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2657 lines
82 KiB
HTML
<HTML>
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<CENTER><A HREF = "Section_modify.html">Previous Section</A> - <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> - <A HREF = "Section_history.html">Next Section</A>
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</CENTER>
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<HR>
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<H3>9. Errors
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</H3>
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<P>This section describes the various kinds of errors you can encounter
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when using LAMMPS.
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</P>
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9.1 <A HREF = "#9_1">Common problems</A><BR>
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9.2 <A HREF = "#9_2">Reporting bugs</A><BR>
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9.3 <A HREF = "#9_3">Error & warning messages</A> <BR>
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<HR>
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<A NAME = "9_1"></A><H4>9.1 Common problems
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</H4>
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<P>If two LAMMPS runs do not produce the same answer on different
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machines or different numbers of processors, this is typically not a
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bug. In theory you should get identical answers on any number of
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processors and on any machine. In practice, numerical round-off can
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cause slight differences and eventual divergence of molecular dynamics
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phase space trajectories within a few 100s or few 1000s of timesteps.
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However, the statistical properties of the two runs (e.g. average
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energy or temperature) should still be the same.
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</P>
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<P>If the <A HREF = "velocity.html">velocity</A> command is used to set initial atom
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velocities, a particular atom can be assigned a different velocity
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when the problem on different machines. Obviously, this means the
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phase space trajectories of the two simulations will rapidly diverge.
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See the discussion of the <I>loop</I> option in the
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<A HREF = "velocity.html">velocity</A> command for details.
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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 mistakes, like choosing too big a timestep, specifying invalid
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force field coefficients, or putting 2 atoms on top of each other! If
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you find errors that LAMMPS doesn't catch that you think it should
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flag, please send an email to the developers.
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</P>
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<P>If you get an error message about an invalid command in your input
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script, you can determine what command is causing the problem by
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looking in the log.lammps file or using the <A HREF = "echo.html">echo command</A>
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to see it on the screen. For a given command, LAMMPS expects certain
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arguments in a specified order. If you mess this up, LAMMPS will
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often flag the error, but it may read a bogus argument and assign a
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value that is valid, but not what you wanted. E.g. trying to read the
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string "abc" as an integer value and assigning the associated variable
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a value of 0.
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</P>
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<P>Generally, LAMMPS will print a message to the screen and exit
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gracefully when it encounters a fatal error. Sometimes it will print
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a WARNING and continue on; you can decide if the WARNING is important
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or not. If LAMMPS crashes or hangs without spitting out an error
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message first then it could be a bug (see <A HREF = "#9_2">this section</A>) or one
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of the following 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.
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</P>
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<P>In parallel, one way LAMMPS can hang is due to how different MPI
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implementations handle buffering of messages. If the code hangs
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without an error message, it may be that you need to specify an MPI
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setting or two (usually via an environment variable) to enable
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buffering or boost the sizes of messages that can be buffered.
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</P>
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<HR>
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<A NAME = "9_2"></A><H4>9.2 Reporting bugs
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</H4>
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<P>If you are confident that you have found a bug in LAMMPS, we'd like to
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know about it via <A HREF = "mail">email</A>.
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</P>
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<P>First, check the "New features and bug fixes" section of the <A HREF = "http://lammps.sandia.gov">LAMMPS
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WWW site</A> to see if the bug has already been reported or fixed.
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</P>
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<P>If not, the most useful thing you can do for us is to isolate the
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problem. Run it on the smallest number of atoms and fewest number of
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processors and with the simplest input script that reproduces the bug.
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</P>
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<P>Send an email that describes the problem and any ideas you have as to
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what is causing it or where in the code the problem might be. We'll
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request your input script and data files if necessary.
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</P>
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<HR>
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<H4><A NAME = "9_3"></A>9.3 Error & warning Messages
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</H4>
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<P>These are two alphabetic lists of the <A HREF = "#error">ERROR</A> and
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<A HREF = "#warn">WARNING</A> messages LAMMPS prints out and the reason why. If the
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explanation here is not sufficient, the documentation for the
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offending command may help. Grepping the source files for the text of
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the error message and staring at the source code and comments is also
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not a bad idea! Note that sometimes the same message can be printed
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from multiple places in the code.
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</P>
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<H4><A NAME = "error"></A>Errors:
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</H4>
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<DL>
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<DT><I>1-3 bond count is inconsistent</I>
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<DD>An inconsistency was detected when computing the number of 1-3
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neighbors for each atom. This likely means something is wrong with
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the bond topologies you have defined.
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<DT><I>1-4 bond count is inconsistent</I>
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<DD>An inconsistency was detected when computing the number of 1-4
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neighbors for each atom. This likely means something is wrong with
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the bond topologies you have defined.
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<DT><I>All angle coeffs are not set</I>
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<DD>All angle coefficients must be set in the data file or by the
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angle_coeff command before running a simulation.
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<DT><I>All bond coeffs are not set</I>
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<DD>All bond coefficients must be set in the data file or by the
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bond_coeff command before running a simulation.
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<DT><I>All EAM pair coeffs are not set</I>
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<DD>All EAM 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 dihedral coeffs are not set</I>
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<DD>All dihedral coefficients must be set in the data file or by the
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dihedral_coeff command before running a simulation.
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<DT><I>All dipole moments are not set</I>
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<DD>For atom styles that define dipole moments for each atom type, all
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moments must be set in the data file or by the dipole command before
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running a simulation.
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<DT><I>All improper coeffs are not set</I>
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<DD>All improper coefficients must be set in the data file or by the
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improper_coeff command before running a simulation.
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<DT><I>All masses are not set</I>
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<DD>For atom styles that define masses for each atom type, all masses must
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be set in the data file or by the mass command before running a
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simulation. They must also be set before using the velocity
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command.
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<DT><I>All pair coeffs are not set</I>
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<DD>All pair coefficients must be set in the data file or by the
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pair_coeff command before running a simulation.
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<DT><I>All universe 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 atoms %d %d %d missing on proc %d at step %d</I>
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<DD>One or more of 3 atoms needed to compute a particular angle are
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missing on this processor. Typically this is because the pairwise
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cutoff is set too short or the angle has blown apart and an atom is
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too far away.
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<DT><I>Angle 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 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_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 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>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>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 use same angle style twice</I>
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<DD>Self-explanatory.
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<DT><I>Atom count is inconsistent, cannot write restart file</I>
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<DD>Sum of atoms across processors does not equal initial total count.
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This is probably because you have lost some atoms.
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<DT><I>Atom IDs must be consecutive for dump dcd</I>
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<DD>Self-explanatory.
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<DT><I>Atom IDs must be consecutive for dump xtc</I>
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<DD>Self-explanatory.
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<DT><I>Atom IDs must be consecutive for dump xyz</I>
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<DD>Self-explanatory.
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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_modify command after simulation box is defined</I>
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<DD>The atom_modify 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 command before atom_style command</I>
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<DD>The atom_modify command cannot be used before an atom style has
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been defined.
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<DT><I>Atom style granular and dpd cannot be used together</I>
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<DD>Self-explanatory.
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<DT><I>Atom style granular must perform 3d simulations</I>
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<DD>Atom style granular cannot be used with 2d simulations, because
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the pairwise potentials are inherently 3d.
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<DT><I>Atom style hybrid cannot have hybrid as an argument</I>
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<DD>Self-explanatory. Check the input script.
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<DT><I>Atom_style command after simulation box is defined</I>
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<DD>The atom_style command cannot be used after a read_data,
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read_restart, or create_box command.
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<DT><I>Attempting to rescale a 0.0 temperature</I>
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<DD>Cannot rescale a temperature that is already 0.0.
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<DT><I>Bad FENE bond</I>
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<DD>Two atoms in a FENE bond have become so far apart that the bond cannot
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be computed.
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<DT><I>Bad grid of processors</I>
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<DD>The 3d grid of processors defined by the processors command does not
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match the number of processors LAMMPS is being run on.
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<DT><I>Bad principal moments</I>
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<DD>Fix rigid did not compute the principal moments of inertia of a rigid
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group of atoms correctly.
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<DT><I>Bad slab parameter</I>
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<DD>Kspace_modify value for the slab/volume keyword must be >= 2.0.
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<DT><I>Bitmapped lookup tables require int/float be same size</I>
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<DD>Cannot use pair tables on this machine, because of word sizes. Use
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the pair_modify command with table 0 instead.
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<DT><I>Bitmapped table is incorrect length in table file</I>
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<DD>Number of table entries is not a correct power of 2.
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<DT><I>Bitmapped table in file does not match requested table</I>
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<DD>Setting for bitmapped table in pair_coeff command must match table
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in file exactly.
