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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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<li class="toctree-l1 current"><a class="current reference internal" href="">12. Errors</a><ul>
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<li class="toctree-l2"><a class="reference internal" href="#common-problems">12.1. Common problems</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#reporting-bugs">12.2. Reporting bugs</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#error-warning-messages">12.3. Error & warning messages</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#error">12.4. Errors:</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#warnings">12.5. Warnings:</a></li>
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<div class="section" id="errors">
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<h1>12. Errors<a class="headerlink" href="#errors" title="Permalink to this headline">¶</a></h1>
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<p>This section describes the errors you can encounter when using LAMMPS,
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either conceptually, or as printed out by the program.</p>
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<div class="line-block">
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<div class="line">12.1 <a class="reference internal" href="#err-1"><span>Common problems</span></a></div>
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<div class="line">12.2 <a class="reference internal" href="#err-2"><span>Reporting bugs</span></a></div>
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<div class="line">12.3 <a class="reference internal" href="#err-3"><span>Error & warning messages</span></a></div>
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<div class="line"><br /></div>
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</div>
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<div class="section" id="common-problems">
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<span id="err-1"></span><h2>12.1. Common problems<a class="headerlink" href="#common-problems" title="Permalink to this headline">¶</a></h2>
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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.</p>
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<p>If the <a class="reference internal" href="velocity.html"><em>velocity</em></a> command is used to set initial atom
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velocities, a particular atom can be assigned a different velocity
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when the problem is run on a different number of processors or on
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different machines. If this happens, the phase space trajectories of
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the two simulations will rapidly diverge. See the discussion of the
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<em>loop</em> option in the <a class="reference internal" href="velocity.html"><em>velocity</em></a> command for details and
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options that avoid this issue.</p>
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<p>Similarly, the <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command generates a
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lattice of atoms. For the same physical system, the ordering and
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numbering of atoms by atom ID may be different depending on the number
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of processors.</p>
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<p>Some commands use random number generators which may be setup to
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produce different random number streams on each processor and hence
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will produce different effects when run on different numbers of
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processors. A commonly-used example is the <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> command for thermostatting.</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.</p>
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<p>LAMMPS tries to flag errors and print informative error messages so
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you can fix the problem. Of course, LAMMPS cannot figure out your
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physics or numerical mistakes, like choosing too big a timestep,
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specifying erroneous force field coefficients, or putting 2 atoms on
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top of each other! If you run into errors that LAMMPS doesn’t catch
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that you think it should flag, please send an email to the
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<a class="reference external" href="http://lammps.sandia.gov/authors.html">developers</a>.</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 class="reference internal" href="echo.html"><em>echo command</em></a>
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to see it on the screen. If you get an error like “Invalid ...
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style”, with ... being fix, compute, pair, etc, it means that you
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mistyped the style name or that the command is part of an optional
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package which was not compiled into your executable. The list of
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available styles in your executable can be listed by using <a class="reference internal" href="Section_start.html#start-7"><span>the -h command-line argument</span></a>. The installation
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and compilation of optional packages is explained in the <a class="reference internal" href="Section_start.html#start-3"><span>installation instructions</span></a>.</p>
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<p>For a given command, LAMMPS expects certain arguments in a specified
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order. If you mess this up, LAMMPS will often flag the error, but it
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may also simply read a bogus argument and assign a value that is
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valid, but not what you wanted. E.g. trying to read the string “abc”
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as an integer value of 0. Careful reading of the associated doc page
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for the command should allow you to fix these problems. Note that
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some commands allow for variables to be specified in place of numeric
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constants so that the value can be evaluated and change over the
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course of a run. This is typically done with the syntax <em>v_name</em> for
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a parameter, where name is the name of the variable. This is only
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allowed if the command documentation says it is.</p>
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<p>Generally, LAMMPS will print a message to the screen and logfile and
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exit gracefully when it encounters a fatal error. Sometimes it will
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print a WARNING to the screen and logfile and continue on; you can
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decide if the WARNING is important or not. A WARNING message that is
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generated in the middle of a run is only printed to the screen, not to
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the logfile, to avoid cluttering up thermodynamic output. If LAMMPS
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crashes or hangs without spitting out an error message first then it
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could be a bug (see <a class="reference internal" href="#err-2"><span>this section</span></a>) or one of the following
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cases:</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.</p>
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<p>Illegal arithmetic can cause LAMMPS to run slow or crash. This is
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typically due to invalid physics and numerics that your simulation is
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computing. If you see wild thermodynamic values or NaN values in your
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LAMMPS output, something is wrong with your simulation. If you
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suspect this is happening, it is a good idea to print out
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thermodynamic info frequently (e.g. every timestep) via the
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<a class="reference internal" href="thermo.html"><em>thermo</em></a> so you can monitor what is happening.
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Visualizing the atom movement is also a good idea to insure your model
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is behaving as you expect.</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.</p>
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<hr class="docutils" />
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</div>
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<div class="section" id="reporting-bugs">
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<span id="err-2"></span><h2>12.2. Reporting bugs<a class="headerlink" href="#reporting-bugs" title="Permalink to this headline">¶</a></h2>
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<p>If you are confident that you have found a bug in LAMMPS, follow these
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steps.</p>
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<p>Check the <a class="reference external" href="http://lammps.sandia.gov/bug.html">New features and bug fixes</a> section of the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW site</a> to see if the bug has already been reported or fixed or the
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<a class="reference external" href="http://lammps.sandia.gov/unbug.html">Unfixed bug</a> to see if a fix is
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pending.</p>
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<p>Check the <a class="reference external" href="http://lammps.sandia.gov/mail.html">mailing list</a>
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to see if it has been discussed before.</p>
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<p>If not, send an email to the mailing list describing the problem with
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any ideas you have as to what is causing it or where in the code the
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problem might be. The developers will ask for more info if needed,
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such as an input script or data files.</p>
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<p>The most useful thing you can do to help us fix the bug is to isolate
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the problem. Run it on the smallest number of atoms and fewest number
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of processors and with the simplest input script that reproduces the
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bug and try to identify what command or combination of commands is
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causing the problem.</p>
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<p>As a last resort, you can send an email directly to the
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<a class="reference external" href="http://lammps.sandia.gov/authors.html">developers</a>.</p>
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<hr class="docutils" />
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</div>
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<div class="section" id="error-warning-messages">
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<span id="err-3"></span><h2>12.3. Error & warning messages<a class="headerlink" href="#error-warning-messages" title="Permalink to this headline">¶</a></h2>
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<p>These are two alphabetic lists of the <a class="reference internal" href="#error"><span>ERROR</span></a> and
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<a class="reference internal" href="#warn"><span>WARNING</span></a> messages LAMMPS prints out and the reason why. If the
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explanation here is not sufficient, the documentation for the
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offending command may help.
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Error and warning messages also list the source file and line number
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where the error was generated. For example, this message</p>
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<p>ERROR: Illegal velocity command (velocity.cpp:78)</p>
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<p>means that line #78 in the file src/velocity.cpp generated the error.
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Looking in the source code may help you figure out what went wrong.</p>
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<p>Note that error messages from <a class="reference internal" href="Section_start.html#start-3"><span>user-contributed packages</span></a> are not listed here. If such an
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error occurs and is not self-explanatory, you’ll need to look in the
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source code or contact the author of the package.</p>
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</div>
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<div class="section" id="error">
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<span id="id2"></span><h2>12.4. Errors:<a class="headerlink" href="#error" title="Permalink to this headline">¶</a></h2>
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<dl class="docutils">
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<dt><em>1-3 bond count is inconsistent</em></dt>
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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.</dd>
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<dt><em>1-4 bond count is inconsistent</em></dt>
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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.</dd>
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<dt><em>Accelerator sharing is not currently supported on system</em></dt>
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<dd>Multiple MPI processes cannot share the accelerator on your
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system. For NVIDIA GPUs, see the nvidia-smi command to change this
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setting.</dd>
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<dt><em>All angle coeffs are not set</em></dt>
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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.</dd>
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<dt><em>All atoms of a swapped type must have the same charge.</em></dt>
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<dd>Self-explanatory.</dd>
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<dt><em>All bond coeffs are not set</em></dt>
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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.</dd>
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<dt><em>All dihedral coeffs are not set</em></dt>
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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.</dd>
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<dt><em>All improper coeffs are not set</em></dt>
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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.</dd>
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<dt><em>All masses are not set</em></dt>
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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.</dd>
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<dt><em>All mol IDs should be set for fix gcmc group atoms</em></dt>
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<dd>The molecule flag is on, yet not all molecule ids in the fix group
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have been set to non-zero positive values by the user. This is an
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error since all atoms in the fix gcmc group are eligible for deletion,
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rotation, and translation and therefore must have valid molecule ids.</dd>
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<dt><em>All pair coeffs are not set</em></dt>
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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.</dd>
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<dt><em>All read_dump x,y,z fields must be specified for scaled, triclinic coords</em></dt>
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<dd>For triclinic boxes and scaled coordinates you must specify all 3 of
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the x,y,z fields, else LAMMPS cannot reconstruct the unscaled
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coordinates.</dd>
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<dt><em>All universe/uloop variables must have same # of values</em></dt>
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<dd>Self-explanatory.</dd>
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<dt><em>All variables in next command must be same style</em></dt>
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<dd>Self-explanatory.</dd>
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<dt><em>Angle atom missing in delete_bonds</em></dt>
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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.</dd>
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<dt><em>Angle atom missing in set command</em></dt>
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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.</dd>
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<dt><em>Angle atoms %d %d %d missing on proc %d at step %ld</em></dt>
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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.</dd>
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<dt><em>Angle atoms missing on proc %d at step %ld</em></dt>
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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.</dd>
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<dt><em>Angle coeff for hybrid has invalid style</em></dt>
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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.</dd>
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<dt><em>Angle coeffs are not set</em></dt>
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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.</dd>
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<dt><em>Angle extent > half of periodic box length</em></dt>
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<dd>This error was detected by the neigh_modify check yes setting. It is
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an error because the angle atoms are so far apart it is ambiguous how
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it should be defined.</dd>
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<dt><em>Angle potential must be defined for SHAKE</em></dt>
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<dd>When shaking angles, an angle_style potential must be used.</dd>
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<dt><em>Angle style hybrid cannot have hybrid as an argument</em></dt>
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<dd>Self-explanatory.</dd>
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<dt><em>Angle style hybrid cannot have none as an argument</em></dt>
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<dd>Self-explanatory.</dd>
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<dt><em>Angle style hybrid cannot use same angle style twice</em></dt>
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<dd>Self-explanatory.</dd>
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<dt><em>Angle table must range from 0 to 180 degrees</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Angle table parameters did not set N</em></dt>
|
|
<dd>List of angle table parameters must include N setting.</dd>
|
|
<dt><em>Angle_coeff command before angle_style is defined</em></dt>
|
|
<dd>Coefficients cannot be set in the data file or via the angle_coeff
|
|
command until an angle_style has been assigned.</dd>
|
|
<dt><em>Angle_coeff command before simulation box is defined</em></dt>
|
|
<dd>The angle_coeff command cannot be used before a read_data,
|
|
read_restart, or create_box command.</dd>
|
|
<dt><em>Angle_coeff command when no angles allowed</em></dt>
|
|
<dd>The chosen atom style does not allow for angles to be defined.</dd>
|
|
<dt><em>Angle_style command when no angles allowed</em></dt>
|
|
<dd>The chosen atom style does not allow for angles to be defined.</dd>
|
|
<dt><em>Angles assigned incorrectly</em></dt>
|
|
<dd>Angles read in from the data file were not assigned correctly to
|
|
atoms. This means there is something invalid about the topology
|
|
definitions.</dd>
|
|
<dt><em>Angles defined but no angle types</em></dt>
|
|
<dd>The data file header lists angles but no angle types.</dd>
|
|
<dt><em>Append boundary must be shrink/minimum</em></dt>
|
|
<dd>The boundary style of the face where atoms are added
|
|
must be of type m (shrink/minimum).</dd>
|
|
<dt><em>Arccos of invalid value in variable formula</em></dt>
|
|
<dd>Argument of arccos() must be between -1 and 1.</dd>
|
|
<dt><em>Arcsin of invalid value in variable formula</em></dt>
|
|
<dd>Argument of arcsin() must be between -1 and 1.</dd>
|
|
<dt><em>Assigning body parameters to non-body atom</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Assigning ellipsoid parameters to non-ellipsoid atom</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Assigning line parameters to non-line atom</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Assigning tri parameters to non-tri atom</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Atom ID is negative</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Atom ID is too big</em></dt>
|
|
<dd>The limit on atom IDs is set by the SMALLBIG, BIGBIG, SMALLSMALL
|
|
setting in your Makefile. See Section_start 2.2 of the manual for
|
|
more details.</dd>
|
|
<dt><em>Atom ID is zero</em></dt>
|
|
<dd>Either all atoms IDs must be zero or none of them.</dd>
|
|
<dt><em>Atom IDs must be consecutive for velocity create loop all</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Atom IDs must be used for molecular systems</em></dt>
|
|
<dd>Atom IDs are used to identify and find partner atoms in bonds.</dd>
|
|
<dt><em>Atom count changed in fix neb</em></dt>
|
|
<dd>This is not allowed in a NEB calculation.</dd>
|
|
<dt><em>Atom count is inconsistent, cannot write data file</em></dt>
|
|
<dd>The sum of atoms across processors does not equal the global number
|
|
of atoms. Probably some atoms have been lost.</dd>
|
|
<dt><em>Atom count is inconsistent, cannot write restart file</em></dt>
|
|
<dd>Sum of atoms across processors does not equal initial total count.
|
|
This is probably because you have lost some atoms.</dd>
|
|
<dt><em>Atom in too many rigid bodies - boost MAXBODY</em></dt>
|
|
<dd>Fix poems has a parameter MAXBODY (in fix_poems.cpp) which determines
|
|
the maximum number of rigid bodies a single atom can belong to (i.e. a
|
|
multibody joint). The bodies you have defined exceed this limit.</dd>
|
|
<dt><em>Atom sort did not operate correctly</em></dt>
|
|
<dd>This is an internal LAMMPS error. Please report it to the
|
|
developers.</dd>
|
|
<dt><em>Atom sorting has bin size = 0.0</em></dt>
|
|
<dd>The neighbor cutoff is being used as the bin size, but it is zero.
|
|
Thus you must explicitly list a bin size in the atom_modify sort
|
|
command or turn off sorting.</dd>
|
|
<dt><em>Atom style hybrid cannot have hybrid as an argument</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Atom style hybrid cannot use same atom style twice</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Atom style template molecule must have atom types</em></dt>
|
|
<dd>The defined molecule(s) does not specify atom types.</dd>
|
|
<dt><em>Atom style was redefined after using fix property/atom</em></dt>
|
|
<dd>This is not allowed.</dd>
|
|
<dt><em>Atom vector in equal-style variable formula</em></dt>
|
|
<dd>Atom vectors generate one value per atom which is not allowed
|
|
in an equal-style variable.</dd>
|
|
<dt><em>Atom-style variable in equal-style variable formula</em></dt>
|
|
<dd>Atom-style variables generate one value per atom which is not allowed
|
|
in an equal-style variable.</dd>
|
|
<dt><em>Atom_modify id command after simulation box is defined</em></dt>
|
|
<dd>The atom_modify id command cannot be used after a read_data,
|
|
read_restart, or create_box command.</dd>
|
|
<dt><em>Atom_modify map command after simulation box is defined</em></dt>
|
|
<dd>The atom_modify map command cannot be used after a read_data,
|
|
read_restart, or create_box command.</dd>
|
|
<dt><em>Atom_modify sort and first options cannot be used together</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Atom_style command after simulation box is defined</em></dt>
|
|
<dd>The atom_style command cannot be used after a read_data,
|
|
read_restart, or create_box command.</dd>
|
|
<dt><em>Atom_style line can only be used in 2d simulations</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Atom_style tri can only be used in 3d simulations</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Atomfile variable could not read values</em></dt>
|
|
<dd>Check the file assigned to the variable.</dd>
|
|
<dt><em>Atomfile variable in equal-style variable formula</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Atomfile-style variable in equal-style variable formula</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Attempt to pop empty stack in fix box/relax</em></dt>
|
|
<dd>Internal LAMMPS error. Please report it to the developers.</dd>
|
|
<dt><em>Attempt to push beyond stack limit in fix box/relax</em></dt>
|
|
<dd>Internal LAMMPS error. Please report it to the developers.</dd>
|
|
<dt><em>Attempting to rescale a 0.0 temperature</em></dt>
|
|
<dd>Cannot rescale a temperature that is already 0.0.</dd>
|
|
<dt><em>Bad FENE bond</em></dt>
|
|
<dd>Two atoms in a FENE bond have become so far apart that the bond cannot
|
|
be computed.</dd>
|
|
<dt><em>Bad TIP4P angle type for PPPM/TIP4P</em></dt>
|
|
<dd>Specified angle type is not valid.</dd>
|
|
<dt><em>Bad TIP4P angle type for PPPMDisp/TIP4P</em></dt>
|
|
<dd>Specified angle type is not valid.</dd>
|
|
<dt><em>Bad TIP4P bond type for PPPM/TIP4P</em></dt>
|
|
<dd>Specified bond type is not valid.</dd>
|
|
<dt><em>Bad TIP4P bond type for PPPMDisp/TIP4P</em></dt>
|
|
<dd>Specified bond type is not valid.</dd>
|
|
<dt><em>Bad fix ID in fix append/atoms command</em></dt>
|
|
<dd>The value of the fix_id for keyword spatial must start with the suffix
|
|
<a href="#id6"><span class="problematic" id="id7">f_</span></a>.</dd>
|
|
<dt><em>Bad grid of processors</em></dt>
|
|
<dd>The 3d grid of processors defined by the processors command does not
|
|
match the number of processors LAMMPS is being run on.</dd>
|
|
<dt><em>Bad kspace_modify kmax/ewald parameter</em></dt>
|
|
<dd>Kspace_modify values for the kmax/ewald keyword must be integers > 0</dd>
|
|
<dt><em>Bad kspace_modify slab parameter</em></dt>
|
|
<dd>Kspace_modify value for the slab/volume keyword must be >= 2.0.</dd>
|
|
<dt><em>Bad matrix inversion in mldivide3</em></dt>
|
|
<dd>This error should not occur unless the matrix is badly formed.</dd>
|
|
<dt><em>Bad principal moments</em></dt>
|
|
<dd>Fix rigid did not compute the principal moments of inertia of a rigid
|
|
group of atoms correctly.</dd>
|
|
<dt><em>Bad quadratic solve for particle/line collision</em></dt>
|
|
<dd>This is an internal error. It should nornally not occur.</dd>
|
|
<dt><em>Bad quadratic solve for particle/tri collision</em></dt>
|
|
<dd>This is an internal error. It should nornally not occur.</dd>
|
|
<dt><em>Bad real space Coulomb cutoff in fix tune/kspace</em></dt>
|
|
<dd>Fix tune/kspace tried to find the optimal real space Coulomb cutoff using
|
|
the Newton-Rhaphson method, but found a non-positive or NaN cutoff</dd>
|
|
<dt><em>Balance command before simulation box is defined</em></dt>
|
|
<dd>The balance command cannot be used before a read_data, read_restart,
|
|
or create_box command.</dd>
|
|
<dt><em>Balance produced bad splits</em></dt>
|
|
<dd>This should not occur. It means two or more cutting plane locations
|
|
are on top of each other or out of order. Report the problem to the
|
|
developers.</dd>
|
|
<dt><em>Balance rcb cannot be used with comm_style brick</em></dt>
|
|
<dd>Comm_style tiled must be used instead.</dd>
|
|
<dt><em>Balance shift string is invalid</em></dt>
|
|
<dd>The string can only contain the characters “x”, “y”, or “z”.</dd>
|
|
<dt><em>Bias compute does not calculate a velocity bias</em></dt>
|
|
<dd>The specified compute must compute a bias for temperature.</dd>
|
|
<dt><em>Bias compute does not calculate temperature</em></dt>
|
|
<dd>The specified compute must compute temperature.</dd>
|
|
<dt><em>Bias compute group does not match compute group</em></dt>
|
|
<dd>The specified compute must operate on the same group as the parent
|
|
compute.</dd>
|
|
<dt><em>Big particle in fix srd cannot be point particle</em></dt>
|
|
<dd>Big particles must be extended spheriods or ellipsoids.</dd>
|
|
<dt><em>Bigint setting in lmptype.h is invalid</em></dt>
|
|
<dd>Size of bigint is less than size of tagint.</dd>
|
|
<dt><em>Bigint setting in lmptype.h is not compatible</em></dt>
|
|
<dd>Format of bigint stored in restart file is not consistent with LAMMPS
|
|
version you are running. See the settings in src/lmptype.h</dd>
|
|
<dt><em>Bitmapped lookup tables require int/float be same size</em></dt>
|
|
<dd>Cannot use pair tables on this machine, because of word sizes. Use
|
|
the pair_modify command with table 0 instead.</dd>
|
|
<dt><em>Bitmapped table in file does not match requested table</em></dt>
|
|
<dd>Setting for bitmapped table in pair_coeff command must match table
|
|
in file exactly.</dd>
|
|
<dt><em>Bitmapped table is incorrect length in table file</em></dt>
|
|
<dd>Number of table entries is not a correct power of 2.</dd>
|
|
<dt><em>Bond and angle potentials must be defined for TIP4P</em></dt>
|
|
<dd>Cannot use TIP4P pair potential unless bond and angle potentials
|
|
are defined.</dd>
|
|
<dt><em>Bond atom missing in box size check</em></dt>
|
|
<dd>The 2nd atoms needed to compute a particular bond is missing on this
|
|
processor. Typically this is because the pairwise cutoff is set too
|
|
short or the bond has blown apart and an atom is too far away.</dd>
|
|
<dt><em>Bond atom missing in delete_bonds</em></dt>
|
|
<dd>The delete_bonds command cannot find one or more atoms in a particular
|
|
bond on a particular processor. The pairwise cutoff is too short or
|
|
the atoms are too far apart to make a valid bond.</dd>
|
|
<dt><em>Bond atom missing in image check</em></dt>
|
|
<dd>The 2nd atom in a particular bond is missing on this processor.
