 of
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the x,y,z fields, else LAMMPS cannot reconstruct the unscaled
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coordinates.
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<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 %ld</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 extent > half of periodic box length</I>
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<DD>This error was detected by the neigh_modify check yes setting. It is
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an error because the angle atoms are so far apart it is ambiguous how
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it should be defined.
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<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 angle 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>Append boundary must be shrink/minimum</I>
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<DD>The boundary style of the face where atoms are added
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must be of type m (shrink/minimum).
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<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>Assigning body parameters to non-body atom</I>
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<DD>Self-explanatory.
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<DT><I>Assigning ellipsoid parameters to non-ellipsoid atom</I>
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<DD>Self-explanatory.
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<DT><I>Assigning line parameters to non-line atom</I>
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<DD>Self-explanatory.
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<DT><I>Assigning tri parameters to non-tri atom</I>
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<DD>Self-explanatory.
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<DT><I>Atom ID is negative</I>
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<DD>Self-explanatory.
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<DT><I>Atom ID is too big</I>
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<DD>The limit on atom IDs is set by the SMALLBIG, BIGBIG, SMALLSMALL
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setting in your Makefile. See Section_start 2.2 of the manual for
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more details.
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<DT><I>Atom ID is zero</I>
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<DD>Either all atoms IDs must be zero or none of them.
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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 IDs must be used for molecular systems</I>
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<DD>Atom IDs are used to identify and find partner atoms in bonds.
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<DT><I>Atom count changed in fix neb</I>
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<DD>This is not allowed in a NEB calculation.
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<DT><I>Atom count is inconsistent, cannot write data file</I>
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<DD>The sum of atoms across processors does not equal the global number
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of atoms. Probably some atoms have been lost.
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<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 style template molecule must have atom types</I>
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<DD>The defined molecule(s) does not specify atom types.
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<DT><I>Atom style was redefined after using fix property/atom</I>
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<DD>This is not allowed.
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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 id command after simulation box is defined</I>
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<DD>The atom_modify id command cannot be used after a read_data,
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read_restart, or create_box command.
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<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,
|
|
read_restart, or create_box command.
|
|
|
|
<DT><I>Atom_style line can only be used in 2d simulations</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Atom_style tri can only be used in 3d simulations</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Atomfile variable could not read values</I>
|
|
|
|
<DD>Check the file assigned to the variable.
|
|
|
|
<DT><I>Atomfile variable in equal-style variable formula</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Atomfile-style variable in equal-style variable formula</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Attempt to pop empty stack in fix box/relax</I>
|
|
|
|
<DD>Internal LAMMPS error. Please report it to the developers.
|
|
|
|
<DT><I>Attempt to push beyond stack limit in fix box/relax</I>
|
|
|
|
<DD>Internal LAMMPS error. Please report it to the developers.
|
|
|
|
<DT><I>Attempting to rescale a 0.0 temperature</I>
|
|
|
|
<DD>Cannot rescale a temperature that is already 0.0.
|
|
|
|
<DT><I>Bad FENE bond</I>
|
|
|
|
<DD>Two atoms in a FENE bond have become so far apart that the bond cannot
|
|
be computed.
|
|
|
|
<DT><I>Bad TIP4P angle type for PPPM/TIP4P</I>
|
|
|
|
<DD>Specified angle type is not valid.
|
|
|
|
<DT><I>Bad TIP4P angle type for PPPMDisp/TIP4P</I>
|
|
|
|
<DD>Specified angle type is not valid.
|
|
|
|
<DT><I>Bad TIP4P bond type for PPPM/TIP4P</I>
|
|
|
|
<DD>Specified bond type is not valid.
|
|
|
|
<DT><I>Bad TIP4P bond type for PPPMDisp/TIP4P</I>
|
|
|
|
<DD>Specified bond type is not valid.
|
|
|
|
<DT><I>Bad fix ID in fix append/atoms command</I>
|
|
|
|
<DD>The value of the fix_id for keyword spatial must start with the suffix
|
|
f_.
|
|
|
|
<DT><I>Bad grid of processors</I>
|
|
|
|
<DD>The 3d grid of processors defined by the processors command does not
|
|
match the number of processors LAMMPS is being run on.
|
|
|
|
<DT><I>Bad kspace_modify kmax/ewald parameter</I>
|
|
|
|
<DD>Kspace_modify values for the kmax/ewald keyword must be integers > 0
|
|
|
|
<DT><I>Bad kspace_modify slab parameter</I>
|
|
|
|
<DD>Kspace_modify value for the slab/volume keyword must be >= 2.0.
|
|
|
|
<DT><I>Bad matrix inversion in mldivide3</I>
|
|
|
|
<DD>This error should not occur unless the matrix is badly formed.
|
|
|
|
<DT><I>Bad principal moments</I>
|
|
|
|
<DD>Fix rigid did not compute the principal moments of inertia of a rigid
|
|
group of atoms correctly.
|
|
|
|
<DT><I>Bad quadratic solve for particle/line collision</I>
|
|
|
|
<DD>This is an internal error. It should nornally not occur.
|
|
|
|
<DT><I>Bad quadratic solve for particle/tri collision</I>
|
|
|
|
<DD>This is an internal error. It should nornally not occur.
|
|
|
|
<DT><I>Bad real space Coulomb cutoff in fix tune/kspace</I>
|
|
|
|
<DD>Fix tune/kspace tried to find the optimal real space Coulomb cutoff using
|
|
the Newton-Rhaphson method, but found a non-positive or NaN cutoff
|
|
|
|
<DT><I>Balance command before simulation box is defined</I>
|
|
|
|
<DD>The balance command cannot be used before a read_data, read_restart,
|
|
or create_box command.
|
|
|
|
<DT><I>Balance dynamic string is invalid</I>
|
|
|
|
<DD>The string can only contain the characters "x", "y", or "z".
|
|
|
|
<DT><I>Balance produced bad splits</I>
|
|
|
|
<DD>This should not occur. It means two or more cutting plane locations
|
|
are on top of each other or out of order. Report the problem to the
|
|
developers.
|
|
|
|
<DT><I>Bias compute does not calculate a velocity bias</I>
|
|
|
|
<DD>The specified compute must compute a bias for temperature.
|
|
|
|
<DT><I>Bias compute does not calculate temperature</I>
|
|
|
|
<DD>The specified compute must compute temperature.
|
|
|
|
<DT><I>Bias compute group does not match compute group</I>
|
|
|
|
<DD>The specified compute must operate on the same group as the parent
|
|
compute.
|
|
|
|
<DT><I>Big particle in fix srd cannot be point particle</I>
|
|
|
|
<DD>Big particles must be extended spheriods or ellipsoids.
|
|
|
|
<DT><I>Bigint setting in lmptype.h is invalid</I>
|
|
|
|
<DD>Size of bigint is less than size of tagint.
|
|
|
|
<DT><I>Bigint setting in lmptype.h is not compatible</I>
|
|
|
|
<DD>Format of bigint stored in restart file is not consistent with LAMMPS
|
|
version you are running. See the settings in src/lmptype.h
|
|
|
|
<DT><I>Bitmapped lookup tables require int/float be same size</I>
|
|
|
|
<DD>Cannot use pair tables on this machine, because of word sizes. Use
|
|
the pair_modify command with table 0 instead.
|
|
|
|
<DT><I>Bitmapped table in file does not match requested table</I>
|
|
|
|
<DD>Setting for bitmapped table in pair_coeff command must match table
|
|
in file exactly.
|
|
|
|
<DT><I>Bitmapped table is incorrect length in table file</I>
|
|
|
|
<DD>Number of table entries is not a correct power of 2.
|
|
|
|
<DT><I>Bond and angle potentials must be defined for TIP4P</I>
|
|
|
|
<DD>Cannot use TIP4P pair potential unless bond and angle potentials
|
|
are defined.
|
|
|
|
<DT><I>Bond atom missing in box size check</I>
|
|
|
|
<DD>The 2nd atoms needed to compute a particular bond is missing on this
|
|
processor. Typically this is because the pairwise cutoff is set too
|
|
short or the bond has blown apart and an atom is too far away.
|
|
|
|
<DT><I>Bond atom missing in delete_bonds</I>
|
|
|
|
<DD>The delete_bonds command cannot find one or more atoms in a particular
|
|
bond on a particular processor. The pairwise cutoff is too short or
|
|
the atoms are too far apart to make a valid bond.
|
|
|
|
<DT><I>Bond atom missing in image check</I>
|
|
|
|
<DD>The 2nd atom in a particular bond is missing on this processor.
|
|
Typically this is because the pairwise cutoff is set too short or the
|
|
bond has blown apart and an atom is too far away.
|
|
|
|
<DT><I>Bond atom missing in set command</I>
|
|
|
|
<DD>The set command cannot find one or more atoms in a particular bond on
|
|
a particular processor. The pairwise cutoff is too short or the atoms
|
|
are too far apart to make a valid bond.
|
|
|
|
<DT><I>Bond atoms %d %d missing on proc %d at step %ld</I>
|
|
|
|
<DD>The 2nd atom needed to compute a particular bond is missing on this
|
|
processor. Typically this is because the pairwise cutoff is set too
|
|
short or the bond has blown apart and an atom is too far away.
|
|
|
|
<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 extent > half of periodic box length</I>
|
|
|
|
<DD>This error was detected by the neigh_modify check yes setting. It is
|
|
an error because the bond atoms are so far apart it is ambiguous how
|
|
it should be defined.
|
|
|
|
<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 bond 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 cannot be used with atom style template</I>
|
|
|
|
<DD>This bond style can change the bond topology which is not
|
|
allowed with this atom style.
|
|
|
|
<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 restart files must use % or neither</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Both restart files must use MPI-IO or neither</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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>Box command after simulation box is defined</I>
|
|
|
|
<DD>The box command cannot be used after a read_data, read_restart, or
|
|
create_box command.
|
|
|
|
<DT><I>CPU neighbor lists must be used for ellipsoid/sphere mix.</I>
|
|
|
|
<DD>When using Gay-Berne or RE-squared pair styles with both ellipsoidal and
|
|
spherical particles, the neighbor list must be built on the CPU
|
|
|
|
<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>Can only use -plog with multiple partitions</I>
|
|
|
|
<DD>Self-explanatory. See doc page discussion of command-line switches.
|
|
|
|
<DT><I>Can only use -pscreen with multiple partitions</I>
|
|
|
|
<DD>Self-explanatory. See doc page discussion of command-line switches.
|
|
|
|
<DT><I>Can only use NEB with 1-processor replicas</I>
|
|
|
|
<DD>This is current restriction for NEB as implemented in LAMMPS.
|
|
|
|
<DT><I>Can only use TAD with 1-processor replicas for NEB</I>
|
|
|
|
<DD>This is current restriction for NEB as implemented in LAMMPS.
|
|
|
|
<DT><I>Cannot (yet) do analytic differentiation with pppm/gpu</I>
|
|
|
|
<DD>This is a current restriction of this command.
|
|
|
|
<DT><I>Cannot (yet) use 'electron' units with dipoles</I>
|
|
|
|
<DD>This feature is not yet supported.
|
|
|
|
<DT><I>Cannot (yet) use Ewald with triclinic box and slab correction</I>
|
|
|
|
<DD>This feature is not yet supported.
|
|
|
|
<DT><I>Cannot (yet) use K-space slab correction with compute group/group</I>
|
|
|
|
<DD>This option is not yet supported.
|
|
|
|
<DT><I>Cannot (yet) use K-space slab correction with compute group/group for triclinic systems</I>
|
|
|
|
<DD>This option is not yet supported.
|
|
|
|
<DT><I>Cannot (yet) use MSM with 2d simulation</I>
|
|
|
|
<DD>This feature is not yet supported.
|
|
|
|
<DT><I>Cannot (yet) use PPPM with triclinic box and TIP4P</I>
|
|
|
|
<DD>This feature is not yet supported.
|
|
|
|
<DT><I>Cannot (yet) use PPPM with triclinic box and kspace_modify diff ad</I>
|
|
|
|
<DD>This feature is not yet supported.
|
|
|
|
<DT><I>Cannot (yet) use PPPM with triclinic box and slab correction</I>
|
|
|
|
<DD>This feature is not yet supported.
|
|
|
|
<DT><I>Cannot (yet) use kspace slab correction with long-range dipoles and non-neutral systems or per-atom energy</I>
|
|
|
|
<DD>This feature is not yet supported.
|
|
|
|
<DT><I>Cannot (yet) use kspace_modify diff ad with compute group/group</I>
|
|
|
|
<DD>This option is not yet supported.
|
|
|
|
<DT><I>Cannot (yet) use kspace_style pppm/stagger with triclinic systems</I>
|
|
|
|
<DD>This feature is not yet supported.
|
|
|
|
<DT><I>Cannot (yet) use single precision with MSM (remove -DFFT_SINGLE from Makefile and recompile)</I>
|
|
|
|
<DD>Single precision cannot be used with MSM.
|
|
|
|
<DT><I>Cannot add atoms to fix move variable</I>
|
|
|
|
<DD>Atoms can not be added afterwards to this fix option.
|
|
|
|
<DT><I>Cannot append atoms to a triclinic box</I>
|
|
|
|
<DD>The simulation box must be defined with edges alligned with the
|
|
Cartesian axes.
|
|
|
|
<DT><I>Cannot balance in z dimension for 2d simulation</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot change box ortho/triclinic with certain fixes defined</I>
|
|
|
|
<DD>This is because those fixes store the shape of the box. You need to
|
|
use unfix to discard the fix, change the box, then redefine a new
|
|
fix.
|
|
|
|
<DT><I>Cannot change box ortho/triclinic with dumps defined</I>
|
|
|
|
<DD>This is because some dumps store the shape of the box. You need to
|
|
use undump to discard the dump, change the box, then redefine a new
|
|
dump.
|
|
|
|
<DT><I>Cannot change box tilt factors for orthogonal box</I>
|
|
|
|
<DD>Cannot use tilt factors unless the simulation box is non-orthogonal.
|
|
|
|
<DT><I>Cannot change box to orthogonal when tilt is non-zero</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot change box z boundary to nonperiodic for a 2d simulation</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 dump_modify every for dump xtc</I>
|
|
|
|
<DD>The frequency of writing dump xtc snapshots cannot be changed.
|
|
|
|
<DT><I>Cannot change timestep once fix srd is setup</I>
|
|
|
|
<DD>This is because various SRD properties depend on the timestep
|
|
size.
|
|
|
|
<DT><I>Cannot change timestep with fix pour</I>
|
|
|
|
<DD>This is because fix pour pre-computes the time delay for particles to
|
|
fall out of the insertion volume due to gravity.
|
|
|
|
<DT><I>Cannot change_box after reading restart file with per-atom info</I>
|
|
|
|
<DD>This is because the restart file info cannot be migrated with the
|
|
atoms. You can get around this by performing a 0-timestep run which
|
|
will assign the restart file info to actual atoms.
|
|
|
|
<DT><I>Cannot change_box in xz or yz for 2d simulation</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot change_box in z dimension for 2d simulation</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot close restart file - MPI error: %s</I>
|
|
|
|
<DD>This error was generated by MPI when reading/writing an MPI-IO restart
|
|
file.
|
|
|
|
<DT><I>Cannot compute PPPM G</I>
|
|
|
|
<DD>The Ewald factor could not be computed for the current choice of
|
|
grid size, cutoff, accuracy.
|
|
|
|
<DT><I>Cannot compute initial g_ewald_disp</I>
|
|
|
|
<DD>LAMMPS failed to compute an initial guess for the PPPM_disp g_ewald_6
|
|
factor that partitions the computation between real space and k-space
|
|
for Disptersion interactions.
|
|
|
|
<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/grow a vector/array of pointers for %s</I>
|
|
|
|
<DD>LAMMPS code is making an illegal call to the templated memory
|
|
allocaters, to create a vector or array of pointers.
|
|
|
|
<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>A simulation box can only be defined once.
|
|
|
|
<DT><I>Cannot currently use pair reax with pair hybrid</I>
|
|
|
|
<DD>This is not yet supported.
|
|
|
|
<DT><I>Cannot currently use pppm/gpu with fix balance.</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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_atoms after reading restart file with per-atom info</I>
|
|
|
|
<DD>This is because the restart file info cannot be migrated with the
|
|
atoms. You can get around this by performing a 0-timestep run which
|
|
will assign the restart file info to actual atoms.
|
|
|
|
<DT><I>Cannot do GCMC on 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 dump sort on atom IDs with no atom IDs defined</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot dump sort when multiple dump files are written</I>
|
|
|
|
<DD>In this mode, each processor dumps its atoms to a file, so
|
|
no sorting is allowed.
|
|
|
|
<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 mix molecular and molecule template atom styles</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot open -reorder file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot open ADP potential file %s</I>
|
|
|
|
<DD>The specified ADP potential file cannot be opened. Check that the
|
|
path and name are correct.
|
|
|
|
<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 BOP potential file %s</I>
|
|
|
|
<DD>The specified BOP 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 COMB3 C library file</I>
|
|
|
|
<DD>The extra lib.comb3 file for carbon cannot be opened. Check that it
|
|
exists.