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<DT><I>Bond and angle potentials must be defined for TIP4P</I>
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<DD>Cannot use TIP4P pair potential unless bond and angle potentials
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are defined.
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<DT><I>Bond atom missing in delete_bonds</I>
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<DD>The delete_bonds command cannot find one or more atoms in a particular
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bond on a particular processor. The pairwise cutoff is too short or
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the atoms are too far apart to make a valid bond.
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<DT><I>Bond atom missing in set command</I>
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<DD>The set command cannot find one or more atoms in a particular bond on
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a particular processor. The pairwise cutoff is too short or the atoms
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are too far apart to make a valid bond.
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<DT><I>Bond atoms %d %d missing on proc %d at step %d</I>
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<DD>One or more of 2 atoms needed to compute a particular bond are
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missing on this processor. Typically this is because the pairwise
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cutoff is set too short or the bond has blown apart and an atom is
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too far away.
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<DT><I>Bond coeff for hybrid has invalid style</I>
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<DD>Bond style hybrid uses another bond style as one of its coefficients.
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The bond style used in the bond_coeff command or read from a restart
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file is not recognized.
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<DT><I>Bond_coeff command before bond_style is defined</I>
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<DD>Coefficients cannot be set in the data file or via the bond_coeff
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command until an bond_style has been assigned.
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<DT><I>Bond_coeff command before simulation box is defined</I>
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<DD>The bond_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>Bond_coeff command when no bonds allowed</I>
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<DD>The chosen atom style does not allow for bonds to be defined.
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<DT><I>Bond coeffs are not set</I>
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<DD>No bond coefficients have been assigned in the data file or via the
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bond_coeff command.
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<DT><I>Bond potential must be defined for SHAKE</I>
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<DD>Cannot use fix shake unless bond potential is defined.
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<DT><I>Bonds assigned incorrectly</I>
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<DD>Bonds read in from the data file were not assigned correctly to atoms.
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This means there is something invalid about the topology definitions.
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<DT><I>Bonds defined but no bond types</I>
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<DD>The data file header lists bonds but no bond types.
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<DT><I>Bond style hybrid cannot have hybrid as an argument</I>
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<DD>Self-explanatory. Check the input script.
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<DT><I>Bond style hybrid cannot use same bond style twice</I>
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<DD>The sub-style arguments of bond_style hybrid cannot be duplicated.
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Check the input script.
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<DT><I>Bond style quartic cannot be used with 3,4-body interactions</I>
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<DD>No angle, dihedral, or improper styles can be defined when using
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bond style quartic.
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<DT><I>Both sides of boundary must be periodic</I>
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<DD>Cannot specify a boundary as periodic only on the lo or hi side. Must
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be periodic on both sides.
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<DT><I>Boundary command after simulation box is defined</I>
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<DD>The boundary command cannot be used after a read_data, read_restart,
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or create_box command.
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<DT><I>Box bounds are invalid</I>
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<DD>The box boundaries specified in the read_data file are invalid. The
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lo value must be less than the hi value for all 3 dimensions.
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<DT><I>Can only wiggle zcylinder wall in z dim</I>
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<DD>The Self-explanatory.
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<DT><I>Cannot change dump_modify every for dump dcd</I>
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<DD>The frequency of writing dump dcd snapshots cannot be changed.
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<DT><I>Cannot compute PPPM G</I>
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<DD>LAMMPS failed to compute a valid approximation for the PPPM g_ewald
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factor that partitions the computation between real space and k-space.
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<DT><I>Cannot compute PPPM X grid spacing</I>
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<DD>LAMMPS failed to compute a valid PPPM grid spacing in the x dimension.
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<DT><I>Cannot compute PPPM Y grid spacing</I>
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<DD>LAMMPS failed to compute a valid PPPM grid spacing in the y dimension.
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<DT><I>Cannot compute PPPM Z grid spacing</I>
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<DD>LAMMPS failed to compute a valid PPPM grid spacing in the z dimension.
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<DT><I>Cannot create atoms with undefined lattice</I>
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<DD>Must use the lattice command before using the create_atoms
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command.
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<DT><I>Cannot create_box after simulation box is defined</I>
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<DD>The create_box command cannot be used after a read_data, read_restart,
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or create_box command.
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<DT><I>Cannot create_box until atom_style is defined</I>
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<DD>Self-explanatory.
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<DT><I>Cannot create vels with loop all for non-contiguous atom IDs</I>
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<DD>You cannot use the loop all option if you atom IDs do not span 1 to natoms
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<DT><I>Cannot evaluate variable equal command</I>
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<DD>Syntax or keyword names in mathematical expression are not
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recognized.
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<DT><I>Cannot find delete_bonds group ID</I>
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<DD>Group ID used in the delete_bonds command does not exist.
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<DT><I>Cannot find set command group ID</I>
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<DD>Group ID used in the set command does not exist.
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<DT><I>Cannot fix nph on a non-periodic dimension</I>
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<DD>Pressure can only be controlled on a dimension that is periodic.
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|
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<DT><I>Cannot fix npt on a non-periodic dimension</I>
|
|
|
|
<DD>Pressure can only be controlled on a dimension that is periodic.
|
|
|
|
<DT><I>Cannot fix volume/rescale on a non-periodic boundary</I>
|
|
|
|
<DD>Volume can only be rescaled on a dimension that is periodic.
|
|
|
|
<DT><I>Cannot fix uniaxial on non-periodic system</I>
|
|
|
|
<DD>Volume can only be rescaled uniaxially if system is periodic in all 3
|
|
dimensions.
|
|
|
|
<DT><I>Cannot invoke single() with pairwise TIP4P potential</I>
|
|
|
|
<DD>Commands that invoke the single() function within pairwise potentials
|
|
cannot be used with a TIP4P potential, due to the way it computes
|
|
forces on other atoms besides the i,j pair. This includes the eng and
|
|
stress tensor components for the dump custom command.
|
|
|
|
<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 file %s</I>
|
|
|
|
<DD>The specified file cannot be opened. Check that the path and name are
|
|
correct.
|
|
|
|
<DT><I>Cannot open fix com file %s</I>
|
|
|
|
<DD>The output file for the fix com command cannot be opened. Check that
|
|
the path and name are correct.
|
|
|
|
<DT><I>Cannot open fix gran/diag file %s</I>
|
|
|
|
<DD>The output file for the fix gran/diag command cannot be opened. Check
|
|
that the path and name are correct.
|
|
|
|
<DT><I>Cannot open fix msd file %s</I>
|
|
|
|
<DD>The output file for the fix msd command cannot be opened. Check that
|
|
the path and name are correct.
|
|
|
|
<DT><I>Cannot open fix poems file %s</I>
|
|
|
|
<DD>The specified file cannot be opened. Check that the path and name are
|
|
correct.
|
|
|
|
<DT><I>Cannot open fix rdf file %s</I>
|
|
|
|
<DD>The output file for the fix rdf command cannot be opened. Check that
|
|
the path and name are correct.
|
|
|
|
<DT><I>Cannot open fix tmd file %s</I>
|
|
|
|
<DD>The output file for the fix tmd command cannot be opened. Check that
|
|
the path and name are correct.
|
|
|
|
<DT><I>Cannot open gzipped file</I>
|
|
|
|
<DD>LAMMPS is attempting to open a gzipped version of the specified file
|
|
but was unsuccessful. Check that the path and name are correct.
|
|
|
|
<DT><I>Cannot open pair_write file</I>
|
|
|
|
<DD>The specified output file for pair energies and forces cannot be
|
|
opened. Check that the path and name are correct.
|
|
|
|
<DT><I>Cannot open restart file %s</I>
|
|
|
|
<DD>The output restart file cannot be opened. Check that the path and
|
|
name are correct and that disk space is available.
|
|
|
|
<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_data until atom_style is defined</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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>The variable was already used as a different 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 run 2d simulation with nonperiodic Z dimension</I>
|
|
|
|
<DD>Use the boundary command to make the z dimension periodic in order to
|
|
run a 2d simulation.
|
|
|
|
<DT><I>Cannot set both respa pair and inner/middle/outer</I>
|
|
|
|
<DD>In the rRESPA integrator, you must compute pairwise potentials either
|
|
all together (pair), or in pieces (inner/middle/outer). You can't do
|
|
both.
|
|
|
|
<DT><I>Cannot set dipole for this atom style</I>
|
|
|
|
<DD>This atom style does not support dipole settings for each atom type.
|
|
|
|
<DT><I>Cannot set dump_modify flush for dump xtc</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot set mass for this atom style</I>
|
|
|
|
<DD>This atom style does not support mass settings for each atom type.
|
|
Instead they are defined on a per-atom basis in the data file.