|
|
Typically this is because the pairwise cutoff is set too short or the
|
|
bond has blown apart and an atom is too far away.</dd>
|
|
<dt><em>Bond atom missing in set command</em></dt>
|
|
<dd>The set command cannot find one or more atoms in a particular bond on
|
|
a particular processor. The pairwise cutoff is too short or the atoms
|
|
are too far apart to make a valid bond.</dd>
|
|
<dt><em>Bond atoms %d %d missing on proc %d at step %ld</em></dt>
|
|
<dd>The 2nd atom needed to compute a particular bond is missing on this
|
|
processor. Typically this is because the pairwise cutoff is set too
|
|
short or the bond has blown apart and an atom is too far away.</dd>
|
|
<dt><em>Bond atoms missing on proc %d at step %ld</em></dt>
|
|
<dd>The 2nd atom needed to compute a particular bond is missing on this
|
|
processor. Typically this is because the pairwise cutoff is set too
|
|
short or the bond has blown apart and an atom is too far away.</dd>
|
|
<dt><em>Bond coeff for hybrid has invalid style</em></dt>
|
|
<dd>Bond style hybrid uses another bond style as one of its coefficients.
|
|
The bond style used in the bond_coeff command or read from a restart
|
|
file is not recognized.</dd>
|
|
<dt><em>Bond coeffs are not set</em></dt>
|
|
<dd>No bond coefficients have been assigned in the data file or via the
|
|
bond_coeff command.</dd>
|
|
<dt><em>Bond extent > half of periodic box length</em></dt>
|
|
<dd>This error was detected by the neigh_modify check yes setting. It is
|
|
an error because the bond atoms are so far apart it is ambiguous how
|
|
it should be defined.</dd>
|
|
<dt><em>Bond potential must be defined for SHAKE</em></dt>
|
|
<dd>Cannot use fix shake unless bond potential is defined.</dd>
|
|
<dt><em>Bond style hybrid cannot have hybrid as an argument</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Bond style hybrid cannot have none as an argument</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Bond style hybrid cannot use same bond style twice</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Bond style quartic cannot be used with 3,4-body interactions</em></dt>
|
|
<dd>No angle, dihedral, or improper styles can be defined when using
|
|
bond style quartic.</dd>
|
|
<dt><em>Bond style quartic cannot be used with atom style template</em></dt>
|
|
<dd>This bond style can change the bond topology which is not
|
|
allowed with this atom style.</dd>
|
|
<dt><em>Bond style quartic requires special_bonds = 1,1,1</em></dt>
|
|
<dd>This is a restriction of the current bond quartic implementation.</dd>
|
|
<dt><em>Bond table parameters did not set N</em></dt>
|
|
<dd>List of bond table parameters must include N setting.</dd>
|
|
<dt><em>Bond table values are not increasing</em></dt>
|
|
<dd>The values in the tabulated file must be monotonically increasing.</dd>
|
|
<dt><em>BondAngle coeff for hybrid angle has invalid format</em></dt>
|
|
<dd>No “ba” field should appear in data file entry.</dd>
|
|
<dt><em>BondBond coeff for hybrid angle has invalid format</em></dt>
|
|
<dd>No “bb” field should appear in data file entry.</dd>
|
|
<dt><em>Bond_coeff command before bond_style is defined</em></dt>
|
|
<dd>Coefficients cannot be set in the data file or via the bond_coeff
|
|
command until an bond_style has been assigned.</dd>
|
|
<dt><em>Bond_coeff command before simulation box is defined</em></dt>
|
|
<dd>The bond_coeff command cannot be used before a read_data,
|
|
read_restart, or create_box command.</dd>
|
|
<dt><em>Bond_coeff command when no bonds allowed</em></dt>
|
|
<dd>The chosen atom style does not allow for bonds to be defined.</dd>
|
|
<dt><em>Bond_style command when no bonds allowed</em></dt>
|
|
<dd>The chosen atom style does not allow for bonds to be defined.</dd>
|
|
<dt><em>Bonds assigned incorrectly</em></dt>
|
|
<dd>Bonds read in from the data file were not assigned correctly to atoms.
|
|
This means there is something invalid about the topology definitions.</dd>
|
|
<dt><em>Bonds defined but no bond types</em></dt>
|
|
<dd>The data file header lists bonds but no bond types.</dd>
|
|
<dt><em>Both restart files must use % or neither</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Both restart files must use MPI-IO or neither</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Both sides of boundary must be periodic</em></dt>
|
|
<dd>Cannot specify a boundary as periodic only on the lo or hi side. Must
|
|
be periodic on both sides.</dd>
|
|
<dt><em>Boundary command after simulation box is defined</em></dt>
|
|
<dd>The boundary command cannot be used after a read_data, read_restart,
|
|
or create_box command.</dd>
|
|
<dt><em>Box bounds are invalid</em></dt>
|
|
<dd>The box boundaries specified in the read_data file are invalid. The
|
|
lo value must be less than the hi value for all 3 dimensions.</dd>
|
|
<dt><em>Box command after simulation box is defined</em></dt>
|
|
<dd>The box command cannot be used after a read_data, read_restart, or
|
|
create_box command.</dd>
|
|
<dt><em>CPU neighbor lists must be used for ellipsoid/sphere mix.</em></dt>
|
|
<dd>When using Gay-Berne or RE-squared pair styles with both ellipsoidal and
|
|
spherical particles, the neighbor list must be built on the CPU</dd>
|
|
<dt><em>Can not specify Pxy/Pxz/Pyz in fix box/relax with non-triclinic box</em></dt>
|
|
<dd>Only triclinic boxes can be used with off-diagonal pressure components.
|
|
See the region prism command for details.</dd>
|
|
<dt><em>Can not specify Pxy/Pxz/Pyz in fix nvt/npt/nph with non-triclinic box</em></dt>
|
|
<dd>Only triclinic boxes can be used with off-diagonal pressure components.
|
|
See the region prism command for details.</dd>
|
|
<dt><em>Can only use -plog with multiple partitions</em></dt>
|
|
<dd>Self-explanatory. See doc page discussion of command-line switches.</dd>
|
|
<dt><em>Can only use -pscreen with multiple partitions</em></dt>
|
|
<dd>Self-explanatory. See doc page discussion of command-line switches.</dd>
|
|
<dt><em>Can only use NEB with 1-processor replicas</em></dt>
|
|
<dd>This is current restriction for NEB as implemented in LAMMPS.</dd>
|
|
<dt><em>Can only use TAD with 1-processor replicas for NEB</em></dt>
|
|
<dd>This is current restriction for NEB as implemented in LAMMPS.</dd>
|
|
<dt><em>Cannot (yet) do analytic differentiation with pppm/gpu</em></dt>
|
|
<dd>This is a current restriction of this command.</dd>
|
|
<dt><em>Cannot (yet) use ‘electron’ units with dipoles</em></dt>
|
|
<dd>This feature is not yet supported.</dd>
|
|
<dt><em>Cannot (yet) use Ewald with triclinic box and slab correction</em></dt>
|
|
<dd>This feature is not yet supported.</dd>
|
|
<dt><em>Cannot (yet) use K-space slab correction with compute group/group for triclinic systems</em></dt>
|
|
<dd>This option is not yet supported.</dd>
|
|
<dt><em>Cannot (yet) use MSM with 2d simulation</em></dt>
|
|
<dd>This feature is not yet supported.</dd>
|
|
<dt><em>Cannot (yet) use PPPM with triclinic box and TIP4P</em></dt>
|
|
<dd>This feature is not yet supported.</dd>
|
|
<dt><em>Cannot (yet) use PPPM with triclinic box and kspace_modify diff ad</em></dt>
|
|
<dd>This feature is not yet supported.</dd>
|
|
<dt><em>Cannot (yet) use PPPM with triclinic box and slab correction</em></dt>
|
|
<dd>This feature is not yet supported.</dd>
|
|
<dt><em>Cannot (yet) use kspace slab correction with long-range dipoles and non-neutral systems or per-atom energy</em></dt>
|
|
<dd>This feature is not yet supported.</dd>
|
|
<dt><em>Cannot (yet) use kspace_modify diff ad with compute group/group</em></dt>
|
|
<dd>This option is not yet supported.</dd>
|
|
<dt><em>Cannot (yet) use kspace_style pppm/stagger with triclinic systems</em></dt>
|
|
<dd>This feature is not yet supported.</dd>
|
|
<dt><em>Cannot (yet) use molecular templates with Kokkos</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot (yet) use single precision with MSM (remove -DFFT_SINGLE from Makefile and recompile)</em></dt>
|
|
<dd>Single precision cannot be used with MSM.</dd>
|
|
<dt><em>Cannot add atoms to fix move variable</em></dt>
|
|
<dd>Atoms can not be added afterwards to this fix option.</dd>
|
|
<dt><em>Cannot append atoms to a triclinic box</em></dt>
|
|
<dd>The simulation box must be defined with edges alligned with the
|
|
Cartesian axes.</dd>
|
|
<dt><em>Cannot balance in z dimension for 2d simulation</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot change box ortho/triclinic with certain fixes defined</em></dt>
|
|
<dd>This is because those fixes store the shape of the box. You need to
|
|
use unfix to discard the fix, change the box, then redefine a new
|
|
fix.</dd>
|
|
<dt><em>Cannot change box ortho/triclinic with dumps defined</em></dt>
|
|
<dd>This is because some dumps store the shape of the box. You need to
|
|
use undump to discard the dump, change the box, then redefine a new
|
|
dump.</dd>
|
|
<dt><em>Cannot change box tilt factors for orthogonal box</em></dt>
|
|
<dd>Cannot use tilt factors unless the simulation box is non-orthogonal.</dd>
|
|
<dt><em>Cannot change box to orthogonal when tilt is non-zero</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot change box z boundary to nonperiodic for a 2d simulation</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot change dump_modify every for dump dcd</em></dt>
|
|
<dd>The frequency of writing dump dcd snapshots cannot be changed.</dd>
|
|
<dt><em>Cannot change dump_modify every for dump xtc</em></dt>
|
|
<dd>The frequency of writing dump xtc snapshots cannot be changed.</dd>
|
|
<dt><em>Cannot change timestep once fix srd is setup</em></dt>
|
|
<dd>This is because various SRD properties depend on the timestep
|
|
size.</dd>
|
|
<dt><em>Cannot change timestep with fix pour</em></dt>
|
|
<dd>This is because fix pour pre-computes the time delay for particles to
|
|
fall out of the insertion volume due to gravity.</dd>
|
|
<dt><em>Cannot change to comm_style brick from tiled layout</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot change_box after reading restart file with per-atom info</em></dt>
|
|
<dd>This is because the restart file info cannot be migrated with the
|
|
atoms. You can get around this by performing a 0-timestep run which
|
|
will assign the restart file info to actual atoms.</dd>
|
|
<dt><em>Cannot change_box in xz or yz for 2d simulation</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot change_box in z dimension for 2d simulation</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot clear group all</em></dt>
|
|
<dd>This operation is not allowed.</dd>
|
|
<dt><em>Cannot close restart file - MPI error: %s</em></dt>
|
|
<dd>This error was generated by MPI when reading/writing an MPI-IO restart
|
|
file.</dd>
|
|
<dt><em>Cannot compute initial g_ewald_disp</em></dt>
|
|
<dd>LAMMPS failed to compute an initial guess for the PPPM_disp g_ewald_6
|
|
factor that partitions the computation between real space and k-space
|
|
for Disptersion interactions.</dd>
|
|
<dt><em>Cannot create an atom map unless atoms have IDs</em></dt>
|
|
<dd>The simulation requires a mapping from global atom IDs to local atoms,
|
|
but the atoms that have been defined have no IDs.</dd>
|
|
<dt><em>Cannot create atoms with undefined lattice</em></dt>
|
|
<dd>Must use the lattice command before using the create_atoms
|
|
command.</dd>
|
|
<dt><em>Cannot create/grow a vector/array of pointers for %s</em></dt>
|
|
<dd>LAMMPS code is making an illegal call to the templated memory
|
|
allocaters, to create a vector or array of pointers.</dd>
|
|
<dt><em>Cannot create_atoms after reading restart file with per-atom info</em></dt>
|
|
<dd>The per-atom info was stored to be used when by a fix that you may
|
|
re-define. If you add atoms before re-defining the fix, then there
|
|
will not be a correct amount of per-atom info.</dd>
|
|
<dt><em>Cannot create_box after simulation box is defined</em></dt>
|
|
<dd>A simulation box can only be defined once.</dd>
|
|
<dt><em>Cannot currently use pair reax with pair hybrid</em></dt>
|
|
<dd>This is not yet supported.</dd>
|
|
<dt><em>Cannot currently use pppm/gpu with fix balance.</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot delete group all</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot delete group currently used by a compute</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot delete group currently used by a dump</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot delete group currently used by a fix</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot delete group currently used by atom_modify first</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot delete_atoms bond yes for non-molecular systems</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot delete_atoms mol yes for non-molecular systems</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot displace_atoms after reading restart file with per-atom info</em></dt>
|
|
<dd>This is because the restart file info cannot be migrated with the
|
|
atoms. You can get around this by performing a 0-timestep run which
|
|
will assign the restart file info to actual atoms.</dd>
|
|
<dt><em>Cannot do GCMC on atoms in atom_modify first group</em></dt>
|
|
<dd>This is a restriction due to the way atoms are organized in a list to
|
|
enable the atom_modify first command.</dd>
|
|
<dt><em>Cannot do atom/swap on atoms in atom_modify first group</em></dt>
|
|
<dd>This is a restriction due to the way atoms are organized in a list to
|
|
enable the atom_modify first command.</dd>
|
|
<dt><em>Cannot dump sort on atom IDs with no atom IDs defined</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot dump sort when multiple dump files are written</em></dt>
|
|
<dd>In this mode, each processor dumps its atoms to a file, so
|
|
no sorting is allowed.</dd>
|
|
<dt><em>Cannot embed Python when also extending Python with LAMMPS</em></dt>
|
|
<dd>When running LAMMPS via Python through the LAMMPS library interface
|
|
you cannot also user the input script python command.</dd>
|
|
<dt><em>Cannot evaporate atoms in atom_modify first group</em></dt>
|
|
<dd>This is a restriction due to the way atoms are organized in
|
|
a list to enable the atom_modify first command.</dd>
|
|
<dt><em>Cannot find create_bonds group ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot find delete_bonds group ID</em></dt>
|
|
<dd>Group ID used in the delete_bonds command does not exist.</dd>
|
|
<dt><em>Cannot find specified group ID for core particles</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot find specified group ID for shell particles</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot have both pair_modify shift and tail set to yes</em></dt>
|
|
<dd>These 2 options are contradictory.</dd>
|
|
<dt><em>Cannot intersect groups using a dynamic group</em></dt>
|
|
<dd>This operation is not allowed.</dd>
|
|
<dt><em>Cannot mix molecular and molecule template atom styles</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot open -reorder file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot open ADP potential file %s</em></dt>
|
|
<dd>The specified ADP potential file cannot be opened. Check that the
|
|
path and name are correct.</dd>
|
|
<dt><em>Cannot open AIREBO potential file %s</em></dt>
|
|
<dd>The specified AIREBO potential file cannot be opened. Check that the
|
|
path and name are correct.</dd>
|
|
<dt><em>Cannot open BOP potential file %s</em></dt>
|
|
<dd>The specified BOP potential file cannot be opened. Check that the
|
|
path and name are correct.</dd>
|
|
<dt><em>Cannot open COMB potential file %s</em></dt>
|
|
<dd>The specified COMB potential file cannot be opened. Check that the
|
|
path and name are correct.</dd>
|
|
<dt><em>Cannot open COMB3 lib.comb3 file</em></dt>
|
|
<dd>The COMB3 library file cannot be opened. Check that the path and name
|
|
are correct.</dd>
|
|
<dt><em>Cannot open COMB3 potential file %s</em></dt>
|
|
<dd>The specified COMB3 potential file cannot be opened. Check that the
|
|
path and name are correct.</dd>
|
|
<dt><em>Cannot open EAM potential file %s</em></dt>
|
|
<dd>The specified EAM potential file cannot be opened. Check that the
|
|
path and name are correct.</dd>
|
|
<dt><em>Cannot open EIM potential file %s</em></dt>
|
|
<dd>The specified EIM potential file cannot be opened. Check that the
|
|
path and name are correct.</dd>
|
|
<dt><em>Cannot open LCBOP potential file %s</em></dt>
|
|
<dd>The specified LCBOP potential file cannot be opened. Check that the
|
|
path and name are correct.</dd>
|
|
<dt><em>Cannot open MEAM potential file %s</em></dt>
|
|
<dd>The specified MEAM potential file cannot be opened. Check that the
|
|
path and name are correct.</dd>
|
|
<dt><em>Cannot open SNAP coefficient file %s</em></dt>
|
|
<dd>The specified SNAP coefficient file cannot be opened. Check that the
|
|
path and name are correct.</dd>
|
|
<dt><em>Cannot open SNAP parameter file %s</em></dt>
|
|
<dd>The specified SNAP parameter file cannot be opened. Check that the
|
|
path and name are correct.</dd>
|
|
<dt><em>Cannot open Stillinger-Weber potential file %s</em></dt>
|
|
<dd>The specified SW potential file cannot be opened. Check that the path
|
|
and name are correct.</dd>
|
|
<dt><em>Cannot open Tersoff potential file %s</em></dt>
|
|
<dd>The specified potential file cannot be opened. Check that the path
|
|
and name are correct.</dd>
|
|
<dt><em>Cannot open balance output file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot open coul/streitz potential file %s</em></dt>
|
|
<dd>The specified coul/streitz potential file cannot be opened. Check
|
|
that the path and name are correct.</dd>
|
|
<dt><em>Cannot open custom file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot open data file %s</em></dt>
|
|
<dd>The specified file cannot be opened. Check that the path and name are
|
|
correct.</dd>
|
|
<dt><em>Cannot open dir to search for restart file</em></dt>
|
|
<dd>Using a “*” in the name of the restart file will open the current
|
|
directory to search for matching file names.</dd>
|
|
<dt><em>Cannot open dump file</em></dt>
|
|
<dd>The output file for the dump command cannot be opened. Check that the
|
|
path and name are correct.</dd>
|
|
<dt><em>Cannot open dump file %s</em></dt>
|
|
<dd>The output file for the dump command cannot be opened. Check that the
|
|
path and name are correct.</dd>
|
|
<dt><em>Cannot open file %s</em></dt>
|
|
<dd>The specified file cannot be opened. Check that the path and name are
|
|
correct. If the file is a compressed file, also check that the gzip
|
|
executable can be found and run.</dd>
|
|
<dt><em>Cannot open file variable file %s</em></dt>
|
|
<dd>The specified file cannot be opened. Check that the path and name are
|
|
correct.</dd>
|
|
<dt><em>Cannot open fix ave/chunk file %s</em></dt>
|
|
<dd>The specified file cannot be opened. Check that the path and name are
|
|
correct.</dd>
|
|
<dt><em>Cannot open fix ave/correlate file %s</em></dt>
|
|
<dd>The specified file cannot be opened. Check that the path and name are
|
|
correct.</dd>
|
|
<dt><em>Cannot open fix ave/histo file %s</em></dt>
|
|
<dd>The specified file cannot be opened. Check that the path and name are
|
|
correct.</dd>
|
|
<dt><em>Cannot open fix ave/spatial file %s</em></dt>
|
|
<dd>The specified file cannot be opened. Check that the path and name are
|
|
correct.</dd>
|
|
<dt><em>Cannot open fix ave/time file %s</em></dt>
|
|
<dd>The specified file cannot be opened. Check that the path and name are
|
|
correct.</dd>
|
|
<dt><em>Cannot open fix balance output file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot open fix poems file %s</em></dt>
|
|
<dd>The specified file cannot be opened. Check that the path and name are
|
|
correct.</dd>
|
|
<dt><em>Cannot open fix print file %s</em></dt>
|
|
<dd>The output file generated by the fix print command cannot be opened</dd>
|
|
<dt><em>Cannot open fix qeq parameter file %s</em></dt>
|
|
<dd>The specified file cannot be opened. Check that the path and name are
|
|
correct.</dd>
|
|
<dt><em>Cannot open fix qeq/comb file %s</em></dt>
|
|
<dd>The output file for the fix qeq/combs command cannot be opened.