|
|
|
|
<DT><I>Cannot open COMB3 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 LCBOP potential file %s</I>
|
|
|
|
<DD>The specified LCBOP 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 potential file cannot be opened. Check that the path
|
|
and name are correct.
|
|
|
|
<DT><I>Cannot open balance output file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot open custom file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot open data file %s</I>
|
|
|
|
<DD>The specified 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. If the file is a compressed file, also check that the gzip
|
|
executable can be found and run.
|
|
|
|
<DT><I>Cannot open file variable 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 balance output file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 rigid infile %s</I>
|
|
|
|
<DD>The specified file cannot be opened. Check that the path and name are
|
|
correct.
|
|
|
|
<DT><I>Cannot open fix rigid restart file %s</I>
|
|
|
|
<DD>The specified file cannot be opened. Check that the path and name are
|
|
correct.
|
|
|
|
<DT><I>Cannot open fix rigid/small infile %s</I>
|
|
|
|
<DD>The specified file 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 was compiled without support for reading and writing gzipped
|
|
files through a pipeline to the gzip program with -DLAMMPS_GZIP.
|
|
|
|
<DT><I>Cannot open input script %s</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot open log.cite file</I>
|
|
|
|
<DD>This file is created when you use some LAMMPS features, to indicate
|
|
what paper you should cite on behalf of those who implemented
|
|
the feature. Check that you have write priveleges into the directory
|
|
you are running in.
|
|
|
|
<DT><I>Cannot open log.lammps for writing</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</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 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 molecule file %s</I>
|
|
|
|
<DD>The specified file cannot be opened. Check that the path and name are
|
|
correct.
|
|
|
|
<DT><I>Cannot open nb3b/harmonic potential file %s</I>
|
|
|
|
<DD>The specified potential file 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 print file %s</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot open processors output file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot open restart file %s</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot open restart file for reading - MPI error: %s</I>
|
|
|
|
<DD>This error was generated by MPI when reading/writing an MPI-IO restart
|
|
file.
|
|
|
|
<DT><I>Cannot open restart file for writing - MPI error: %s</I>
|
|
|
|
<DD>This error was generated by MPI when reading/writing an MPI-IO restart
|
|
file.
|
|
|
|
<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 from restart file - MPI error: %s</I>
|
|
|
|
<DD>This error was generated by MPI when reading/writing an MPI-IO restart
|
|
file.
|
|
|
|
<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 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 bond topology types for atom style template</I>
|
|
|
|
<DD>The bond, angle, etc types cannot be changed for this atom style since
|
|
they are static settings in the molecule template files.
|
|
|
|
<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 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 meso_rho for this atom style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot set non-zero image flag for non-periodic dimension</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot set non-zero z velocity for 2d simulation</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot set quaternion for atom that has none</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 restart file size - MPI error: %s</I>
|
|
|
|
<DD>This error was generated by MPI when reading/writing an MPI-IO restart
|
|
file.
|
|
|
|
<DT><I>Cannot set temperature for fix rigid/nph</I>
|
|
|
|
<DD>The temp keyword cannot be specified.
|
|
|
|
<DT><I>Cannot set theta for atom that is not a line</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 set variable z velocity for 2d simulation</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot skew triclinic box in z for 2d simulation</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use -cuda on without USER-CUDA installed</I>
|
|
|
|
<DD>The USER-CUDA package must be installed via "make yes-user-cuda"
|
|
before LAMMPS is built.
|
|
|
|
<DT><I>Cannot use -reorder after -partition</I>
|
|
|
|
<DD>Self-explanatory. See doc page discussion of command-line switches.
|
|
|
|
<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/disp solver on system with no charge, dipole, or LJ particles</I>
|
|
|
|
<DD>No atoms in system have a non-zero charge or dipole, or are LJ particles. Change
|
|
charges/dipoles or change options of the kspace solver/pair style.
|
|
|
|
<DT><I>Cannot use EwaldDisp with 2d simulation</I>
|
|
|
|
<DD>This is a current restriction of this command.
|
|
|
|
<DT><I>Cannot use NEB unless atom map exists</I>
|
|
|
|
<DD>Use the atom_modify command to create an atom map.
|
|
|
|
<DT><I>Cannot use NEB with a single replica</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use NEB with atom_modify sort enabled</I>
|
|
|
|
<DD>This is current restriction for NEB implemented in LAMMPS.
|
|
|
|
<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 PPPMDisp with 2d simulation</I>
|
|
|
|
<DD>The kspace style pppm/disp cannot be used in 2d simulations. You can
|
|
use 2d pppm/disp in a 3d simulation; see the kspace_modify command.
|
|
|
|
<DT><I>Cannot use PRD with a changing box</I>
|
|
|
|
<DD>The current box dimensions are not copied between replicas
|
|
|
|
<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 TAD unless atom map exists for NEB</I>
|
|
|
|
<DD>See atom_modify map command to set this.
|
|
|
|
<DT><I>Cannot use TAD with a single replica for NEB</I>
|
|
|
|
<DD>NEB requires multiple replicas.
|
|
|
|
<DT><I>Cannot use TAD with atom_modify sort enabled for NEB</I>
|
|
|
|
<DD>This is a current restriction of NEB.
|
|
|
|
<DT><I>Cannot use a damped dynamics min style with fix box/relax</I>
|
|
|
|
<DD>This is a current restriction in LAMMPS. Use another minimizer
|
|
style.
|
|
|
|
<DT><I>Cannot use a damped dynamics min style with per-atom DOF</I>
|
|
|
|
<DD>This is a current restriction in LAMMPS. Use another minimizer
|
|
style.
|
|
|
|
<DT><I>Cannot use append/atoms in periodic dimension</I>
|
|
|
|
<DD>The boundary style of the face where atoms are added can not be of
|
|
type p (periodic).
|
|
|
|
<DT><I>Cannot use atomfile-style variable unless atom map exists</I>
|
|
|
|
<DD>Self-explanatory. See the atom_modify command to create a map.
|
|
|
|
<DT><I>Cannot use compute cluster/atom unless atoms have IDs</I>
|
|
|
|
<DD>Atom IDs are used to identify clusters.
|
|
|
|
<DT><I>Cannot use cwiggle in variable formula between runs</I>
|
|
|
|
<DD>This is a function of elapsed time.
|
|
|
|
<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 dump_modify fileper without % in dump file name</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use dump_modify nfile without % in dump file name</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use fix GPU with USER-CUDA mode enabled</I>
|
|
|
|
<DD>You cannot use both the GPU and USER-CUDA packages
|
|
together. Use one or the other.
|
|
|
|
<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 ave/spatial z for 2 dimensional model</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use fix bond/break with non-molecular systems</I>
|
|
|
|
<DD>Only systems with bonds that can be changed can be used. Atom_style
|
|
template does not qualify.
|
|
|
|
<DT><I>Cannot use fix bond/create with non-molecular systems</I>
|
|
|
|
<DD>Only systems with bonds that can be changed can be used. Atom_style
|
|
template does not qualify.
|
|
|
|
<DT><I>Cannot use fix bond/swap with non-molecular systems</I>
|
|
|
|
<DD>Only systems with bonds that can be changed can be used. Atom_style
|
|
template does not qualify.
|
|
|
|
<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 box/relax with both relaxation and scaling on a tilt factor</I>
|
|
|
|
<DD>When specifying scaling on a tilt factor component, that component can not
|
|
also be controlled by the barostat. E.g. if scalexy yes is specified and
|
|
also keyword tri or xy, this is wrong.
|
|
|
|
<DT><I>Cannot use fix box/relax with tilt factor scaling on a 2nd non-periodic dimension</I>
|
|
|
|
<DD>When specifying scaling on a tilt factor component, the 2nd of the two
|
|
dimensions must be periodic. E.g. if the xy component is specified,
|
|
then the y dimension must be periodic.
|
|
|
|
<DT><I>Cannot use fix deform on a shrink-wrapped boundary</I>
|
|
|
|
<DD>The x, y, z options cannot be applied to shrink-wrapped
|
|
dimensions.
|
|
|
|
<DT><I>Cannot use fix deform tilt on a shrink-wrapped 2nd dim</I>
|
|
|
|
<DD>This is because the shrink-wrapping will change the value
|
|
of the strain implied by the tilt factor.
|
|
|
|
<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 deposit rigid and not molecule</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use fix deposit rigid and shake</I>
|
|
|
|
<DD>These two attributes are conflicting.
|
|
|
|
<DT><I>Cannot use fix deposit shake and not molecule</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use fix enforce2d with 3d simulation</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use fix gcmc in a 2d simulation</I>
|
|
|
|
<DD>Fix gcmc is set up to run in 3d only. No 2d simulations with fix gcmc
|
|
are allowed.
|
|
|
|
<DT><I>Cannot use fix gcmc with a triclinic box</I>
|
|
|
|
<DD>Fix gcmc is set up to run with othogonal boxes only. Simulations with
|
|
triclinic boxes and fix gcmc are not allowed.
|
|
|
|
<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 nvt/npt/nph with both xy dynamics and xy scaling</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use fix nvt/npt/nph with both xz dynamics and xz scaling</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use fix nvt/npt/nph with both yz dynamics and yz scaling</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use fix nvt/npt/nph with xy scaling when y is non-periodic dimension</I>
|
|
|
|
<DD>The 2nd dimension in the barostatted tilt factor must be periodic.
|
|
|
|
<DT><I>Cannot use fix nvt/npt/nph with xz scaling when z is non-periodic dimension</I>
|
|
|
|
<DD>The 2nd dimension in the barostatted tilt factor must be periodic.
|
|
|
|
<DT><I>Cannot use fix nvt/npt/nph with yz scaling when z is non-periodic dimension</I>
|
|
|
|
<DD>The 2nd dimension in the barostatted tilt factor must be periodic.
|
|
|
|
<DT><I>Cannot use fix pour rigid and not molecule</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use fix pour rigid and shake</I>
|
|
|
|
<DD>These two attributes are conflicting.
|
|
|
|
<DT><I>Cannot use fix pour shake and not molecule</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use fix pour with triclinic box</I>
|
|
|
|
<DD>This option 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 rigid npt/nph 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 rigid 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 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 tune/kspace without a kspace style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use fix tune/kspace without a pair style</I>
|
|
|
|
<DD>This fix (tune/kspace) can only be used when a pair style has been specified.
|
|
|
|
<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 fix wall/reflect in periodic dimension</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use fix wall/reflect zlo/zhi for a 2d simulation</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use fix wall/srd in periodic dimension</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use fix wall/srd more than once</I>
|
|
|
|
<DD>Nor is their a need to since multiple walls can be specified
|
|
in one command.
|
|
|
|
<DT><I>Cannot use fix wall/srd without fix srd</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use fix wall/srd zlo/zhi for a 2d simulation</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use fix_deposit unless atoms have IDs</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use fix_pour unless atoms have IDs</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use force/hybrid_neigh with triclinic box</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use force/neigh with triclinic box</I>
|
|
|
|
<DD>This is a current limitation of the GPU implementation
|
|
in LAMMPS.
|
|
|
|
<DT><I>Cannot use include command within an if command</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 kspace solver with selected options on system with no charge</I>
|
|
|
|
<DD>No atoms in system have a non-zero charge. Change charges or change
|
|
options of the kspace solver/pair style.
|
|
|
|
<DT><I>Cannot use lines with fix srd unless overlap is set</I>
|
|
|
|
<DD>This is because line segements are connected to each other.
|
|
|
|
<DT><I>Cannot use multiple fix wall commands with pair brownian</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use multiple fix wall commands with pair lubricate</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use multiple fix wall commands with pair lubricate/poly</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use multiple fix wall commands with pair lubricateU</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use neigh_modify exclude with GPU neighbor builds</I>
|
|
|
|
<DD>This is a current limitation of the GPU implementation
|
|
in LAMMPS.
|
|
|
|
<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 beck/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with born/coul/long/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with born/coul/wolf/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with born/gpu pair style</I>
|
|
|
|
<DD>Self-explantory.
|
|
|
|
<DT><I>Cannot use newton pair with buck/coul/cut/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with buck/coul/long/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with buck/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with colloid/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with coul/dsf/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with coul/long/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with dipole/cut/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with eam/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with gauss/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with gayberne/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with lj/charmm/coul/long/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with lj/class2/coul/long/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with lj/class2/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with lj/cut/coul/cut/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with lj/cut/coul/debye/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with lj/cut/coul/dsf/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with lj/cut/coul/long/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with lj/cut/coul/msm/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with lj/cut/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with lj/expand/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with lj/gromacs/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with lj96/cut/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with mie/cut/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with morse/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with resquared/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with soft/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with table/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with yukawa/colloid/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use newton pair with yukawa/gpu pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use non-zero forces in an energy minimization</I>
|
|
|
|
<DD>Fix setforce cannot be used in this manner. Use fix addforce
|
|
instead.
|
|
|
|
<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 EwaldDisp</I>
|
|
|
|
<DD>For kspace style ewald/disp, all 3 dimensions must have periodic
|
|
boundaries unless you use the kspace_modify command to define a 2d
|
|
slab with a non-periodic z dimension.
|
|
|
|
<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 nonperiodic boundaries with PPPMDisp</I>
|
|
|
|
<DD>For kspace style pppm/disp, all 3 dimensions must have periodic
|
|
boundaries unless you use the kspace_modify command to define a 2d
|
|
slab with a non-periodic z dimension.
|
|
|
|
<DT><I>Cannot use order greater than 8 with pppm/gpu.</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use pair hybrid with GPU neighbor list builds</I>
|
|
|
|
<DD>Neighbor list builds must be done on the CPU for this pair style.
|
|
|
|
<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 processors part command without using partitions</I>
|
|
|
|
<DD>See the command-line -partition switch.
|
|
|
|
<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 set mol with no molecule IDs defined</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use swiggle in variable formula between runs</I>
|
|
|
|
<DD>This is a function of elapsed time.
|
|
|
|
<DT><I>Cannot use tris with fix srd unless overlap is set</I>
|
|
|
|
<DD>This is because triangles are connected to each other.
|
|
|
|
<DT><I>Cannot use variable energy with constant efield in fix efield</I>
|
|
|
|
<DD>LAMMPS computes the energy itself when the E-field is constant.
|
|
|
|
<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 variable every setting for dump xtc</I>
|
|
|
|
<DD>The format of this file requires snapshots at regular intervals.
|
|
|
|
<DT><I>Cannot use vdisplace in variable formula between runs</I>
|
|
|
|
<DD>This is a function of elapsed time.
|
|
|
|
<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 use write_restart fileper without % in restart file name</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use write_restart nfile without % in restart file name</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 write to restart file - MPI error: %s</I>
|
|
|
|
<DD>This error was generated by MPI when reading/writing an MPI-IO restart
|
|
file.
|
|
|
|
<DT><I>Cannot zero Langevin force of 0 atoms</I>
|
|
|
|
<DD>The group has zero atoms, so you cannot request its force
|
|
be zeroed.
|
|
|
|
<DT><I>Cannot zero gld force for zero atoms</I>
|
|
|
|
<DD>There are no atoms currently in the group.
|
|
|
|
<DT><I>Cannot zero momentum of no atoms</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Change_box command before simulation box is defined</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Change_box volume used incorrectly</I>
|
|
|
|
<DD>The "dim volume" option must be used immediately following one or two
|
|
settings for "dim1 ..." (and optionally "dim2 ...") and must be for a
|
|
different dimension, i.e. dim != dim1 and dim != dim2.
|
|
|
|
<DT><I>Communicate group != atom_modify first group</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute ID for compute atom/molecule does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute ID for compute reduce does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute ID for compute slice 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 atom/molecule compute array is accessed out-of-range</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute atom/molecule compute does not calculate a per-atom array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute atom/molecule compute does not calculate a per-atom vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute atom/molecule compute does not calculate per-atom values</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute atom/molecule fix array is accessed out-of-range</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute atom/molecule fix does not calculate a per-atom array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute atom/molecule fix does not calculate a per-atom vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute atom/molecule fix does not calculate per-atom values</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute atom/molecule requires molecular atom style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute atom/molecule variable is not atom-style variable</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute body/local requires atom style body</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 cluster/atom cutoff is longer than pairwise cutoff</I>
|
|
|
|
<DD>Cannot identify clusters beyond cutoff.
|
|
|
|
<DT><I>Compute cluster/atom requires a pair style be defined</I>
|
|
|
|
<DD>This is so that the pair style defines a cutoff distance which
|
|
is used to find clusters.
|
|
|
|
<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 contact/atom requires a pair style be defined</I>
|
|
|
|
<DD>Self-explantory.
|
|
|
|
<DT><I>Compute contact/atom requires atom style sphere</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 requires atom style ellipsoid or line or tri</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute erotate/asphere requires extended particles</I>
|
|
|
|
<DD>This compute cannot be used with point paritlces.
|
|
|
|
<DT><I>Compute erotate/rigid with non-rigid fix-ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute erotate/sphere requires atom style sphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute erotate/sphere/atom requires atom style sphere</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 inertia/molecule requires molecular atom style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute ke/rigid with non-rigid fix-ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute msd/molecule requires molecular atom style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute nve/asphere requires atom style ellipsoid</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute nvt/nph/npt asphere requires atom style ellipsoid</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute pair must use group all</I>
|
|
|
|
<DD>Pair styles accumlate energy on all atoms.