|
|
|
|
<DT><I>Cannot set respa middle without inner/outer</I>
|
|
|
|
<DD>In the rRESPA integrator, you must define both a inner and outer
|
|
setting in order to use a middle setting.
|
|
|
|
<DT><I>Cannot set these values with this atom style</I>
|
|
|
|
<DD>Choice of set style does not match attribute of atom style.
|
|
|
|
<DT><I>Cannot use atom style granular with chosen thermo settings</I>
|
|
|
|
<DD>Cannot output temperature or pressure with atom style granular.
|
|
|
|
<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 bond with non-molecular system</I>
|
|
|
|
<DD>Your choice of atom style does not have bonds.
|
|
|
|
<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 fix gravity vector with atom style granular</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Cannot use fix poems with atom style granular</I>
|
|
|
|
<DD>This fix is not yet enabled for this atom style.
|
|
|
|
<DT><I>Cannot use fix rigid with atom style granular</I>
|
|
|
|
<DD>This fix is not yet enabled for this atom style.
|
|
|
|
<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 multiple long-range potentials with pair hybrid</I>
|
|
|
|
<DD>Only one sub-style potential with a long-range component can be
|
|
used with pair_style hybrid.
|
|
|
|
<DT><I>Cannot use nonperiodic boundaries with Ewald</I>
|
|
|
|
<DD>For kspace style ewald, all 3 dimensions must have periodic boundaries
|
|
unless you use the kspace_modify command to define a 2d slab with a
|
|
non-periodic z dimension.
|
|
|
|
<DT><I>Cannot use nonperiodic boundaries with PPPM</I>
|
|
|
|
<DD>For kspace style pppm, All 3 dimensions must have periodic boundaries
|
|
unless you use the kspace_modify command to define a 2d slab with a
|
|
non-periodic z dimension.
|
|
|
|
<DT><I>Cannot use 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 region INF 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 vectors in variables unless atom map exists</I>
|
|
|
|
<DD>Vectors require an atom map to be able to lookup the vector index.
|
|
Only atom styles with molecular information creat a global map.
|
|
|
|
<DT><I>Cannot zero momentum for less than 2 atoms</I>
|
|
|
|
<DD>Velocity command is being used with momentum-zeroing options on a
|
|
group with 0 or 1 atoms.
|
|
|
|
<DT><I>Command-line variable already exists</I>
|
|
|
|
<DD>Cannot use the -var command-line option to define the same variable
|
|
more than once.
|
|
|
|
<DT><I>Could not create 3d FFT plan</I>
|
|
|
|
<DD>The FFT setup in pppm failed.
|
|
|
|
<DT><I>Could not create 3d remap plan</I>
|
|
|
|
<DD>The FFT setup in pppm failed.
|
|
|
|
<DT><I>Could not find 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>A group ID used in the displace_atoms command does not exist.
|
|
|
|
<DT><I>Cound not find dump_modify ID</I>
|
|
|
|
<DD>A dump ID used in the dump_modify command does not exist.
|
|
|
|
<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 fix group ID</I>
|
|
|
|
<DD>A group ID used in the fix command does not exist.
|
|
|
|
<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 rigid group ID</I>
|
|
|
|
<DD>A group ID used in the fix rigid command does not exist.
|
|
|
|
<DT><I>Could not find fix_modify ID</I>
|
|
|
|
<DD>A fix ID used in the fix_modify command does not exist.
|
|
|
|
<DT><I>Could not find fix_modify temperature ID</I>
|
|
|
|
<DD>A temperature ID used in the fix_modify command does not exist.
|
|
|
|
<DT><I>Could not find fix spring vector group ID</I>
|
|
|
|
<DD>Group ID used with fix spring command does not exist.
|
|
|
|
<DT><I>Could not find temp_modify ID</I>
|
|
|
|
<DD>A temperature ID used in the temp_modify command does not exist.
|
|
|
|
<DT><I>Could not find temperature group ID</I>
|
|
|
|
<DD>A group ID used in the temperature command does not exist.
|
|
|
|
<DT><I>Could not find thermo temperature ID</I>
|
|
|
|
<DD>A temperature ID used in the thermo custom style does not exist.
|
|
|
|
<DT><I>Could not find thermo_modify temperature ID</I>
|
|
|
|
<DD>A temperature ID used in the thermo_modify command 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 unfix ID</I>
|
|
|
|
<DD>A fix ID used in the unfix 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>A temperature ID used in the velocity command does not exist.
|
|
|
|
<DT><I>Could not 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>Could not open input script</I>
|
|
|
|
<DD>The input script file named in a command-line argument could not be
|
|
opened.
|
|
|
|
<DT><I>Could not open log.lammps</I>
|
|
|
|
<DD>The default LAMMPS log file cannot be opened. Check that the
|
|
directory you are running in allows for files to be created.
|
|
|
|
<DT><I>Could not 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>Could not 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>Could not open new input file %s</I>
|
|
|
|
<DD>The input script file named in an include or jump command could not be
|
|
opened. Check that the path and name are correct.
|
|
|
|
<DT><I>Could not 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>Could not 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>Could not 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>Create_atoms command before simulation box is defined</I>
|
|
|
|
<DD>The create_atoms command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
<DT><I>Create_atoms region ID does not exist</I>
|
|
|
|
<DD>A region ID used in the create_atoms command does not exist.
|
|
|
|
<DT><I>Create_box region must be of type inside</I>
|
|
|
|
<DD>The region used in the create_box command must not be an "outside"
|
|
region. See the region command for details.
|
|
|
|
<DT><I>Create_box region ID does not exist</I>
|
|
|
|
<DD>A region ID used in the create_box command does not exist.
|
|
|
|
<DT><I>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>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 use a cutoff with delete_atoms overlap that is larger than
|
|
the force cutoff + neighbor skin.
|
|
|
|
<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>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 keyword in table file</I>
|
|
|
|
<DD>Keyword used in pair_coeff command was not found in table 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>Dihedral atoms %d %d %d %d missing on proc %d at step %d</I>
|
|
|
|
<DD>One or more of 4 atoms needed to compute a particular dihedral are
|
|
missing on this processor. Typically this is because the pairwise
|
|
cutoff is set too short or the dihedral has blown apart and an atom is
|
|
too far away.
|
|
|
|
<DT><I>Dihedral 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_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 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>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>Dihedral style hybrid cannot have hybrid as an argument</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dihedral style hybrid cannot use same dihedral style twice</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dimension command after simulation box is defined</I>
|
|
|
|
<DD>The dimension command cannot be used after a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
<DT><I>Dipole command before simulation box is defined</I>
|
|
|
|
<DD>The dipole command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
<DT><I>Displace_atoms command before simulation box is defined</I>
|
|
|
|
<DD>The displace_atoms command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
<DT><I>Dump dcd must use group all</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump dcd of non-matching # of atoms</I>
|
|
|
|
<DD>Every snapshot written by dump dcd must contain the same # of atoms.
|
|
|
|
<DT><I>Dump xtc must use group all</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump_modify region ID does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Dump xtc must use group all</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Failed to allocate %d bytes for array %s</I>
|
|
|
|
<DD>Your LAMMPS simulation has run out of memory. You need to run a
|
|
smaller simulation or on more processors.
|
|
|
|
<DT><I>Failed to reallocate %d bytes for array %s</I>
|
|
|
|
<DD>Your LAMMPS simulation has run out of memory. You need to run a
|
|
smaller simulation or on more processors.
|
|
|
|
<DT><I>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 insert region ID does not exist</I>
|
|
|
|
<DD>A region ID used in the fix insert command does not exist.
|
|
|
|
<DT><I>Fix langevin period must be > 0.0</I>
|
|
|
|
<DD>The time window for temperature relaxation must be > 0
|
|
|
|
<DT><I>Fix langevin region ID does not exist</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Fix nph periods must be > 0.0</I>
|
|
|
|
<DD>The time window for pressure relaxation must be > 0
|
|
|
|
<DT><I>Fix npt periods must be > 0.0</I>
|
|
|
|
<DD>The time window for temperature or pressure relaxation must be > 0
|
|
|
|
<DT><I>Fix nvt period must be > 0.0</I>
|
|
|
|
<DD>The time window for temperature relaxation must be > 0
|
|
|
|
<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.
|
|
|
|
<DT><I>Fix rdf requires a pair style be defined</I>
|
|
|
|
<DD>Cannot use the rdf fix unless a pair style with a cutoff has been
|
|
defined.
|
|
|
|
<DT><I>Fix temp/rescale region ID does not exist</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 wall/gran can only be used with granular pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Granular pair styles do not use pair_coeff settings</I>
|
|
|
|
<DD>The pair_coeff command cannot be used with granular force fields.