|
|
Check that the path and name are correct.</dd>
|
|
<dt><em>Cannot open fix reax/bonds file %s</em></dt>
|
|
<dd>The output file for the fix reax/bonds command cannot be opened.
|
|
Check that the path and name are correct.</dd>
|
|
<dt><em>Cannot open fix rigid infile %s</em></dt>
|
|
<dd>The specified file cannot be opened. Check that the path and name are
|
|
correct.</dd>
|
|
<dt><em>Cannot open fix rigid restart file %s</em></dt>
|
|
<dd>The specified file cannot be opened. Check that the path and name are
|
|
correct.</dd>
|
|
<dt><em>Cannot open fix rigid/small infile %s</em></dt>
|
|
<dd>The specified file cannot be opened. Check that the path and name are
|
|
correct.</dd>
|
|
<dt><em>Cannot open fix tmd file %s</em></dt>
|
|
<dd>The output file for the fix tmd command cannot be opened. Check that
|
|
the path and name are correct.</dd>
|
|
<dt><em>Cannot open fix ttm file %s</em></dt>
|
|
<dd>The output file for the fix ttm command cannot be opened. Check that
|
|
the path and name are correct.</dd>
|
|
<dt><em>Cannot open gzipped file</em></dt>
|
|
<dd>LAMMPS was compiled without support for reading and writing gzipped
|
|
files through a pipeline to the gzip program with -DLAMMPS_GZIP.</dd>
|
|
<dt><em>Cannot open input script %s</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot open log.cite file</em></dt>
|
|
<dd>This file is created when you use some LAMMPS features, to indicate
|
|
what paper you should cite on behalf of those who implemented
|
|
the feature. Check that you have write priveleges into the directory
|
|
you are running in.</dd>
|
|
<dt><em>Cannot open log.lammps for writing</em></dt>
|
|
<dd>The default LAMMPS log file cannot be opened. Check that the
|
|
directory you are running in allows for files to be created.</dd>
|
|
<dt><em>Cannot open logfile</em></dt>
|
|
<dd>The LAMMPS log file named in a command-line argument cannot be opened.
|
|
Check that the path and name are correct.</dd>
|
|
<dt><em>Cannot open logfile %s</em></dt>
|
|
<dd>The LAMMPS log file specified in the input script cannot be opened.
|
|
Check that the path and name are correct.</dd>
|
|
<dt><em>Cannot open molecule file %s</em></dt>
|
|
<dd>The specified file cannot be opened. Check that the path and name are
|
|
correct.</dd>
|
|
<dt><em>Cannot open nb3b/harmonic potential file %s</em></dt>
|
|
<dd>The specified potential file cannot be opened. Check that the path
|
|
and name are correct.</dd>
|
|
<dt><em>Cannot open pair_write file</em></dt>
|
|
<dd>The specified output file for pair energies and forces cannot be
|
|
opened. Check that the path and name are correct.</dd>
|
|
<dt><em>Cannot open print file %s</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot open processors output file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot open restart file %s</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot open restart file for reading - MPI error: %s</em></dt>
|
|
<dd>This error was generated by MPI when reading/writing an MPI-IO restart
|
|
file.</dd>
|
|
<dt><em>Cannot open restart file for writing - MPI error: %s</em></dt>
|
|
<dd>This error was generated by MPI when reading/writing an MPI-IO restart
|
|
file.</dd>
|
|
<dt><em>Cannot open screen file</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Cannot open universe log file</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Cannot open universe screen file</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Cannot read from restart file - MPI error: %s</em></dt>
|
|
<dd>This error was generated by MPI when reading/writing an MPI-IO restart
|
|
file.</dd>
|
|
<dt><em>Cannot read_data add and merge</em></dt>
|
|
<dd>These options are not yet supported.</dd>
|
|
<dt><em>Cannot read_data after simulation box is defined</em></dt>
|
|
<dd>The read_data command cannot be used after a read_data,
|
|
read_restart, or create_box command.</dd>
|
|
<dt><em>Cannot read_restart after simulation box is defined</em></dt>
|
|
<dd>The read_restart command cannot be used after a read_data,
|
|
read_restart, or create_box command.</dd>
|
|
<dt><em>Cannot redefine variable as a different style</em></dt>
|
|
<dd>An equal-style variable can be re-defined but only if it was
|
|
originally an equal-style variable.</dd>
|
|
<dt><em>Cannot replicate 2d simulation in z dimension</em></dt>
|
|
<dd>The replicate command cannot replicate a 2d simulation in the z
|
|
dimension.</dd>
|
|
<dt><em>Cannot replicate with fixes that store atom quantities</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Cannot reset timestep with a dynamic region defined</em></dt>
|
|
<dd>Dynamic regions (see the region command) have a time dependence.
|
|
Thus you cannot change the timestep when one or more of these
|
|
are defined.</dd>
|
|
<dt><em>Cannot reset timestep with a time-dependent fix defined</em></dt>
|
|
<dd>You cannot reset the timestep when a fix that keeps track of elapsed
|
|
time is in place.</dd>
|
|
<dt><em>Cannot run 2d simulation with nonperiodic Z dimension</em></dt>
|
|
<dd>Use the boundary command to make the z dimension periodic in order to
|
|
run a 2d simulation.</dd>
|
|
<dt><em>Cannot set bond topology types for atom style template</em></dt>
|
|
<dd>The bond, angle, etc types cannot be changed for this atom style since
|
|
they are static settings in the molecule template files.</dd>
|
|
<dt><em>Cannot set both respa pair and inner/middle/outer</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Cannot set dump_modify flush for dump xtc</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot set mass for this atom style</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Cannot set meso_rho for this atom style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot set non-zero image flag for non-periodic dimension</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot set non-zero z velocity for 2d simulation</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot set quaternion for atom that has none</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot set respa middle without inner/outer</em></dt>
|
|
<dd>In the rRESPA integrator, you must define both a inner and outer
|
|
setting in order to use a middle setting.</dd>
|
|
<dt><em>Cannot set restart file size - MPI error: %s</em></dt>
|
|
<dd>This error was generated by MPI when reading/writing an MPI-IO restart
|
|
file.</dd>
|
|
<dt><em>Cannot set temperature for fix rigid/nph</em></dt>
|
|
<dd>The temp keyword cannot be specified.</dd>
|
|
<dt><em>Cannot set theta for atom that is not a line</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot set this attribute for this atom style</em></dt>
|
|
<dd>The attribute being set does not exist for the defined atom style.</dd>
|
|
<dt><em>Cannot set variable z velocity for 2d simulation</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot skew triclinic box in z for 2d simulation</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot subtract groups using a dynamic group</em></dt>
|
|
<dd>This operation is not allowed.</dd>
|
|
<dt><em>Cannot union groups using a dynamic group</em></dt>
|
|
<dd>This operation is not allowed.</dd>
|
|
<dt><em>Cannot use -cuda on and -kokkos on together</em></dt>
|
|
<dd>This is not allowed since both packages can use GPUs.</dd>
|
|
<dt><em>Cannot use -cuda on without USER-CUDA installed</em></dt>
|
|
<dd>The USER-CUDA package must be installed via “make yes-user-cuda”
|
|
before LAMMPS is built.</dd>
|
|
<dt><em>Cannot use -kokkos on without KOKKOS installed</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use -reorder after -partition</em></dt>
|
|
<dd>Self-explanatory. See doc page discussion of command-line switches.</dd>
|
|
<dt><em>Cannot use Ewald with 2d simulation</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Cannot use Ewald/disp solver on system with no charge, dipole, or LJ particles</em></dt>
|
|
<dd>No atoms in system have a non-zero charge or dipole, or are LJ
|
|
particles. Change charges/dipoles or change options of the kspace
|
|
solver/pair style.</dd>
|
|
<dt><em>Cannot use EwaldDisp with 2d simulation</em></dt>
|
|
<dd>This is a current restriction of this command.</dd>
|
|
<dt><em>Cannot use GPU package with USER-CUDA package enabled</em></dt>
|
|
<dd>You cannot use both the GPU and USER-CUDA packages
|
|
together. Use one or the other.</dd>
|
|
<dt><em>Cannot use Kokkos pair style with rRESPA inner/middle</em></dt>
|
|
<dd>rRESPA inner/middle options are not yet supported by Kokkos.</dd>
|
|
<dt><em>Cannot use NEB unless atom map exists</em></dt>
|
|
<dd>Use the atom_modify command to create an atom map.</dd>
|
|
<dt><em>Cannot use NEB with a single replica</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use NEB with atom_modify sort enabled</em></dt>
|
|
<dd>This is current restriction for NEB implemented in LAMMPS.</dd>
|
|
<dt><em>Cannot use PPPM with 2d simulation</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Cannot use PPPMDisp with 2d simulation</em></dt>
|
|
<dd>The kspace style pppm/disp cannot be used in 2d simulations. You can
|
|
use 2d pppm/disp in a 3d simulation; see the kspace_modify command.</dd>
|
|
<dt><em>Cannot use PRD with a changing box</em></dt>
|
|
<dd>The current box dimensions are not copied between replicas</dd>
|
|
<dt><em>Cannot use PRD with a time-dependent fix defined</em></dt>
|
|
<dd>PRD alters the timestep in ways that will mess up these fixes.</dd>
|
|
<dt><em>Cannot use PRD with a time-dependent region defined</em></dt>
|
|
<dd>PRD alters the timestep in ways that will mess up these regions.</dd>
|
|
<dt><em>Cannot use PRD with atom_modify sort enabled</em></dt>
|
|
<dd>This is a current restriction of PRD. You must turn off sorting,
|
|
which is enabled by default, via the atom_modify command.</dd>
|
|
<dt><em>Cannot use PRD with multi-processor replicas unless atom map exists</em></dt>
|
|
<dd>Use the atom_modify command to create an atom map.</dd>
|
|
<dt><em>Cannot use TAD unless atom map exists for NEB</em></dt>
|
|
<dd>See atom_modify map command to set this.</dd>
|
|
<dt><em>Cannot use TAD with a single replica for NEB</em></dt>
|
|
<dd>NEB requires multiple replicas.</dd>
|
|
<dt><em>Cannot use TAD with atom_modify sort enabled for NEB</em></dt>
|
|
<dd>This is a current restriction of NEB.</dd>
|
|
<dt><em>Cannot use a damped dynamics min style with fix box/relax</em></dt>
|
|
<dd>This is a current restriction in LAMMPS. Use another minimizer
|
|
style.</dd>
|
|
<dt><em>Cannot use a damped dynamics min style with per-atom DOF</em></dt>
|
|
<dd>This is a current restriction in LAMMPS. Use another minimizer
|
|
style.</dd>
|
|
<dt><em>Cannot use append/atoms in periodic dimension</em></dt>
|
|
<dd>The boundary style of the face where atoms are added can not be of
|
|
type p (periodic).</dd>
|
|
<dt><em>Cannot use atomfile-style variable unless atom map exists</em></dt>
|
|
<dd>Self-explanatory. See the atom_modify command to create a map.</dd>
|
|
<dt><em>Cannot use both com and bias with compute temp/chunk</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use chosen neighbor list style with buck/kk</em></dt>
|
|
<dd>That style is not supported by Kokkos.</dd>
|
|
<dt><em>Cannot use chosen neighbor list style with coul/cut/kk</em></dt>
|
|
<dd>That style is not supported by Kokkos.</dd>
|
|
<dt><em>Cannot use chosen neighbor list style with coul/dsf/kk</em></dt>
|
|
<dd>That style is not supported by Kokkos.</dd>
|
|
<dt><em>Cannot use chosen neighbor list style with coul/wolf/kk</em></dt>
|
|
<dd>That style is not supported by Kokkos.</dd>
|
|
<dt><em>Cannot use chosen neighbor list style with lj/cut/coul/cut/kk</em></dt>
|
|
<dd>That style is not supported by Kokkos.</dd>
|
|
<dt><em>Cannot use chosen neighbor list style with lj/cut/coul/long/kk</em></dt>
|
|
<dd>That style is not supported by Kokkos.</dd>
|
|
<dt><em>Cannot use chosen neighbor list style with lj/cut/kk</em></dt>
|
|
<dd>That style is not supported by Kokkos.</dd>
|
|
<dt><em>Cannot use chosen neighbor list style with pair eam/kk</em></dt>
|
|
<dd>That style is not supported by Kokkos.</dd>
|
|
<dt><em>Cannot use compute chunk/atom bin z for 2d model</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use compute cluster/atom unless atoms have IDs</em></dt>
|
|
<dd>Atom IDs are used to identify clusters.</dd>
|
|
<dt><em>Cannot use create_atoms rotate unless single style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use create_bonds unless atoms have IDs</em></dt>
|
|
<dd>This command requires a mapping from global atom IDs to local atoms,
|
|
but the atoms that have been defined have no IDs.</dd>
|
|
<dt><em>Cannot use create_bonds with non-molecular system</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use cwiggle in variable formula between runs</em></dt>
|
|
<dd>This is a function of elapsed time.</dd>
|
|
<dt><em>Cannot use delete_atoms bond yes with atom_style template</em></dt>
|
|
<dd>This is because the bonds for that atom style are hardwired in the
|
|
molecule template.</dd>
|
|
<dt><em>Cannot use delete_atoms unless atoms have IDs</em></dt>
|
|
<dd>Your atoms do not have IDs, so the delete_atoms command cannot be
|
|
used.</dd>
|
|
<dt><em>Cannot use delete_bonds with non-molecular system</em></dt>
|
|
<dd>Your choice of atom style does not have bonds.</dd>
|
|
<dt><em>Cannot use dump_modify fileper without % in dump file name</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use dump_modify nfile without % in dump file name</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use dynamic group with fix adapt atom</em></dt>
|
|
<dd>This is not yet supported.</dd>
|
|
<dt><em>Cannot use fix TMD unless atom map exists</em></dt>
|
|
<dd>Using this fix requires the ability to lookup an atom index, which is
|
|
provided by an atom map. An atom map does not exist (by default) for
|
|
non-molecular problems. Using the atom_modify map command will force
|
|
an atom map to be created.</dd>
|
|
<dt><em>Cannot use fix ave/spatial z for 2 dimensional model</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use fix bond/break with non-molecular systems</em></dt>
|
|
<dd>Only systems with bonds that can be changed can be used. Atom_style
|
|
template does not qualify.</dd>
|
|
<dt><em>Cannot use fix bond/create with non-molecular systems</em></dt>
|
|
<dd>Only systems with bonds that can be changed can be used. Atom_style
|
|
template does not qualify.</dd>
|
|
<dt><em>Cannot use fix bond/swap with non-molecular systems</em></dt>
|
|
<dd>Only systems with bonds that can be changed can be used. Atom_style
|
|
template does not qualify.</dd>
|
|
<dt><em>Cannot use fix box/relax on a 2nd non-periodic dimension</em></dt>
|
|
<dd>When specifying an off-diagonal pressure component, the 2nd of the two
|
|
dimensions must be periodic. E.g. if the xy component is specified,
|
|
then the y dimension must be periodic.</dd>
|
|
<dt><em>Cannot use fix box/relax on a non-periodic dimension</em></dt>
|
|
<dd>When specifying a diagonal pressure component, the dimension must be
|
|
periodic.</dd>
|
|
<dt><em>Cannot use fix box/relax with both relaxation and scaling on a tilt factor</em></dt>
|
|
<dd>When specifying scaling on a tilt factor component, that component can not
|
|
also be controlled by the barostat. E.g. if scalexy yes is specified and
|
|
also keyword tri or xy, this is wrong.</dd>
|
|
<dt><em>Cannot use fix box/relax with tilt factor scaling on a 2nd non-periodic dimension</em></dt>
|
|
<dd>When specifying scaling on a tilt factor component, the 2nd of the two
|
|
dimensions must be periodic. E.g. if the xy component is specified,
|
|
then the y dimension must be periodic.</dd>
|
|
<dt><em>Cannot use fix deform on a shrink-wrapped boundary</em></dt>
|
|
<dd>The x, y, z options cannot be applied to shrink-wrapped
|
|
dimensions.</dd>
|
|
<dt><em>Cannot use fix deform tilt on a shrink-wrapped 2nd dim</em></dt>
|
|
<dd>This is because the shrink-wrapping will change the value
|
|
of the strain implied by the tilt factor.</dd>
|
|
<dt><em>Cannot use fix deform trate on a box with zero tilt</em></dt>
|
|
<dd>The trate style alters the current strain.</dd>
|
|
<dt><em>Cannot use fix deposit rigid and not molecule</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use fix deposit rigid and shake</em></dt>
|
|
<dd>These two attributes are conflicting.</dd>
|
|
<dt><em>Cannot use fix deposit shake and not molecule</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use fix enforce2d with 3d simulation</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use fix gcmc in a 2d simulation</em></dt>
|
|
<dd>Fix gcmc is set up to run in 3d only. No 2d simulations with fix gcmc
|
|
are allowed.</dd>
|
|
<dt><em>Cannot use fix gcmc shake and not molecule</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use fix msst without per-type mass defined</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use fix npt and fix deform on same component of stress tensor</em></dt>
|
|
<dd>This would be changing the same box dimension twice.</dd>
|
|
<dt><em>Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension</em></dt>
|
|
<dd>When specifying an off-diagonal pressure component, the 2nd of the two
|
|
dimensions must be periodic. E.g. if the xy component is specified,
|
|
then the y dimension must be periodic.</dd>
|
|
<dt><em>Cannot use fix nvt/npt/nph on a non-periodic dimension</em></dt>
|
|
<dd>When specifying a diagonal pressure component, the dimension must be
|
|
periodic.</dd>
|
|
<dt><em>Cannot use fix nvt/npt/nph with both xy dynamics and xy scaling</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use fix nvt/npt/nph with both xz dynamics and xz scaling</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use fix nvt/npt/nph with both yz dynamics and yz scaling</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use fix nvt/npt/nph with xy scaling when y is non-periodic dimension</em></dt>
|
|
<dd>The 2nd dimension in the barostatted tilt factor must be periodic.</dd>
|
|
<dt><em>Cannot use fix nvt/npt/nph with xz scaling when z is non-periodic dimension</em></dt>
|
|
<dd>The 2nd dimension in the barostatted tilt factor must be periodic.</dd>
|
|
<dt><em>Cannot use fix nvt/npt/nph with yz scaling when z is non-periodic dimension</em></dt>
|
|
<dd>The 2nd dimension in the barostatted tilt factor must be periodic.</dd>
|
|
<dt><em>Cannot use fix pour rigid and not molecule</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use fix pour rigid and shake</em></dt>
|
|
<dd>These two attributes are conflicting.</dd>
|
|
<dt><em>Cannot use fix pour shake and not molecule</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use fix pour with triclinic box</em></dt>
|
|
<dd>This option is not yet supported.</dd>
|
|
<dt><em>Cannot use fix press/berendsen and fix deform on same component of stress tensor</em></dt>
|
|
<dd>These commands both change the box size/shape, so you cannot use both
|
|
together.</dd>
|
|
<dt><em>Cannot use fix press/berendsen on a non-periodic dimension</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use fix press/berendsen with triclinic box</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use fix reax/bonds without pair_style reax</em></dt>
|
|
<dd>Self-explantory.</dd>
|
|
<dt><em>Cannot use fix rigid npt/nph and fix deform on same component of stress tensor</em></dt>
|
|
<dd>This would be changing the same box dimension twice.</dd>
|
|
<dt><em>Cannot use fix rigid npt/nph on a non-periodic dimension</em></dt>
|
|
<dd>When specifying a diagonal pressure component, the dimension must be
|
|
periodic.</dd>
|
|
<dt><em>Cannot use fix rigid/small npt/nph on a non-periodic dimension</em></dt>
|
|
<dd>When specifying a diagonal pressure component, the dimension must be
|
|
periodic.</dd>
|
|
<dt><em>Cannot use fix shake with non-molecular system</em></dt>
|
|
<dd>Your choice of atom style does not have bonds.</dd>
|
|
<dt><em>Cannot use fix ttm with 2d simulation</em></dt>
|
|
<dd>This is a current restriction of this fix due to the grid it creates.</dd>
|
|
<dt><em>Cannot use fix ttm with triclinic box</em></dt>
|
|
<dd>This is a current restriction of this fix due to the grid it creates.</dd>
|
|
<dt><em>Cannot use fix tune/kspace without a kspace style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use fix tune/kspace without a pair style</em></dt>
|
|
<dd>This fix (tune/kspace) can only be used when a pair style has been specified.</dd>
|
|
<dt><em>Cannot use fix wall in periodic dimension</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use fix wall zlo/zhi for a 2d simulation</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use fix wall/reflect in periodic dimension</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use fix wall/reflect zlo/zhi for a 2d simulation</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use fix wall/srd in periodic dimension</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use fix wall/srd more than once</em></dt>
|
|
<dd>Nor is their a need to since multiple walls can be specified
|
|
in one command.</dd>
|
|
<dt><em>Cannot use fix wall/srd without fix srd</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use fix wall/srd zlo/zhi for a 2d simulation</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use fix_deposit unless atoms have IDs</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use fix_pour unless atoms have IDs</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use include command within an if command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use lines with fix srd unless overlap is set</em></dt>
|
|
<dd>This is because line segements are connected to each other.</dd>
|
|
<dt><em>Cannot use multiple fix wall commands with pair brownian</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use multiple fix wall commands with pair lubricate</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use multiple fix wall commands with pair lubricate/poly</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use multiple fix wall commands with pair lubricateU</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use neigh_modify exclude with GPU neighbor builds</em></dt>
|
|
<dd>This is a current limitation of the GPU implementation
|
|
in LAMMPS.</dd>
|
|
<dt><em>Cannot use neighbor bins - box size << cutoff</em></dt>
|
|
<dd>Too many neighbor bins will be created. This typically happens when
|
|
the simulation box is very small in some dimension, compared to the
|
|
neighbor cutoff. Use the “nsq” style instead of “bin” style.</dd>
|
|
<dt><em>Cannot use newton pair with beck/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with born/coul/long/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with born/coul/wolf/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with born/gpu pair style</em></dt>
|
|
<dd>Self-explantory.</dd>
|
|
<dt><em>Cannot use newton pair with buck/coul/cut/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with buck/coul/long/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with buck/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with colloid/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with coul/cut/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with coul/debye/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with coul/dsf/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with coul/long/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with dipole/cut/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with dpd/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with dpd/tstat/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with eam/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with gauss/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with gayberne/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with lj/charmm/coul/long/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with lj/class2/coul/long/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with lj/class2/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with lj/cut/coul/cut/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with lj/cut/coul/debye/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with lj/cut/coul/dsf/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with lj/cut/coul/long/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with lj/cut/coul/msm/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with lj/cut/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with lj/expand/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with lj/gromacs/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with lj96/cut/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with mie/cut/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with morse/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with resquared/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with soft/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with table/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with yukawa/colloid/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use newton pair with yukawa/gpu pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use non-zero forces in an energy minimization</em></dt>