|
|
|
|
<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 floating point vector does not exist</I>
|
|
|
|
<DD>The command is accessing a vector added by the fix property/atom
|
|
command, that does not exist.
|
|
|
|
<DT><I>Compute property/atom for atom property that isn't allocated</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute property/atom integer vector does not exist</I>
|
|
|
|
<DD>The command is accessing a vector added by the fix property/atom
|
|
command, that does not exist.
|
|
|
|
<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 does not (yet) work with atom_style template</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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>An index for the array is out of bounds.
|
|
|
|
<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>An index for the array is out of bounds.
|
|
|
|
<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 slice compute array is accessed out-of-range</I>
|
|
|
|
<DD>An index for the array is out of bounds.
|
|
|
|
<DT><I>Compute slice compute does not calculate a global array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute slice compute does not calculate a global vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute slice compute does not calculate global vector or array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute slice compute vector is accessed out-of-range</I>
|
|
|
|
<DD>The index for the vector is out of bounds.
|
|
|
|
<DT><I>Compute slice fix array is accessed out-of-range</I>
|
|
|
|
<DD>An index for the array is out of bounds.
|
|
|
|
<DT><I>Compute slice fix does not calculate a global array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute slice fix does not calculate a global vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute slice fix does not calculate global vector or array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute slice fix vector is accessed out-of-range</I>
|
|
|
|
<DD>The index for the vector is out of bounds.
|
|
|
|
<DT><I>Compute temp/asphere requires atom style ellipsoid</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 style sphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute ti kspace style does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute ti pair style does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Compute ti tail when pair style does not compute tail corrections</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 adjust g_ewald_6</I>
|
|
|
|
<DD>The Newton-Raphson solver failed to converge to a good value for
|
|
g_ewald. This error should not occur for typical problems. Please
|
|
send an email to the developers.
|
|
|
|
<DT><I>Could not compute g_ewald</I>
|
|
|
|
<DD>The Newton-Raphson solver failed to converge to a good value for
|
|
g_ewald. This error should not occur for typical problems. Please
|
|
send an email to the developers.
|
|
|
|
<DT><I>Could not compute grid size</I>
|
|
|
|
<DD>The code is unable to compute a grid size consistent with the desired
|
|
accuracy. This error should not occur for typical problems. Please
|
|
send an email to the developers.
|
|
|
|
<DT><I>Could not compute grid size for Coulomb interaction</I>
|
|
|
|
<DD>The code is unable to compute a grid size consistent with the desired
|
|
accuracy. This error should not occur for typical problems. Please
|
|
send an email to the developers.
|
|
|
|
<DT><I>Could not compute grid size for Dispersion</I>
|
|
|
|
<DD>The code is unable to compute a grid size consistent with the desired
|
|
accuracy. This error should not occur for typical problems. Please
|
|
send an email to the developers.
|
|
|
|
<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 for the PPPM solver failed, typically due
|
|
to lack of memory. This is an unusual error. Check the
|
|
size of the FFT grid you are requesting.
|
|
|
|
<DT><I>Could not create 3d grid of processors</I>
|
|
|
|
<DD>The specified constraints did not allow a Px by Py by Pz grid to be
|
|
created where Px * Py * Pz = P = total number of processors.
|
|
|
|
<DT><I>Could not create 3d remap plan</I>
|
|
|
|
<DD>The FFT setup in pppm failed.
|
|
|
|
<DT><I>Could not create numa grid of processors</I>
|
|
|
|
<DD>The specified constraints did not allow this style of grid to be
|
|
created. Usually this is because the total processor count is not a
|
|
multiple of the cores/node or the user specified processor count is >
|
|
1 in one of the dimensions.
|
|
|
|
<DT><I>Could not create twolevel 3d grid of processors</I>
|
|
|
|
<DD>The specified constraints did not allow this style of grid to be
|
|
created.
|
|
|
|
<DT><I>Could not find atom_modify first group ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find change_box group ID</I>
|
|
|
|
<DD>Group ID used in the change_box command does not exist.
|
|
|
|
<DT><I>Could not find compute ID for PRD</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find compute ID for TAD</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 vacf fix ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Could not find compute/voronoi surface group ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 dump custom compute ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 gcmc rotation group ID</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 srd group ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 variable name</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 find/initialize a specified accelerator device</I>
|
|
|
|
<DD>Could not initialize at least one of the devices specified for the gpu
|
|
package
|
|
|
|
<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>Coulomb PPPMDisp order has been reduced below minorder</I>
|
|
|
|
<DD>The default minimum order is 2. This can be reset by the
|
|
kspace_modify minorder command.
|
|
|
|
<DT><I>Coulomb cut not supported in pair_style buck/long/coul/coul</I>
|
|
|
|
<DD>Must use long-range Coulombic interactions.
|
|
|
|
<DT><I>Coulomb cut not supported in pair_style lj/long/coul/long</I>
|
|
|
|
<DD>Must use long-range Coulombic interactions.
|
|
|
|
<DT><I>Coulomb cut not supported in pair_style lj/long/tip4p/long</I>
|
|
|
|
<DD>Must use long-range Coulombic interactions.
|
|
|
|
<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>Coulombic cut not supported in pair_style lj/long/dipole/long</I>
|
|
|
|
<DD>Must use long-range Coulombic interactions.
|
|
|
|
<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 molecule has atom IDs, but system does not</I>
|
|
|
|
<DD>The atom_style id command can be used to force atom IDs to be stored.
|
|
|
|
<DT><I>Create_atoms molecule must have atom types</I>
|
|
|
|
<DD>The defined molecule does not specify atom types.
|
|
|
|
<DT><I>Create_atoms molecule must have coordinates</I>
|
|
|
|
<DD>The defined molecule does not specify coordinates.
|
|
|
|
<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>Self-explanatory.
|
|
|
|
<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>Cut-offs missing in pair_style lj/long/dipole/long</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cutoffs missing in pair_style buck/long/coul/long</I>
|
|
|
|
<DD>Self-exlanatory.
|
|
|
|
<DT><I>Cutoffs missing in pair_style lj/long/coul/long</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 pressure for fix rigid/nph</I>
|
|
|
|
<DD>The press keyword must be specified.
|
|
|
|
<DT><I>Did not set temperature for fix rigid/nvt</I>
|
|
|
|
<DD>The temp keyword must be specified.
|
|
|
|
<DT><I>Did not set temperature or pressure for fix rigid/npt</I>
|
|
|
|
<DD>The temp and press keywords must be specified.
|
|
|
|
<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 %ld</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/improper extent > half of periodic box length</I>
|
|
|
|
<DD>This error was detected by the neigh_modify check yes setting. It is
|
|
an error because the dihedral atoms are so far apart it is ambiguous
|
|
how it should be defined.
|
|
|
|
<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>Dispersion PPPMDisp order has been reduced below minorder</I>
|
|
|
|
<DD>The default minimum order is 2. This can be reset by the
|
|
kspace_modify minorder 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>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>Double precision is not supported on this accelerator</I>
|
|
|
|
<DD>Self-explanatory
|
|
|
|
<DT><I>Dump cfg arguments can not mix xs|ys|zs with xsu|ysu|zsu</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump cfg arguments must start with 'mass type xs ys zs' or 'mass type xsu ysu zsu'</I>
|
|
|
|
<DD>This is a requirement of the CFG output format. See the dump cfg doc
|
|
page for more details.
|
|
|
|
<DT><I>Dump cfg requires one snapshot per file</I>
|
|
|
|
<DD>Use the wildcard "*" character in the filename.
|
|
|
|
<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 of non-matching # of atoms</I>
|
|
|
|
<DD>Every snapshot written by dump dcd must contain the same # of atoms.
|
|
|
|
<DT><I>Dump dcd requires sorting by atom ID</I>
|
|
|
|
<DD>Use the dump_modify sort command to enable this.
|
|
|
|
<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 file MPI-IO output not allowed with % in filename</I>
|
|
|
|
<DD>This is because a % signifies one file per processor and MPI-IO
|
|
creates one large file for all processors.
|
|
|
|
<DT><I>Dump file does not contain requested snapshot</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump file is incorrectly formatted</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump image bond not allowed with no bond types</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump image cannot perform sorting</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump image persp option is not yet supported</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump image requires one snapshot per file</I>
|
|
|
|
<DD>Use a "*" in the filename.
|
|
|
|
<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 cannot sort by atom ID</I>
|
|
|
|
<DD>This is because dump local does not really dump per-atom info.
|
|
|
|
<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 bcolor not allowed with no bond types</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump modify bdiam not allowed with no bond types</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 sort column is invalid</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump xtc requires sorting by atom ID</I>
|
|
|
|
<DD>Use the dump_modify sort command to enable this.
|
|
|
|
<DT><I>Dump_modify buffer yes not allowed for this style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump_modify format string is too short</I>
|
|
|
|
<DD>There are more fields to be dumped in a line of output than your
|
|
format string specifies.
|
|
|
|
<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>Duplicate fields in read_dump command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Duplicate particle in PeriDynamic bond - simulation box is too small</I>
|
|
|
|
<DD>This is likely because your box length is shorter than 2 times
|
|
the bond length.
|
|
|
|
<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>Epsilon or sigma reference not set by pair style in PPPMDisp</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Epsilon or sigma reference not set by pair style in ewald/n</I>
|
|
|
|
<DD>The pair style is not providing the needed epsilon or sigma values.
|
|
|
|
<DT><I>Error in vdw spline: inner radius > outer radius</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 variable definition</I>
|
|
|
|
<DD>The quantity being read is a floating point or non-numeric value.
|
|
|
|
<DT><I>Failed to allocate %ld 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 open FFmpeg pipeline to file %s</I>
|
|
|
|
<DD>The specified file cannot be opened. Check that the path and name are
|
|
correct and writable and that the FFmpeg executable can be found and run.
|
|
|
|
<DT><I>Failed to reallocate %ld 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>Fewer SRD bins than processors in some dimension</I>
|
|
|
|
<DD>This is not allowed. Make your SRD bin size smaller.
|
|
|
|
<DT><I>File variable could not read value</I>
|
|
|
|
<DD>Check the file assigned to the variable.
|
|
|
|
<DT><I>Final box dimension due to fix deform is < 0.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ID for compute atom/molecule does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ID for compute erotate/rigid does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ID for compute ke/rigid does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ID for compute reduce does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ID for compute slice 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 for read_data does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ID for velocity does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ID must be alphanumeric or underscore characters</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix SRD no-slip requires atom attribute torque</I>
|
|
|
|
<DD>This is because the SRD collisions will impart torque to the solute
|
|
particles.
|
|
|
|
<DT><I>Fix SRD: bad bin assignment for SRD advection</I>
|
|
|
|
<DD>Something has gone wrong in your SRD model; try using more
|
|
conservative settings.
|
|
|
|
<DT><I>Fix SRD: bad search bin assignment</I>
|
|
|
|
<DD>Something has gone wrong in your SRD model; try using more
|
|
conservative settings.
|
|
|
|
<DT><I>Fix SRD: bad stencil bin for big particle</I>
|
|
|
|
<DD>Something has gone wrong in your SRD model; try using more
|
|
conservative settings.
|
|
|
|
<DT><I>Fix SRD: too many big particles in bin</I>
|
|
|
|
<DD>Reset the ATOMPERBIN parameter at the top of fix_srd.cpp
|
|
to a larger value, and re-compile the code.
|
|
|
|
<DT><I>Fix SRD: too many walls in bin</I>
|
|
|
|
<DD>This should not happen unless your system has been setup incorrectly.
|
|
|
|
<DT><I>Fix adapt kspace style does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix adapt pair style does not exist</I>
|
|
|
|
<DD>Self-explanatory
|
|
|
|
<DT><I>Fix adapt pair style param not supported</I>
|
|
|
|
<DD>The pair style does not know about the parameter you specified.
|
|
|
|
<DT><I>Fix adapt requires atom attribute charge</I>
|
|
|
|
<DD>The atom style being used does not specify an atom charge.
|
|
|
|
<DT><I>Fix adapt requires atom attribute diameter</I>
|
|
|
|
<DD>The atom style being used does not specify an atom diameter.
|
|
|
|
<DT><I>Fix adapt type pair range is not valid for pair hybrid sub-style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix append/atoms requires a lattice be defined</I>
|
|
|
|
<DD>Use the lattice command for this purpose.
|
|
|
|
<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 missed timestep</I>
|
|
|
|
<DD>You cannot reset the timestep to a value beyond where the fix
|
|
expects to next perform averaging.
|
|
|
|
<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/correlate compute does not calculate a scalar</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/correlate compute does not calculate a vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/correlate compute vector is accessed out-of-range</I>
|
|
|
|
<DD>The index for the vector is out of bounds.
|
|
|
|
<DT><I>Fix ave/correlate fix does not calculate a scalar</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/correlate fix does not calculate a vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/correlate fix vector is accessed out-of-range</I>
|
|
|
|
<DD>The index for the vector is out of bounds.
|
|
|
|
<DT><I>Fix ave/correlate missed timestep</I>
|
|
|
|
<DD>You cannot reset the timestep to a value beyond where the fix
|
|
expects to next perform averaging.
|
|
|
|
<DT><I>Fix ave/correlate variable is not equal-style variable</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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/histo missed timestep</I>
|
|
|
|
<DD>You cannot reset the timestep to a value beyond where the fix
|
|
expects to next perform averaging.
|
|
|
|
<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 missed timestep</I>
|
|
|
|
<DD>You cannot reset the timestep to a value beyond where the fix
|
|
expects to next perform averaging.
|
|
|
|
<DT><I>Fix ave/spatial settings invalid with changing box size</I>
|
|
|
|
<DD>If the box size changes, only the units reduced option can be
|
|
used.
|
|
|
|
<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>An index for the array is out of bounds.
|
|
|
|
<DT><I>Fix ave/time compute does not calculate a scalar</I>
|
|
|
|
<DD>Self-explantory.
|
|
|
|
<DT><I>Fix ave/time compute does not calculate a vector</I>
|
|
|
|
<DD>Self-explantory.
|
|
|
|
<DT><I>Fix ave/time compute does not calculate an array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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>An index for the array is out of bounds.
|
|
|
|
<DT><I>Fix ave/time fix does not calculate a scalar</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/time fix does not calculate a vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix ave/time fix does not calculate an array</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 missed timestep</I>
|
|
|
|
<DD>You cannot reset the timestep to a value beyond where the fix
|
|
expects to next perform averaging.
|
|
|
|
<DT><I>Fix ave/time variable is not equal-style variable</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix balance string is invalid</I>
|
|
|
|
<DD>The string can only contain the characters "x", "y", or "z".
|
|
|
|
<DT><I>Fix balance string is invalid for 2d simulation</I>
|
|
|
|
<DD>The string cannot contain the letter "z".
|
|
|
|
<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 coul = 0,1,1</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix bond/create requires special_bonds lj = 0,1,1</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 cannot use yz variable with xy</I>
|
|
|
|
<DD>The yz setting cannot be a variable if xy deformation is also
|
|
specified. This is because LAMMPS cannot determine if the yz setting
|
|
will induce a box flip which would be invalid if xy is also changing.
|
|
|
|
<DT><I>Fix deform is changing yz too much with 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 and fix rigid/small not using same molecule template ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix deposit and fix shake not using same molecule template ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix deposit molecule must have atom types</I>
|
|
|
|
<DD>The defined molecule does not specify atom types.
|
|
|
|
<DT><I>Fix deposit molecule must have coordinates</I>
|
|
|
|
<DD>The defined molecule does not specify coordinates.
|
|
|
|
<DT><I>Fix deposit molecule template ID must be same as atom_style template ID</I>
|
|
|
|
<DD>When using atom_style template, you cannot deposit molecules that are
|
|
not in that template.
|
|
|
|
<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 deposit shake fix does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix efield requires atom attribute q or mu</I>
|
|
|
|
<DD>The atom style defined does not have this attribute.
|
|
|
|
<DT><I>Fix efield with dipoles cannot use atom-style variables</I>
|
|
|
|
<DD>This option is not supported.
|
|
|
|
<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 gcmc cannot exchange individual atoms belonging to a molecule</I>
|
|
|
|
<DD>This is an error since you should not delete only one atom of a molecule.
|
|
The user has specified atomic (non-molecular) gas exchanges, but an atom
|
|
belonging to a molecule could be deleted.
|
|
|
|
<DT><I>Fix gcmc could not find any atoms in the user-supplied template molecule</I>
|
|
|
|
<DD>When using the molecule option with fix gcmc, the user must supply a
|
|
template molecule in the usual LAMMPS data file with its molecule id
|
|
specified in the fix gcmc command as the "type" of the exchanged gas.
|
|
|
|
<DT><I>Fix gcmc does not (yet) work with atom_style template</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix gcmc incompatible with given pair_style</I>
|
|
|
|
<DD>Some pair_styles do not provide single-atom energies, which are needed
|
|
by fix gcmc.
|
|
|
|
<DT><I>Fix gcmc incorrect number of atoms per molecule</I>
|
|
|
|
<DD>The number of atoms in each gas molecule was not computed correctly.