|
|
|
|
<DT><I>Gravity must point in -z to use with fix insert</I>
|
|
|
|
<DD>The fix insert command assumes the theta angle for gravity is 180.0.
|
|
|
|
<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 ID does not exist</I>
|
|
|
|
<DD>A group ID used in the group command does not exist.
|
|
|
|
<DT><I>Group region ID does not exist</I>
|
|
|
|
<DD>A region ID used in the group command does not exist.
|
|
|
|
<DT><I>Illegal ... command</I>
|
|
|
|
<DD>Self-explanatory. Check the input script syntax and compare to the
|
|
documentation for the command.
|
|
|
|
<DT><I>Improper atoms %d %d %d %d missing on proc %d at step %d</I>
|
|
|
|
<DD>One or more of 4 atoms needed to compute a particular improper are
|
|
missing on this processor. Typically this is because the pairwise
|
|
cutoff is set too short or the improper has blown apart and an atom is
|
|
too far away.
|
|
|
|
<DT><I>Improper 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_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 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>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>Improper style hybrid cannot have hybrid as an argument</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Improper style hybrid cannot use same improper style twice</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Inconsistent dipole settings for some atoms</I>
|
|
|
|
<DD>Dipole moment must be 0 for non-dipole type atoms. Dipole moment must
|
|
be set for dipole type atoms.
|
|
|
|
<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 atom format in data file</I>
|
|
|
|
<DD>Number of values per atom line in the data file is not consistent with
|
|
the atom style.
|
|
|
|
<DT><I>Incorrect boundaries with slab Ewald</I>
|
|
|
|
<DD>Must have periodic x,y dimensions and non-periodic z dimension to use
|
|
2d slab option with Ewald.
|
|
|
|
<DT><I>Incorrect boundaries with slab PPPM</I>
|
|
|
|
<DD>Must have periodic x,y dimensions and non-periodic z dimension to use
|
|
2d slab option with PPPM.
|
|
|
|
<DT><I>Incorrect format in TMD target file</I>
|
|
|
|
<DD>Format of file read by fix tmd command is incorrect.
|
|
|
|
<DT><I>Incorrect multiplicity arg for dihedral coefficients</I>
|
|
|
|
<DD>Self-explanatory. Check the input script or data file.
|
|
|
|
<DT><I>Incorrect sign arg for dihedral coefficients</I>
|
|
|
|
<DD>Self-explanatory. Check the input script or data file.
|
|
|
|
<DT><I>Incorrect weight arg for dihedral coefficients</I>
|
|
|
|
<DD>Self-explanatory. Check the input script or data file.
|
|
|
|
<DT><I>Insertion region extends outside simulation box</I>
|
|
|
|
<DD>Region specified with fix insert command extends outside the global
|
|
simulation box.
|
|
|
|
<DT><I>Insufficient Jacobi rotations for POEMS body</I>
|
|
|
|
<DD>Eigensolve for rigid body was not sufficiently accurate.
|
|
|
|
<DT><I>Insufficient Jacobi rotations for rigid body</I>
|
|
|
|
<DD>Eigensolve for rigid body was not sufficiently accurate.
|
|
|
|
<DT><I>Invalid $ variable</I>
|
|
|
|
<DD>The character following a $ in the input script is not between "a" and
|
|
"z".
|
|
|
|
<DT><I>Invalid angle style</I>
|
|
|
|
<DD>The choice of angle style is unknown.
|
|
|
|
<DT><I>Invalid angle type in Angles section of data file</I>
|
|
|
|
<DD>Angle type must be positive integer and within range of specified angle
|
|
types.
|
|
|
|
<DT><I>Invalid angle type index for fix shake</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Invalid atom ID in Angles section of data file</I>
|
|
|
|
<DD>Atom IDs must be positive integers and within range of defined
|
|
atoms.
|
|
|
|
<DT><I>Invalid atom ID in Atoms section of data file</I>
|
|
|
|
<DD>Atom IDs must be positive integers.
|
|
|
|
<DT><I>Invalid atom ID in Bonds section of data file</I>
|
|
|
|
<DD>Atom IDs must be positive integers and within range of defined
|
|
atoms.
|
|
|
|
<DT><I>Invalid atom ID in Dihedrals section of data file</I>
|
|
|
|
<DD>Atom IDs must be positive integers and within range of defined
|
|
atoms.
|
|
|
|
<DT><I>Invalid atom ID in Impropers section of data file</I>
|
|
|
|
<DD>Atom IDs must be positive integers and within range of defined
|
|
atoms.
|
|
|
|
<DT><I>Invalid atom ID in Velocities section of data file</I>
|
|
|
|
<DD>Atom IDs must be positive integers and within range of defined
|
|
atoms.
|
|
|
|
<DT><I>Invalid atom mass for fix shake</I>
|
|
|
|
<DD>Mass specified in fix shake command must be > 0.0.
|
|
|
|
<DT><I>Invalid atom style</I>
|
|
|
|
<DD>The choice of atom style is unknown.
|
|
|
|
<DT><I>Invalid atom type in Atoms section of data file</I>
|
|
|
|
<DD>Atom types must range from 1 to specified # of types.
|
|
|
|
<DT><I>Invalid atom type in 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 fix rdf command</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 bond style</I>
|
|
|
|
<DD>The choice of bond style is unknown.
|
|
|
|
<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 index for fix shake</I>
|
|
|
|
<DD>Self-explanatory. Check the fix shake command in the input script.
|
|
|
|
<DT><I>Invalid coeffs for this angle style</I>
|
|
|
|
<DD>Cannot set class 2 coeffs in data file for this angle style.
|
|
|
|
<DT><I>Invalid coeffs for this dihedral style</I>
|
|
|
|
<DD>Cannot set class 2 coeffs in data file for this dihedral style.
|
|
|
|
<DT><I>Invalid coeffs for this improper style</I>
|
|
|
|
<DD>Cannot set class 2 coeffs in data file for this improper style.
|
|
|
|
<DT><I>Invalid command-line argument</I>
|
|
|
|
<DD>One or more command-line arguments is invalid. Check the syntax of
|
|
the command you are using to launch LAMMPS.
|
|
|
|
<DT><I>Invalid cutoffs in pair_write command</I>
|
|
|
|
<DD>Inner cutoff must be larger than 0.0 and less than outer cutoff.
|
|
|
|
<DT><I>Invalid data file section: Angle Coeffs</I>
|
|
|
|
<DD>Atom style does not allow angles.
|
|
|
|
<DT><I>Invalid data file section: AngleAngle Coeffs</I>
|
|
|
|
<DD>Atom style does not allow impropers.
|
|
|
|
<DT><I>Invalid data file section: AngleAngleTorsion Coeffs</I>
|
|
|
|
<DD>Atom style does not allow dihedrals.
|
|
|
|
<DT><I>Invalid data file section: AngleTorsion Coeffs</I>
|
|
|
|
<DD>Atom style does not allow dihedrals.
|
|
|
|
<DT><I>Invalid data file section: Angles</I>
|
|
|
|
<DD>Atom style does not allow angles.
|
|
|
|
<DT><I>Invalid data file section: Bond Coeffs</I>
|
|
|
|
<DD>Atom style does not allow bonds.
|
|
|
|
<DT><I>Invalid data file section: BondAngle Coeffs</I>
|
|
|
|
<DD>Atom style does not allow angles.
|
|
|
|
<DT><I>Invalid data file section: BondBond Coeffs</I>
|
|
|
|
<DD>Atom style does not allow angles.
|
|
|
|
<DT><I>Invalid data file section: BondBond13 Coeffs</I>
|
|
|
|
<DD>Atom style does not allow dihedrals.
|
|
|
|
<DT><I>Invalid data file section: Bonds</I>
|
|
|
|
<DD>Atom style does not allow bonds.
|
|
|
|
<DT><I>Invalid data file section: Dihedral Coeffs</I>
|
|
|
|
<DD>Atom style does not allow dihedrals.
|
|
|
|
<DT><I>Invalid data file section: Dihedrals</I>
|
|
|
|
<DD>Atom style does not allow dihedrals.
|
|
|
|
<DT><I>Invalid data file section: EndBondTorsion Coeffs</I>
|
|
|
|
<DD>Atom style does not allow dihedrals.
|
|
|
|
<DT><I>Invalid data file section: Improper Coeffs</I>
|
|
|
|
<DD>Atom style does not allow impropers.
|
|
|
|
<DT><I>Invalid data file section: Impropers</I>
|
|
|
|
<DD>Atom style does not allow impropers.
|
|
|
|
<DT><I>Invalid data file section: MiddleBondTorsion Coeffs</I>
|
|
|
|
<DD>Atom style does not allow dihedrals.