|
|
<dd>Fix setforce cannot be used in this manner. Use fix addforce
|
|
instead.</dd>
|
|
<dt><em>Cannot use non-zero z offset in read_data for 2d simulation</em></dt>
|
|
<dd>The offset option is not yet supported.</dd>
|
|
<dt><em>Cannot use nonperiodic boundares with fix ttm</em></dt>
|
|
<dd>This fix requires a fully periodic simulation box.</dd>
|
|
<dt><em>Cannot use nonperiodic boundaries with Ewald</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Cannot use nonperiodic boundaries with EwaldDisp</em></dt>
|
|
<dd>For kspace style ewald/disp, all 3 dimensions must have periodic
|
|
boundaries unless you use the kspace_modify command to define a 2d
|
|
slab with a non-periodic z dimension.</dd>
|
|
<dt><em>Cannot use nonperiodic boundaries with PPPM</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Cannot use nonperiodic boundaries with PPPMDisp</em></dt>
|
|
<dd>For kspace style pppm/disp, all 3 dimensions must have periodic
|
|
boundaries unless you use the kspace_modify command to define a 2d
|
|
slab with a non-periodic z dimension.</dd>
|
|
<dt><em>Cannot use order greater than 8 with pppm/gpu.</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use package gpu neigh yes with triclinic box</em></dt>
|
|
<dd>This is a current restriction in LAMMPS.</dd>
|
|
<dt><em>Cannot use pair hybrid with GPU neighbor list builds</em></dt>
|
|
<dd>Neighbor list builds must be done on the CPU for this pair style.</dd>
|
|
<dt><em>Cannot use pair tail corrections with 2d simulations</em></dt>
|
|
<dd>The correction factors are only currently defined for 3d systems.</dd>
|
|
<dt><em>Cannot use processors part command without using partitions</em></dt>
|
|
<dd>See the command-line -partition switch.</dd>
|
|
<dt><em>Cannot use ramp in variable formula between runs</em></dt>
|
|
<dd>This is because the ramp() function is time dependent.</dd>
|
|
<dt><em>Cannot use region INF or EDGE when box does not exist</em></dt>
|
|
<dd>Regions that extend to the box boundaries can only be used after the
|
|
create_box command has been used.</dd>
|
|
<dt><em>Cannot use set atom with no atom IDs defined</em></dt>
|
|
<dd>Atom IDs are not defined, so they cannot be used to identify an atom.</dd>
|
|
<dt><em>Cannot use set mol with no molecule IDs defined</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use swiggle in variable formula between runs</em></dt>
|
|
<dd>This is a function of elapsed time.</dd>
|
|
<dt><em>Cannot use tris with fix srd unless overlap is set</em></dt>
|
|
<dd>This is because triangles are connected to each other.</dd>
|
|
<dt><em>Cannot use variable energy with constant efield in fix efield</em></dt>
|
|
<dd>LAMMPS computes the energy itself when the E-field is constant.</dd>
|
|
<dt><em>Cannot use variable energy with constant force in fix addforce</em></dt>
|
|
<dd>This is because for constant force, LAMMPS can compute the change
|
|
in energy directly.</dd>
|
|
<dt><em>Cannot use variable every setting for dump dcd</em></dt>
|
|
<dd>The format of DCD dump files requires snapshots be output
|
|
at a constant frequency.</dd>
|
|
<dt><em>Cannot use variable every setting for dump xtc</em></dt>
|
|
<dd>The format of this file requires snapshots at regular intervals.</dd>
|
|
<dt><em>Cannot use vdisplace in variable formula between runs</em></dt>
|
|
<dd>This is a function of elapsed time.</dd>
|
|
<dt><em>Cannot use velocity bias command without temp keyword</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use velocity create loop all unless atoms have IDs</em></dt>
|
|
<dd>Atoms in the simulation to do not have IDs, so this style
|
|
of velocity creation cannot be performed.</dd>
|
|
<dt><em>Cannot use wall in periodic dimension</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use write_restart fileper without % in restart file name</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot use write_restart nfile without % in restart file name</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot wiggle and shear fix wall/gran</em></dt>
|
|
<dd>Cannot specify both options at the same time.</dd>
|
|
<dt><em>Cannot write to restart file - MPI error: %s</em></dt>
|
|
<dd>This error was generated by MPI when reading/writing an MPI-IO restart
|
|
file.</dd>
|
|
<dt><em>Cannot yet use KSpace solver with grid with comm style tiled</em></dt>
|
|
<dd>This is current restriction in LAMMPS.</dd>
|
|
<dt><em>Cannot yet use comm_style tiled with multi-mode comm</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot yet use comm_style tiled with triclinic box</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot yet use fix bond/break with this improper style</em></dt>
|
|
<dd>This is a current restriction in LAMMPS.</dd>
|
|
<dt><em>Cannot yet use fix bond/create with this improper style</em></dt>
|
|
<dd>This is a current restriction in LAMMPS.</dd>
|
|
<dt><em>Cannot zero Langevin force of 0 atoms</em></dt>
|
|
<dd>The group has zero atoms, so you cannot request its force
|
|
be zeroed.</dd>
|
|
<dt><em>Cannot zero gld force for zero atoms</em></dt>
|
|
<dd>There are no atoms currently in the group.</dd>
|
|
<dt><em>Cannot zero momentum of no atoms</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Change_box command before simulation box is defined</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Change_box volume used incorrectly</em></dt>
|
|
<dd>The “dim volume” option must be used immediately following one or two
|
|
settings for “dim1 ...” (and optionally “dim2 ...”) and must be for a
|
|
different dimension, i.e. dim != dim1 and dim != dim2.</dd>
|
|
<dt><em>Chunk/atom compute does not exist for compute angmom/chunk</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Chunk/atom compute does not exist for compute com/chunk</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Chunk/atom compute does not exist for compute gyration/chunk</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Chunk/atom compute does not exist for compute inertia/chunk</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Chunk/atom compute does not exist for compute msd/chunk</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Chunk/atom compute does not exist for compute omega/chunk</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Chunk/atom compute does not exist for compute property/chunk</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Chunk/atom compute does not exist for compute temp/chunk</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Chunk/atom compute does not exist for compute torque/chunk</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Chunk/atom compute does not exist for compute vcm/chunk</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Chunk/atom compute does not exist for fix ave/chunk</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Comm tiled invalid index in box drop brick</em></dt>
|
|
<dd>Internal error check in comm_style tiled which should not occur.
|
|
Contact the developers.</dd>
|
|
<dt><em>Comm tiled mis-match in box drop brick</em></dt>
|
|
<dd>Internal error check in comm_style tiled which should not occur.
|
|
Contact the developers.</dd>
|
|
<dt><em>Comm_modify group != atom_modify first group</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Communication cutoff for comm_style tiled cannot exceed periodic box length</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Communication cutoff too small for SNAP micro load balancing</em></dt>
|
|
<dd>This can happen if you change the neighbor skin after your pair_style
|
|
command or if your box dimensions grow during a run. You can set the
|
|
cutoff explicitly via the comm_modify cutoff command.</dd>
|
|
<dt><em>Compute %s does not allow use of dynamic group</em></dt>
|
|
<dd>Dynamic groups have not yet been enabled for this compute.</dd>
|
|
<dt><em>Compute ID for compute chunk/atom does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute ID for compute reduce does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute ID for compute slice does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute ID for fix ave/atom does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute ID for fix ave/chunk does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute ID for fix ave/correlate does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute ID for fix ave/histo does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute ID for fix ave/spatial does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute ID for fix ave/time does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute ID for fix store/state does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute ID for fix vector does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute ID must be alphanumeric or underscore characters</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute angle/local used when angles are not allowed</em></dt>
|
|
<dd>The atom style does not support angles.</dd>
|
|
<dt><em>Compute angmom/chunk does not use chunk/atom compute</em></dt>
|
|
<dd>The style of the specified compute is not chunk/atom.</dd>
|
|
<dt><em>Compute body/local requires atom style body</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute bond/local used when bonds are not allowed</em></dt>
|
|
<dd>The atom style does not support bonds.</dd>
|
|
<dt><em>Compute centro/atom requires a pair style be defined</em></dt>
|
|
<dd>This is because the computation of the centro-symmetry values
|
|
uses a pairwise neighbor list.</dd>
|
|
<dt><em>Compute chunk/atom compute array is accessed out-of-range</em></dt>
|
|
<dd>The index for the array is out of bounds.</dd>
|
|
<dt><em>Compute chunk/atom compute does not calculate a per-atom array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute chunk/atom compute does not calculate a per-atom vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute chunk/atom compute does not calculate per-atom values</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute chunk/atom fix array is accessed out-of-range</em></dt>
|
|
<dd>the index for the array is out of bounds.</dd>
|
|
<dt><em>Compute chunk/atom fix does not calculate a per-atom array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute chunk/atom fix does not calculate a per-atom vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute chunk/atom fix does not calculate per-atom values</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute chunk/atom for triclinic boxes requires units reduced</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute chunk/atom ids once but nchunk is not once</em></dt>
|
|
<dd>You cannot assign chunks IDs to atom permanently if the number of
|
|
chunks may change.</dd>
|
|
<dt><em>Compute chunk/atom molecule for non-molecular system</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute chunk/atom stores no IDs for compute property/chunk</em></dt>
|
|
<dd>It will only store IDs if its compress option is enabled.</dd>
|
|
<dt><em>Compute chunk/atom stores no coord1 for compute property/chunk</em></dt>
|
|
<dd>Only certain binning options for comptue chunk/atom store coordinates.</dd>
|
|
<dt><em>Compute chunk/atom stores no coord2 for compute property/chunk</em></dt>
|
|
<dd>Only certain binning options for comptue chunk/atom store coordinates.</dd>
|
|
<dt><em>Compute chunk/atom stores no coord3 for compute property/chunk</em></dt>
|
|
<dd>Only certain binning options for comptue chunk/atom store coordinates.</dd>
|
|
<dt><em>Compute chunk/atom variable is not atom-style variable</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute chunk/atom without bins cannot use discard mixed</em></dt>
|
|
<dd>That discard option only applies to the binning styles.</dd>
|
|
<dt><em>Compute cluster/atom cutoff is longer than pairwise cutoff</em></dt>
|
|
<dd>Cannot identify clusters beyond cutoff.</dd>
|
|
<dt><em>Compute cluster/atom requires a pair style be defined</em></dt>
|
|
<dd>This is so that the pair style defines a cutoff distance which
|
|
is used to find clusters.</dd>
|
|
<dt><em>Compute cna/atom cutoff is longer than pairwise cutoff</em></dt>
|
|
<dd>Self-explantory.</dd>
|
|
<dt><em>Compute cna/atom requires a pair style be defined</em></dt>
|
|
<dd>Self-explantory.</dd>
|
|
<dt><em>Compute com/chunk does not use chunk/atom compute</em></dt>
|
|
<dd>The style of the specified compute is not chunk/atom.</dd>
|
|
<dt><em>Compute contact/atom requires a pair style be defined</em></dt>
|
|
<dd>Self-explantory.</dd>
|
|
<dt><em>Compute contact/atom requires atom style sphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute coord/atom cutoff is longer than pairwise cutoff</em></dt>
|
|
<dd>Cannot compute coordination at distances longer than the pair cutoff,
|
|
since those atoms are not in the neighbor list.</dd>
|
|
<dt><em>Compute coord/atom requires a pair style be defined</em></dt>
|
|
<dd>Self-explantory.</dd>
|
|
<dt><em>Compute damage/atom requires peridynamic potential</em></dt>
|
|
<dd>Damage is a Peridynamic-specific metric. It requires you
|
|
to be running a Peridynamics simulation.</dd>
|
|
<dt><em>Compute dihedral/local used when dihedrals are not allowed</em></dt>
|
|
<dd>The atom style does not support dihedrals.</dd>
|
|
<dt><em>Compute dilatation/atom cannot be used with this pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute dilatation/atom requires Peridynamic pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute does not allow an extra compute or fix to be reset</em></dt>
|
|
<dd>This is an internal LAMMPS error. Please report it to the
|
|
developers.</dd>
|
|
<dt><em>Compute erotate/asphere requires atom style ellipsoid or line or tri</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute erotate/asphere requires extended particles</em></dt>
|
|
<dd>This compute cannot be used with point paritlces.</dd>
|
|
<dt><em>Compute erotate/rigid with non-rigid fix-ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute erotate/sphere requires atom style sphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute erotate/sphere/atom requires atom style sphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute event/displace has invalid fix event assigned</em></dt>
|
|
<dd>This is an internal LAMMPS error. Please report it to the
|
|
developers.</dd>
|
|
<dt><em>Compute group/group group ID does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute gyration/chunk does not use chunk/atom compute</em></dt>
|
|
<dd>The style of the specified compute is not chunk/atom.</dd>
|
|
<dt><em>Compute heat/flux compute ID does not compute ke/atom</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute heat/flux compute ID does not compute pe/atom</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute heat/flux compute ID does not compute stress/atom</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute improper/local used when impropers are not allowed</em></dt>
|
|
<dd>The atom style does not support impropers.</dd>
|
|
<dt><em>Compute inertia/chunk does not use chunk/atom compute</em></dt>
|
|
<dd>The style of the specified compute is not chunk/atom.</dd>
|
|
<dt><em>Compute ke/rigid with non-rigid fix-ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute msd/chunk does not use chunk/atom compute</em></dt>
|
|
<dd>The style of the specified compute is not chunk/atom.</dd>
|
|
<dt><em>Compute msd/chunk nchunk is not static</em></dt>
|
|
<dd>This is required because the MSD cannot be computed consistently if
|
|
the number of chunks is changing. Compute chunk/atom allows setting
|
|
nchunk to be static.</dd>
|
|
<dt><em>Compute nve/asphere requires atom style ellipsoid</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute nvt/nph/npt asphere requires atom style ellipsoid</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute omega/chunk does not use chunk/atom compute</em></dt>
|
|
<dd>The style of the specified compute is not chunk/atom.</dd>
|
|
<dt><em>Compute pair must use group all</em></dt>
|
|
<dd>Pair styles accumlate energy on all atoms.</dd>
|
|
<dt><em>Compute pe must use group all</em></dt>
|
|
<dd>Energies computed by potentials (pair, bond, etc) are computed on all
|
|
atoms.</dd>
|
|
<dt><em>Compute plasticity/atom cannot be used with this pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute plasticity/atom requires Peridynamic pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute pressure must use group all</em></dt>
|
|
<dd>Virial contributions computed by potentials (pair, bond, etc) are
|
|
computed on all atoms.</dd>
|
|
<dt><em>Compute pressure requires temperature ID to include kinetic energy</em></dt>
|
|
<dd>The keflag cannot be used unless a temperature compute is provided.</dd>
|
|
<dt><em>Compute pressure temperature ID does not compute temperature</em></dt>
|
|
<dd>The compute ID assigned to a pressure computation must compute
|
|
temperature.</dd>
|
|
<dt><em>Compute property/atom floating point vector does not exist</em></dt>
|
|
<dd>The command is accessing a vector added by the fix property/atom
|
|
command, that does not exist.</dd>
|
|
<dt><em>Compute property/atom for atom property that isn’t allocated</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute property/atom integer vector does not exist</em></dt>
|
|
<dd>The command is accessing a vector added by the fix property/atom
|
|
command, that does not exist.</dd>
|
|
<dt><em>Compute property/chunk does not use chunk/atom compute</em></dt>
|
|
<dd>The style of the specified compute is not chunk/atom.</dd>
|
|
<dt><em>Compute property/local cannot use these inputs together</em></dt>
|
|
<dd>Only inputs that generate the same number of datums can be used
|
|
togther. E.g. bond and angle quantities cannot be mixed.</dd>
|
|
<dt><em>Compute property/local does not (yet) work with atom_style template</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute property/local for property that isn’t allocated</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute rdf requires a pair style be defined</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute reduce compute array is accessed out-of-range</em></dt>
|
|
<dd>An index for the array is out of bounds.</dd>
|
|
<dt><em>Compute reduce compute calculates global values</em></dt>
|
|
<dd>A compute that calculates peratom or local values is required.</dd>
|
|
<dt><em>Compute reduce compute does not calculate a local array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute reduce compute does not calculate a local vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute reduce compute does not calculate a per-atom array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute reduce compute does not calculate a per-atom vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute reduce fix array is accessed out-of-range</em></dt>
|
|
<dd>An index for the array is out of bounds.</dd>
|
|
<dt><em>Compute reduce fix calculates global values</em></dt>
|
|
<dd>A fix that calculates peratom or local values is required.</dd>
|
|
<dt><em>Compute reduce fix does not calculate a local array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute reduce fix does not calculate a local vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute reduce fix does not calculate a per-atom array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute reduce fix does not calculate a per-atom vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute reduce replace requires min or max mode</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute reduce variable is not atom-style variable</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute slice compute array is accessed out-of-range</em></dt>
|
|
<dd>An index for the array is out of bounds.</dd>
|
|
<dt><em>Compute slice compute does not calculate a global array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute slice compute does not calculate a global vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute slice compute does not calculate global vector or array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute slice compute vector is accessed out-of-range</em></dt>
|
|
<dd>The index for the vector is out of bounds.</dd>
|
|
<dt><em>Compute slice fix array is accessed out-of-range</em></dt>
|
|
<dd>An index for the array is out of bounds.</dd>
|
|
<dt><em>Compute slice fix does not calculate a global array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute slice fix does not calculate a global vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute slice fix does not calculate global vector or array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute slice fix vector is accessed out-of-range</em></dt>
|
|
<dd>The index for the vector is out of bounds.</dd>
|
|
<dt><em>Compute sna/atom cutoff is longer than pairwise cutoff</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute sna/atom requires a pair style be defined</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute snad/atom cutoff is longer than pairwise cutoff</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute snad/atom requires a pair style be defined</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute snav/atom cutoff is longer than pairwise cutoff</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute snav/atom requires a pair style be defined</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute stress/atom temperature ID does not compute temperature</em></dt>
|
|
<dd>The specified compute must compute temperature.</dd>
|
|
<dt><em>Compute temp/asphere requires atom style ellipsoid</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute temp/asphere requires extended particles</em></dt>
|
|
<dd>This compute cannot be used with point paritlces.</dd>
|
|
<dt><em>Compute temp/chunk does not use chunk/atom compute</em></dt>
|
|
<dd>The style of the specified compute is not chunk/atom.</dd>
|
|
<dt><em>Compute temp/cs requires ghost atoms store velocity</em></dt>
|
|
<dd>Use the comm_modify vel yes command to enable this.</dd>
|
|
<dt><em>Compute temp/cs used when bonds are not allowed</em></dt>
|
|
<dd>This compute only works on pairs of bonded particles.</dd>
|
|
<dt><em>Compute temp/partial cannot use vz for 2d systemx</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute temp/profile cannot bin z for 2d systems</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute temp/profile cannot use vz for 2d systemx</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute temp/sphere requires atom style sphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute ti kspace style does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute ti pair style does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute ti tail when pair style does not compute tail corrections</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute torque/chunk does not use chunk/atom compute</em></dt>
|
|
<dd>The style of the specified compute is not chunk/atom.</dd>
|
|
<dt><em>Compute used in dump between runs is not current</em></dt>
|
|
<dd>The compute was not invoked on the current timestep, therefore it
|
|
cannot be used in a dump between runs.</dd>
|
|
<dt><em>Compute used in variable between runs is not current</em></dt>
|
|
<dd>Computes cannot be invoked by a variable in between runs. Thus they
|
|
must have been evaluated on the last timestep of the previous run in
|
|
order for their value(s) to be accessed. See the doc page for the
|
|
variable command for more info.</dd>
|
|
<dt><em>Compute used in variable thermo keyword between runs is not current</em></dt>
|
|
<dd>Some thermo keywords rely on a compute to calculate their value(s).