|
|
|
|
<DT><I>Fix gcmc molecule command requires that atoms have molecule attributes</I>
|
|
|
|
<DD>Should not choose the GCMC molecule feature if no molecules are being
|
|
simulated. The general molecule flag is off, but GCMC's molecule flag
|
|
is on.
|
|
|
|
<DT><I>Fix gcmc ran out of available molecule IDs</I>
|
|
|
|
<DD>See the setting for tagint in the src/lmptype.h file.
|
|
|
|
<DT><I>Fix gcmc region cannot be dynamic</I>
|
|
|
|
<DD>Only static regions can be used with fix gcmc.
|
|
|
|
<DT><I>Fix gcmc region does not support a bounding box</I>
|
|
|
|
<DD>Not all regions represent bounded volumes. You cannot use
|
|
such a region with the fix gcmc command.
|
|
|
|
<DT><I>Fix gcmc region extends outside simulation box</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix gld c coefficients must be >= 0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix gld needs more prony series coefficients</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix gld prony terms must be > 0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix gld series type must be pprony for now</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix gld start temperature must be >= 0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix gld stop temperature must be >= 0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix gld tau coefficients must be > 0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix heat group has no atoms</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix heat kinetic energy of an atom went negative</I>
|
|
|
|
<DD>This will cause the velocity rescaling about to be performed by fix
|
|
heat to be invalid.
|
|
|
|
<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 angmom requires atom style ellipsoid</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix langevin angmom requires extended particles</I>
|
|
|
|
<DD>This fix option cannot be used with point paritlces.
|
|
|
|
<DT><I>Fix langevin omega requires atom style sphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix langevin omega requires extended particles</I>
|
|
|
|
<DD>One of the particles has radius 0.0.
|
|
|
|
<DT><I>Fix langevin period must be > 0.0</I>
|
|
|
|
<DD>The time window for temperature relaxation must be > 0
|
|
|
|
<DT><I>Fix langevin variable returned negative temperature</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 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 in one step - periodic cell is too far from equilibrium state</I>
|
|
|
|
<DD>Self-explanatory. The change in the box tilt is too extreme
|
|
on a short timescale.
|
|
|
|
<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/asphere/noforce requires atom style ellipsoid</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix nve/asphere/noforce requires extended particles</I>
|
|
|
|
<DD>One of the particles is not an ellipsoid.
|
|
|
|
<DT><I>Fix nve/body requires atom style body</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix nve/body requires bodies</I>
|
|
|
|
<DD>This fix can only be used for particles that are bodies.
|
|
|
|
<DT><I>Fix nve/line can only be used for 2d simulations</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix nve/line requires atom style line</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix nve/line requires line particles</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 style sphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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/tri can only be used for 3d simulations</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix nve/tri requires atom style tri</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix nve/tri requires tri particles</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 style sphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix nvt/npt/nph damping parameters must be > 0.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix nvt/npt/nph dilate group ID does not exist</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 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 and fix rigid/small not using same molecule template ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix pour and fix shake not using same molecule template ID</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix pour molecule must have atom types</I>
|
|
|
|
<DD>The defined molecule does not specify atom types.
|
|
|
|
<DT><I>Fix pour molecule must have coordinates</I>
|
|
|
|
<DD>The defined molecule does not specify coordinates.
|
|
|
|
<DT><I>Fix pour molecule template ID must be same as atom style template ID</I>
|
|
|
|
<DD>When using atom_style template, you cannot pour molecules that are
|
|
not in that template.
|
|
|
|
<DT><I>Fix pour polydisperse fractions do not sum to 1.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 pour rigid fix does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix pour shake fix does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix press/berendsen damping parameters must be > 0.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix property/atom cannot specify mol twice</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix property/atom cannot specify q twice</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix property/atom mol when atom_style already has molecule attribute</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix property/atom q when atom_style already has charge attribute</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix property/atom vector name already exists</I>
|
|
|
|
<DD>The name for an integer or floating-point vector must be unique.
|
|
|
|
<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 restrain requires an atom map, see atom_modify</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix rigid atom has non-zero image flag in a non-periodic dimension</I>
|
|
|
|
<DD>Image flags for non-periodic dimensions should not be set.
|
|
|
|
<DT><I>Fix rigid file has no lines</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix rigid langevin period must be > 0.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix rigid molecule requires atom attribute molecule</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix rigid npt/nph dilate group ID does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix rigid npt/nph does not yet allow triclinic box</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix rigid npt/nph period must be > 0.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix rigid nvt/npt/nph damping parameters must be > 0.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix rigid xy torque cannot be on for 2d simulation</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix rigid z force cannot be on for 2d simulation</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix rigid/npt period must be > 0.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix rigid/npt temperature order must be 3 or 5</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix rigid/nvt period must be > 0.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix rigid/nvt temperature order must be 3 or 5</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix rigid/small atom has non-zero image flag in a non-periodic dimension</I>
|
|
|
|
<DD>Image flags for non-periodic dimensions should not be set.
|
|
|
|
<DT><I>Fix rigid/small langevin period must be > 0.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix rigid/small molecule must have atom types</I>
|
|
|
|
<DD>The defined molecule does not specify atom types.
|
|
|
|
<DT><I>Fix rigid/small molecule must have coordinates</I>
|
|
|
|
<DD>The defined molecule does not specify coordinates.
|
|
|
|
<DT><I>Fix rigid/small requires an atom map, see atom_modify</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix rigid/small requires atom attribute molecule</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 shake molecule template must have shake info</I>
|
|
|
|
<DD>The defined molecule does not specify SHAKE information.
|
|
|
|
<DT><I>Fix spring couple group ID does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix srd lamda must be >= 0.6 of SRD grid size</I>
|
|
|
|
<DD>This is a requirement for accuracy reasons.
|
|
|
|
<DT><I>Fix srd requires SRD particles all have same mass</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix srd requires ghost atoms store velocity</I>
|
|
|
|
<DD>Use the comm_modify vel yes command to enable this.
|
|
|
|
<DT><I>Fix srd requires newton pair on</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 temp/berendsen variable returned negative temperature</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix temp/rescale variable returned negative temperature</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 atom/molecule not computed at compatible time</I>
|
|
|
|
<DD>The fix must produce per-atom quantities on timesteps that the compute
|
|
needs them.
|
|
|
|
<DT><I>Fix used in compute reduce not computed at compatible time</I>
|
|
|
|
<DD>Fixes generate their values on specific timesteps. Compute reduce is
|
|
requesting a value on a non-allowed timestep.
|
|
|
|
<DT><I>Fix used in compute slice not computed at compatible time</I>
|
|
|
|
<DD>Fixes generate their values on specific timesteps. Compute slice 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 requires atom style sphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix wall/colloid requires extended particles</I>
|
|
|
|
<DD>One of the particles has radius 0.0.
|
|
|
|
<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 style sphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix wall/piston command only available at zlo</I>
|
|
|
|
<DD>The face keyword must be zlo.
|
|
|
|
<DT><I>Fix wall/region colloid requires atom style sphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix wall/region colloid requires extended particles</I>
|
|
|
|
<DD>One of the particles has radius 0.0.
|
|
|
|
<DT><I>Fix wall/region cutoff <= 0.0</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>For triclinic deformation, specified target stress must be hydrostatic</I>
|
|
|
|
<DD>Triclinic pressure control is allowed using the tri keyword, but
|
|
non-hydrostatic pressure control can not be used in this case.
|
|
|
|
<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>GPU library not compiled for this accelerator</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>GPU package does not (yet) work with atom_style template</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>GPU particle split must be set to 1 for this pair style.</I>
|
|
|
|
<DD>For this pair style, you cannot run part of the force calculation on
|
|
the host. See the package command.
|
|
|
|
<DT><I>GPU split param must be positive for hybrid pair styles</I>
|
|
|
|
<DD>See the package gpu command.
|
|
|
|
<DT><I>Gmask function in equal-style variable formula</I>
|
|
|
|
<DD>Gmask is per-atom operation.
|
|
|
|
<DT><I>Gravity changed since fix pour was created</I>
|
|
|
|
<DD>The gravity vector defined by fix gravity must be static.
|
|
|
|
<DT><I>Gravity must point in -y to use with fix pour in 2d</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Gravity must point in -z to use with fix pour in 3d</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Grmask function in equal-style variable formula</I>
|
|
|
|
<DD>Grmask is per-atom operation.
|
|
|
|
<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>If read_dump purges it cannot replace or trim</I>
|
|
|
|
<DD>These operations are not compatible. See the read_dump doc
|
|
page for details.
|
|
|
|
<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 COMB3 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 fix gcmc gas mass <= 0</I>
|
|
|
|
<DD>The computed mass of the designated gas molecule or atom type was less
|
|
than or equal to zero.
|
|
|
|
<DT><I>Illegal fix wall/piston velocity</I>
|
|
|
|
<DD>The piston velocity must be positive.
|
|
|
|
<DT><I>Illegal integrate style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Illegal nb3b/harmonic parameter</I>
|
|
|
|
<DD>One or more of the coefficients defined in the potential file is
|
|
invalid.
|
|
|
|
<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>Imageint setting in lmptype.h is invalid</I>
|
|
|
|
<DD>Imageint must be as large or larger than smallint.
|
|
|
|
<DT><I>Imageint setting in lmptype.h is not compatible</I>
|
|
|
|
<DD>Format of imageint stored in restart file is not consistent with
|
|
LAMMPS version you are running. See the settings in src/lmptype.h
|
|
|
|
<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 %ld</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>Inconsistent line segment in data file</I>
|
|
|
|
<DD>The end points of the line segment are not equal distances from the
|
|
center point which is the atom coordinate.
|
|
|
|
<DT><I>Inconsistent triangle in data file</I>
|
|
|
|
<DD>The centroid of the triangle as defined by the corner points is not
|
|
the atom coordinate.
|
|
|
|
<DT><I>Incorrect # of floating-point values in Bodies section of data file</I>
|
|
|
|
<DD>See doc page for body style.
|
|
|
|
<DT><I>Incorrect # of integer values in Bodies section of data file</I>
|
|
|
|
<DD>See doc page for body style.
|
|
|
|
<DT><I>Incorrect %s format in data file</I>
|
|
|
|
<DD>A section of the data file being read by fix property/atom does
|
|
not have the correct number of values per line.
|
|
|
|
<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 atom format in neb file</I>
|
|
|
|
<DD>The number of fields per line is not what expected.
|
|
|
|
<DT><I>Incorrect bonus data format in data file</I>
|
|
|
|
<DD>See the read_data doc page for a description of how various kinds of
|
|
bonus data must be formatted for certain atom styles.
|
|
|
|
<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 EwaldDisp</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 boundaries with slab PPPMDisp</I>
|
|
|
|
<DD>Must have periodic x,y dimensions and non-periodic z dimension to use
|
|
2d slab option with pppm/disp.
|
|
|
|
<DT><I>Incorrect element names in ADP potential file</I>
|
|
|
|
<DD>The element names in the ADP file do not match those requested.
|
|
|
|
<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 COMB3 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 format in nb3b/harmonic potential file</I>
|
|
|
|
<DD>Incorrect number of words per line in the potential file.
|
|
|
|
<DT><I>Incorrect integer value in Bodies section of data file</I>
|
|
|
|
<DD>See doc page for body style.
|
|
|
|
<DT><I>Incorrect multiplicity arg for dihedral coefficients</I>
|
|
|
|
<DD>Self-explanatory. Check the input script or data file.
|
|
|
|
<DT><I>Incorrect rigid body format in fix rigid file</I>
|
|
|
|
<DD>The number of fields per line is not what expected.
|
|
|
|
<DT><I>Incorrect rigid body format in fix rigid/small file</I>
|
|
|
|
<DD>The number of fields per line is not what expected.
|
|
|
|
<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>Initial temperatures not all set in fix ttm</I>
|
|
|
|
<DD>Self-explantory.
|
|
|
|
<DT><I>Input line quote not followed by whitespace</I>
|
|
|
|
<DD>An end quote must be followed by whitespace.
|
|
|
|
<DT><I>Insertion region extends outside simulation box</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Insufficient Jacobi rotations for POEMS body</I>
|
|
|
|
<DD>Eigensolve for rigid body was not sufficiently accurate.
|
|
|
|
<DT><I>Insufficient Jacobi rotations for body nparticle</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>Insufficient Jacobi rotations for rigid molecule</I>
|
|
|
|
<DD>Eigensolve for rigid body was not sufficiently accurate.
|
|
|
|
<DT><I>Insufficient Jacobi rotations for triangle</I>
|
|
|
|
<DD>The calculation of the intertia tensor of the triangle failed. This
|
|
should not happen if it is a reasonably shaped triangle.
|
|
|
|
<DT><I>Insufficient memory on accelerator</I>
|
|
|
|
<DD>There is insufficient memory on one of the devices specified for the gpu
|
|
package
|
|
|
|
<DT><I>Internal error in atom_style body</I>
|
|
|
|
<DD>This error should not occur. Contact the developers.
|
|
|
|
<DT><I>Invalid -reorder N value</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid Boolean syntax in if command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid LAMMPS restart file</I>
|
|
|
|
<DD>The file does not appear to be a LAMMPS restart file since
|
|
it doesn't contain the correct magic string at the beginning.
|
|
|
|
<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 in Angles section of molecule file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid angle type index for fix shake</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid args for non-hybrid pair coefficients</I>
|
|
|
|
<DD>"NULL" is only supported in pair_coeff calls when using pair hybrid
|
|
|
|
<DT><I>Invalid atom ID in %s section of data file</I>
|
|
|
|
<DD>An atom in a section of the data file being read by fix property/atom
|
|
has an invalid atom ID that is <= 0 or > the maximum existing atom ID.
|
|
|
|
<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 Angles section of molecule file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 Bodies section of data file</I>
|
|
|
|
<DD>Atom IDs must be positive integers and within range of defined
|
|
atoms.
|
|
|
|
<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 Bonds section of molecule file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid atom ID in Bonus 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 ID in dihedrals section of molecule file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid atom ID in impropers section of molecule file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid atom ID in variable file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid atom IDs in neb file</I>
|
|
|
|
<DD>An ID in the file was not found in the system.
|
|
|
|
<DT><I>Invalid atom diameter in molecule file</I>
|
|
|
|
<DD>Diameters must be >= 0.0.
|
|
|
|
<DT><I>Invalid atom mass for fix shake</I>
|
|
|
|
<DD>Mass specified in fix shake command must be > 0.0.
|
|
|
|
<DT><I>Invalid atom mass in molecule file</I>
|
|
|
|
<DD>Masses 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 create_atoms mol command</I>
|
|
|
|
<DD>The atom types in the defined molecule are added to the value
|
|
specified in the create_atoms command, as an offset. The final value
|
|
for each atom must be between 1 to N, where N is the number of atom
|
|
types.
|
|
|
|
<DT><I>Invalid atom type in fix bond/create command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid atom type in fix deposit command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid atom type in fix deposit mol command</I>
|
|
|
|
<DD>The atom types in the defined molecule are added to the value
|
|
specified in the create_atoms command, as an offset. The final value
|
|
for each atom must be between 1 to N, where N is the number of atom
|
|
types.
|
|
|
|
<DT><I>Invalid atom type in fix gcmc command</I>
|
|
|
|
<DD>The atom type specified in the GCMC command does not exist.
|
|
|
|
<DT><I>Invalid atom type in fix pour command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid atom type in fix pour mol command</I>
|
|
|
|
<DD>The atom types in the defined molecule are added to the value
|
|
specified in the create_atoms command, as an offset. The final value
|
|
for each atom must be between 1 to N, where N is the number of atom
|
|
types.
|
|
|
|
<DT><I>Invalid atom type in molecule file</I>
|
|
|
|
<DD>Atom types must range from 1 to specified # of types.
|
|
|
|
<DT><I>Invalid atom type in neighbor exclusion list</I>
|
|
|
|
<DD>Atom types must range from 1 to Ntypes inclusive.
|
|
|
|
<DT><I>Invalid atom type index for fix shake</I>
|
|
|
|
<DD>Atom types must range from 1 to Ntypes inclusive.
|
|
|
|
<DT><I>Invalid atom types in 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 atom_style body command</I>
|
|
|
|
<DD>No body style argument was provided.
|
|
|
|
<DT><I>Invalid atom_style command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 basis setting in create_atoms command</I>
|
|
|
|
<DD>The basis index must be between 1 to N where N is the number of basis
|
|
atoms in the lattice. The type index must be between 1 to N where N
|
|
is the number of atom types.
|
|
|
|
<DT><I>Invalid basis setting in fix append/atoms command</I>
|
|
|
|
<DD>The basis index must be between 1 to N where N is the number of basis
|
|
atoms in the lattice. The type index must be between 1 to N where N
|
|
is the number of atom types.
|
|
|
|
<DT><I>Invalid body nparticle command</I>
|
|
|
|
<DD>Arguments in atom-style command are not correct.
|
|
|
|
<DT><I>Invalid body style</I>
|
|
|
|
<DD>The choice of body style is unknown.