|
|
|
|
<DT><I>Invalid 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 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>Dumps frequency must be 1 or greater.
|
|
|
|
<DT><I>Invalid dump_modify threshhold operator</I>
|
|
|
|
<DD>Operator keyword used for threshhold specification in not recognized.
|
|
|
|
<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 group ID in neigh_modify command</I>
|
|
|
|
<DD>A group ID used in the neigh_modify command does not exist.
|
|
|
|
<DT><I>Invalid fix style</I>
|
|
|
|
<DD>The choice of fix style is unknown.
|
|
|
|
<DT><I>Invalid flag in header of restart file</I>
|
|
|
|
<DD>Value read from beginning of restart file is not recognized.
|
|
|
|
<DT><I>Invalid improper style</I>
|
|
|
|
<DD>The choice of improper style is unknown.
|
|
|
|
<DT><I>Invalid improper type in Impropers section of data file</I>
|
|
|
|
<DD>Improper type must be positive integer and within range of specified
|
|
improper types.
|
|
|
|
<DT><I>Invalid keyword in dump custom command</I>
|
|
|
|
<DD>One or more attribute keywords are not recognized.
|
|
|
|
<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 command</I>
|
|
|
|
<DD>One or more attribute keywords are not recognized.
|
|
|
|
<DT><I>Invalid keyword in variable equal command</I>
|
|
|
|
<DD>One or more attribute keywords are not recognized.
|
|
|
|
<DT><I>Invalid kspace style</I>
|
|
|
|
<DD>The choice of kspace style is unknown.
|
|
|
|
<DT><I>Invalid natoms for dump dcd</I>
|
|
|
|
<DD>Natoms is initially 0 which is not valid for the dump dcd style.
|
|
Natoms must be constant for the duration of the simulation.
|
|
|
|
<DT><I>Invalid natoms for dump xtc</I>
|
|
|
|
<DD>Natoms is initially 0 which is not valid for the dump xtc style.
|
|
|
|
<DT><I>Invalid natoms for dump xyz</I>
|
|
|
|
<DD>Natoms is initially 0 which is not valid for the dump xyz style.
|
|
|
|
<DT><I>Invalid 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 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 style in pair_write command</I>
|
|
|
|
<DD>Self-explanatory. Check the input script.
|
|
|
|
<DT><I>Invalid temperature style</I>
|
|
|
|
<DD>The choice of temperature style is unknown.
|
|
|
|
<DT><I>Invalid type for dipole set</I>
|
|
|
|
<DD>Dipole command must set a type from 1-N where N is the number of atom
|
|
types.
|
|
|
|
<DT><I>Invalid type for mass set</I>
|
|
|
|
<DD>Mass command must set a type from 1-N where N is the number of atom
|
|
types.
|
|
|
|
<DT><I>Invalid type in set command</I>
|
|
|
|
<DD>Type used in set command must be from 1-N where N is the number
|
|
of atom types (bond types, angle types, etc).
|
|
|
|
<DT><I>Invalid variable in command-line argument</I>
|
|
|
|
<DD>Command-line arg -var must set a variable from "a" to "z".
|
|
|
|
<DT><I>Invalid variable in next command</I>
|
|
|
|
<DD>Next command in input script must set variables from "a" to "z".
|
|
|
|
<DT><I>Invalid variable in variable command</I>
|
|
|
|
<DD>Variable command in input script must set a variable from "a" to "z".
|
|
|
|
<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 vector in variable equal command</I>
|
|
|
|
<DD>One or more vector names are not recognized.
|
|
|
|
<DT><I>KSpace style has not yet been set</I>
|
|
|
|
<DD>Cannot use kspace_modify command until a kspace style is set.
|
|
|
|
<DT><I>KSpace style is incompatible with Pair style</I>
|
|
|
|
<DD>Setting a kspace style requires that a pair style with a long-range
|
|
Coulombic component be selected.
|
|
|
|
<DT><I>Label wasn't found in input script</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Lattice style incompatible with dimension</I>
|
|
|
|
<DD>2d simulation can use sq, sq2, or hex lattice. 3d simulation can use
|
|
sc, bcc, or fcc lattice.
|
|
|
|
<DT><I>Lost atoms via displacement: original %.15g current %.15g</I>
|
|
|
|
<DD>Moving atoms via the displace_atoms command lost one or more atoms.
|
|
|
|
<DT><I>Lost atoms: original %.15g current %.15g</I>
|
|
|
|
<DD>A thermodynamic computation has detected lost atoms.
|
|
|
|
<DT><I>Marsaglia RNG cannot use 0 seed</I>
|
|
|
|
<DD>The random number generator use for the fix langevin command cannot
|
|
use 0 as an initial seed.
|
|
|
|
<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>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>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>More than one freeze fix</I>
|
|
|
|
<DD>You can only define one freeze fix.
|
|
|
|
<DT><I>More than one shake fix</I>
|
|
|
|
<DD>You can only define one SHAKE fix.
|
|
|
|
<DT><I>Must define angle_style before Angle Coeffs</I>
|
|
|
|
<DD>Must use an angle_style command before reading a data file that
|
|
defines Angle Coeffs.
|
|
|
|
<DT><I>Must define angle_style before BondAngle Coeffs</I>
|
|
|
|
<DD>Must use an angle_style command before reading a data file that
|
|
defines Angle Coeffs.
|
|
|
|
<DT><I>Must define angle_style before BondBond Coeffs</I>
|
|
|
|
<DD>Must use an angle_style command before reading a data file that
|
|
defines Angle Coeffs.
|
|
|
|
<DT><I>Must define bond_style before Bond Coeffs</I>
|
|
|
|
<DD>Must use a bond_style command before reading a data file that
|
|
defines Bond Coeffs.
|
|
|
|
<DT><I>Must define dihedral_style before AngleAngleTorsion Coeffs</I>
|
|
|
|
<DD>Must use a dihedral_style command before reading a data file that
|
|
defines AngleAngleTorsion Coeffs.
|
|
|
|
<DT><I>Must define dihedral_style before AngleTorsion Coeffs</I>
|
|
|
|
<DD>Must use a dihedral_style command before reading a data file that
|
|
defines AngleTorsion Coeffs.
|
|
|
|
<DT><I>Must define dihedral_style before BondBond13 Coeffs</I>
|
|
|
|
<DD>Must use a dihedral_style command before reading a data file that
|
|
defines BondBond13 Coeffs.
|
|
|
|
<DT><I>Must define dihedral_style before Dihedral Coeffs</I>
|
|
|
|
<DD>Must use a dihedral_style command before reading a data file that
|
|
defines Dihedral Coeffs.
|
|
|
|
<DT><I>Must define dihedral_style before EndBondTorsion Coeffs</I>
|
|
|
|
<DD>Must use a dihedral_style command before reading a data file that
|
|
defines EndBondTorsion Coeffs.
|
|
|
|
<DT><I>Must define dihedral_style before MiddleBondTorsion Coeffs</I>
|
|
|
|
<DD>Must use a dihedral_style command before reading a data file that
|
|
defines MiddleBondTorsion Coeffs.
|
|
|
|
<DT><I>Must define improper_style before AngleAngle Coeffs</I>
|
|
|
|
<DD>Must use an improper_style command before reading a data file that
|
|
defines AngleAngle Coeffs.
|
|
|
|
<DT><I>Must define improper_style before Improper Coeffs</I>
|
|
|
|
<DD>Must use an improper_style command before reading a data file that
|
|
defines Improper Coeffs.
|
|
|
|
<DT><I>Must define pair_style before Pair Coeffs</I>
|
|
|
|
<DD>Must use a pair_style command before reading a data file that defines
|
|
Pair Coeffs.
|
|
|
|
<DT><I>Must have more than one processor partition to temper</I>
|
|
|
|
<DD>Cannot use the temper command with only one processor partition. Use
|
|
the -partition command-line option.
|
|
|
|
<DT><I>Must read Atoms before Angles</I>
|
|
|
|
<DD>The Atoms section of a data file must come before an Angles section.
|
|
|
|
<DT><I>Must read Atoms before Bonds</I>
|
|
|
|
<DD>The Atoms section of a data file must come before a Bonds section.
|
|
|
|
<DT><I>Must read Atoms before Dihedrals</I>
|
|
|
|
<DD>The Atoms section of a data file must come before a Dihedrals section.
|
|
|
|
<DT><I>Must read Atoms before Impropers</I>
|
|
|
|
<DD>The Atoms section of a data file must come before an Impropers
|
|
section.
|
|
|
|
<DT><I>Must read Atoms before Velocities</I>
|
|
|
|
<DD>The Atoms section of a data file must come before a Velocities
|
|
section.