|
|
Computes cannot be invoked by a variable in between runs. Thus they
|
|
must have been evaluated on the last timestep of the previous run in
|
|
order for their value(s) to be accessed. See the doc page for the
|
|
variable command for more info.</dd>
|
|
<dt><em>Compute vcm/chunk does not use chunk/atom compute</em></dt>
|
|
<dd>The style of the specified compute is not chunk/atom.</dd>
|
|
<dt><em>Computed temperature for fix temp/berendsen cannot be 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Computed temperature for fix temp/rescale cannot be 0.0</em></dt>
|
|
<dd>Cannot rescale the temperature to a new value if the current
|
|
temperature is 0.0.</dd>
|
|
<dt><em>Core/shell partner atom not found</em></dt>
|
|
<dd>Could not find one of the atoms in the bond pair.</dd>
|
|
<dt><em>Core/shell partners were not all found</em></dt>
|
|
<dd>Could not find or more atoms in the bond pairs.</dd>
|
|
<dt><em>Could not adjust g_ewald_6</em></dt>
|
|
<dd>The Newton-Raphson solver failed to converge to a good value for
|
|
g_ewald. This error should not occur for typical problems. Please
|
|
send an email to the developers.</dd>
|
|
<dt><em>Could not compute g_ewald</em></dt>
|
|
<dd>The Newton-Raphson solver failed to converge to a good value for
|
|
g_ewald. This error should not occur for typical problems. Please
|
|
send an email to the developers.</dd>
|
|
<dt><em>Could not compute grid size</em></dt>
|
|
<dd>The code is unable to compute a grid size consistent with the desired
|
|
accuracy. This error should not occur for typical problems. Please
|
|
send an email to the developers.</dd>
|
|
<dt><em>Could not compute grid size for Coulomb interaction</em></dt>
|
|
<dd>The code is unable to compute a grid size consistent with the desired
|
|
accuracy. This error should not occur for typical problems. Please
|
|
send an email to the developers.</dd>
|
|
<dt><em>Could not compute grid size for Dispersion</em></dt>
|
|
<dd>The code is unable to compute a grid size consistent with the desired
|
|
accuracy. This error should not occur for typical problems. Please
|
|
send an email to the developers.</dd>
|
|
<dt><em>Could not create 3d FFT plan</em></dt>
|
|
<dd>The FFT setup for the PPPM solver failed, typically due
|
|
to lack of memory. This is an unusual error. Check the
|
|
size of the FFT grid you are requesting.</dd>
|
|
<dt><em>Could not create 3d grid of processors</em></dt>
|
|
<dd>The specified constraints did not allow a Px by Py by Pz grid to be
|
|
created where Px * Py * Pz = P = total number of processors.</dd>
|
|
<dt><em>Could not create 3d remap plan</em></dt>
|
|
<dd>The FFT setup in pppm failed.</dd>
|
|
<dt><em>Could not create Python function arguments</em></dt>
|
|
<dd>This is an internal Python error, possibly because the number
|
|
of inputs to the function is too large.</dd>
|
|
<dt><em>Could not create numa grid of processors</em></dt>
|
|
<dd>The specified constraints did not allow this style of grid to be
|
|
created. Usually this is because the total processor count is not a
|
|
multiple of the cores/node or the user specified processor count is >
|
|
1 in one of the dimensions.</dd>
|
|
<dt><em>Could not create twolevel 3d grid of processors</em></dt>
|
|
<dd>The specified constraints did not allow this style of grid to be
|
|
created.</dd>
|
|
<dt><em>Could not evaluate Python function input variable</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find Python function</em></dt>
|
|
<dd>The provided Python code was run successfully, but it not
|
|
define a callable function with the required name.</dd>
|
|
<dt><em>Could not find atom_modify first group ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find change_box group ID</em></dt>
|
|
<dd>Group ID used in the change_box command does not exist.</dd>
|
|
<dt><em>Could not find compute ID for PRD</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find compute ID for TAD</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find compute ID for temperature bias</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find compute ID to delete</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find compute displace/atom fix ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find compute event/displace fix ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find compute group ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find compute heat/flux compute ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find compute msd fix ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find compute pressure temperature ID</em></dt>
|
|
<dd>The compute ID for calculating temperature does not exist.</dd>
|
|
<dt><em>Could not find compute stress/atom temperature ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find compute vacf fix ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find compute/voronoi surface group ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find compute_modify ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find custom per-atom property ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find delete_atoms group ID</em></dt>
|
|
<dd>Group ID used in the delete_atoms command does not exist.</dd>
|
|
<dt><em>Could not find delete_atoms region ID</em></dt>
|
|
<dd>Region ID used in the delete_atoms command does not exist.</dd>
|
|
<dt><em>Could not find displace_atoms group ID</em></dt>
|
|
<dd>Group ID used in the displace_atoms command does not exist.</dd>
|
|
<dt><em>Could not find dump custom compute ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find dump custom fix ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find dump custom variable name</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find dump group ID</em></dt>
|
|
<dd>A group ID used in the dump command does not exist.</dd>
|
|
<dt><em>Could not find dump local compute ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find dump local fix ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find dump modify compute ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find dump modify custom atom floating point property ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find dump modify custom atom integer property ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find dump modify fix ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find dump modify variable name</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find fix ID to delete</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find fix adapt storage fix ID</em></dt>
|
|
<dd>This should not happen unless you explicitly deleted
|
|
a secondary fix that fix adapt created internally.</dd>
|
|
<dt><em>Could not find fix gcmc exclusion group ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find fix gcmc rotation group ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find fix group ID</em></dt>
|
|
<dd>A group ID used in the fix command does not exist.</dd>
|
|
<dt><em>Could not find fix msst compute ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find fix poems group ID</em></dt>
|
|
<dd>A group ID used in the fix poems command does not exist.</dd>
|
|
<dt><em>Could not find fix recenter group ID</em></dt>
|
|
<dd>A group ID used in the fix recenter command does not exist.</dd>
|
|
<dt><em>Could not find fix rigid group ID</em></dt>
|
|
<dd>A group ID used in the fix rigid command does not exist.</dd>
|
|
<dt><em>Could not find fix srd group ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find fix_modify ID</em></dt>
|
|
<dd>A fix ID used in the fix_modify command does not exist.</dd>
|
|
<dt><em>Could not find fix_modify pressure ID</em></dt>
|
|
<dd>The compute ID for computing pressure does not exist.</dd>
|
|
<dt><em>Could not find fix_modify temperature ID</em></dt>
|
|
<dd>The compute ID for computing temperature does not exist.</dd>
|
|
<dt><em>Could not find group clear group ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find group delete group ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find set group ID</em></dt>
|
|
<dd>Group ID specified in set command does not exist.</dd>
|
|
<dt><em>Could not find thermo compute ID</em></dt>
|
|
<dd>Compute ID specified in thermo_style command does not exist.</dd>
|
|
<dt><em>Could not find thermo custom compute ID</em></dt>
|
|
<dd>The compute ID needed by thermo style custom to compute a requested
|
|
quantity does not exist.</dd>
|
|
<dt><em>Could not find thermo custom fix ID</em></dt>
|
|
<dd>The fix ID needed by thermo style custom to compute a requested
|
|
quantity does not exist.</dd>
|
|
<dt><em>Could not find thermo custom variable name</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find thermo fix ID</em></dt>
|
|
<dd>Fix ID specified in thermo_style command does not exist.</dd>
|
|
<dt><em>Could not find thermo variable name</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not find thermo_modify pressure ID</em></dt>
|
|
<dd>The compute ID needed by thermo style custom to compute pressure does
|
|
not exist.</dd>
|
|
<dt><em>Could not find thermo_modify temperature ID</em></dt>
|
|
<dd>The compute ID needed by thermo style custom to compute temperature does
|
|
not exist.</dd>
|
|
<dt><em>Could not find undump ID</em></dt>
|
|
<dd>A dump ID used in the undump command does not exist.</dd>
|
|
<dt><em>Could not find velocity group ID</em></dt>
|
|
<dd>A group ID used in the velocity command does not exist.</dd>
|
|
<dt><em>Could not find velocity temperature ID</em></dt>
|
|
<dd>The compute ID needed by the velocity command to compute temperature
|
|
does not exist.</dd>
|
|
<dt><em>Could not find/initialize a specified accelerator device</em></dt>
|
|
<dd>Could not initialize at least one of the devices specified for the gpu
|
|
package</dd>
|
|
<dt><em>Could not grab element entry from EIM potential file</em></dt>
|
|
<dd>Self-explanatory</dd>
|
|
<dt><em>Could not grab global entry from EIM potential file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not grab pair entry from EIM potential file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Could not initialize embedded Python</em></dt>
|
|
<dd>The main module in Python was not accessible.</dd>
|
|
<dt><em>Could not open Python file</em></dt>
|
|
<dd>The specified file of Python code cannot be opened. Check that the
|
|
path and name are correct.</dd>
|
|
<dt><em>Could not process Python file</em></dt>
|
|
<dd>The Python code in the specified file was not run sucessfully by
|
|
Python, probably due to errors in the Python code.</dd>
|
|
<dt><em>Could not process Python string</em></dt>
|
|
<dd>The Python code in the here string was not run sucessfully by Python,
|
|
probably due to errors in the Python code.</dd>
|
|
<dt><em>Coulomb PPPMDisp order has been reduced below minorder</em></dt>
|
|
<dd>The default minimum order is 2. This can be reset by the
|
|
kspace_modify minorder command.</dd>
|
|
<dt><em>Coulomb cut not supported in pair_style buck/long/coul/coul</em></dt>
|
|
<dd>Must use long-range Coulombic interactions.</dd>
|
|
<dt><em>Coulomb cut not supported in pair_style lj/long/coul/long</em></dt>
|
|
<dd>Must use long-range Coulombic interactions.</dd>
|
|
<dt><em>Coulomb cut not supported in pair_style lj/long/tip4p/long</em></dt>
|
|
<dd>Must use long-range Coulombic interactions.</dd>
|
|
<dt><em>Coulomb cutoffs of pair hybrid sub-styles do not match</em></dt>
|
|
<dd>If using a Kspace solver, all Coulomb cutoffs of long pair styles must
|
|
be the same.</dd>
|
|
<dt><em>Coulombic cut not supported in pair_style lj/long/dipole/long</em></dt>
|
|
<dd>Must use long-range Coulombic interactions.</dd>
|
|
<dt><em>Cound not find dump_modify ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Create_atoms command before simulation box is defined</em></dt>
|
|
<dd>The create_atoms command cannot be used before a read_data,
|
|
read_restart, or create_box command.</dd>
|
|
<dt><em>Create_atoms molecule has atom IDs, but system does not</em></dt>
|
|
<dd>The atom_style id command can be used to force atom IDs to be stored.</dd>
|
|
<dt><em>Create_atoms molecule must have atom types</em></dt>
|
|
<dd>The defined molecule does not specify atom types.</dd>
|
|
<dt><em>Create_atoms molecule must have coordinates</em></dt>
|
|
<dd>The defined molecule does not specify coordinates.</dd>
|
|
<dt><em>Create_atoms region ID does not exist</em></dt>
|
|
<dd>A region ID used in the create_atoms command does not exist.</dd>
|
|
<dt><em>Create_bonds command before simulation box is defined</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Create_bonds command requires no kspace_style be defined</em></dt>
|
|
<dd>This is so that atom pairs that are already bonded to not appear
|
|
in the neighbor list.</dd>
|
|
<dt><em>Create_bonds command requires special_bonds 1-2 weights be 0.0</em></dt>
|
|
<dd>This is so that atom pairs that are already bonded to not appear in
|
|
the neighbor list.</dd>
|
|
<dt><em>Create_bonds max distance > neighbor cutoff</em></dt>
|
|
<dd>Can only create bonds for atom pairs that will be in neighbor list.</dd>
|
|
<dt><em>Create_bonds requires a pair style be defined</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Create_box region ID does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Create_box region does not support a bounding box</em></dt>
|
|
<dd>Not all regions represent bounded volumes. You cannot use
|
|
such a region with the create_box command.</dd>
|
|
<dt><em>Custom floating point vector for fix store/state does not exist</em></dt>
|
|
<dd>The command is accessing a vector added by the fix property/atom
|
|
command, that does not exist.</dd>
|
|
<dt><em>Custom integer vector for fix store/state does not exist</em></dt>
|
|
<dd>The command is accessing a vector added by the fix property/atom
|
|
command, that does not exist.</dd>
|
|
<dt><em>Custom per-atom property ID is not floating point</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Custom per-atom property ID is not integer</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cut-offs missing in pair_style lj/long/dipole/long</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cutoffs missing in pair_style buck/long/coul/long</em></dt>
|
|
<dd>Self-exlanatory.</dd>
|
|
<dt><em>Cutoffs missing in pair_style lj/long/coul/long</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cyclic loop in joint connections</em></dt>
|
|
<dd>Fix poems cannot (yet) work with coupled bodies whose joints connect
|
|
the bodies in a ring (or cycle).</dd>
|
|
<dt><em>Degenerate lattice primitive vectors</em></dt>
|
|
<dd>Invalid set of 3 lattice vectors for lattice command.</dd>
|
|
<dt><em>Delete region ID does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Delete_atoms command before simulation box is defined</em></dt>
|
|
<dd>The delete_atoms command cannot be used before a read_data,
|
|
read_restart, or create_box command.</dd>
|
|
<dt><em>Delete_atoms cutoff > max neighbor cutoff</em></dt>
|
|
<dd>Can only delete atoms in atom pairs that will be in neighbor list.</dd>
|
|
<dt><em>Delete_atoms requires a pair style be defined</em></dt>
|
|
<dd>This is because atom deletion within a cutoff uses a pairwise
|
|
neighbor list.</dd>
|
|
<dt><em>Delete_bonds command before simulation box is defined</em></dt>
|
|
<dd>The delete_bonds command cannot be used before a read_data,
|
|
read_restart, or create_box command.</dd>
|
|
<dt><em>Delete_bonds command with no atoms existing</em></dt>
|
|
<dd>No atoms are yet defined so the delete_bonds command cannot be used.</dd>
|
|
<dt><em>Delta_mu not allowed when not using semi-grand in fix atom/swap command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Deposition region extends outside simulation box</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Did not assign all atoms correctly</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Did not assign all restart atoms correctly</em></dt>
|
|
<dd>Atoms read in from the restart file were not assigned correctly to
|
|
processors. This is likely due to some atom coordinates being outside
|
|
a non-periodic simulation box. Normally this should not happen. You
|
|
may wish to use the “remap” option on the read_restart command to see
|
|
if this helps.</dd>
|
|
<dt><em>Did not find all elements in MEAM library file</em></dt>
|
|
<dd>The requested elements were not found in the MEAM file.</dd>
|
|
<dt><em>Did not find fix shake partner info</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Did not find keyword in table file</em></dt>
|
|
<dd>Keyword used in pair_coeff command was not found in table file.</dd>
|
|
<dt><em>Did not set pressure for fix rigid/nph</em></dt>
|
|
<dd>The press keyword must be specified.</dd>
|
|
<dt><em>Did not set temp for fix rigid/nvt/small</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Did not set temp or press for fix rigid/npt/small</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Did not set temperature for fix rigid/nvt</em></dt>
|
|
<dd>The temp keyword must be specified.</dd>
|
|
<dt><em>Did not set temperature or pressure for fix rigid/npt</em></dt>
|
|
<dd>The temp and press keywords must be specified.</dd>
|
|
<dt><em>Dihedral atom missing in delete_bonds</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Dihedral atom missing in set command</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Dihedral atoms %d %d %d %d missing on proc %d at step %ld</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Dihedral atoms missing on proc %d at step %ld</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Dihedral charmm is incompatible with Pair style</em></dt>
|
|
<dd>Dihedral style charmm must be used with a pair style charmm
|
|
in order for the 1-4 epsilon/sigma parameters to be defined.</dd>
|
|
<dt><em>Dihedral coeff for hybrid has invalid style</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Dihedral coeffs are not set</em></dt>
|
|
<dd>No dihedral coefficients have been assigned in the data file or via
|
|
the dihedral_coeff command.</dd>
|
|
<dt><em>Dihedral style hybrid cannot have hybrid as an argument</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dihedral style hybrid cannot have none as an argument</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dihedral style hybrid cannot use same dihedral style twice</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dihedral/improper extent > half of periodic box length</em></dt>
|
|
<dd>This error was detected by the neigh_modify check yes setting. It is
|
|
an error because the dihedral atoms are so far apart it is ambiguous
|
|
how it should be defined.</dd>
|
|
<dt><em>Dihedral_coeff command before dihedral_style is defined</em></dt>
|
|
<dd>Coefficients cannot be set in the data file or via the dihedral_coeff
|
|
command until an dihedral_style has been assigned.</dd>
|
|
<dt><em>Dihedral_coeff command before simulation box is defined</em></dt>
|
|
<dd>The dihedral_coeff command cannot be used before a read_data,
|
|
read_restart, or create_box command.</dd>
|
|
<dt><em>Dihedral_coeff command when no dihedrals allowed</em></dt>
|
|
<dd>The chosen atom style does not allow for dihedrals to be defined.</dd>
|
|
<dt><em>Dihedral_style command when no dihedrals allowed</em></dt>
|
|
<dd>The chosen atom style does not allow for dihedrals to be defined.</dd>
|
|
<dt><em>Dihedrals assigned incorrectly</em></dt>
|
|
<dd>Dihedrals read in from the data file were not assigned correctly to
|
|
atoms. This means there is something invalid about the topology
|
|
definitions.</dd>
|
|
<dt><em>Dihedrals defined but no dihedral types</em></dt>
|
|
<dd>The data file header lists dihedrals but no dihedral types.</dd>
|
|
<dt><em>Dimension command after simulation box is defined</em></dt>
|
|
<dd>The dimension command cannot be used after a read_data,
|
|
read_restart, or create_box command.</dd>
|
|
<dt><em>Dispersion PPPMDisp order has been reduced below minorder</em></dt>
|
|
<dd>The default minimum order is 2. This can be reset by the
|
|
kspace_modify minorder command.</dd>
|
|
<dt><em>Displace_atoms command before simulation box is defined</em></dt>
|
|
<dd>The displace_atoms command cannot be used before a read_data,
|
|
read_restart, or create_box command.</dd>
|
|
<dt><em>Distance must be > 0 for compute event/displace</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Divide by 0 in influence function</em></dt>
|
|
<dd>This should not normally occur. It is likely a problem with your
|
|
model.</dd>
|
|
<dt><em>Divide by 0 in influence function of pair peri/lps</em></dt>
|
|
<dd>This should not normally occur. It is likely a problem with your
|
|
model.</dd>
|
|
<dt><em>Divide by 0 in variable formula</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Domain too large for neighbor bins</em></dt>
|
|
<dd>The domain has become extremely large so that neighbor bins cannot be
|
|
used. Most likely, one or more atoms have been blown out of the
|
|
simulation box to a great distance.</dd>
|
|
<dt><em>Double precision is not supported on this accelerator</em></dt>
|
|
<dd>Self-explanatory</dd>
|
|
<dt><em>Dump cfg arguments can not mix xs|ys|zs with xsu|ysu|zsu</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump cfg arguments must start with ‘mass type xs ys zs’ or ‘mass type xsu ysu zsu’</em></dt>
|
|
<dd>This is a requirement of the CFG output format. See the dump cfg doc
|
|
page for more details.</dd>
|
|
<dt><em>Dump cfg requires one snapshot per file</em></dt>
|
|
<dd>Use the wildcard “*” character in the filename.</dd>
|
|
<dt><em>Dump custom and fix not computed at compatible times</em></dt>
|
|
<dd>The fix must produce per-atom quantities on timesteps that dump custom
|
|
needs them.</dd>
|
|
<dt><em>Dump custom compute does not calculate per-atom array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump custom compute does not calculate per-atom vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump custom compute does not compute per-atom info</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump custom compute vector is accessed out-of-range</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump custom fix does not compute per-atom array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump custom fix does not compute per-atom info</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump custom fix does not compute per-atom vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump custom fix vector is accessed out-of-range</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump custom variable is not atom-style variable</em></dt>
|
|
<dd>Only atom-style variables generate per-atom quantities, needed for
|
|
dump output.</dd>
|
|
<dt><em>Dump dcd of non-matching # of atoms</em></dt>
|
|
<dd>Every snapshot written by dump dcd must contain the same # of atoms.</dd>
|
|
<dt><em>Dump dcd requires sorting by atom ID</em></dt>
|
|
<dd>Use the dump_modify sort command to enable this.</dd>
|
|