|
|
|
|
<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 Bonds section of molecule file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 dihedral style</I>
|
|
|
|
<DD>Cannot set class 2 coeffs in data file for this dihedral style.
|
|
|
|
<DT><I>Invalid color in dump_modify command</I>
|
|
|
|
<DD>The specified color name was not in the list of recognized colors.
|
|
See the dump_modify doc page.
|
|
|
|
<DT><I>Invalid color map min/max values</I>
|
|
|
|
<DD>The min/max values are not consistent with either each other or
|
|
with values in the color map.
|
|
|
|
<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 custom OpenCL parameter string.</I>
|
|
|
|
<DD>There are not enough or too many parameters in the custom string for package
|
|
GPU.
|
|
|
|
<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: Bodies</I>
|
|
|
|
<DD>Atom style does not allow bodies.
|
|
|
|
<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: Ellipsoids</I>
|
|
|
|
<DD>Atom style does not allow ellipsoids.
|
|
|
|
<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: Lines</I>
|
|
|
|
<DD>Atom style does not allow lines.
|
|
|
|
<DT><I>Invalid data file section: MiddleBondTorsion Coeffs</I>
|
|
|
|
<DD>Atom style does not allow dihedrals.
|
|
|
|
<DT><I>Invalid data file section: Triangles</I>
|
|
|
|
<DD>Atom style does not allow triangles.
|
|
|
|
<DT><I>Invalid delta_conf in tad command</I>
|
|
|
|
<DD>The value must be between 0 and 1 inclusive.
|
|
|
|
<DT><I>Invalid density in Atoms section of data file</I>
|
|
|
|
<DD>Density value cannot be <= 0.0.
|
|
|
|
<DT><I>Invalid density in set command</I>
|
|
|
|
<DD>Density must be > 0.0.
|
|
|
|
<DT><I>Invalid diameter in set command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 dihedral type in dihedrals section of molecule file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid dipole length in set command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid displace_atoms rotate axis for 2d</I>
|
|
|
|
<DD>Axis must be in z direction.
|
|
|
|
<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 image element name</I>
|
|
|
|
<DD>The specified element name was not in the standard list of elements.
|
|
See the dump_modify doc page.
|
|
|
|
<DT><I>Invalid dump image filename</I>
|
|
|
|
<DD>The file produced by dump image cannot be binary and must
|
|
be for a single processor.
|
|
|
|
<DT><I>Invalid dump image persp value</I>
|
|
|
|
<DD>Persp value must be >= 0.0.
|
|
|
|
<DT><I>Invalid dump image theta value</I>
|
|
|
|
<DD>Theta must be between 0.0 and 180.0 inclusive.
|
|
|
|
<DT><I>Invalid dump image zoom value</I>
|
|
|
|
<DD>Zoom value must be > 0.0.
|
|
|
|
<DT><I>Invalid dump movie filename</I>
|
|
|
|
<DD>The file produced by dump movie cannot be binary or compressed
|
|
and must be a single file for a single processor.
|
|
|
|
<DT><I>Invalid dump reader style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 entry in -reorder file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 rigid npt/nph command for a 2d simulation</I>
|
|
|
|
<DD>Cannot control z dimension in a 2d model.
|
|
|
|
<DT><I>Invalid fix rigid npt/nph command pressure settings</I>
|
|
|
|
<DD>If multiple dimensions are coupled, those dimensions must be
|
|
specified.
|
|
|
|
<DT><I>Invalid fix rigid npt/nph 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 peratom section of restart file</I>
|
|
|
|
<DD>The format of this section of the file is not correct.
|
|
|
|
<DT><I>Invalid flag in type arrays section of restart file</I>
|
|
|
|
<DD>Unrecognized entry in restart file.
|
|
|
|
<DT><I>Invalid format in Bodies section of data file</I>
|
|
|
|
<DD>The specified number of integer or floating point values does not
|
|
appear.
|
|
|
|
<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 image up vector</I>
|
|
|
|
<DD>Up vector cannot be (0,0,0).
|
|
|
|
<DT><I>Invalid immediate variable</I>
|
|
|
|
<DD>Syntax of immediate value is incorrect.
|
|
|
|
<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 improper type in impropers section of molecule file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid index for non-body particles in compute body/local command</I>
|
|
|
|
<DD>Only indices 1,2,3 can be used for non-body particles.
|
|
|
|
<DT><I>Invalid index in compute body/local command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 length in set command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid mass in set command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 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 partitions in processors part command</I>
|
|
|
|
<DD>Valid partitions are numbered 1 to N and the sender and receiver
|
|
cannot be the same partition.
|
|
|
|
<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 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 rigid body ID in fix rigid file</I>
|
|
|
|
<DD>The ID does not match the number of an existing ID of rigid bodies
|
|
that are defined by the fix rigid command.
|
|
|
|
<DT><I>Invalid rigid body ID in fix rigid/small file</I>
|
|
|
|
<DD>The ID does not match the number of an existing ID of rigid bodies
|
|
that are defined by the fix rigid/small command.
|
|
|
|
<DT><I>Invalid run command N value</I>
|
|
|
|
<DD>The number of timesteps must fit in a 32-bit integer. If you want to
|
|
run for more steps than this, perform multiple shorter runs.
|
|
|
|
<DT><I>Invalid run command start/stop value</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid run command upto value</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 shake angle type in molecule file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid shake atom in molecule file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid shake bond type in molecule file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid shake flag in molecule file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid shape in Ellipsoids section of data file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid shape in Triangles section of data file</I>
|
|
|
|
<DD>Two or more of the triangle corners are duplicate points.
|
|
|
|
<DT><I>Invalid shape in set command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid shear direction for fix wall/gran</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid special atom index in molecule file</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 t_event in tad command</I>
|
|
|
|
<DD>The value must be greater than 0.
|
|
|
|
<DT><I>Invalid template atom in Atoms section of data file</I>
|
|
|
|
<DD>The atom indices must be between 1 to N, where N is the number of
|
|
atoms in the template molecule the atom belongs to.
|
|
|
|
<DT><I>Invalid template index in Atoms section of data file</I>
|
|
|
|
<DD>The template indices must be between 1 to N, where N is the number of
|
|
molecules in the template.
|
|
|
|
<DT><I>Invalid thermo keyword in variable formula</I>
|
|
|
|
<DD>The keyword is not recognized.
|
|
|
|
<DT><I>Invalid threads_per_atom specified.</I>
|
|
|
|
<DD>For 3-body potentials on the GPU, the threads_per_atom setting cannot be
|
|
greater than 4 for NVIDIA GPUs.
|
|
|
|
<DT><I>Invalid tmax in tad command</I>
|
|
|
|
<DD>The value must be greater than 0.0.
|
|
|
|
<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 use of library file() function</I>
|
|
|
|
<DD>This function is called thru the library interface. This
|
|
error should not occur. Contact the developers if it does.
|
|
|
|
<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</I>
|
|
|
|
<DD>Variable name used in an input script line is invalid.
|
|
|
|
<DT><I>Invalid variable name in variable formula</I>
|
|
|
|
<DD>Variable name is not recognized.
|
|
|
|
<DT><I>Invalid variable style in special function next</I>
|
|
|
|
<DD>Only file-style or atomfile-style variables can be used with next().
|
|
|
|
<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 volume in set command</I>
|
|
|
|
<DD>Volume must be > 0.0.
|
|
|
|
<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>Invoking coulombic in pair style lj/coul requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have this attribute.
|
|
|
|
<DT><I>Invoking coulombic in pair style lj/long/dipole/long requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have these attributes.
|
|
|
|
<DT><I>KIM neighbor iterator exceeded range</I>
|
|
|
|
<DD>This should not happen. It likely indicates a bug
|
|
in the KIM implementation of the interatomic potential
|
|
where it is requesting neighbors incorrectly.
|
|
|
|
<DT><I>KSpace accuracy must be > 0</I>
|
|
|
|
<DD>The kspace accuracy designated in the input must be greater than zero.
|
|
|
|
<DT><I>KSpace accuracy too large to estimate G vector</I>
|
|
|
|
<DD>Reduce the accuracy request or specify gwald explicitly
|
|
via the kspace_modify command.
|
|
|
|
<DT><I>KSpace accuracy too low</I>
|
|
|
|
<DD>Requested accuracy must be less than 1.0.
|
|
|
|
<DT><I>KSpace solver requires a pair style</I>
|
|
|
|
<DD>No pair style is defined.
|
|
|
|
<DT><I>KSpace style does not yet support triclinic geometries</I>
|
|
|
|
<DD>The specified kspace style does not allow for non-orthogonal
|
|
simulation boxes.
|
|
|
|
<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 or dispersion component be used.
|
|
|
|
<DT><I>Keyword %s in MEAM parameter file not recognized</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Kspace style does not support compute group/group</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Kspace style pppm/disp/tip4p requires newton on</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Kspace style pppm/tip4p requires newton on</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>Kspace style with selected options requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have these attributes.
|
|
Change the atom style or switch of the coulomb solver.
|
|
|
|
<DT><I>Kspace_modify eigtol must be smaller than one</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>LAMMPS unit_style lj not supported by KIM models</I>
|
|
|
|
<DD>Self-explanatory. Check the input script or data file.
|
|
|
|
<DT><I>LJ6 off not supported in pair_style buck/long/coul/long</I>
|
|
|
|
<DD>Self-exlanatory.
|
|
|
|
<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 balance: original %ld current %ld</I>
|
|
|
|
<DD>This should not occur. Report the problem to the developers.
|
|
|
|
<DT><I>Lost atoms: original %ld current %ld</I>
|
|
|
|
<DD>Lost atoms are checked for each time thermo output is done. See the
|
|
thermo_modify lost command for options. Lost atoms usually indicate
|
|
bad dynamics, e.g. atoms have been blown far out of the simulation
|
|
box, or moved futher than one processor's sub-domain away before
|
|
reneighboring.
|
|
|
|
<DT><I>MEAM library error %d</I>
|
|
|
|
<DD>A call to the MEAM Fortran library returned an error.
|
|
|
|
<DT><I>MPI_LMP_BIGINT and bigint in lmptype.h are not compatible</I>
|
|
|
|
<DD>The size of the MPI datatype does not match the size of a bigint.
|
|
|
|
<DT><I>MPI_LMP_TAGINT and tagint in lmptype.h are not compatible</I>
|
|
|
|
<DD>The size of the MPI datatype does not match the size of a tagint.
|
|
|
|
<DT><I>MSM grid is too large</I>
|
|
|
|
<DD>The global MSM grid is larger than OFFSET in one or more dimensions.
|
|
OFFSET is currently set to 16384. You likely need to decrease the
|
|
requested accuracy.
|
|
|
|
<DT><I>MSM order must be 4, 6, 8, or 10</I>
|
|
|
|
<DD>This is a limitation of the MSM implementation in LAMMPS:
|
|
the MSM order can only be 4, 6, 8, or 10.
|
|
|
|
<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>Matrix factorization to split dispersion coefficients failed</I>
|
|
|
|
<DD>This should not normally happen. Contact the developers.
|
|
|
|
<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>Modulo 0 in variable formula</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Molecule count changed in compute atom/molecule</I>
|
|
|
|
<DD>Number of molecules must remain constant over time.
|
|
|
|
<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 inertia/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>Molecule file has angles but no nangles setting</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Molecule file has bonds but no nbonds setting</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Molecule file has dihedrals but no ndihedrals setting</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Molecule file has impropers but no nimpropers setting</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Molecule file has special flags but no bonds</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Molecule file needs both Special Bond sections</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Molecule file shake flags not before shake atoms</I>
|
|
|
|
<DD>The order of the two sections is important.
|
|
|
|
<DT><I>Molecule file shake flags not before shake bonds</I>
|
|
|
|
<DD>The order of the two sections is important.
|
|
|
|
<DT><I>Molecule file shake info is incomplete</I>
|
|
|
|
<DD>All 3 SHAKE sections are needed.
|
|
|
|
<DT><I>Molecule file special list does not match special count</I>
|
|
|
|
<DD>The number of values in an atom's special list does not match count.
|
|
|
|
<DT><I>Molecule file z center-of-mass must be 0.0 for 2d</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Molecule file z coord must be 0.0 for 2d</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Molecule template ID for atom_style template does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Molecule template ID for create_atoms does not exist</I>
|
|
|
|
<DD>Self-explantory.
|
|
|
|
<DT><I>Molecule template ID for fix deposit does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Molecule template ID for fix pour does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Molecule template ID for fix rigid/small does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Molecule template ID for fix shake does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Molecule template ID must be alphanumeric or underscore characters</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Molecule toplogy/atom exceeds system topology/atom</I>
|
|
|
|
<DD>The number of bonds, angles, etc per-atom in the molecule exceeds the
|
|
system setting. See the create_box command for how to specify these
|
|
values.
|
|
|
|
<DT><I>Molecule topology type exceeds system topology type</I>
|
|
|
|
<DD>The number of bond, angle, etc types in the molecule exceeds the
|
|
system setting. See the create_box command for how to specify these
|
|
values.
|
|
|
|
<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 define pair_style before PairIJ Coeffs</I>
|
|
|
|
<DD>Must use a pair_style command before reading a data file that defines
|
|
PairIJ 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 Bodies</I>
|
|
|
|
<DD>The Atoms section of a data file must come before a Bodies 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 Ellipsoids</I>
|
|
|
|
<DD>The Atoms section of a data file must come before a Ellipsoids
|
|
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 Lines</I>
|
|
|
|
<DD>The Atoms section of a data file must come before a Lines section.
|
|
|
|
<DT><I>Must read Atoms before Triangles</I>
|
|
|
|
<DD>The Atoms section of a data file must come before a Triangles 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 shrink-wrap piston boundary</I>
|
|
|
|
<DD>The boundary style of the face where the piston is applied must be of
|
|
type s (shrink-wrapped).
|
|
|
|
<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>Self-explanatory.
|
|
|
|
<DT><I>Must use -in switch with multiple partitions</I>
|
|
|
|
<DD>A multi-partition simulation cannot read the input script from stdin.
|
|
The -in command-line option must be used to specify a file.
|
|
|
|
<DT><I>Must use a block or cylinder region with fix 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 z-axis cylinder region with fix pour</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 pair_style comb or comb3 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>Must use variable energy with fix efield</I>
|
|
|
|
<DD>You must define an energy when performing a minimization with a
|
|
variable E-field.
|
|
|
|
<DT><I>NEB command before simulation box is defined</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>NEB requires damped dynamics minimizer</I>
|
|
|
|
<DD>Use a different minimization style.
|
|
|
|
<DT><I>NEB requires use of fix neb</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>NL ramp in wall/piston only implemented in zlo for now</I>
|
|
|
|
<DD>The ramp keyword can only be used for piston applied to face zlo.
|
|
|
|
<DT><I>Needed bonus data not in data file</I>
|
|
|
|
<DD>Some atom styles require bonus data. See the read_data doc page for
|
|
details.
|
|
|
|
<DT><I>Needed molecular topology not in data file</I>
|
|
|
|
<DD>The header of the data file indicated bonds, angles, etc would be
|
|
included, but they are not present.
|
|
|
|
<DT><I>Neigh_modify exclude molecule requires atom attribute molecule</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 include group not allowed with ghost neighbors</I>
|
|
|
|
<DD>This is a current restriction within LAMMPS.
|
|
|
|
<DT><I>Neighbor list overflow, boost neigh_modify one</I>
|
|
|
|
<DD>There are too many neighbors of a single atom. Use the neigh_modify
|
|
command to increase the max number of neighbors allowed for one atom.
|
|
You may also want to boost the page size.
|
|
|
|
<DT><I>Neighbor multi not yet enabled for ghost neighbors</I>
|
|
|
|
<DD>This is a current restriction within LAMMPS.
|
|
|
|
<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 atom IDs exceed maximum allowed ID</I>
|
|
|
|
<DD>See the setting for tagint in the src/lmptype.h file.
|
|
|
|
<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>Next command must list all universe and uloop variables</I>
|
|
|
|
<DD>This is to insure they stay in sync.
|
|
|
|
<DT><I>No Kspace style defined for compute group/group</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>No OpenMP support compiled in</I>
|
|
|
|
<DD>An OpenMP flag is set, but LAMMPS was not built with
|
|
OpenMP support.
|
|
|
|
<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.
|
|
|
|
<DT><I>No atom count in molecule file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>No atoms in data file</I>
|
|
|
|
<DD>The header of the data file indicated that atoms would be included,
|
|
but they are not present.
|
|
|
|
<DT><I>No basis atoms in lattice</I>
|
|
|
|
<DD>Basis atoms must be defined for lattice style user.
|
|
|
|
<DT><I>No bodies allowed with this atom style</I>
|
|
|
|
<DD>Self-explanatory. Check data file.
|
|
|
|
<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.
|
|
|
|
<DT><I>No box information in dump. You have to use 'box no'</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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.
|
|
|
|
<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 ellipsoids allowed with this atom style</I>
|
|
|
|
<DD>Self-explanatory. Check data file.
|
|
|
|
<DT><I>No fix gravity defined for fix pour</I>
|
|
|
|
<DD>Gravity is required to use fix pour.
|
|
|
|
<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.
|
|
|
|
<DT><I>No lines allowed with this atom style</I>
|
|
|
|
<DD>Self-explanatory. Check data file.