|
|
|
|
<DT><I>Must set both respa inner and outer</I>
|
|
|
|
<DD>Cannot use just the inner or outer option with repsa without using the
|
|
other.
|
|
|
|
<DT><I>Must specify a region in fix insert</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 insert</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Must use a molecular atom style with fix poems molecule</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Must use a molecular atom style with fix rigid molecule</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Must use molecular atom style with neigh_modify exclude molecule</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Must use a z-axis cylinder with fix insert</I>
|
|
|
|
<DD>The axis of the cylinder region used with the fix insert command must
|
|
be oriented along the z dimension.
|
|
|
|
<DT><I>Must use atom style dpd with pair style dpd</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Must use atom style granular with lj units</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Must use atom style granular with pair style granular</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Must use atom style granular with chosen thermo settings</I>
|
|
|
|
<DD>If granular thermo info is to be output, must use atom style
|
|
granular.
|
|
|
|
<DT><I>Must use atom style granular with granular thermo output</I>
|
|
|
|
<DD>If atom style is granular, must use thermo style granular or custom.
|
|
|
|
<DT><I>Must use charged atom style with fix efield</I>
|
|
|
|
<DD>The atom style being used does not allow atoms to have assigned
|
|
charges. Hence it will not work with this fix which generates a force
|
|
due to an E-field acting on charge.
|
|
|
|
<DT><I>Must use charged atom style with this pair style</I>
|
|
|
|
<DD>The atom style being used does not allow atoms to have assigned
|
|
charges. Hence it will not work with this choice of pair style.
|
|
|
|
<DT><I>Must use fix freeze with atom style granular</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Must use fix gran/diag with atom style granular</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Must use fix gran/diag with granular pair style</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Must use fix gravity chute with atom style granular</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Must use fix gravity spherical with atom style granular</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Must use fix gravity gradient with atom style granular</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Must use fix gravity with fix insert</I>
|
|
|
|
<DD>Insertion of granular particles must be done under the influence of
|
|
gravity.
|
|
|
|
<DT><I>Must use fix insert with atom style granular</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Must use fix nve/gran with atom style granular</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Must use fix wall/gran with atom style granular</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Must use newton pairwise on with TIP4P potential</I>
|
|
|
|
<DD>Use of a TIP4P pair potential requires the newton command setting for
|
|
pairwise interactions be "on", because of the way forces are computed
|
|
on other atoms due to TIP4P interactions.
|
|
|
|
<DT><I>Must use region with side = in with fix insert</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>Must use special bonds = 1,1,1 with bond style quartic</I>
|
|
|
|
<DD>The settings for the special_bonds command must be set as indicated
|
|
when using bond style quartic.
|
|
|
|
<DT><I>Needed topology not in data file</I>
|
|
|
|
<DD>The header of the data file indicated that bonds or angles or
|
|
dihedrals or impropers would be included, but they were not present.
|
|
|
|
<DT><I>Neighbor delay must be 0 or multiple of every setting</I>
|
|
|
|
<DD>The delay and every parameters set via the neigh_modify command are
|
|
inconsistent. If the delay setting is non-zero, then it must be a
|
|
multiple of the every setting.
|
|
|
|
<DT><I>Neighbor list overflow, boost neigh_modify one or page</I>
|
|
|
|
<DD>There are too many neighbors of a single atom. Use the neigh_modify
|
|
command to increase the neighbor page size and the max number of
|
|
neighbors allowed for one atom.
|
|
|
|
<DT><I>Newton bond change after simulation box is defined</I>
|
|
|
|
<DD>The newton command cannot be used to change the newton bond value
|
|
after a read_data, read_restart, or create_box command.
|
|
|
|
<DT><I>No angles allowed with this atom style</I>
|
|
|
|
<DD>Self-explanatory. Check data file.
|
|
|
|
<DT><I>No atoms in data file</I>
|
|
|
|
<DD>The header of the data file indicated that atoms would be included,
|
|
but they were not present.
|
|
|
|
<DT><I>No atoms to compute diffusion for</I>
|
|
|
|
<DD>The fix msd command has no atoms to compute on.
|
|
|
|
<DT><I>No bonds allowed with this atom style</I>
|
|
|
|
<DD>Self-explanatory. Check data file.
|
|
|
|
<DT><I>No dihedrals allowed with this atom style</I>
|
|
|
|
<DD>Self-explanatory. Check data file.
|
|
|
|
<DT><I>No dump custom arguments specified</I>
|
|
|
|
<DD>The dump custom command requires that atom quantities be specified to
|
|
output to dump file.
|
|
|
|
<DT><I>No impropers allowed with this atom style</I>
|
|
|
|
<DD>Self-explanatory. Check data file.
|
|
|
|
<DT><I>No rigid bodies defined by fix rigid</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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>Non-orthogonal lattice vectors</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<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>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>Orientation vectors are not right-handed</I>
|
|
|
|
<DD>The 3 vectors defined by the orient command must form a right-handed
|
|
coordinate system.
|
|
|
|
<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 usually because
|
|
an atom has moved to far in a single timestep.
|
|
|
|
<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 style must be defined to use bond style quartic</I>
|
|
|
|
<DD>Bond style quartic requires a pair style be defined.
|
|
|
|
<DT><I>Pair table parameters did not set N</I>
|
|
|
|
<DD>List of pair table parameters must include N setting.
|
|
|
|
<DT><I>PPPM grid is too large</I>
|
|
|
|
<DD>The global PPPM grid is larger than OFFSET in one or more dimensions.
|
|
OFFSET is currently set to 4096. You likely need to decrease the
|
|
requested precision.
|
|
|
|
<DT><I>PPPM order cannot be greater than %d</I>
|
|
|
|
<DD>Self-explanatory.
|
|
|
|
<DT><I>PPPM stencil extends too far, reduce PPPM order</I>
|
|
|
|
<DD>The grid points that atom charge are mapped to cannot extend further
|
|
than one neighbor processor away. Reducing the PPPM order via the
|
|
kspace_modify command will reduce the stencil distance.
|
|
|
|
<DT><I>Pair coeff for hybrid has invalid style</I>
|
|
|
|
<DD>Style in pair coeff must have been listed in pair_style command.
|
|
|
|
<DT><I>Pair cutoff < Respa interior cutoff</I>
|
|
|
|
<DD>One or more pairwise cutoffs are too short to use with the specified
|
|
rRESPA cutoffs.
|
|
|
|
<DT><I>Pair style hybrid cannot have hybrid as an argument</I>
|
|
|
|
<DD>Self-explanatory. Check the input script.
|
|
|
|
<DT><I>Pair style hybrid cannot use same pair style twice</I>
|
|
|
|
<DD>The sub-style arguments of pair_style hybrid cannot be duplicated.
|
|
Check the input script.
|
|
|
|
<DT><I>Pair 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 style is incompatible with DihedralCharmm</I>
|
|
|
|
<DD>When using a dihedral style charmm, a pair style with a CHARMM
|
|
component must also be selected, so that 1-4 pairwise coefficients are
|
|
specified.
|
|
|
|
<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 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_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>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>Potential with shear history requires newton pair off</I>
|
|
|
|
<DD>Granular potentials that include shear history effects can only be run
|
|
with a newton setting where pairwise newton is "off".
|
|
|
|
<DT><I>Proc grid in z != 1 for 2d simulation</I>
|
|
|
|
<DD>There cannot be more than 1 processor in the z dimension of a 2d
|
|
simulation.
|
|
|
|
<DT><I>Processor partitions are inconsistent</I>
|
|
|
|
<DD>The total number of processors in all partitions must match the number
|
|
of processors LAMMPS is running on.
|
|
|
|
<DT><I>Processors command after simulation box is defined</I>
|
|
|
|
<DD>The processors command cannot be used after a read_data, read_restart,
|
|
or create_box command.
|
|
|
|
<DT><I>Quaternion creation numeric error</I>
|
|
|
|
<DD>A numeric error occurred in the creation of a rigid body by the fix
|
|
rigid command.
|
|
|
|
<DT><I>Quotes in a single arg</I>
|
|
|
|
<DD>A single word should not be quoted in the input script; only a set of
|
|
words with intervening spaces should be quoted.
|
|
|
|
<DT><I>R0 < 0 for fix spring command</I>
|
|
|
|
<DD>Equilibrium spring length is invalid.
|
|
|
|
<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>Requested atom types in EAM setfl file do not exist</I>
|
|
|
|
<DD>Atom type specified in pair_style eam command does not match number of
|
|
types in setfl potential file.
|
|
|
|
<DT><I>Respa inner cutoffs are invalid</I>
|
|
|
|
<DD>The first cutoff must be <= the second cutoff.