<dt><em>Dump every variable returned a bad timestep</em></dt>
|
|
<dd>The variable must return a timestep greater than the current timestep.</dd>
|
|
<dt><em>Dump file MPI-IO output not allowed with % in filename</em></dt>
|
|
<dd>This is because a % signifies one file per processor and MPI-IO
|
|
creates one large file for all processors.</dd>
|
|
<dt><em>Dump file does not contain requested snapshot</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump file is incorrectly formatted</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump image bond not allowed with no bond types</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump image cannot perform sorting</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump image persp option is not yet supported</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump image requires one snapshot per file</em></dt>
|
|
<dd>Use a “*” in the filename.</dd>
|
|
<dt><em>Dump local and fix not computed at compatible times</em></dt>
|
|
<dd>The fix must produce per-atom quantities on timesteps that dump local
|
|
needs them.</dd>
|
|
<dt><em>Dump local attributes contain no compute or fix</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump local cannot sort by atom ID</em></dt>
|
|
<dd>This is because dump local does not really dump per-atom info.</dd>
|
|
<dt><em>Dump local compute does not calculate local array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump local compute does not calculate local vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump local compute does not compute local info</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump local compute vector is accessed out-of-range</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump local count is not consistent across input fields</em></dt>
|
|
<dd>Every column of output must be the same length.</dd>
|
|
<dt><em>Dump local fix does not compute local array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump local fix does not compute local info</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump local fix does not compute local vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump local fix vector is accessed out-of-range</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump modify bcolor not allowed with no bond types</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump modify bdiam not allowed with no bond types</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump modify compute ID does not compute per-atom array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump modify compute ID does not compute per-atom info</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump modify compute ID does not compute per-atom vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump modify compute ID vector is not large enough</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump modify element names do not match atom types</em></dt>
|
|
<dd>Number of element names must equal number of atom types.</dd>
|
|
<dt><em>Dump modify fix ID does not compute per-atom array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump modify fix ID does not compute per-atom info</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump modify fix ID does not compute per-atom vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump modify fix ID vector is not large enough</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump modify variable is not atom-style variable</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump sort column is invalid</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump xtc requires sorting by atom ID</em></dt>
|
|
<dd>Use the dump_modify sort command to enable this.</dd>
|
|
<dt><em>Dump_modify buffer yes not allowed for this style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump_modify format string is too short</em></dt>
|
|
<dd>There are more fields to be dumped in a line of output than your
|
|
format string specifies.</dd>
|
|
<dt><em>Dump_modify region ID does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dumping an atom property that isn’t allocated</em></dt>
|
|
<dd>The chosen atom style does not define the per-atom quantity being
|
|
dumped.</dd>
|
|
<dt><em>Duplicate fields in read_dump command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Duplicate particle in PeriDynamic bond - simulation box is too small</em></dt>
|
|
<dd>This is likely because your box length is shorter than 2 times
|
|
the bond length.</dd>
|
|
<dt><em>Electronic temperature dropped below zero</em></dt>
|
|
<dd>Something has gone wrong with the fix ttm electron temperature model.</dd>
|
|
<dt><em>Empty brackets in variable</em></dt>
|
|
<dd>There is no variable syntax that uses empty brackets. Check
|
|
the variable doc page.</dd>
|
|
<dt><em>Energy was not tallied on needed timestep</em></dt>
|
|
<dd>You are using a thermo keyword that requires potentials to
|
|
have tallied energy, but they didn’t on this timestep. See the
|
|
variable doc page for ideas on how to make this work.</dd>
|
|
<dt><em>Epsilon or sigma reference not set by pair style in PPPMDisp</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Epsilon or sigma reference not set by pair style in ewald/n</em></dt>
|
|
<dd>The pair style is not providing the needed epsilon or sigma values.</dd>
|
|
<dt><em>Error in vdw spline: inner radius > outer radius</em></dt>
|
|
<dd>A pre-tabulated spline is invalid. Likely a problem with the
|
|
potential parameters.</dd>
|
|
<dt><em>Failed to allocate %ld bytes for array %s</em></dt>
|
|
<dd>Your LAMMPS simulation has run out of memory. You need to run a
|
|
smaller simulation or on more processors.</dd>
|
|
<dt><em>Failed to open FFmpeg pipeline to file %s</em></dt>
|
|
<dd>The specified file cannot be opened. Check that the path and name are
|
|
correct and writable and that the FFmpeg executable can be found and run.</dd>
|
|
<dt><em>Failed to reallocate %ld bytes for array %s</em></dt>
|
|
<dd>Your LAMMPS simulation has run out of memory. You need to run a
|
|
smaller simulation or on more processors.</dd>
|
|
<dt><em>Fewer SRD bins than processors in some dimension</em></dt>
|
|
<dd>This is not allowed. Make your SRD bin size smaller.</dd>
|
|
<dt><em>File variable could not read value</em></dt>
|
|
<dd>Check the file assigned to the variable.</dd>
|
|
<dt><em>Final box dimension due to fix deform is < 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix %s does not allow use of dynamic group</em></dt>
|
|
<dd>Dynamic groups have not yet been enabled for this fix.</dd>
|
|
<dt><em>Fix ID for compute chunk/atom does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ID for compute erotate/rigid does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ID for compute ke/rigid does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ID for compute reduce does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ID for compute slice does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ID for fix ave/atom does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ID for fix ave/chunk does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ID for fix ave/correlate does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ID for fix ave/histo does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ID for fix ave/spatial does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ID for fix ave/time does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ID for fix store/state does not exist</em></dt>
|
|
<dd>Self-explanatory</dd>
|
|
<dt><em>Fix ID for fix vector does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ID for read_data does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ID for velocity does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ID must be alphanumeric or underscore characters</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix SRD: bad bin assignment for SRD advection</em></dt>
|
|
<dd>Something has gone wrong in your SRD model; try using more
|
|
conservative settings.</dd>
|
|
<dt><em>Fix SRD: bad search bin assignment</em></dt>
|
|
<dd>Something has gone wrong in your SRD model; try using more
|
|
conservative settings.</dd>
|
|
<dt><em>Fix SRD: bad stencil bin for big particle</em></dt>
|
|
<dd>Something has gone wrong in your SRD model; try using more
|
|
conservative settings.</dd>
|
|
<dt><em>Fix SRD: too many big particles in bin</em></dt>
|
|
<dd>Reset the ATOMPERBIN parameter at the top of fix_srd.cpp
|
|
to a larger value, and re-compile the code.</dd>
|
|
<dt><em>Fix SRD: too many walls in bin</em></dt>
|
|
<dd>This should not happen unless your system has been setup incorrectly.</dd>
|
|
<dt><em>Fix adapt interface to this pair style not supported</em></dt>
|
|
<dd>New coding for the pair style would need to be done.</dd>
|
|
<dt><em>Fix adapt kspace style does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix adapt pair style does not exist</em></dt>
|
|
<dd>Self-explanatory</dd>
|
|
<dt><em>Fix adapt pair style param not supported</em></dt>
|
|
<dd>The pair style does not know about the parameter you specified.</dd>
|
|
<dt><em>Fix adapt requires atom attribute charge</em></dt>
|
|
<dd>The atom style being used does not specify an atom charge.</dd>
|
|
<dt><em>Fix adapt requires atom attribute diameter</em></dt>
|
|
<dd>The atom style being used does not specify an atom diameter.</dd>
|
|
<dt><em>Fix adapt type pair range is not valid for pair hybrid sub-style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix append/atoms requires a lattice be defined</em></dt>
|
|
<dd>Use the lattice command for this purpose.</dd>
|
|
<dt><em>Fix ave/atom compute array is accessed out-of-range</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/atom compute does not calculate a per-atom array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/atom compute does not calculate a per-atom vector</em></dt>
|
|
<dd>A compute used by fix ave/atom must generate per-atom values.</dd>
|
|
<dt><em>Fix ave/atom compute does not calculate per-atom values</em></dt>
|
|
<dd>A compute used by fix ave/atom must generate per-atom values.</dd>
|
|
<dt><em>Fix ave/atom fix array is accessed out-of-range</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/atom fix does not calculate a per-atom array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/atom fix does not calculate a per-atom vector</em></dt>
|
|
<dd>A fix used by fix ave/atom must generate per-atom values.</dd>
|
|
<dt><em>Fix ave/atom fix does not calculate per-atom values</em></dt>
|
|
<dd>A fix used by fix ave/atom must generate per-atom values.</dd>
|
|
<dt><em>Fix ave/atom variable is not atom-style variable</em></dt>
|
|
<dd>A variable used by fix ave/atom must generate per-atom values.</dd>
|
|
<dt><em>Fix ave/chunk compute does not calculate a per-atom array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/chunk compute does not calculate a per-atom vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/chunk compute does not calculate per-atom values</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/chunk compute vector is accessed out-of-range</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/chunk does not use chunk/atom compute</em></dt>
|
|
<dd>The specified conpute is not for a compute chunk/atom command.</dd>
|
|
<dt><em>Fix ave/chunk fix does not calculate a per-atom array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/chunk fix does not calculate a per-atom vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/chunk fix does not calculate per-atom values</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/chunk fix vector is accessed out-of-range</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/chunk variable is not atom-style variable</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/correlate compute does not calculate a scalar</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/correlate compute does not calculate a vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/correlate compute vector is accessed out-of-range</em></dt>
|
|
<dd>The index for the vector is out of bounds.</dd>
|
|
<dt><em>Fix ave/correlate fix does not calculate a scalar</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/correlate fix does not calculate a vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/correlate fix vector is accessed out-of-range</em></dt>
|
|
<dd>The index for the vector is out of bounds.</dd>
|
|
<dt><em>Fix ave/correlate variable is not equal-style variable</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo cannot input local values in scalar mode</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo cannot input per-atom values in scalar mode</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo compute array is accessed out-of-range</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo compute does not calculate a global array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo compute does not calculate a global scalar</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo compute does not calculate a global vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo compute does not calculate a local array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo compute does not calculate a local vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo compute does not calculate a per-atom array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo compute does not calculate a per-atom vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo compute does not calculate local values</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo compute does not calculate per-atom values</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo compute vector is accessed out-of-range</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo fix array is accessed out-of-range</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo fix does not calculate a global array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo fix does not calculate a global scalar</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo fix does not calculate a global vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo fix does not calculate a local array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo fix does not calculate a local vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo fix does not calculate a per-atom array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo fix does not calculate a per-atom vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo fix does not calculate local values</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo fix does not calculate per-atom values</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo fix vector is accessed out-of-range</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo input is invalid compute</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo input is invalid fix</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo input is invalid variable</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/histo inputs are not all global, peratom, or local</em></dt>
|
|
<dd>All inputs in a single fix ave/histo command must be of the
|
|
same style.</dd>
|
|
<dt><em>Fix ave/spatial compute does not calculate a per-atom array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/spatial compute does not calculate a per-atom vector</em></dt>
|
|
<dd>A compute used by fix ave/spatial must generate per-atom values.</dd>
|
|
<dt><em>Fix ave/spatial compute does not calculate per-atom values</em></dt>
|
|
<dd>A compute used by fix ave/spatial must generate per-atom values.</dd>
|
|
<dt><em>Fix ave/spatial compute vector is accessed out-of-range</em></dt>
|
|
<dd>The index for the vector is out of bounds.</dd>
|
|
<dt><em>Fix ave/spatial fix does not calculate a per-atom array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/spatial fix does not calculate a per-atom vector</em></dt>
|
|
<dd>A fix used by fix ave/spatial must generate per-atom values.</dd>
|
|
<dt><em>Fix ave/spatial fix does not calculate per-atom values</em></dt>
|
|
<dd>A fix used by fix ave/spatial must generate per-atom values.</dd>
|
|
<dt><em>Fix ave/spatial fix vector is accessed out-of-range</em></dt>
|
|
<dd>The index for the vector is out of bounds.</dd>
|
|
<dt><em>Fix ave/spatial for triclinic boxes requires units reduced</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/spatial settings invalid with changing box size</em></dt>
|
|
<dd>If the box size changes, only the units reduced option can be
|
|
used.</dd>
|
|
<dt><em>Fix ave/spatial variable is not atom-style variable</em></dt>
|
|
<dd>A variable used by fix ave/spatial must generate per-atom values.</dd>
|
|
<dt><em>Fix ave/time cannot set output array intensive/extensive from these inputs</em></dt>
|
|
<dd>One of more of the vector inputs has individual elements which are
|
|
flagged as intensive or extensive. Such an input cannot be flagged as
|
|
all intensive/extensive when turned into an array by fix ave/time.</dd>
|
|
<dt><em>Fix ave/time cannot use variable with vector mode</em></dt>
|
|
<dd>Variables produce scalar values.</dd>
|
|
<dt><em>Fix ave/time columns are inconsistent lengths</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/time compute array is accessed out-of-range</em></dt>
|
|
<dd>An index for the array is out of bounds.</dd>
|
|
<dt><em>Fix ave/time compute does not calculate a scalar</em></dt>
|
|
<dd>Self-explantory.</dd>
|
|
<dt><em>Fix ave/time compute does not calculate a vector</em></dt>
|
|
<dd>Self-explantory.</dd>
|
|
<dt><em>Fix ave/time compute does not calculate an array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/time compute vector is accessed out-of-range</em></dt>
|
|
<dd>The index for the vector is out of bounds.</dd>
|
|
<dt><em>Fix ave/time fix array cannot be variable length</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/time fix array is accessed out-of-range</em></dt>
|
|
<dd>An index for the array is out of bounds.</dd>
|
|
<dt><em>Fix ave/time fix does not calculate a scalar</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/time fix does not calculate a vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/time fix does not calculate an array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/time fix vector cannot be variable length</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ave/time fix vector is accessed out-of-range</em></dt>
|
|
<dd>The index for the vector is out of bounds.</dd>
|
|
<dt><em>Fix ave/time variable is not equal-style variable</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix balance rcb cannot be used with comm_style brick</em></dt>
|
|
<dd>Comm_style tiled must be used instead.</dd>
|
|
<dt><em>Fix balance shift string is invalid</em></dt>
|
|
<dd>The string can only contain the characters “x”, “y”, or “z”.</dd>
|
|
<dt><em>Fix bond/break needs ghost atoms from further away</em></dt>
|
|
<dd>This is because the fix needs to walk bonds to a certain distance to
|
|
acquire needed info, The comm_modify cutoff command can be used to
|
|
extend the communication range.</dd>
|
|
<dt><em>Fix bond/create angle type is invalid</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix bond/create cutoff is longer than pairwise cutoff</em></dt>
|
|
<dd>This is not allowed because bond creation is done using the
|
|
pairwise neighbor list.</dd>
|
|
<dt><em>Fix bond/create dihedral type is invalid</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix bond/create improper type is invalid</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix bond/create induced too many angles/dihedrals/impropers per atom</em></dt>
|
|
<dd>See the read_data command for info on setting the “extra angle per
|
|
atom”, etc header values to allow for additional angles, etc to be
|
|
formed.</dd>
|
|
<dt><em>Fix bond/create needs ghost atoms from further away</em></dt>
|
|
<dd>This is because the fix needs to walk bonds to a certain distance to
|
|
acquire needed info, The comm_modify cutoff command can be used to
|
|
extend the communication range.</dd>
|
|
<dt><em>Fix bond/swap cannot use dihedral or improper styles</em></dt>
|
|
<dd>These styles cannot be defined when using this fix.</dd>
|
|
<dt><em>Fix bond/swap requires pair and bond styles</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix bond/swap requires special_bonds = 0,1,1</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix box/relax generated negative box length</em></dt>
|
|
<dd>The pressure being applied is likely too large. Try applying
|
|
it incrementally, to build to the high pressure.</dd>
|
|
<dt><em>Fix command before simulation box is defined</em></dt>
|
|
<dd>The fix command cannot be used before a read_data, read_restart, or
|
|
create_box command.</dd>
|
|
<dt><em>Fix deform cannot use yz variable with xy</em></dt>
|
|
<dd>The yz setting cannot be a variable if xy deformation is also
|
|
specified. This is because LAMMPS cannot determine if the yz setting
|
|
will induce a box flip which would be invalid if xy is also changing.</dd>
|
|
<dt><em>Fix deform is changing yz too much with xy</em></dt>
|
|
<dd>When both yz and xy are changing, it induces changes in xz if the
|
|
box must flip from one tilt extreme to another. Thus it is not
|
|
allowed for yz to grow so much that a flip is induced.</dd>
|
|
<dt><em>Fix deform tilt factors require triclinic box</em></dt>
|
|
<dd>Cannot deform the tilt factors of a simulation box unless it
|
|
is a triclinic (non-orthogonal) box.</dd>
|
|
<dt><em>Fix deform volume setting is invalid</em></dt>
|
|
<dd>Cannot use volume style unless other dimensions are being controlled.</dd>
|
|
<dt><em>Fix deposit and fix rigid/small not using same molecule template ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix deposit and fix shake not using same molecule template ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix deposit molecule must have atom types</em></dt>
|
|
<dd>The defined molecule does not specify atom types.</dd>
|
|
<dt><em>Fix deposit molecule must have coordinates</em></dt>
|
|
<dd>The defined molecule does not specify coordinates.</dd>
|
|
<dt><em>Fix deposit molecule template ID must be same as atom_style template ID</em></dt>
|
|
<dd>When using atom_style template, you cannot deposit molecules that are
|
|
not in that template.</dd>
|
|
<dt><em>Fix deposit region cannot be dynamic</em></dt>
|
|
<dd>Only static regions can be used with fix deposit.</dd>
|
|
<dt><em>Fix deposit region does not support a bounding box</em></dt>
|
|
<dd>Not all regions represent bounded volumes. You cannot use
|
|
such a region with the fix deposit command.</dd>
|
|
<dt><em>Fix deposit shake fix does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix efield requires atom attribute q or mu</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Fix efield with dipoles cannot use atom-style variables</em></dt>
|
|
<dd>This option is not supported.</dd>