|
|
|
|
<DT><I>No matching element in ADP potential file</I>
|
|
|
|
<DD>The ADP potential file does not contain elements that match the
|
|
requested elements.
|
|
|
|
<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 molecule topology allowed with atom style template</I>
|
|
|
|
<DD>The data file cannot specify the number of bonds, angles, etc,
|
|
because this info if inferred from the molecule templates.
|
|
|
|
<DT><I>No overlap of box and region for create_atoms</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>No pair hbond/dreiding coefficients set</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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>No triangles allowed with this atom style</I>
|
|
|
|
<DD>Self-explanatory. Check data file.
|
|
|
|
<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>Not all atom IDs are 0</I>
|
|
|
|
<DD>Either all atoms IDs must be zero or none of them.
|
|
|
|
<DT><I>Nprocs not a multiple of N for -reorder</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Numeric index is out of bounds</I>
|
|
|
|
<DD>A command with an argument that specifies an integer or range of
|
|
integers is using a value that is less than 1 or greater than the
|
|
maximum allowed limit.
|
|
|
|
<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>Only one cut-off allowed when requesting all long</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Only one cutoff allowed when requesting all long</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Only zhi currently implemented for fix append/atoms</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Out of range atoms - cannot compute MSM</I>
|
|
|
|
<DD>One or more atoms are attempting to map their charge to a MSM grid point
|
|
that is not owned by a processor. This is likely for one of two
|
|
reasons, both of them bad. First, it may mean that an atom near the
|
|
boundary of a processor's sub-domain has moved more than 1/2 the
|
|
<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>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>Out of range atoms - cannot compute PPPMDisp</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 infinite 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 accuracy.
|
|
|
|
<DT><I>PPPM grid stencil extends beyond nearest neighbor processor</I>
|
|
|
|
<DD>This is not allowed if the kspace_modify overlap setting is no.
|
|
|
|
<DT><I>PPPM order < minimum allowed order</I>
|
|
|
|
<DD>The default minimum order is 2. This can be reset by the
|
|
kspace_modify minorder command.
|
|
|
|
<DT><I>PPPM order cannot be < 2 or > than %d</I>
|
|
|
|
<DD>This is a limitation of the PPPM implementation in LAMMPS.
|
|
|
|
<DT><I>PPPM order has been reduced to 0</I>
|
|
|
|
<DD>The auto-adjust of the order failed. You will need to
|
|
set the grid size and order directly via kspace_modify.
|
|
|
|
<DT><I>PPPMDisp Coulomb 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 accuracy.
|
|
|
|
<DT><I>PPPMDisp Dispersion 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 accuracy.
|
|
|
|
<DT><I>PPPMDisp coulomb order cannot be greater than %d</I>
|
|
|
|
<DD>This is a limitation of the PPPM implementation in LAMMPS.
|
|
|
|
<DT><I>PPPMDisp used but no parameters set, for further information please see the pppm/disp documentation</I>
|
|
|
|
<DD>An efficient and accurate usage of the pppm/disp requires settings via the kspace_modify command. Please see the pppm/disp documentation for further instructions.
|
|
|
|
<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>Package command after simulation box is defined</I>
|
|
|
|
<DD>The package command cannot be used afer a read_data, read_restart, or
|
|
create_box command.
|
|
|
|
<DT><I>Package cuda command without USER-CUDA installed</I>
|
|
|
|
<DD>The USER-CUDA package must be installed via "make yes-user-cuda"
|
|
before LAMMPS is built.
|
|
|
|
<DT><I>Pair body requires atom style body</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair body requires body style nparticle</I>
|
|
|
|
<DD>This pair style is specific to the nparticle body style.
|
|
|
|
<DT><I>Pair brownian requires atom style sphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair brownian requires extended particles</I>
|
|
|
|
<DD>One of the particles has radius 0.0.
|
|
|
|
<DT><I>Pair brownian requires monodisperse particles</I>
|
|
|
|
<DD>All particles must be the same finite size.
|
|
|
|
<DT><I>Pair brownian/poly requires atom style sphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair brownian/poly requires extended particles</I>
|
|
|
|
<DD>One of the particles has radius 0.0.
|
|
|
|
<DT><I>Pair brownian/poly requires newton pair off</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 coul/wolf requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have this attribute.
|
|
|
|
<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</I>
|
|
|
|
<DD>The atom style defined does not have these attributes.
|
|
|
|
<DT><I>Pair dipole/cut/gpu requires atom attributes q, mu, torque</I>
|
|
|
|
<DD>The atom style defined does not have this attribute.
|
|
|
|
<DT><I>Pair dipole/long requires atom attributes q, mu, torque</I>
|
|
|
|
<DD>The atom style defined does not have these attributes.
|
|
|
|
<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 comm_modify vel yes command to enable this.
|
|
|
|
<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 style ellipsoid</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair gayberne requires atoms with same type have same shape</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair gayberne/gpu requires atom style ellipsoid</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair gayberne/gpu requires atoms with same type have same shape</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair granular requires atom style sphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair granular requires ghost atoms store velocity</I>
|
|
|
|
<DD>Use the comm_modify 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 line/lj requires atom style line</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair lj/long/dipole/long requires atom attributes mu, torque</I>
|
|
|
|
<DD>The atom style defined does not have these attributes.
|
|
|
|
<DT><I>Pair lubricate requires atom style sphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair lubricate requires ghost atoms store velocity</I>
|
|
|
|
<DD>Use the comm_modify vel yes command to enable this.
|
|
|
|
<DT><I>Pair lubricate requires monodisperse particles</I>
|
|
|
|
<DD>All particles must be the same finite size.
|
|
|
|
<DT><I>Pair lubricate/poly requires atom style sphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair lubricate/poly requires extended particles</I>
|
|
|
|
<DD>One of the particles has radius 0.0.
|
|
|
|
<DT><I>Pair lubricate/poly requires ghost atoms store velocity</I>
|
|
|
|
<DD>Use the comm_modify vel yes command to enable this.
|
|
|
|
<DT><I>Pair lubricate/poly requires newton pair off</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair lubricateU requires atom style sphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair lubricateU requires ghost atoms store velocity</I>
|
|
|
|
<DD>Use the comm_modify vel yes command to enable this.
|
|
|
|
<DT><I>Pair lubricateU requires monodisperse particles</I>
|
|
|
|
<DD>All particles must be the same finite size.
|
|
|
|
<DT><I>Pair lubricateU/poly requires ghost atoms store velocity</I>
|
|
|
|
<DD>Use the comm_modify vel yes command to enable this.
|
|
|
|
<DT><I>Pair lubricateU/poly requires newton pair off</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 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 style ellipsoid</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair resquared requires atoms with same type have same shape</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair resquared/gpu requires atom style ellipsoid</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair resquared/gpu requires atoms with same type have same shape</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 BOP requires atom IDs</I>
|
|
|
|
<DD>This is a requirement to use the BOP potential.
|
|
|
|
<DT><I>Pair style BOP requires newton pair on</I>
|
|
|
|
<DD>See the newton command. This is a restriction to use the BOP
|
|
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 COMB3 requires atom IDs</I>
|
|
|
|
<DD>This is a requirement to use this potential.
|
|
|
|
<DT><I>Pair style COMB3 requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have this attribute.
|
|
|
|
<DT><I>Pair style COMB3 requires newton pair on</I>
|
|
|
|
<DD>See the newton command. This is a restriction to use the COMB3
|
|
potential.
|
|
|
|
<DT><I>Pair style LCBOP requires atom IDs</I>
|
|
|
|
<DD>This is a requirement to use the LCBOP potential.
|
|
|
|
<DT><I>Pair style LCBOP requires newton pair on</I>
|
|
|
|
<DD>See the newton command. This is a restriction to use the Tersoff
|
|
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 bop requires comm ghost cutoff at least 3x larger than %g</I>
|
|
|
|
<DD>Use the communicate ghost command to set this. See the pair bop
|
|
doc page for more details.
|
|
|
|
<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 born/coul/long/gpu requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have this attribute.
|
|
|
|
<DT><I>Pair style born/coul/wolf requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have this attribute.
|
|
|
|
<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 buck/coul/long/gpu requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have this attribute.
|
|
|
|
<DT><I>Pair style buck/long/coul/long requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have this attribute.
|
|
|
|
<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 coul/dsf requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have this attribute.
|
|
|
|
<DT><I>Pair style coul/dsf/gpu requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have this attribute.
|
|
|
|
<DT><I>Pair style coul/long/gpu requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have these attributes.
|
|
|
|
<DT><I>Pair style does not have extra field requested by compute pair/local</I>
|
|
|
|
<DD>The pair style does not support the pN value requested by the compute
|
|
pair/local command.
|
|
|
|
<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 compute pair/local.
|
|
|
|
<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 hbond/dreiding requires an atom map, see atom_modify</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair style hbond/dreiding requires atom IDs</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair style hbond/dreiding requires molecular system</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair style hbond/dreiding requires newton pair on</I>
|
|
|
|
<DD>See the newton command for details.
|
|
|
|
<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 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/charmm/coul/long/gpu requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have this attribute.
|
|
|
|
<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/class2/coul/long/gpu 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/cut/gpu requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have this attribute.
|
|
|
|
<DT><I>Pair style lj/cut/coul/debye/gpu requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have this attribute.
|
|
|
|
<DT><I>Pair style lj/cut/coul/dsf requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have these attributes.
|
|
|
|
<DT><I>Pair style lj/cut/coul/dsf/gpu 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/gpu requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have this attribute.
|
|
|
|
<DT><I>Pair style lj/cut/coul/msm requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have this attribute.
|
|
|
|
<DT><I>Pair style lj/cut/tip4p/cut requires atom IDs</I>
|
|
|
|
<DD>This is a requirement to use this potential.
|
|
|
|
<DT><I>Pair style lj/cut/tip4p/cut requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have this attribute.
|
|
|
|
<DT><I>Pair style lj/cut/tip4p/cut requires newton pair on</I>
|
|
|
|
<DD>See the newton command. This is a restriction to use this
|
|
potential.
|
|
|
|
<DT><I>Pair style lj/cut/tip4p/long 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/tip4p/long requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have these attributes.
|
|
|
|
<DT><I>Pair style lj/cut/tip4p/long 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 lj/long/dipole/long does not currently support respa</I>
|
|
|
|
<DD>This feature is not yet supported.
|
|
|
|
<DT><I>Pair style lj/long/tip4p/long 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/long/tip4p/long requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have these attributes.
|
|
|
|
<DT><I>Pair style lj/long/tip4p/long 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 nb3b/harmonic requires atom IDs</I>
|
|
|
|
<DD>This is a requirement to use this potential.
|
|
|
|
<DT><I>Pair style nb3b/harmonic requires newton pair on</I>
|
|
|
|
<DD>See the newton command. This is a restriction to use this potential.
|
|
|
|
<DT><I>Pair style nm/cut/coul/cut requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have this attribute.
|
|
|
|
<DT><I>Pair style nm/cut/coul/long requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have this attribute.
|
|
|
|
<DT><I>Pair style peri requires atom style peri</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 style requires a KSpace style</I>
|
|
|
|
<DD>No kspace style is defined.
|
|
|
|
<DT><I>Pair style requres a KSpace style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair style sw/gpu requires atom IDs</I>
|
|
|
|
<DD>This is a requirement to use this potential.
|
|
|
|
<DT><I>Pair style sw/gpu requires newton pair off</I>
|
|
|
|
<DD>See the newton command. This is a restriction to use this potential.
|
|
|
|
<DT><I>Pair style tip4p/cut requires atom IDs</I>
|
|
|
|
<DD>This is a requirement to use this potential.
|
|
|
|
<DT><I>Pair style tip4p/cut requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have this attribute.
|
|
|
|
<DT><I>Pair style tip4p/cut requires newton pair on</I>
|
|
|
|
<DD>See the newton command. This is a restriction to use this potential.
|
|
|
|
<DT><I>Pair style tip4p/long 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 tip4p/long requires atom attribute q</I>
|
|
|
|
<DD>The atom style defined does not have these attributes.
|
|
|
|
<DT><I>Pair style tip4p/long 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 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 tri/lj requires atom style tri</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair yukawa/colloid requires atom style sphere</I>
|
|
|
|
<DD>Self-explantory.
|
|
|
|
<DT><I>Pair yukawa/colloid requires atoms with same type have same radius</I>
|
|
|
|
<DD>Self-explantory.
|
|
|
|
<DT><I>Pair yukawa/colloid/gpu requires atom style sphere</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>PairKIM only works with 3D problems</I>
|
|
|
|
<DD>This is a current limitation.
|
|
|
|
<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 surface of region used in fix wall/region</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 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>Per-processor system is too big</I>
|
|
|
|
<DD>The number of owned atoms plus ghost atoms on a single
|
|
processor must fit in 32-bit integer.
|
|
|
|
<DT><I>Potential energy ID for fix neb does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Potential energy ID for fix nvt/nph/npt does not exist</I>
|
|
|
|
<DD>A compute for potential energy must be defined.
|
|
|
|
<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 fix rigid npt/nph does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 must be used with fix nph</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 nphug</I>
|
|
|
|
<DD>A pressure control keyword (iso, aniso, tri, x, y, or z) must be
|
|
provided.
|
|
|
|
<DT><I>Pressure control must be used with fix npt</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>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>Processors custom grid file is inconsistent</I>
|
|
|
|
<DD>The vales in the custom file are not consistent with the number of
|
|
processors you are running on or the Px,Py,Pz settings of the
|
|
processors command. Or there was not a setting for every processor.
|
|
|
|
<DT><I>Processors grid numa and map style are incompatible</I>
|
|
|
|
<DD>Using numa for gstyle in the processors command requires using
|
|
cart for the map option.
|
|
|
|
<DT><I>Processors part option and grid style are incompatible</I>
|
|
|
|
<DD>Cannot use gstyle numa or custom with the part option.
|
|
|
|
<DT><I>Processors twogrid requires proc count be a multiple of core count</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pstart and Pstop must have the same value</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>R0 < 0 for fix spring command</I>
|
|
|
|
<DD>Equilibrium spring length is invalid.
|
|
|
|
<DT><I>Read dump of atom property that isn't allocated</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Read restart MPI-IO input not allowed with % in filename</I>
|
|
|
|
<DD>This is because a % signifies one file per processor and MPI-IO
|
|
creates one large file for all processors.
|
|
|
|
<DT><I>Read_dump command before simulation box is defined</I>
|
|
|
|
<DD>The read_dump command cannot be used before a read_data, read_restart,
|
|
or create_box command.
|
|
|
|
<DT><I>Read_dump field not found in dump file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Read_dump triclinic status does not match simulation</I>
|
|
|
|
<DD>Both the dump snapshot and the current LAMMPS simulation must
|
|
be using either an orthogonal or triclinic box.
|
|
|
|
<DT><I>Read_dump xyz fields do not have consistent scaling/wrapping</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Reading from MPI-IO filename when MPIIO package is not installed</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Reax_defs.h setting for NATDEF is too small</I>
|
|
|
|
<DD>Edit the setting in the ReaxFF library and re-compile the
|
|
library and re-build LAMMPS.
|
|
|
|
<DT><I>Reax_defs.h setting for NNEIGHMAXDEF is too small</I>
|
|
|
|
<DD>Edit the setting in the ReaxFF library and re-compile the
|
|
library and re-build LAMMPS.
|
|
|
|
<DT><I>Receiving partition in processors part command is already a receiver</I>
|
|
|
|
<DD>Cannot specify a partition to be a receiver twice.
|
|
|
|
<DT><I>Region ID for compute 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 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 ave/spatial 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 efield 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 gcmc 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 ID in variable formula 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>Replicated system atom IDs are too big</I>
|
|
|
|
<DD>See the setting for tagint in the src/lmptype.h file.
|
|
|
|
<DT><I>Replicated system is too big</I>
|
|
|
|
<DD>See the setting for bigint in the src/lmptype.h file.
|
|
|
|
<DT><I>Rerun command before simulation box is defined</I>
|
|
|
|
<DD>The rerun command cannot be used before a read_data, read_restart, or
|
|
create_box command.
|
|
|
|
<DT><I>Rerun dump file does not contain requested snapshot</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Resetting timestep is not allowed with fix move</I>
|
|
|
|
<DD>This is because fix move is moving atoms based on elapsed time.
|
|
|
|
<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>Restart file MPI-IO output not allowed with % in filename</I>
|
|
|
|
<DD>This is because a % signifies one file per processor and MPI-IO
|
|
creates one large file for all processors.
|
|
|
|
<DT><I>Restart file byte ordering is not recognized</I>
|
|
|
|
<DD>The file does not appear to be a LAMMPS restart file since it doesn't
|
|
contain a recognized byte-orderomg flag at the beginning.
|
|
|
|
<DT><I>Restart file byte ordering is swapped</I>
|
|
|
|
<DD>The file was written on a machine with different byte-ordering than
|
|
the machine you are reading it on. Convert it to a text data file
|
|
instead, on the machine you wrote it on.
|
|
|
|
<DT><I>Restart file incompatible with current version</I>
|
|
|
|
<DD>This is probably because you are trying to read a file created with a
|
|
version of LAMMPS that is too old compared to the current version.