|
|
|
|
<DT><I>Respa inner/middle/outer used with invalid pair style</I>
|
|
|
|
<DD>Only a few pair potentials support the use of respa inner, middle,
|
|
outer options.
|
|
|
|
<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>Respa not allowed with atom style granular</I>
|
|
|
|
<DD>Respa cannot be used with the granular atom style.
|
|
|
|
<DT><I>Reuse of dump ID</I>
|
|
|
|
<DD>A dump ID cannot be used twice.
|
|
|
|
<DT><I>Reuse of region ID</I>
|
|
|
|
<DD>A region ID cannot be used twice.
|
|
|
|
<DT><I>Reuse of temperature ID</I>
|
|
|
|
<DD>A temperature ID cannot be used twice.
|
|
|
|
<DT><I>Rigid body has degenerate moment of inertia</I>
|
|
|
|
<DD>Fix poems will only work with bodies (collections of atoms) that have
|
|
non-zero principal moments of inertia. This means they must be 3 or
|
|
more non-colinear atoms, even with joint atoms removed.
|
|
|
|
<DT><I>Rigid fix must come before NPT/NPH fix</I>
|
|
|
|
<DD>NPT/NPH fix must be defined in input script after all rigid fixes,
|
|
else the rigid fix contribution to the pressure virial is
|
|
incorrect.
|
|
|
|
<DT><I>Run command before simulation box is defined</I>
|
|
|
|
<DD>The run command cannot be used before a read_data, read_restart, or
|
|
create_box command.
|
|
|
|
<DT><I>Run_style command before simulation box is defined</I>
|
|
|
|
<DD>The run_style command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
<DT><I>Set command before simulation box is defined</I>
|
|
|
|
<DD>The set command cannot be used before a read_data, read_restart,
|
|
or create_box command.
|
|
|
|
<DT><I>Set command with no atoms existing</I>
|
|
|
|
<DD>No atoms are yet defined so the set command cannot be used.
|
|
|
|
<DT><I>Shake angles have different bond types</I>
|
|
|
|
<DD>All 3-atom angle-constrained SHAKE clusters specified by the fix shake
|
|
command that are the same angle type, must also have the same bond
|
|
types for the 2 bonds in the angle.
|
|
|
|
<DT><I>Shake atoms %d %d %d %d missing on proc %d at step %d</I>
|
|
|
|
<DD>The 4 atoms in a single shake cluster specified by the fix shake
|
|
command are not all accessible to a processor. This probably means
|
|
an atom has moved too far.
|
|
|
|
<DT><I>Shake atoms %d %d %d missing on proc %d at step %d</I>
|
|
|
|
<DD>The 3 atoms in a single shake cluster specified by the fix shake
|
|
command are not all accessible to a processor. This probably means
|
|
an atom has moved too far.
|
|
|
|
<DT><I>Shake atoms %d %d missing on proc %d at step %d</I>
|
|
|
|
<DD>The 2 atoms in a single shake cluster specified by the fix shake
|
|
command are not all accessible to a processor. This probably means
|
|
an atom has moved too far.
|
|
|
|
<DT><I>Shake cluster of more than 4 atoms</I>
|
|
|
|
<DD>A single cluster specified by the fix shake command can have no more
|
|
than 4 atoms.
|
|
|
|
<DT><I>Shake clusters are connected</I>
|
|
|
|
<DD>A single cluster specified by the fix shake command must have a single
|
|
central atom with up to 3 other atoms bonded to it.
|
|
|
|
<DT><I>Shake determinant = 0.0</I>
|
|
|
|
<DD>The determinant of the matrix being solved for a single cluster
|
|
specified by the fix shake command is numerically invalid.
|
|
|
|
<DT><I>Shake fix must come before NPT/NPH fix</I>
|
|
|
|
<DD>NPT fix must be defined in input script after SHAKE fix, else the
|
|
SHAKE fix contribution to the pressure virial is incorrect.
|
|
|
|
<DT><I>Substitution for undefined variable</I>
|
|
|
|
<DD>The variable specified with a $ symbol in an input script command has
|
|
not been previously defined with a variable command.
|
|
|
|
<DT><I>Temperature region ID does not exist</I>
|
|
|
|
<DD>The region ID specified in the temperature command does not exist.
|
|
|
|
<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>Tempering fix ID is not defined</I>
|
|
|
|
<DD>The fix ID specified by the temper command does not exist.
|
|
|
|
<DT><I>Tempering fix is not valid</I>
|
|
|
|
<DD>The fix specified by the temper command is not one that controls
|
|
temperature (nvt or langevin).
|
|
|
|
<DT><I>Thermodynamics not computed on tempering swap steps</I>
|
|
|
|
<DD>The thermo command must insure that thermodynamics (including energy)
|
|
is computed on the timesteps that tempering swaps are attempted.
|
|
|
|
<DT><I>Thermodynamics must compute PE for temper</I>
|
|
|
|
<DD>The thermo style must insure that thermodynamics computations include
|
|
potential energy when tempering is performed.
|
|
|
|
<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>Timestep must be >= 0</I>
|
|
|
|
<DD>Specified timestep size is invalid.
|
|
|
|
<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>Too big a problem to run with a molecular atom style</I>
|
|
|
|
<DD>Cannot run a problem with > 2^31 atoms with molecular attributes.
|
|
|
|
<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 large an atom type in create_atoms command</I>
|
|
|
|
<DD>The atoms to be created by the create_atoms command must have a valid
|
|
type.
|
|
|
|
<DT><I>Too many atoms in data file</I>
|
|
|
|
<DD>A data file cannot contain more than 2^31 atoms.
|
|
|
|
<DT><I>Too many atoms to use delete atoms command</I>
|
|
|
|
<DD>Cannot use delete_atoms command if number of atoms is greater than
|
|
2^31.
|
|
|
|
<DT><I>Too many atoms to use velocity create with loop all</I>
|
|
|
|
<DD>Cannot use velocity create command with loop all setting if number of
|
|
atoms is greater than 2^31. Switch to local or geom setting.
|
|
|
|
<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 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 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 masses for fix shake</I>
|
|
|
|
<DD>The fix shake command cannot list more masses than there are atom
|
|
types.
|
|
|
|
<DT><I>Too many total bits for bitmapped lookup table</I>
|
|
|
|
<DD>Table size specified via pair_modify command is too large. Note that
|
|
a value of N generates a 2^N size table.
|
|
|
|
<DT><I>Too many touching neighbors - boost MAXTOUCH</I>
|
|
|
|
<DD>A granular simulation has too many neighbors touching one atom. The
|
|
MAXTOUCH parameter in fix_shear_history.cpp must be set larger and
|
|
LAMMPS must be re-built.
|
|
|
|
<DT><I>Tree structure in joint connections</I>
|
|
|
|
<DD>Fix poems cannot (yet) work with coupled bodies whose joints connect
|
|
the bodies in a tree structure.
|
|
|
|
<DT><I>Unbalanced quotes in input line</I>
|
|
|
|
<DD>No matching end double quote was found following a leading double
|
|
quote.
|
|
|
|
<DT><I>Unexpected end of data file</I>
|
|
|
|
<DD>LAMMPS hit the end of the data file while attempting to read a
|
|
section. Something is wrong with the format of the data file.
|
|
|
|
<DT><I>Units command after simulation box is defined</I>
|
|
|
|
<DD>The units command cannot be used after a read_data, read_restart, or
|
|
create_box command.
|
|
|
|
<DT><I>Unknown atom style in restart file</I>
|
|
|
|
<DD>The atom style stored in the restart file is not recognized by LAMMPS.
|
|
|
|
<DT><I>Unknown command: %s</I>
|
|
|
|
<DD>The command is not known to LAMMPS. Check the input script.
|
|
|
|
<DT><I>Unknown identifier in data file: %s</I>
|
|
|
|
<DD>A section of the data file cannot be read by LAMMPS.
|
|
|
|
<DT><I>Unknown section in data file: %s</I>
|
|
|
|
<DD>The keyword for a section of the data file is not recognized by
|
|
LAMMPS.
|
|
|
|
<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>Universe variable count < # of partitions</I>
|
|
|
|
<DD>A world-style variable must specify a number of values >= to the
|
|
number of processor partitions.
|
|
|
|
<DT><I>Use of displace_atoms with undefined lattice</I>
|
|
|
|
<DD>Must use lattice command with displace_atoms command if units option
|
|
is set to lattice.
|
|
|
|
<DT><I>Use of fix indent with undefined lattice</I>
|
|
|
|
<DD>The lattice command must be used to define a lattice before using the
|
|
fix indent command.