|
|
<dt><em>Fix evaporate molecule requires atom attribute molecule</em></dt>
|
|
<dd>The atom style being used does not define a molecule ID.</dd>
|
|
<dt><em>Fix external callback function not set</em></dt>
|
|
<dd>This must be done by an external program in order to use this fix.</dd>
|
|
<dt><em>Fix for fix ave/atom not computed at compatible time</em></dt>
|
|
<dd>Fixes generate their values on specific timesteps. Fix ave/atom is
|
|
requesting a value on a non-allowed timestep.</dd>
|
|
<dt><em>Fix for fix ave/chunk not computed at compatible time</em></dt>
|
|
<dd>Fixes generate their values on specific timesteps. Fix ave/chunk is
|
|
requesting a value on a non-allowed timestep.</dd>
|
|
<dt><em>Fix for fix ave/correlate not computed at compatible time</em></dt>
|
|
<dd>Fixes generate their values on specific timesteps. Fix ave/correlate
|
|
is requesting a value on a non-allowed timestep.</dd>
|
|
<dt><em>Fix for fix ave/histo not computed at compatible time</em></dt>
|
|
<dd>Fixes generate their values on specific timesteps. Fix ave/histo is
|
|
requesting a value on a non-allowed timestep.</dd>
|
|
<dt><em>Fix for fix ave/spatial not computed at compatible time</em></dt>
|
|
<dd>Fixes generate their values on specific timesteps. Fix ave/spatial is
|
|
requesting a value on a non-allowed timestep.</dd>
|
|
<dt><em>Fix for fix ave/time not computed at compatible time</em></dt>
|
|
<dd>Fixes generate their values on specific timesteps. Fix ave/time
|
|
is requesting a value on a non-allowed timestep.</dd>
|
|
<dt><em>Fix for fix store/state not computed at compatible time</em></dt>
|
|
<dd>Fixes generate their values on specific timesteps. Fix store/state
|
|
is requesting a value on a non-allowed timestep.</dd>
|
|
<dt><em>Fix for fix vector not computed at compatible time</em></dt>
|
|
<dd>Fixes generate their values on specific timesteps. Fix vector is
|
|
requesting a value on a non-allowed timestep.</dd>
|
|
<dt><em>Fix freeze requires atom attribute torque</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Fix gcmc and fix shake not using same molecule template ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix gcmc cannot exchange individual atoms belonging to a molecule</em></dt>
|
|
<dd>This is an error since you should not delete only one atom of a
|
|
molecule. The user has specified atomic (non-molecular) gas
|
|
exchanges, but an atom belonging to a molecule could be deleted.</dd>
|
|
<dt><em>Fix gcmc does not (yet) work with atom_style template</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix gcmc molecule command requires that atoms have molecule attributes</em></dt>
|
|
<dd>Should not choose the gcmc molecule feature if no molecules are being
|
|
simulated. The general molecule flag is off, but gcmc’s molecule flag
|
|
is on.</dd>
|
|
<dt><em>Fix gcmc molecule must have atom types</em></dt>
|
|
<dd>The defined molecule does not specify atom types.</dd>
|
|
<dt><em>Fix gcmc molecule must have coordinates</em></dt>
|
|
<dd>The defined molecule does not specify coordinates.</dd>
|
|
<dt><em>Fix gcmc molecule template ID must be same as atom_style template ID</em></dt>
|
|
<dd>When using atom_style template, you cannot insert molecules that are
|
|
not in that template.</dd>
|
|
<dt><em>Fix gcmc ran out of available atom IDs</em></dt>
|
|
<dd>See the setting for tagint in the src/lmptype.h file.</dd>
|
|
<dt><em>Fix gcmc ran out of available molecule IDs</em></dt>
|
|
<dd>See the setting for tagint in the src/lmptype.h file.</dd>
|
|
<dt><em>Fix gcmc region cannot be dynamic</em></dt>
|
|
<dd>Only static regions can be used with fix gcmc.</dd>
|
|
<dt><em>Fix gcmc region does not support a bounding box</em></dt>
|
|
<dd>Not all regions represent bounded volumes. You cannot use
|
|
such a region with the fix gcmc command.</dd>
|
|
<dt><em>Fix gcmc region extends outside simulation box</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix gcmc shake fix does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix gld c coefficients must be >= 0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix gld needs more prony series coefficients</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix gld prony terms must be > 0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix gld series type must be pprony for now</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix gld start temperature must be >= 0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix gld stop temperature must be >= 0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix gld tau coefficients must be > 0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix heat group has no atoms</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix heat kinetic energy of an atom went negative</em></dt>
|
|
<dd>This will cause the velocity rescaling about to be performed by fix
|
|
heat to be invalid.</dd>
|
|
<dt><em>Fix heat kinetic energy went negative</em></dt>
|
|
<dd>This will cause the velocity rescaling about to be performed by fix
|
|
heat to be invalid.</dd>
|
|
<dt><em>Fix in variable not computed at compatible time</em></dt>
|
|
<dd>Fixes generate their values on specific timesteps. The variable is
|
|
requesting the values on a non-allowed timestep.</dd>
|
|
<dt><em>Fix langevin angmom is not yet implemented with kokkos</em></dt>
|
|
<dd>This option is not yet available.</dd>
|
|
<dt><em>Fix langevin angmom requires atom style ellipsoid</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix langevin angmom requires extended particles</em></dt>
|
|
<dd>This fix option cannot be used with point paritlces.</dd>
|
|
<dt><em>Fix langevin omega is not yet implemented with kokkos</em></dt>
|
|
<dd>This option is not yet available.</dd>
|
|
<dt><em>Fix langevin omega requires atom style sphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix langevin omega requires extended particles</em></dt>
|
|
<dd>One of the particles has radius 0.0.</dd>
|
|
<dt><em>Fix langevin period must be > 0.0</em></dt>
|
|
<dd>The time window for temperature relaxation must be > 0</dd>
|
|
<dt><em>Fix langevin variable returned negative temperature</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix momentum group has no atoms</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix move cannot define z or vz variable for 2d problem</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix move cannot rotate aroung non z-axis for 2d problem</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix move cannot set linear z motion for 2d problem</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix move cannot set wiggle z motion for 2d problem</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix msst compute ID does not compute potential energy</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix msst compute ID does not compute pressure</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix msst compute ID does not compute temperature</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix msst requires a periodic box</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix msst tscale must satisfy 0 <= tscale < 1</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix npt/nph has tilted box too far in one step - periodic cell is too far from equilibrium state</em></dt>
|
|
<dd>Self-explanatory. The change in the box tilt is too extreme
|
|
on a short timescale.</dd>
|
|
<dt><em>Fix nve/asphere requires extended particles</em></dt>
|
|
<dd>This fix can only be used for particles with a shape setting.</dd>
|
|
<dt><em>Fix nve/asphere/noforce requires atom style ellipsoid</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix nve/asphere/noforce requires extended particles</em></dt>
|
|
<dd>One of the particles is not an ellipsoid.</dd>
|
|
<dt><em>Fix nve/body requires atom style body</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix nve/body requires bodies</em></dt>
|
|
<dd>This fix can only be used for particles that are bodies.</dd>
|
|
<dt><em>Fix nve/line can only be used for 2d simulations</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix nve/line requires atom style line</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix nve/line requires line particles</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix nve/sphere requires atom attribute mu</em></dt>
|
|
<dd>An atom style with this attribute is needed.</dd>
|
|
<dt><em>Fix nve/sphere requires atom style sphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix nve/sphere requires extended particles</em></dt>
|
|
<dd>This fix can only be used for particles of a finite size.</dd>
|
|
<dt><em>Fix nve/tri can only be used for 3d simulations</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix nve/tri requires atom style tri</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix nve/tri requires tri particles</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix nvt/nph/npt asphere requires extended particles</em></dt>
|
|
<dd>The shape setting for a particle in the fix group has shape = 0.0,
|
|
which means it is a point particle.</dd>
|
|
<dt><em>Fix nvt/nph/npt sphere requires atom style sphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix nvt/npt/nph damping parameters must be > 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix nvt/npt/nph dilate group ID does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix nvt/sphere requires extended particles</em></dt>
|
|
<dd>This fix can only be used for particles of a finite size.</dd>
|
|
<dt><em>Fix orient/fcc file open failed</em></dt>
|
|
<dd>The fix orient/fcc command could not open a specified file.</dd>
|
|
<dt><em>Fix orient/fcc file read failed</em></dt>
|
|
<dd>The fix orient/fcc command could not read the needed parameters from a
|
|
specified file.</dd>
|
|
<dt><em>Fix orient/fcc found self twice</em></dt>
|
|
<dd>The neighbor lists used by fix orient/fcc are messed up. If this
|
|
error occurs, it is likely a bug, so send an email to the
|
|
<a class="reference external" href="http://lammps.sandia.gov/authors.html">developers</a>.</dd>
|
|
<dt><em>Fix peri neigh does not exist</em></dt>
|
|
<dd>Somehow a fix that the pair style defines has been deleted.</dd>
|
|
<dt><em>Fix pour and fix rigid/small not using same molecule template ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix pour and fix shake not using same molecule template ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix pour insertion count per timestep is 0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix pour molecule must have atom types</em></dt>
|
|
<dd>The defined molecule does not specify atom types.</dd>
|
|
<dt><em>Fix pour molecule must have coordinates</em></dt>
|
|
<dd>The defined molecule does not specify coordinates.</dd>
|
|
<dt><em>Fix pour molecule template ID must be same as atom style template ID</em></dt>
|
|
<dd>When using atom_style template, you cannot pour molecules that are
|
|
not in that template.</dd>
|
|
<dt><em>Fix pour polydisperse fractions do not sum to 1.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix pour region ID does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix pour region cannot be dynamic</em></dt>
|
|
<dd>Only static regions can be used with fix pour.</dd>
|
|
<dt><em>Fix pour region does not support a bounding box</em></dt>
|
|
<dd>Not all regions represent bounded volumes. You cannot use
|
|
such a region with the fix pour command.</dd>
|
|
<dt><em>Fix pour requires atom attributes radius, rmass</em></dt>
|
|
<dd>The atom style defined does not have these attributes.</dd>
|
|
<dt><em>Fix pour rigid fix does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix pour shake fix does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix press/berendsen damping parameters must be > 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix property/atom cannot specify mol twice</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix property/atom cannot specify q twice</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix property/atom mol when atom_style already has molecule attribute</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix property/atom q when atom_style already has charge attribute</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix property/atom vector name already exists</em></dt>
|
|
<dd>The name for an integer or floating-point vector must be unique.</dd>
|
|
<dt><em>Fix qeq has negative upper Taper radius cutoff</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix qeq/comb group has no atoms</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix qeq/comb requires atom attribute q</em></dt>
|
|
<dd>An atom style with charge must be used to perform charge equilibration.</dd>
|
|
<dt><em>Fix qeq/dynamic group has no atoms</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix qeq/dynamic requires atom attribute q</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix qeq/point group has no atoms</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix qeq/point has insufficient QEq matrix size</em></dt>
|
|
<dd>Occurs when number of neighbor atoms for an atom increased too much
|
|
during a run. Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and
|
|
recompile.</dd>
|
|
<dt><em>Fix qeq/point requires atom attribute q</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix qeq/shielded group has no atoms</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix qeq/shielded has insufficient QEq matrix size</em></dt>
|
|
<dd>Occurs when number of neighbor atoms for an atom increased too much
|
|
during a run. Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and
|
|
recompile.</dd>
|
|
<dt><em>Fix qeq/shielded requires atom attribute q</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix qeq/slater could not extract params from pair coul/streitz</em></dt>
|
|
<dd>This should not happen unless pair coul/streitz has been altered.</dd>
|
|
<dt><em>Fix qeq/slater group has no atoms</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix qeq/slater has insufficient QEq matrix size</em></dt>
|
|
<dd>Occurs when number of neighbor atoms for an atom increased too much
|
|
during a run. Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and
|
|
recompile.</dd>
|
|
<dt><em>Fix qeq/slater requires atom attribute q</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix reax/bonds numbonds > nsbmax_most</em></dt>
|
|
<dd>The limit of the number of bonds expected by the ReaxFF force field
|
|
was exceeded.</dd>
|
|
<dt><em>Fix recenter group has no atoms</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix restrain requires an atom map, see atom_modify</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rigid atom has non-zero image flag in a non-periodic dimension</em></dt>
|
|
<dd>Image flags for non-periodic dimensions should not be set.</dd>
|
|
<dt><em>Fix rigid file has no lines</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rigid langevin period must be > 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rigid molecule requires atom attribute molecule</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rigid npt/nph dilate group ID does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rigid npt/nph does not yet allow triclinic box</em></dt>
|
|
<dd>This is a current restriction in LAMMPS.</dd>
|
|
<dt><em>Fix rigid npt/nph period must be > 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rigid npt/small t_chain should not be less than 1</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rigid npt/small t_order must be 3 or 5</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rigid nvt/npt/nph damping parameters must be > 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rigid nvt/small t_chain should not be less than 1</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rigid nvt/small t_iter should not be less than 1</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rigid nvt/small t_order must be 3 or 5</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rigid xy torque cannot be on for 2d simulation</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rigid z force cannot be on for 2d simulation</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rigid/npt period must be > 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rigid/npt temperature order must be 3 or 5</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rigid/npt/small period must be > 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rigid/nvt period must be > 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rigid/nvt temperature order must be 3 or 5</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rigid/nvt/small period must be > 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rigid/small atom has non-zero image flag in a non-periodic dimension</em></dt>
|
|
<dd>Image flags for non-periodic dimensions should not be set.</dd>
|
|
<dt><em>Fix rigid/small langevin period must be > 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rigid/small molecule must have atom types</em></dt>
|
|
<dd>The defined molecule does not specify atom types.</dd>
|
|
<dt><em>Fix rigid/small molecule must have coordinates</em></dt>
|
|
<dd>The defined molecule does not specify coordinates.</dd>
|
|
<dt><em>Fix rigid/small npt/nph period must be > 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rigid/small nvt/npt/nph damping parameters must be > 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rigid/small nvt/npt/nph dilate group ID does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rigid/small requires an atom map, see atom_modify</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rigid/small requires atom attribute molecule</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rigid: Bad principal moments</em></dt>
|
|
<dd>The principal moments of inertia computed for a rigid body
|
|
are not within the required tolerances.</dd>
|
|
<dt><em>Fix shake cannot be used with minimization</em></dt>
|
|
<dd>Cannot use fix shake while doing an energy minimization since
|
|
it turns off bonds that should contribute to the energy.</dd>
|
|
<dt><em>Fix shake molecule template must have shake info</em></dt>
|
|
<dd>The defined molecule does not specify SHAKE information.</dd>
|
|
<dt><em>Fix spring couple group ID does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix srd can only currently be used with comm_style brick</em></dt>
|
|
<dd>This is a current restriction in LAMMPS.</dd>
|
|
<dt><em>Fix srd lamda must be >= 0.6 of SRD grid size</em></dt>
|
|
<dd>This is a requirement for accuracy reasons.</dd>
|
|
<dt><em>Fix srd no-slip requires atom attribute torque</em></dt>
|
|
<dd>This is because the SRD collisions will impart torque to the solute
|
|
particles.</dd>
|
|
<dt><em>Fix srd requires SRD particles all have same mass</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix srd requires ghost atoms store velocity</em></dt>
|
|
<dd>Use the comm_modify vel yes command to enable this.</dd>
|
|
<dt><em>Fix srd requires newton pair on</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix store/state compute array is accessed out-of-range</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix store/state compute does not calculate a per-atom array</em></dt>
|
|
<dd>The compute calculates a per-atom vector.</dd>
|
|
<dt><em>Fix store/state compute does not calculate a per-atom vector</em></dt>
|
|
<dd>The compute calculates a per-atom vector.</dd>
|
|
<dt><em>Fix store/state compute does not calculate per-atom values</em></dt>
|
|
<dd>Computes that calculate global or local quantities cannot be used
|
|
with fix store/state.</dd>
|
|
<dt><em>Fix store/state fix array is accessed out-of-range</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix store/state fix does not calculate a per-atom array</em></dt>
|
|
<dd>The fix calculates a per-atom vector.</dd>
|
|
<dt><em>Fix store/state fix does not calculate a per-atom vector</em></dt>
|
|
<dd>The fix calculates a per-atom array.</dd>
|
|
<dt><em>Fix store/state fix does not calculate per-atom values</em></dt>
|
|
<dd>Fixes that calculate global or local quantities cannot be used with
|
|
fix store/state.</dd>
|
|
<dt><em>Fix store/state for atom property that isn’t allocated</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix store/state variable is not atom-style variable</em></dt>
|
|
<dd>Only atom-style variables calculate per-atom quantities.</dd>
|
|
<dt><em>Fix temp/berendsen period must be > 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix temp/berendsen variable returned negative temperature</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix temp/csvr is not compatible with fix shake</em></dt>
|
|
<dd>These two commands cannot currently be used toghether.</dd>
|
|
<dt><em>Fix temp/csvr variable returned negative temperature</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix temp/rescale variable returned negative temperature</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix tfmc displacement length must be > 0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix tfmc is not compatible with fix shake</em></dt>
|
|
<dd>These two commands cannot currently be used together.</dd>
|
|
<dt><em>Fix tfmc temperature must be > 0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix thermal/conductivity swap value must be positive</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix tmd must come after integration fixes</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Fix ttm electron temperatures must be > 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ttm electronic_density must be > 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ttm electronic_specific_heat must be > 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ttm electronic_thermal_conductivity must be >= 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ttm gamma_p must be > 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ttm gamma_s must be >= 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ttm number of nodes must be > 0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix ttm v_0 must be >= 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix used in compute chunk/atom not computed at compatible time</em></dt>
|
|
<dd>The chunk/atom compute cannot query the output of the fix on a timestep
|
|
it is needed.</dd>
|
|
<dt><em>Fix used in compute reduce not computed at compatible time</em></dt>
|
|
<dd>Fixes generate their values on specific timesteps. Compute reduce is
|
|
requesting a value on a non-allowed timestep.</dd>
|
|
<dt><em>Fix used in compute slice not computed at compatible time</em></dt>
|
|
<dd>Fixes generate their values on specific timesteps. Compute slice is
|
|
requesting a value on a non-allowed timestep.</dd>
|
|
<dt><em>Fix vector cannot set output array intensive/extensive from these inputs</em></dt>
|
|
<dd>The inputs to the command have conflicting intensive/extensive attributes.