|
|
Use your older version of LAMMPS and convert the restart file
|
|
to a data file.
|
|
|
|
<DT><I>Restart file is a MPI-IO file</I>
|
|
|
|
<DD>The file is inconsistent with the filename you specified for it.
|
|
|
|
<DT><I>Restart file is a multi-proc file</I>
|
|
|
|
<DD>The file is inconsistent with the filename you specified for it.
|
|
|
|
<DT><I>Restart file is not a MPI-IO file</I>
|
|
|
|
<DD>The file is inconsistent with the filename you specified for it.
|
|
|
|
<DT><I>Restart file is not a multi-proc file</I>
|
|
|
|
<DD>The file is inconsistent with the filename you specified for it.
|
|
|
|
<DT><I>Restart variable returned a bad timestep</I>
|
|
|
|
<DD>The variable must return a timestep greater than the current timestep.
|
|
|
|
<DT><I>Restrain atoms %d %d %d %d missing on proc %d at step %ld</I>
|
|
|
|
<DD>The 4 atoms in a restrain dihedral specified by the fix restrain
|
|
command are not all accessible to a processor. This probably means an
|
|
atom has moved too far.
|
|
|
|
<DT><I>Restrain atoms %d %d %d missing on proc %d at step %ld</I>
|
|
|
|
<DD>The 3 atoms in a restrain angle specified by the fix restrain
|
|
command are not all accessible to a processor. This probably means an
|
|
atom has moved too far.
|
|
|
|
<DT><I>Restrain atoms %d %d missing on proc %d at step %ld</I>
|
|
|
|
<DD>The 2 atoms in a restrain bond specified by the fix restrain
|
|
command are not all accessible to a processor. This probably means an
|
|
atom has moved too far.
|
|
|
|
<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 molecule template ID</I>
|
|
|
|
<DD>The template IDs must be unique.
|
|
|
|
<DT><I>Reuse of region ID</I>
|
|
|
|
<DD>A region ID cannot be used twice.
|
|
|
|
<DT><I>Rigid body atoms %d %d missing on proc %d at step %ld</I>
|
|
|
|
<DD>This means that an atom cannot find the atom that owns the rigid body
|
|
it is part of, or vice versa. The solution is to use the communicate
|
|
cutoff command to insure ghost atoms are acquired from far enough away
|
|
to encompass the max distance printed when the fix rigid/small command
|
|
was invoked.
|
|
|
|
<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>Rmask function in equal-style variable formula</I>
|
|
|
|
<DD>Rmask is per-atom operation.
|
|
|
|
<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_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>SRD bin size for fix srd differs from user request</I>
|
|
|
|
<DD>Fix SRD had to adjust the bin size to fit the simulation box. See the
|
|
cubic keyword if you want this message to be an error vs warning.
|
|
|
|
<DT><I>SRD bins for fix srd are not cubic enough</I>
|
|
|
|
<DD>The bin shape is not within tolerance of cubic. See the cubic
|
|
keyword if you want this message to be an error vs warning.
|
|
|
|
<DT><I>SRD particle %d started inside big particle %d on step %ld bounce %d</I>
|
|
|
|
<DD>See the inside keyword if you want this message to be an error vs
|
|
warning.
|
|
|
|
<DT><I>Same dimension twice in fix ave/spatial</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Sending partition in processors part command is already a sender</I>
|
|
|
|
<DD>Cannot specify a partition to be a sender twice.
|
|
|
|
<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 floating point vector does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Set command integer vector does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 %ld</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 %ld</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 %ld</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>Shear history overflow, boost neigh_modify one</I>
|
|
|
|
<DD>There are too many neighbors of a single atom. Use the neigh_modify
|
|
command to increase the max number of neighbors allowed for one atom.
|
|
You may also want to boost the page size.
|
|
|
|
<DT><I>Small to big integers are not sized correctly</I>
|
|
|
|
<DD>This error occurs whenthe sizes of smallint, imageint, tagint, bigint,
|
|
as defined in src/lmptype.h are not what is expected. Contact
|
|
the developers if this occurs.
|
|
|
|
<DT><I>Smallint setting in lmptype.h is invalid</I>
|
|
|
|
<DD>It has to be the size of an integer.
|
|
|
|
<DT><I>Smallint setting in lmptype.h is not compatible</I>
|
|
|
|
<DD>Smallint stored in restart file is not consistent with LAMMPS version
|
|
you are running.
|
|
|
|
<DT><I>Specified processors != physical processors</I>
|
|
|
|
<DD>The 3d grid of processors defined by the processors command does not
|
|
match the number of processors LAMMPS is being run on.
|
|
|
|
<DT><I>Specified target stress must be uniaxial or hydrostatic</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>Support for writing images in JPEG format not included</I>
|
|
|
|
<DD>LAMMPS was not built with the -DLAMMPS_JPEG switch in the Makefile.
|
|
|
|
<DT><I>Support for writing images in PNG format not included</I>
|
|
|
|
<DD>LAMMPS was not built with the -DLAMMPS_PNG switch in the Makefile.
|
|
|
|
<DT><I>Support for writing movies not included</I>
|
|
|
|
<DD>LAMMPS was not built with the -DLAMMPS_FFMPEG switch in the Makefile
|
|
|
|
<DT><I>System in data file is too big</I>
|
|
|
|
<DD>See the setting for bigint in the src/lmptype.h file.
|
|
|
|
<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 the long-range Coulombic solvers.
|
|
|
|
<DT><I>TAD nsteps must be multiple of t_event</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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>Tad command before simulation box is defined</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Tagint setting in lmptype.h is invalid</I>
|
|
|
|
<DD>Tagint must be as large or larger than smallint.
|
|
|
|
<DT><I>Tagint setting in lmptype.h is not compatible</I>
|
|
|
|
<DD>Format of tagint stored in restart file is not consistent with LAMMPS
|
|
version you are running. See the settings in src/lmptype.h
|
|
|
|
<DT><I>Target temperature for fix nvt/npt/nph cannot be 0.0</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Target temperature for fix rigid/npt 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/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 rigid nvt/npt/nph 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</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 must be used with fix nphug</I>
|
|
|
|
<DD>The temp keyword must be provided.
|
|
|
|
<DT><I>Temperature control must be used with fix npt</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 nvt</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 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>Test_descriptor_string already allocated</I>
|
|
|
|
<DD>This is an internal error. Contact the developers.
|
|
|
|
<DT><I>The package gpu command is required for gpu styles</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 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 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 int format does not contain d character</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 is invalid.
|
|
|
|
<DT><I>Too big a problem to use velocity create loop all</I>
|
|
|
|
<DD>The system size must fit in a 32-bit integer to use this option.
|
|
|
|
<DT><I>Too big a timestep</I>
|
|
|
|
<DD>Specified timestep is too large.
|
|
|
|
<DT><I>Too big a timestep for dump dcd</I>
|
|
|
|
<DD>The timestep must fit in a 32-bit integer to use this dump style.
|
|
|
|
<DT><I>Too big a timestep for dump xtc</I>
|
|
|
|
<DD>The timestep must fit in a 32-bit integer to use this dump style.
|
|
|
|
<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 MSM grid levels</I>
|
|
|
|
<DD>The max number of MSM grid levels is hardwired to 10.
|
|
|
|
<DT><I>Too many atom pairs for pair bop</I>
|
|
|
|
<DD>The number of atomic pairs exceeds the expected number. Check your
|
|
atomic structure to ensure that it is realistic.
|
|
|
|
<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 atom triplets for pair bop</I>
|
|
|
|
<DD>The number of three atom groups for angle determinations exceeds the
|
|
expected number. Check your atomic structrure to ensure that it is
|
|
realistic.
|
|
|
|
<DT><I>Too many atoms for dump dcd</I>
|
|
|
|
<DD>The system size must fit in a 32-bit integer to use this dump
|
|
style.
|
|
|
|
<DT><I>Too many atoms for dump xtc</I>
|
|
|
|
<DD>The system size must fit in a 32-bit integer to use this dump
|
|
style.
|
|
|
|
<DT><I>Too many atoms to dump sort</I>
|
|
|
|
<DD>Cannot sort when running with more than 2^31 atoms.
|
|
|
|
<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 iterations</I>
|
|
|
|
<DD>You must use a number of iterations that fit in a 32-bit integer
|
|
for minimization.
|
|
|
|
<DT><I>Too many lines in one body in data file - boost MAXBODY</I>
|
|
|
|
<DD>MAXBODY is a setting at the top of the src/read_data.cpp file.
|
|
Set it larger and re-compile the code.
|
|
|
|
<DT><I>Too many local+ghost atoms for neighbor list</I>
|
|
|
|
<DD>The number of nlocal + nghost atoms on a processor
|
|
is limited by the size of a 32-bit integer with 2 bits
|
|
removed for masking 1-2, 1-3, 1-4 neighbors.
|
|
|
|
<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 molecules for compute</I>
|
|
|
|
<DD>The limit is 2^31 = ~2 billion molecules.
|
|
|
|
<DT><I>Too many molecules for fix poems</I>
|
|
|
|
<DD>The limit is 2^31 = ~2 billion molecules.
|
|
|
|
<DT><I>Too many molecules for fix rigid</I>
|
|
|
|
<DD>The limit is 2^31 = ~2 billion molecules.
|
|
|
|
<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 timesteps</I>
|
|
|
|
<DD>The cummulative timesteps must fit in a 64-bit integer.
|
|
|
|
<DT><I>Too many timesteps for NEB</I>
|
|
|
|
<DD>You must use a number of timesteps that fit in a 32-bit integer
|
|
for NEB.
|
|
|
|
<DT><I>Too many total atoms</I>
|
|
|
|
<DD>See the setting for bigint in the src/lmptype.h file.
|
|
|
|
<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 much buffered per-proc info for dump</I>
|
|
|
|
<DD>The size of the buffered string must fit in a 32-bit integer for a
|
|
dump.
|
|
|
|
<DT><I>Too much per-proc info for dump</I>
|
|
|
|
<DD>Number of local atoms times number of columns must fit in a 32-bit
|
|
integer for dump.
|
|
|
|
<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 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. This constraint can be relaxed by using
|
|
the box tilt command.
|
|
|
|
<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>USER-CUDA mode requires CUDA variant of min style</I>
|
|
|
|
<DD>CUDA mode is enabled, so the min style must include a cuda suffix.
|
|
|
|
<DT><I>USER-CUDA mode requires CUDA variant of run style</I>
|
|
|
|
<DD>CUDA mode is enabled, so the run style must include a cuda suffix.
|
|
|
|
<DT><I>USER-CUDA package requires a cuda enabled atom_style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Unable to initialize accelerator for use</I>
|
|
|
|
<DD>There was a problem initializing an accelerator for the gpu package
|
|
|
|
<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 -reorder file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Unexpected end of custom file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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>Unexpected end of dump file</I>
|
|
|
|
<DD>A read operation from the file failed.
|
|
|
|
<DT><I>Unexpected end of fix rigid file</I>
|
|
|
|
<DD>A read operation from the file failed.
|
|
|
|
<DT><I>Unexpected end of fix rigid/small file</I>
|
|
|
|
<DD>A read operation from the file failed.
|
|
|
|
<DT><I>Unexpected end of molecule file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Unexpected end of neb file</I>
|
|
|
|
<DD>A read operation from the file failed.
|
|
|
|
<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 error in GPU library</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Unknown identifier in data file: %s</I>
|
|
|
|
<DD>A section of the data file cannot be read by LAMMPS.
|
|
|
|
<DT><I>Unknown section in molecule file</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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>Unknown unit_style</I>
|
|
|
|
<DD>Self-explanatory. Check the input script or data file.
|
|
|
|
<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>Unrecognized pair style in compute pair command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Unrecognized virial argument in pair_style command</I>
|
|
|
|
<DD>Only two options are supported: LAMMPSvirial and KIMvirial
|
|
|
|
<DT><I>Unsupported mixing rule in kspace_style ewald/disp</I>
|
|
|
|
<DD>Only geometric mixing is supported.
|
|
|
|
<DT><I>Unsupported order in kspace_style ewald/disp</I>
|
|
|
|
<DD>Only 1/r^6 dispersion or dipole terms are supported.
|
|
|
|
<DT><I>Unsupported order in kspace_style pppm/disp, pair_style %s</I>
|
|
|
|
<DD>Only pair styles with 1/r and 1/r^6 dependence are currently supported.
|
|
|
|
<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>Using fix srd with inconsistent fix deform remap option</I>
|
|
|
|
<DD>When shearing the box in an SRD simulation, the remap v option for fix
|
|
deform needs to be used.
|
|
|
|
<DT><I>Using pair lubricate with inconsistent fix deform remap option</I>
|
|
|
|
<DD>Must use remap v option with fix deform with this pair style.
|
|
|
|
<DT><I>Using pair lubricate/poly with inconsistent fix deform remap option</I>
|
|
|
|
<DD>If fix deform is used, the remap v option is required.
|
|
|
|
<DT><I>Variable ID in variable formula does not exist</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 evaluation in fix wall gave bad value</I>
|
|
|
|
<DD>The returned value for epsilon or sigma < 0.0.
|
|
|
|
<DT><I>Variable evaluation in region gave bad value</I>
|
|
|
|
<DD>Variable returned a radius < 0.0.
|
|
|
|
<DT><I>Variable for compute ti is invalid style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable for dump every is invalid style</I>
|
|
|
|
<DD>Only equal-style variables can be used.
|
|
|
|
<DT><I>Variable for dump image center is invalid style</I>
|
|
|
|
<DD>Must be an equal-style variable.
|
|
|
|
<DT><I>Variable for dump image persp is invalid style</I>
|
|
|
|
<DD>Must be an equal-style variable.
|
|
|
|
<DT><I>Variable for dump image phi is invalid style</I>
|
|
|
|
<DD>Must be an equal-style variable.
|
|
|
|
<DT><I>Variable for dump image theta is invalid style</I>
|
|
|
|
<DD>Must be an equal-style variable.
|
|
|
|
<DT><I>Variable for dump image zoom is invalid style</I>
|
|
|
|
<DD>Must be an equal-style variable.
|
|
|
|
<DT><I>Variable for fix adapt is invalid style</I>
|
|
|
|
<DD>Only equal-style variables can be used.
|
|
|
|
<DT><I>Variable for fix addforce is invalid style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable for fix aveforce is invalid style</I>
|
|
|
|
<DD>Only equal-style variables can be used.
|
|
|
|
<DT><I>Variable for fix deform is invalid style</I>
|
|
|
|
<DD>The variable must be an equal-style variable.
|
|
|
|
<DT><I>Variable for fix efield is invalid style</I>
|
|
|
|
<DD>The variable must be an equal- or atom-style variable.
|
|
|
|
<DT><I>Variable for fix gravity is invalid style</I>
|
|
|
|
<DD>Only equal-style variables can be used.
|
|
|
|
<DT><I>Variable for fix heat is invalid style</I>
|
|
|
|
<DD>Only equal-style or atom-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 langevin is invalid style</I>
|
|
|
|
<DD>It must be an equal-style variable.
|
|
|
|
<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 temp/berendsen is invalid style</I>
|
|
|
|
<DD>Only equal-style variables can be used.
|
|
|
|
<DT><I>Variable for fix temp/rescale is invalid style</I>
|
|
|
|
<DD>Only equal-style variables can be used.
|
|
|
|
<DT><I>Variable for fix wall 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 fix wall/srd is invalid style</I>
|
|
|
|
<DD>Only equal-style variables can be used.
|
|
|
|
<DT><I>Variable for group is invalid style</I>
|
|
|
|
<DD>Only atom-style variables can be used.
|
|
|
|
<DT><I>Variable for region cylinder is invalid style</I>
|
|
|
|
<DD>Only equal-style varaibles are allowed.
|
|
|
|
<DT><I>Variable for region is invalid style</I>
|
|
|
|
<DD>Only equal-style variables can be used.
|
|
|
|
<DT><I>Variable for region is not equal style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable for region sphere is invalid style</I>
|
|
|
|
<DD>Only equal-style varaibles are allowed.
|
|
|
|
<DT><I>Variable for restart is invalid style</I>
|
|
|
|
<DD>Only equal-style variables can be used.
|
|
|
|
<DT><I>Variable for set command is invalid style</I>
|
|
|
|
<DD>Only atom-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 for velocity set is invalid style</I>
|
|
|
|
<DD>Only atom-style variables can be used.
|
|
|
|
<DT><I>Variable for voronoi radius is not atom style</I>
|
|
|
|
<DD>The variable used for this command must be an atom-style variable.
|
|
See the variable command for details.
|
|
|
|
<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 has circular dependency</I>
|
|
|
|
<DD>A circular dependency is when variable "a" in used by variable "b" and
|
|
variable "b" is also used by varaible "a". Circular dependencies with
|
|
longer chains of dependence are also not allowed.
|
|
|
|
<DT><I>Variable name for compute atom/molecule does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for compute reduce does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for compute ti 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 dump image center does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for dump image persp does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for dump image phi does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for dump image theta does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for dump image zoom 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 deform does not exist</I>
|
|
|
|
<DD>Self-explantory.