|
|
|
|
<DT><I>Use of region with undefined lattice</I>
|
|
|
|
<DD>If scale = lattice (the default) for the region command, then a
|
|
lattice must first be defined via the lattice command.
|
|
|
|
<DT><I>Use of temperature ramp with undefined lattice</I>
|
|
|
|
<DD>If scale = lattice (the default) for the temperature ramp command,
|
|
then a lattice must first be defined via the lattice command.
|
|
|
|
<DT><I>Use of velocity with undefined lattice</I>
|
|
|
|
<DD>If scale = lattice (the default) for the velocity set or velocity ramp
|
|
command, then a lattice must first be defined via the lattice command.
|
|
|
|
<DT><I>Using variable equal keyword before simulation box is defined</I>
|
|
|
|
<DD>Cannot use simulation domain keywords in a equal style variable
|
|
definition until the simulation box has been defined.
|
|
|
|
<DT><I>Using variable equal keyword before initial run</I>
|
|
|
|
<DD>Cannot use thermodynamic keywords in a equal style variable definition
|
|
until a simulation run has been performed.
|
|
|
|
<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>World variable count doesn't match # of partitions</I>
|
|
|
|
<DD>A world-style variable must specify a number of values equal to the
|
|
number of processor partitions.
|
|
|
|
<DT><I>Write_restart command before simulation box is defined</I>
|
|
|
|
<DD>The write_restart command cannot be used before a read_data,
|
|
read_restart, or create_box command.
|
|
|
|
|
|
</DL>
|
|
<H4><A NAME = "warn"></A>Warnings:
|
|
</H4>
|
|
<DL>
|
|
|
|
<DT><I>FENE bond too long: %d %g</I>
|
|
|
|
<DD>A FENE bond has stretched dangerously far. It's interaction strength
|
|
will be truncated to attempt to prevent the bond from blowing up.
|
|
|
|
<DT><I>FENE bond too long: %d %d %d %g</I>
|
|
|
|
<DD>A FENE bond has stretched dangerously far. It's interaction strength
|
|
will be truncated to attempt to prevent the bond from blowing up.
|
|
|
|
<DT><I>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>Less insertions than requested</I>
|
|
|
|
<DD>Less atom insertions occurred on this timestep due to the fix insert
|
|
command than were scheduled. This is probably because there were too
|
|
many overlaps detected.
|
|
|
|
<DT><I>Lost atoms: original %.15g current %.15g</I>
|
|
|
|
<DD>A thermodynamic computation has detected lost atoms.
|
|
|
|
<DT><I>Mismatch between velocity and temperature 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. This is
|
|
probably not what you want.
|
|
|
|
<DT><I>More than one dump custom with a centro attribute</I>
|
|
|
|
<DD>Each dump custom command that uses a per-atom centro attribute will
|
|
cause a full neighbor list to be built and looped over. Thus it may
|
|
be inefficient to use this attribute in multiple dump custom
|
|
commands.
|
|
|
|
<DT><I>More than one dump custom with a stress attribute</I>
|
|
|
|
<DD>Each dump custom command that uses a per-atom stress tensor attribute
|
|
will cause the neighbor list to be looped over and inter-processor
|
|
communication to be performed. Thus it may be inefficient to use
|
|
these attributes in multiple dump custom commands.
|
|
|
|
<DT><I>More than one dump custom with an energy attribute</I>
|
|
|
|
<DD>Each dump custom command that uses a per-atom energy attribute will
|
|
cause the neighbor list to be looped over and inter-processor
|
|
communication to be performed. Thus it may be inefficient to use this
|
|
attribute in multiple dump custom commands.
|
|
|
|
<DT><I>More than one msd fix</I>
|
|
|
|
<DD>This will be computationally inefficient.
|
|
|
|
<DT><I>More than one poems fix</I>
|
|
|
|
<DD>This will be computationally inefficient and compute the fix's
|
|
contribution to the virial (pressure) incorrectly.
|
|
|
|
<DT><I>More than one rigid fix</I>
|
|
|
|
<DD>This will be computationally inefficient and compute the fix's
|
|
contribution to the virial (pressure) incorrectly.
|
|
|
|
<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>One or more respa levels compute no forces</I>
|
|
|
|
<DD>This is computationally inefficient.
|
|
|
|
<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 angle_style to restart file value</I>
|
|
|
|
<DD>The angle style defined in the LAMMPS input script does not match that
|
|
of the restart file.
|
|
|
|
<DT><I>Resetting bond_style to restart file value</I>
|
|
|
|
<DD>The bond style defined in the LAMMPS input script does not match that
|
|
of the restart file.
|
|
|
|
<DT><I>Resetting boundary settings to restart file values</I>
|
|
|
|
<DD>The boundary settings defined in the LAMMPS input script do not match
|
|
that of the restart file.
|
|
|
|
<DT><I>Resetting dihedral_style to restart file value</I>
|
|
|
|
<DD>The dihedral style defined in the LAMMPS input script does not match
|
|
that of the restart file.
|
|
|
|
<DT><I>Resetting dimension to restart file value</I>
|
|
|
|
<DD>The dimension value defined in the LAMMPS input script does not match
|
|
that of the restart file.
|
|
|
|
<DT><I>Resetting improper_style to restart file value</I>
|
|
|
|
<DD>The improper style defined in the LAMMPS input script does not match
|
|
that of the restart file.
|
|
|
|
<DT><I>Resetting newton bond to restart file value</I>
|
|
|
|
<DD>The value of the newton setting for bonds defined in the LAMMPS input
|
|
script does not match that of the restart file.
|
|
|
|
<DT><I>Resetting pair_style to restart file value</I>
|
|
|
|
<DD>The pair style defined in the LAMMPS input script does not match that
|
|
of the restart file.
|
|
|
|
<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>Resetting unit_style to restart file value</I>
|
|
|
|
<DD>The unit style defined in the LAMMPS input script does not match that
|
|
of the restart file.
|
|
|
|
<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 newton pair setting</I>
|
|
|
|
<DD>The restart file was written out by a LAMMPS simulation running with a
|
|
different value of the newton pair setting. The new simulation will
|
|
use the value from the input script.
|
|
|
|
<DT><I>Restart file version does not match LAMMPS version</I>
|
|
|
|
<DD>The version of LAMMPS that wrote the restart file does not match the
|
|
version of LAMMPS that is reading the restart file. Generally this
|
|
shouldn't be a problem, since restart file formats won't change very
|
|
often if at all. But if they do, the code will probably crash trying
|
|
to read the file. Versions of LAMMPS are specified by a date.
|
|
|
|
<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>System is not charge neutral, net charge = %g</I>
|
|
|
|
<DD>The total charge on all atoms on the system is not 0.0, which
|
|
is not valid for Ewald or PPPM.
|
|
|
|
<DT><I>Table inner cutoff >= outer cutoff</I>
|
|
|
|
<DD>You specified an inner cutoff for a Coulombic table that is longer
|
|
than the global cutoff. Probably not what you wanted.
|
|
|
|
<DT><I>Temperature for NPH is not for group all</I>
|
|
|
|
<DD>User-assigned temperature to NPH fix does not compute temperature for
|
|
all atoms. Since NPH computes a global pressure, the kinetic energy
|
|
contribution from the temperature is assumed to also be for all atoms.
|
|
Thus the pressure used by NPH could be inaccurate.
|
|
|
|
<DT><I>Temperature for NPH is style region</I>
|
|
|
|
<DD>User-assigned temperature to NPH fix has style region. 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 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 NPT is style region</I>
|
|
|
|
<DD>User-assigned temperature to NPT fix has style region. 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.
|
|
|
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<DT><I>Temperature for NVT is style region</I>
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<DD>User-assigned temperature to NVT fix has style region. Since NVT is a
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|
Nose/Hoover formulation that tracks average properties of a collection
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|
of atoms over time, it may be inaccurate to do this if the atoms
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|
in the region change.
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|
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|
<DT><I>Temperature for temp/rescale is style region</I>
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<DD>User-assigned temperature to temp/rescale fix has style region, but
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|
the temp/rescale fix did not specify a region. This means the
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|
temperature may be computed on a different set of atoms than are
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|
rescaled.
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|
<DT><I>Temperature for thermo pressure is not for group all</I>
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|
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|
<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>Temperature for thermo pressure is style region</I>
|
|
|
|
<DD>User-assigned temperature to thermo via the thermo_modify command has
|
|
style region. 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>Using variable equal keyword with non-current thermo</I>
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|
|
|
<DD>The variable expression is being evaluated with a thermodynamic
|
|
quantity on a timestep when thermodynamic information may not be
|
|
current.
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|
|
|
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|
</DL>
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|
</HTML>
|