|
|
|
|
<DT><I>Variable name for fix efield does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for fix gravity does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for fix heat 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 langevin 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 temp/berendsen does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for fix temp/rescale does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for fix wall does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for fix wall/reflect does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for fix wall/srd does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for group does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for region cylinder does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for region does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for region sphere does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for restart does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for set command 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 for velocity set does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name for voronoi radius does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable name must be alphanumeric or underscore characters</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Variable uses atom property that isn't allocated</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 rigid used with non-rigid fix-ID</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>Verlet/split does not yet support TIP4P</I>
|
|
|
|
<DD>This is a current limitation.
|
|
|
|
<DT><I>Verlet/split requires 2 partitions</I>
|
|
|
|
<DD>See the -partition command-line switch.
|
|
|
|
<DT><I>Verlet/split requires Rspace partition layout be multiple of Kspace partition layout in each dim</I>
|
|
|
|
<DD>This is controlled by the processors command.
|
|
|
|
<DT><I>Verlet/split requires Rspace partition size be multiple of Kspace partition size</I>
|
|
|
|
<DD>This is so there is an equal number of Rspace processors for every
|
|
Kspace processor.
|
|
|
|
<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>Wall defined twice in fix wall command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Wall defined twice in fix wall/reflect command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Wall defined twice in fix wall/srd command</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Water H epsilon must be 0.0 for pair style lj/cut/tip4p/cut</I>
|
|
|
|
<DD>This is because LAMMPS does not compute the Lennard-Jones interactions
|
|
with these particles for efficiency reasons.
|
|
|
|
<DT><I>Water H epsilon must be 0.0 for pair style lj/cut/tip4p/long</I>
|
|
|
|
<DD>This is because LAMMPS does not compute the Lennard-Jones interactions
|
|
with these particles for efficiency reasons.
|
|
|
|
<DT><I>Water H epsilon must be 0.0 for pair style lj/long/tip4p/long</I>
|
|
|
|
<DD>This is because LAMMPS does not compute the Lennard-Jones interactions
|
|
with these particles for efficiency reasons.
|
|
|
|
<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_data command before simulation box is defined</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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>Writing to MPI-IO filename when MPIIO package is not installed</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Zero length rotation vector with displace_atoms</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Zero length rotation vector with fix move</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Zero-length lattice orient vector</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
|
|
</DL>
|
|
<H4><A NAME = "warn"></A>Warnings:
|
|
</H4>
|
|
<DL>
|
|
|
|
<DT><I>Adjusting Coulombic cutoff for MSM, new cutoff = %g</I>
|
|
|
|
<DD>The adjust/cutoff command is turned on and the Coulombic cutoff has been
|
|
adjusted to match the user-specified accuracy.
|
|
|
|
<DT><I>Angle atoms missing at step %ld</I>
|
|
|
|
<DD>One or more of 3 atoms needed to compute a particular angle are
|
|
missing on this processor. Typically this is because the pairwise
|
|
cutoff is set too short or the angle has blown apart and an atom is
|
|
too far away.
|
|
|
|
<DT><I>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>Bond atom missing in box size check</I>
|
|
|
|
<DD>The 2nd atoms needed to compute a particular bond is missing on this
|
|
processor. Typically this is because the pairwise cutoff is set too
|
|
short or the bond has blown apart and an atom is too far away.
|
|
|
|
<DT><I>Bond atom missing in image check</I>
|
|
|
|
<DD>The 2nd atom in a particular bond is missing on this processor.
|
|
Typically this is because the pairwise cutoff is set too short or the
|
|
bond has blown apart and an atom is too far away.
|
|
|
|
<DT><I>Bond atoms missing at step %ld</I>
|
|
|
|
<DD>The 2nd atom needed to compute a particular bond is missing on this
|
|
processor. Typically this is because the pairwise cutoff is set too
|
|
short or the bond has blown apart and an atom is too far away.
|
|
|
|
<DT><I>Bond/angle/dihedral extent > half of periodic box length</I>
|
|
|
|
<DD>This is a restriction because LAMMPS can be confused about which image
|
|
of an atom in the bonded interaction is the correct one to use.
|
|
"Extent" in this context means the maximum end-to-end length of the
|
|
bond/angle/dihedral. LAMMPS computes this by taking the maximum bond
|
|
length, multiplying by the number of bonds in the interaction (e.g. 3
|
|
for a dihedral) and adding a small amount of stretch.
|
|
|
|
<DT><I>Both groups in compute group/group have a net charge; the Kspace boundary correction to energy will be non-zero</I>
|
|
|
|
<DD>Self-explantory.
|
|
|
|
<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>Building an occasional neighobr list when atoms may have moved too far</I>
|
|
|
|
<DD>This can cause LAMMPS to crash when the neighbor list is built.
|
|
The solution is to check for building the regular neighbor lists
|
|
more frequently.
|
|
|
|
<DT><I>Cannot count rigid body degrees-of-freedom before bodies are fully initialized</I>
|
|
|
|
<DD>This means the temperature associated with the rigid bodies may be
|
|
incorrect on this timestep.
|
|
|
|
<DT><I>Cannot include log terms without 1/r terms; setting flagHI to 1</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot include log terms without 1/r terms; setting flagHI to 1.</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Charges are set, but coulombic solver is not used</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 atoms missing at step %ld</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 problem: %d %ld %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>Error in splitting of dispersion coeffs is estimated %g%</I>
|
|
|
|
<DD>Error is greater than 0.0001 percent.
|
|
|
|
<DT><I>Ewald/disp Newton solver failed, using old method to estimate g_ewald</I>
|
|
|
|
<DD>Self-explanatory. Choosing a different cutoff value may help.
|
|
|
|
<DT><I>FENE bond too long: %ld %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: %ld %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 SRD walls overlap but fix srd overlap not set</I>
|
|
|
|
<DD>You likely want to set this in your input script.
|
|
|
|
<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 evaporate may delete atom with non-zero molecule ID</I>
|
|
|
|
<DD>This is probably an error, since you should not delete only one atom
|
|
of a molecule.
|
|
|
|
<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 srd SRD moves may trigger frequent reneighboring</I>
|
|
|
|
<DD>This is because the SRD particles may move long distances.
|
|
|
|
<DT><I>Fix srd grid size > 1/4 of big particle diameter</I>
|
|
|
|
<DD>This may cause accuracy problems.
|
|
|
|
<DT><I>Fix srd particle moved outside valid domain</I>
|
|
|
|
<DD>This may indicate a problem with your simulation parameters.
|
|
|
|
<DT><I>Fix srd particles may move > big particle diameter</I>
|
|
|
|
<DD>This may cause accuracy problems.
|
|
|
|
<DT><I>Fix srd viscosity < 0.0 due to low SRD density</I>
|
|
|
|
<DD>This may cause accuracy problems.
|
|
|
|
<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>For better accuracy use 'pair_modify table 0'</I>
|
|
|
|
<DD>The user-specified force accuracy cannot be achieved unless the table
|
|
feature is disabled by using 'pair_modify table 0'.
|
|
|
|
<DT><I>Geometric mixing assumed for 1/r^6 coefficients</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 atoms missing at step %ld</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 problem: %d %ld %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>Inconsistent image flags</I>
|
|
|
|
<DD>The image flags for a pair on bonded atoms appear to be inconsistent.
|
|
Inconsistent means that when the coordinates of the two atoms are
|
|
unwrapped using the image flags, the two atoms are far apart.
|
|
Specifically they are further apart than half a periodic box length.
|
|
Or they are more than a box length apart in a non-periodic dimension.
|
|
This is usually due to the initial data file not having correct image
|
|
flags for the 2 atoms in a bond that straddles a periodic boundary.
|
|
They should be different by 1 in that case. This is a warning because
|
|
inconsistent image flags will not cause problems for dynamics or most
|
|
LAMMPS simulations. However they can cause problems when such atoms
|
|
are used with the fix rigid or replicate commands.
|
|
|
|
<DT><I>KIM Model does not provide `energy'; Potential energy will be zero</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>KIM Model does not provide `forces'; Forces will be zero</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>KIM Model does not provide `particleEnergy'; energy per atom will be zero</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>KIM Model does not provide `particleVirial'; virial per atom will be zero</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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>The fix pour command was unsuccessful at finding open space
|
|
for as many particles as it tried to insert.
|
|
|
|
<DT><I>Library error in lammps_gather_atoms</I>
|
|
|
|
<DD>This library function cannot be used if atom IDs are not defined
|
|
or are not consecutively numbered.
|
|
|
|
<DT><I>Library error in lammps_scatter_atoms</I>
|
|
|
|
<DD>This library function cannot be used if atom IDs are not defined or
|
|
are not consecutively numbered, or if no atom map is defined. See the
|
|
atom_modify command for details about atom maps.
|
|
|
|
<DT><I>Lost atoms via change_box: original %ld current %ld</I>
|
|
|
|
<DD>The command options you have used caused atoms to be lost.
|
|
|
|
<DT><I>Lost atoms via displace_atoms: original %ld current %ld</I>
|
|
|
|
<DD>The command options you have used caused atoms to be lost.
|
|
|
|
<DT><I>Lost atoms: original %ld current %ld</I>
|
|
|
|
<DD>Lost atoms are checked for each time thermo output is done. See the
|
|
thermo_modify lost command for options. Lost atoms usually indicate
|
|
bad dynamics, e.g. atoms have been blown far out of the simulation
|
|
box, or moved futher than one processor's sub-domain away before
|
|
reneighboring.
|
|
|
|
<DT><I>MSM mesh too small, increasing to 2 points in each direction</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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>Mixing forced for lj coefficients</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Molecule attributes do not match system attributes</I>
|
|
|
|
<DD>An attribute is specified (e.g. diameter, charge) that is
|
|
not defined for the specified atom style.
|
|
|
|
<DT><I>Molecule has bond topology but no special bond settings</I>
|
|
|
|
<DD>This means the bonded atoms will not be excluded in pair-wise
|
|
interactions.
|
|
|
|
<DT><I>Molecule template for create_atoms has multiple molecules</I>
|
|
|
|
<DD>The create_atoms command will only create molecules of a single type,
|
|
i.e. the first molecule in the template.
|
|
|
|
<DT><I>Molecule template for fix deposit has multiple molecules</I>
|
|
|
|
<DD>The fix deposit command will only create molecules of a single type,
|
|
i.e. the first molecule in the template.
|
|
|
|
<DT><I>Molecule template for fix pour has multiple molecules</I>
|
|
|
|
<DD>The fix pour command will only create molecules of a single type,
|
|
i.e. the first molecule in the template.
|
|
|
|
<DT><I>Molecule template for fix rigid/small has multiple molecules</I>
|
|
|
|
<DD>The fix rigid/small command will only recoginze molecules of a single
|
|
type, i.e. the first molecule in the template.
|
|
|
|
<DT><I>Molecule template for fix shake has multiple molecules</I>
|
|
|
|
<DD>The fix shake command will only recoginze molecules of a single
|
|
type, i.e. the first molecule in the template.
|
|
|
|
<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 cluster/atom</I>
|
|
|
|
<DD>It is not efficient to use compute cluster/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 contact/atom</I>
|
|
|
|
<DD>It is not efficient to use compute contact/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 erotate/sphere/atom</I>
|
|
|
|
<DD>It is not efficient to use compute erorate/sphere/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 compute voronoi/atom command</I>
|
|
|
|
<DD>It is not efficient to use compute voronoi/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>Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies</I>
|
|
|
|
<DD>This is because excluding specific pair interactions also excludes
|
|
them from long-range interactions which may not be the desired effect.
|
|
The special_bonds command handles this consistently by insuring
|
|
excluded (or weighted) 1-2, 1-3, 1-4 interactions are treated
|
|
consistently by both the short-range pair style and the long-range
|
|
solver. This is not done for exclusions of charged atom pairs via the
|
|
neigh_modify exclude command.
|
|
|
|
<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 Kspace calculation with verlet/split</I>
|
|
|
|
<DD>The 2nd partition performs a kspace calculation so the kspace_style
|
|
command must be used.
|
|
|
|
<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>Number of MSM mesh points changed to be a multiple of 2</I>
|
|
|
|
<DD>MSM requires that the number of grid points in each direction be a multiple
|
|
of two and the number of grid points in one or more directions have been
|
|
adjusted to meet this requirement.
|
|
|
|
<DT><I>OMP_NUM_THREADS environment is not set.</I>
|
|
|
|
<DD>This environment variable must be set appropriately to use the
|
|
USER-OMP pacakge.
|
|
|
|
<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 brownian needs newton pair on for momentum conservation</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Pair dpd needs newton pair on for momentum conservation</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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 nearest neighbor processor</I>
|
|
|
|
<DD>This may lead to a larger grid than desired. See the kspace_modify overlap
|
|
command to prevent changing of the PPPM order.
|
|
|
|
<DT><I>Reducing PPPM order b/c stencil extends beyond neighbor processor</I>
|
|
|
|
<DD>This may lead to a larger grid than desired. See the kspace_modify overlap
|
|
command to prevent changing of the PPPM order.
|
|
|
|
<DT><I>Reducing PPPMDisp Coulomb order b/c stencil extends beyond neighbor processor</I>
|
|
|
|
<DD>This may lead to a larger grid than desired. See the kspace_modify overlap
|
|
command to prevent changing of the PPPM order.
|
|
|
|
<DT><I>Reducing PPPMDisp dispersion order b/c stencil extends beyond neighbor processor</I>
|
|
|
|
<DD>This may lead to a larger grid than desired. See the kspace_modify overlap
|
|
command to prevent changing of the PPPM order.
|
|
|
|
<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 TAD</I>
|
|
|
|
<DD>A TAD simulation requires that neigh_modify settings be delay = 0,
|
|
every = 1, check = yes. Since these settings were not in place,
|
|
LAMMPS changed them and will restore them to their original values
|
|
after the PRD simulation.
|
|
|
|
<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>Restrain problem: %d %ld %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>Running PRD with only one replica</I>
|
|
|
|
<DD>This is allowed, but you will get no parallel speed-up.
|
|
|
|
<DT><I>SRD bin shifting turned on due to small lamda</I>
|
|
|
|
<DD>This is done to try to preserve accuracy.
|
|
|
|
<DT><I>SRD bin size for fix srd differs from user request</I>
|
|
|
|
<DD>Fix SRD had to adjust the bin size to fit the simulation box. See the
|
|
cubic keyword if you want this message to be an error vs warning.
|
|
|
|
<DT><I>SRD bins for fix srd are not cubic enough</I>
|
|
|
|
<DD>The bin shape is not within tolerance of cubic. See the cubic
|
|
keyword if you want this message to be an error vs warning.
|
|
|
|
<DT><I>SRD particle %d started inside big particle %d on step %ld bounce %d</I>
|
|
|
|
<DD>See the inside keyword if you want this message to be an error vs
|
|
warning.
|
|
|
|
<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>Should not use fix nve/limit with fix shake</I>
|
|
|
|
<DD>This will lead to invalid constraint forces in the SHAKE computation.
|
|
|
|
<DT><I>Simulations might be very slow because of large number of structure factors</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Slab correction not needed for MSM</I>
|
|
|
|
<DD>Slab correction is intended to be used with Ewald or PPPM and is not needed by MSM.
|
|
|
|
<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 the long-range Coulombic solvers.
|
|
|
|
<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>The minimizer does not re-orient dipoles when using fix efield</I>
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<DD>This means that only the atom coordinates will be minimized,
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not the orientation of the dipoles.
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<DT><I>Too many common neighbors in CNA %d times</I>
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<DD>More than the maximum # of neighbors was found multiple times. This
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was unexpected.
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<DT><I>Too many inner timesteps in fix ttm</I>
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<DD>Self-explanatory.
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<DT><I>Too many neighbors in CNA for %d atoms</I>
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<DD>More than the maximum # of neighbors was found multiple times. This
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was unexpected.
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<DT><I>Triclinic box skew is large</I>
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<DD>The displacement in a skewed direction is normally required to be less
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than half the box length in that dimension. E.g. the xy tilt must be
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between -half and +half of the x box length. You have relaxed the
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constraint using the box tilt command, but the warning means that a
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LAMMPS simulation may be inefficient as a result.
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<DT><I>Use special bonds = 0,1,1 with bond style fene</I>
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<DD>Most FENE models need this setting for the special_bonds command.
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<DT><I>Use special bonds = 0,1,1 with bond style fene/expand</I>
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<DD>Most FENE models need this setting for the special_bonds command.
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<DT><I>Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions</I>
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<DD>This is likely not what you want to do. The exclusion settings will
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eliminate neighbors in the neighbor list, which the manybody potential
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|
needs to calculated its terms correctly.
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<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 fix srd with box deformation but no SRD thermostat</I>
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<DD>The deformation will heat the SRD particles so this can
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|
be dangerous.
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<DT><I>Using largest cut-off for lj/long/dipole/long long long</I>
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<DD>Self-explanatory.
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<DT><I>Using largest cutoff for buck/long/coul/long</I>
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<DD>Self-exlanatory.
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<DT><I>Using largest cutoff for lj/long/coul/long</I>
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<DD>Self-explanatory.
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<DT><I>Using largest cutoff for pair_style lj/long/tip4p/long</I>
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<DD>Self-explanatory.
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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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