|
|
You need to use more than one fix vector command.</dd>
|
|
<dt><em>Fix vector compute does not calculate a scalar</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix vector compute does not calculate a vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix vector compute vector is accessed out-of-range</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix vector fix does not calculate a scalar</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix vector fix does not calculate a vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix vector fix vector is accessed out-of-range</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix vector variable is not equal-style variable</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix viscosity swap value must be positive</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix viscosity vtarget value must be positive</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix wall cutoff <= 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix wall/colloid requires atom style sphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix wall/colloid requires extended particles</em></dt>
|
|
<dd>One of the particles has radius 0.0.</dd>
|
|
<dt><em>Fix wall/gran is incompatible with Pair style</em></dt>
|
|
<dd>Must use a granular pair style to define the parameters needed for
|
|
this fix.</dd>
|
|
<dt><em>Fix wall/gran requires atom style sphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix wall/piston command only available at zlo</em></dt>
|
|
<dd>The face keyword must be zlo.</dd>
|
|
<dt><em>Fix wall/region colloid requires atom style sphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix wall/region colloid requires extended particles</em></dt>
|
|
<dd>One of the particles has radius 0.0.</dd>
|
|
<dt><em>Fix wall/region cutoff <= 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix_modify pressure ID does not compute pressure</em></dt>
|
|
<dd>The compute ID assigned to the fix must compute pressure.</dd>
|
|
<dt><em>Fix_modify temperature ID does not compute temperature</em></dt>
|
|
<dd>The compute ID assigned to the fix must compute temperature.</dd>
|
|
<dt><em>For triclinic deformation, specified target stress must be hydrostatic</em></dt>
|
|
<dd>Triclinic pressure control is allowed using the tri keyword, but
|
|
non-hydrostatic pressure control can not be used in this case.</dd>
|
|
<dt><em>Found no restart file matching pattern</em></dt>
|
|
<dd>When using a “*” in the restart file name, no matching file was found.</dd>
|
|
<dt><em>GPU library not compiled for this accelerator</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>GPU package does not (yet) work with atom_style template</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>GPU particle split must be set to 1 for this pair style.</em></dt>
|
|
<dd>For this pair style, you cannot run part of the force calculation on
|
|
the host. See the package command.</dd>
|
|
<dt><em>GPU split param must be positive for hybrid pair styles</em></dt>
|
|
<dd>See the package gpu command.</dd>
|
|
<dt><em>Ghost velocity forward comm not yet implemented with Kokkos</em></dt>
|
|
<dd>This is a current restriction.</dd>
|
|
<dt><em>Gmask function in equal-style variable formula</em></dt>
|
|
<dd>Gmask is per-atom operation.</dd>
|
|
<dt><em>Gravity changed since fix pour was created</em></dt>
|
|
<dd>The gravity vector defined by fix gravity must be static.</dd>
|
|
<dt><em>Gravity must point in -y to use with fix pour in 2d</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Gravity must point in -z to use with fix pour in 3d</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Grmask function in equal-style variable formula</em></dt>
|
|
<dd>Grmask is per-atom operation.</dd>
|
|
<dt><em>Group ID does not exist</em></dt>
|
|
<dd>A group ID used in the group command does not exist.</dd>
|
|
<dt><em>Group ID in variable formula does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Group all cannot be made dynamic</em></dt>
|
|
<dd>This operation is not allowed.</dd>
|
|
<dt><em>Group command before simulation box is defined</em></dt>
|
|
<dd>The group command cannot be used before a read_data, read_restart, or
|
|
create_box command.</dd>
|
|
<dt><em>Group dynamic cannot reference itself</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Group dynamic parent group cannot be dynamic</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Group dynamic parent group does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Group region ID does not exist</em></dt>
|
|
<dd>A region ID used in the group command does not exist.</dd>
|
|
<dt><em>If read_dump purges it cannot replace or trim</em></dt>
|
|
<dd>These operations are not compatible. See the read_dump doc
|
|
page for details.</dd>
|
|
<dt><em>Illegal ... command</em></dt>
|
|
<dd>Self-explanatory. Check the input script syntax and compare to the
|
|
documentation for the command. You can use -echo screen as a
|
|
command-line option when running LAMMPS to see the offending line.</dd>
|
|
<dt><em>Illegal COMB parameter</em></dt>
|
|
<dd>One or more of the coefficients defined in the potential file is
|
|
invalid.</dd>
|
|
<dt><em>Illegal COMB3 parameter</em></dt>
|
|
<dd>One or more of the coefficients defined in the potential file is
|
|
invalid.</dd>
|
|
<dt><em>Illegal Stillinger-Weber parameter</em></dt>
|
|
<dd>One or more of the coefficients defined in the potential file is
|
|
invalid.</dd>
|
|
<dt><em>Illegal Tersoff parameter</em></dt>
|
|
<dd>One or more of the coefficients defined in the potential file is
|
|
invalid.</dd>
|
|
<dt><em>Illegal compute voronoi/atom command (occupation and (surface or edges))</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Illegal coul/streitz parameter</em></dt>
|
|
<dd>One or more of the coefficients defined in the potential file is
|
|
invalid.</dd>
|
|
<dt><em>Illegal dump_modify sfactor value (must be > 0.0)</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Illegal dump_modify tfactor value (must be > 0.0)</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Illegal fix gcmc gas mass <= 0</em></dt>
|
|
<dd>The computed mass of the designated gas molecule or atom type was less
|
|
than or equal to zero.</dd>
|
|
<dt><em>Illegal fix tfmc random seed</em></dt>
|
|
<dd>Seeds can only be nonzero positive integers.</dd>
|
|
<dt><em>Illegal fix wall/piston velocity</em></dt>
|
|
<dd>The piston velocity must be positive.</dd>
|
|
<dt><em>Illegal integrate style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Illegal nb3b/harmonic parameter</em></dt>
|
|
<dd>One or more of the coefficients defined in the potential file is
|
|
invalid.</dd>
|
|
<dt><em>Illegal number of angle table entries</em></dt>
|
|
<dd>There must be at least 2 table entries.</dd>
|
|
<dt><em>Illegal number of bond table entries</em></dt>
|
|
<dd>There must be at least 2 table entries.</dd>
|
|
<dt><em>Illegal number of pair table entries</em></dt>
|
|
<dd>There must be at least 2 table entries.</dd>
|
|
<dt><em>Illegal simulation box</em></dt>
|
|
<dd>The lower bound of the simulation box is greater than the upper bound.</dd>
|
|
<dt><em>Imageint setting in lmptype.h is invalid</em></dt>
|
|
<dd>Imageint must be as large or larger than smallint.</dd>
|
|
<dt><em>Imageint setting in lmptype.h is not compatible</em></dt>
|
|
<dd>Format of imageint stored in restart file is not consistent with
|
|
LAMMPS version you are running. See the settings in src/lmptype.h</dd>
|
|
<dt><em>Improper atom missing in delete_bonds</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Improper atom missing in set command</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Improper atoms %d %d %d %d missing on proc %d at step %ld</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Improper atoms missing on proc %d at step %ld</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Improper coeff for hybrid has invalid style</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Improper coeffs are not set</em></dt>
|
|
<dd>No improper coefficients have been assigned in the data file or via
|
|
the improper_coeff command.</dd>
|
|
<dt><em>Improper style hybrid cannot have hybrid as an argument</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Improper style hybrid cannot have none as an argument</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Improper style hybrid cannot use same improper style twice</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Improper_coeff command before improper_style is defined</em></dt>
|
|
<dd>Coefficients cannot be set in the data file or via the improper_coeff
|
|
command until an improper_style has been assigned.</dd>
|
|
<dt><em>Improper_coeff command before simulation box is defined</em></dt>
|
|
<dd>The improper_coeff command cannot be used before a read_data,
|
|
read_restart, or create_box command.</dd>
|
|
<dt><em>Improper_coeff command when no impropers allowed</em></dt>
|
|
<dd>The chosen atom style does not allow for impropers to be defined.</dd>
|
|
<dt><em>Improper_style command when no impropers allowed</em></dt>
|
|
<dd>The chosen atom style does not allow for impropers to be defined.</dd>
|
|
<dt><em>Impropers assigned incorrectly</em></dt>
|
|
<dd>Impropers read in from the data file were not assigned correctly to
|
|
atoms. This means there is something invalid about the topology
|
|
definitions.</dd>
|
|
<dt><em>Impropers defined but no improper types</em></dt>
|
|
<dd>The data file header lists improper but no improper types.</dd>
|
|
<dt><em>Incomplete use of variables in create_atoms command</em></dt>
|
|
<dd>The var and set options must be used together.</dd>
|
|
<dt><em>Inconsistent iparam/jparam values in fix bond/create command</em></dt>
|
|
<dd>If itype and jtype are the same, then their maxbond and newtype
|
|
settings must also be the same.</dd>
|
|
<dt><em>Inconsistent line segment in data file</em></dt>
|
|
<dd>The end points of the line segment are not equal distances from the
|
|
center point which is the atom coordinate.</dd>
|
|
<dt><em>Inconsistent triangle in data file</em></dt>
|
|
<dd>The centroid of the triangle as defined by the corner points is not
|
|
the atom coordinate.</dd>
|
|
<dt><em>Inconsistent use of finite-size particles by molecule template molecules</em></dt>
|
|
<dd>Not all of the molecules define a radius for their constituent
|
|
particles.</dd>
|
|
<dt><em>Incorrect # of floating-point values in Bodies section of data file</em></dt>
|
|
<dd>See doc page for body style.</dd>
|
|
<dt><em>Incorrect # of integer values in Bodies section of data file</em></dt>
|
|
<dd>See doc page for body style.</dd>
|
|
<dt><em>Incorrect %s format in data file</em></dt>
|
|
<dd>A section of the data file being read by fix property/atom does
|
|
not have the correct number of values per line.</dd>
|
|
<dt><em>Incorrect SNAP parameter file</em></dt>
|
|
<dd>The file cannot be parsed correctly, check its internal syntax.</dd>
|
|
<dt><em>Incorrect args for angle coefficients</em></dt>
|
|
<dd>Self-explanatory. Check the input script or data file.</dd>
|
|
<dt><em>Incorrect args for bond coefficients</em></dt>
|
|
<dd>Self-explanatory. Check the input script or data file.</dd>
|
|
<dt><em>Incorrect args for dihedral coefficients</em></dt>
|
|
<dd>Self-explanatory. Check the input script or data file.</dd>
|
|
<dt><em>Incorrect args for improper coefficients</em></dt>
|
|
<dd>Self-explanatory. Check the input script or data file.</dd>
|
|
<dt><em>Incorrect args for pair coefficients</em></dt>
|
|
<dd>Self-explanatory. Check the input script or data file.</dd>
|
|
<dt><em>Incorrect args in pair_style command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Incorrect atom format in data file</em></dt>
|
|
<dd>Number of values per atom line in the data file is not consistent with
|
|
the atom style.</dd>
|
|
<dt><em>Incorrect atom format in neb file</em></dt>
|
|
<dd>The number of fields per line is not what expected.</dd>
|
|
<dt><em>Incorrect bonus data format in data file</em></dt>
|
|
<dd>See the read_data doc page for a description of how various kinds of
|
|
bonus data must be formatted for certain atom styles.</dd>
|
|
<dt><em>Incorrect boundaries with slab Ewald</em></dt>
|
|
<dd>Must have periodic x,y dimensions and non-periodic z dimension to use
|
|
2d slab option with Ewald.</dd>
|
|
<dt><em>Incorrect boundaries with slab EwaldDisp</em></dt>
|
|
<dd>Must have periodic x,y dimensions and non-periodic z dimension to use
|
|
2d slab option with Ewald.</dd>
|
|
<dt><em>Incorrect boundaries with slab PPPM</em></dt>
|
|
<dd>Must have periodic x,y dimensions and non-periodic z dimension to use
|
|
2d slab option with PPPM.</dd>
|
|
<dt><em>Incorrect boundaries with slab PPPMDisp</em></dt>
|
|
<dd>Must have periodic x,y dimensions and non-periodic z dimension to use
|
|
2d slab option with pppm/disp.</dd>
|
|
<dt><em>Incorrect element names in ADP potential file</em></dt>
|
|
<dd>The element names in the ADP file do not match those requested.</dd>
|
|
<dt><em>Incorrect element names in EAM potential file</em></dt>
|
|
<dd>The element names in the EAM file do not match those requested.</dd>
|
|
<dt><em>Incorrect format in COMB potential file</em></dt>
|
|
<dd>Incorrect number of words per line in the potential file.</dd>
|
|
<dt><em>Incorrect format in COMB3 potential file</em></dt>
|
|
<dd>Incorrect number of words per line in the potential file.</dd>
|
|
<dt><em>Incorrect format in MEAM potential file</em></dt>
|
|
<dd>Incorrect number of words per line in the potential file.</dd>
|
|
<dt><em>Incorrect format in SNAP coefficient file</em></dt>
|
|
<dd>Incorrect number of words per line in the coefficient file.</dd>
|
|
<dt><em>Incorrect format in SNAP parameter file</em></dt>
|
|
<dd>Incorrect number of words per line in the parameter file.</dd>
|
|
<dt><em>Incorrect format in Stillinger-Weber potential file</em></dt>
|
|
<dd>Incorrect number of words per line in the potential file.</dd>
|
|
<dt><em>Incorrect format in TMD target file</em></dt>
|
|
<dd>Format of file read by fix tmd command is incorrect.</dd>
|
|
<dt><em>Incorrect format in Tersoff potential file</em></dt>
|
|
<dd>Incorrect number of words per line in the potential file.</dd>
|
|
<dt><em>Incorrect format in coul/streitz potential file</em></dt>
|
|
<dd>Incorrect number of words per line in the potential file.</dd>
|
|
<dt><em>Incorrect format in nb3b/harmonic potential file</em></dt>
|
|
<dd>Incorrect number of words per line in the potential file.</dd>
|
|
<dt><em>Incorrect integer value in Bodies section of data file</em></dt>
|
|
<dd>See doc page for body style.</dd>
|
|
<dt><em>Incorrect multiplicity arg for dihedral coefficients</em></dt>
|
|
<dd>Self-explanatory. Check the input script or data file.</dd>
|
|
<dt><em>Incorrect rigid body format in fix rigid file</em></dt>
|
|
<dd>The number of fields per line is not what expected.</dd>
|
|
<dt><em>Incorrect rigid body format in fix rigid/small file</em></dt>
|
|
<dd>The number of fields per line is not what expected.</dd>
|
|
<dt><em>Incorrect sign arg for dihedral coefficients</em></dt>
|
|
<dd>Self-explanatory. Check the input script or data file.</dd>
|
|
<dt><em>Incorrect velocity format in data file</em></dt>
|
|
<dd>Each atom style defines a format for the Velocity section
|
|
of the data file. The read-in lines do not match.</dd>
|
|
<dt><em>Incorrect weight arg for dihedral coefficients</em></dt>
|
|
<dd>Self-explanatory. Check the input script or data file.</dd>
|
|
<dt><em>Index between variable brackets must be positive</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Indexed per-atom vector in variable formula without atom map</em></dt>
|
|
<dd>Accessing a value from an atom vector requires the ability to lookup
|
|
an atom index, which is provided by an atom map. An atom map does not
|
|
exist (by default) for non-molecular problems. Using the atom_modify
|
|
map command will force an atom map to be created.</dd>
|
|
<dt><em>Initial temperatures not all set in fix ttm</em></dt>
|
|
<dd>Self-explantory.</dd>
|
|
<dt><em>Input line quote not followed by whitespace</em></dt>
|
|
<dd>An end quote must be followed by whitespace.</dd>
|
|
<dt><em>Insertion region extends outside simulation box</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Insufficient Jacobi rotations for POEMS body</em></dt>
|
|
<dd>Eigensolve for rigid body was not sufficiently accurate.</dd>
|
|
<dt><em>Insufficient Jacobi rotations for body nparticle</em></dt>
|
|
<dd>Eigensolve for rigid body was not sufficiently accurate.</dd>
|
|
<dt><em>Insufficient Jacobi rotations for rigid body</em></dt>
|
|
<dd>Eigensolve for rigid body was not sufficiently accurate.</dd>
|
|
<dt><em>Insufficient Jacobi rotations for rigid molecule</em></dt>
|
|
<dd>Eigensolve for rigid body was not sufficiently accurate.</dd>
|
|
<dt><em>Insufficient Jacobi rotations for triangle</em></dt>
|
|
<dd>The calculation of the intertia tensor of the triangle failed. This
|
|
should not happen if it is a reasonably shaped triangle.</dd>
|
|
<dt><em>Insufficient memory on accelerator</em></dt>
|
|
<dd>There is insufficient memory on one of the devices specified for the gpu
|
|
package</dd>
|
|
<dt><em>Internal error in atom_style body</em></dt>
|
|
<dd>This error should not occur. Contact the developers.</dd>
|
|
<dt><em>Invalid -reorder N value</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid Boolean syntax in if command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid Kokkos command-line args</em></dt>
|
|
<dd>Self-explanatory. See Section 2.7 of the manual for details.</dd>
|
|
<dt><em>Invalid LAMMPS restart file</em></dt>
|
|
<dd>The file does not appear to be a LAMMPS restart file since
|
|
it doesn’t contain the correct magic string at the beginning.</dd>
|
|
<dt><em>Invalid REAX atom type</em></dt>
|
|
<dd>There is a mis-match between LAMMPS atom types and the elements
|
|
listed in the ReaxFF force field file.</dd>
|
|
<dt><em>Invalid angle table length</em></dt>
|
|
<dd>Length must be 2 or greater.</dd>
|
|
<dt><em>Invalid angle type in Angles section of data file</em></dt>
|
|
<dd>Angle type must be positive integer and within range of specified angle
|
|
types.</dd>
|
|
<dt><em>Invalid angle type in Angles section of molecule file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid angle type index for fix shake</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid args for non-hybrid pair coefficients</em></dt>
|
|
<dd>“NULL” is only supported in pair_coeff calls when using pair hybrid</dd>
|
|
<dt><em>Invalid argument to factorial %d</em></dt>
|
|
<dd>N must be >= 0 and <= 167, otherwise the factorial result is too
|
|
large.</dd>
|
|
<dt><em>Invalid atom ID in %s section of data file</em></dt>
|
|
<dd>An atom in a section of the data file being read by fix property/atom
|
|
has an invalid atom ID that is <= 0 or > the maximum existing atom ID.</dd>
|
|
<dt><em>Invalid atom ID in Angles section of data file</em></dt>
|
|
<dd>Atom IDs must be positive integers and within range of defined
|
|
atoms.</dd>
|
|
<dt><em>Invalid atom ID in Angles section of molecule file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid atom ID in Atoms section of data file</em></dt>
|
|
<dd>Atom IDs must be positive integers.</dd>
|
|
<dt><em>Invalid atom ID in Bodies section of data file</em></dt>
|
|
<dd>Atom IDs must be positive integers and within range of defined
|
|
atoms.</dd>
|
|
<dt><em>Invalid atom ID in Bonds section of data file</em></dt>
|
|
<dd>Atom IDs must be positive integers and within range of defined
|
|
atoms.</dd>
|
|
<dt><em>Invalid atom ID in Bonds section of molecule file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid atom ID in Bonus section of data file</em></dt>
|
|
<dd>Atom IDs must be positive integers and within range of defined
|
|
atoms.</dd>
|
|
<dt><em>Invalid atom ID in Dihedrals section of data file</em></dt>
|
|
<dd>Atom IDs must be positive integers and within range of defined
|
|
atoms.</dd>
|
|
<dt><em>Invalid atom ID in Impropers section of data file</em></dt>
|
|
<dd>Atom IDs must be positive integers and within range of defined
|
|
atoms.</dd>
|
|
<dt><em>Invalid atom ID in Velocities section of data file</em></dt>
|
|
<dd>Atom IDs must be positive integers and within range of defined
|
|
atoms.</dd>
|
|
<dt><em>Invalid atom ID in dihedrals section of molecule file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid atom ID in impropers section of molecule file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid atom ID in variable file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid atom IDs in neb file</em></dt>
|
|
<dd>An ID in the file was not found in the system.</dd>
|
|
<dt><em>Invalid atom diameter in molecule file</em></dt>
|
|
<dd>Diameters must be >= 0.0.</dd>
|
|
<dt><em>Invalid atom mass for fix shake</em></dt>
|
|
<dd>Mass specified in fix shake command must be > 0.0.</dd>
|
|
<dt><em>Invalid atom mass in molecule file</em></dt>
|
|
<dd>Masses must be > 0.0.</dd>
|
|
<dt><em>Invalid atom type in Atoms section of data file</em></dt>
|
|
<dd>Atom types must range from 1 to specified # of types.</dd>
|
|
<dt><em>Invalid atom type in create_atoms command</em></dt>
|
|
<dd>The create_box command specified the range of valid atom types.
|
|
An invalid type is being requested.</dd>
|
|
<dt><em>Invalid atom type in create_atoms mol command</em></dt>
|
|
<dd>The atom types in the defined molecule are added to the value
|
|
specified in the create_atoms command, as an offset. The final value
|
|
for each atom must be between 1 to N, where N is the number of atom
|
|
types.</dd>
|
|
<dt><em>Invalid atom type in fix atom/swap command</em></dt>
|
|
<dd>The atom type specified in the atom/swap command does not exist.</dd>
|
|
<dt><em>Invalid atom type in fix bond/create command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid atom type in fix deposit command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid atom type in fix deposit mol command</em></dt>
|
|
<dd>The atom types in the defined molecule are added to the value
|
|
specified in the create_atoms command, as an offset. The final value
|
|
for each atom must be between 1 to N, where N is the number of atom
|
|
types.</dd>
|
|
<dt><em>Invalid atom type in fix gcmc command</em></dt>
|
|
<dd>The atom type specified in the gcmc command does not exist.</dd>
|
|
<dt><em>Invalid atom type in fix gcmc mol command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid atom type in fix pour command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid atom type in fix pour mol command</em></dt>
|
|
<dd>The atom types in the defined molecule are added to the value
|
|
specified in the create_atoms command, as an offset. The final value
|
|
for each atom must be between 1 to N, where N is the number of atom
|
|
types.</dd>
|
|
<dt><em>Invalid atom type in molecule file</em></dt>
|
|
<dd>Atom types must range from 1 to specified # of types.</dd>
|
|
<dt><em>Invalid atom type in neighbor exclusion list</em></dt>
|
|
<dd>Atom types must range from 1 to Ntypes inclusive.</dd>
|
|
<dt><em>Invalid atom type index for fix shake</em></dt>
|
|
<dd>Atom types must range from 1 to Ntypes inclusive.</dd>
|
|
<dt><em>Invalid atom types in pair_write command</em></dt>
|
|
<dd>Atom types must range from 1 to Ntypes inclusive.</dd>
|
|
<dt><em>Invalid atom vector in variable formula</em></dt>
|
|
<dd>The atom vector is not recognized.</dd>
|
|
<dt><em>Invalid atom_style body command</em></dt>
|
|
<dd>No body style argument was provided.</dd>
|
|
<dt><em>Invalid atom_style command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid attribute in dump custom command</em></dt>
|
|
<dd>Self-explantory.</dd>
|
|
<dt><em>Invalid attribute in dump local command</em></dt>
|
|
<dd>Self-explantory.</dd>
|
|
<dt><em>Invalid attribute in dump modify command</em></dt>
|
|
<dd>Self-explantory.</dd>
|
|
<dt><em>Invalid basis setting in create_atoms command</em></dt>
|
|
<dd>The basis index must be between 1 to N where N is the number of basis
|
|
atoms in the lattice. The type index must be between 1 to N where N
|
|
is the number of atom types.</dd>
|
|
<dt><em>Invalid basis setting in fix append/atoms command</em></dt>
|
|
<dd>The basis index must be between 1 to N where N is the number of basis
|
|
atoms in the lattice. The type index must be between 1 to N where N
|
|
is the number of atom types.</dd>
|
|
<dt><em>Invalid bin bounds in compute chunk/atom</em></dt>
|
|
<dd>The lo/hi values are inconsistent.</dd>
|
|
<dt><em>Invalid bin bounds in fix ave/spatial</em></dt>
|
|
<dd>The lo/hi values are inconsistent.</dd>
|
|
<dt><em>Invalid body nparticle command</em></dt>
|
|
<dd>Arguments in atom-style command are not correct.</dd>
|
|
<dt><em>Invalid bond table length</em></dt>
|
|
<dd>Length must be 2 or greater.</dd>
|
|
<dt><em>Invalid bond type in Bonds section of data file</em></dt>
|
|
<dd>Bond type must be positive integer and within range of specified bond
|
|
types.</dd>
|
|
<dt><em>Invalid bond type in Bonds section of molecule file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid bond type in create_bonds command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid bond type in fix bond/break command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid bond type in fix bond/create command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid bond type index for fix shake</em></dt>
|
|
<dd>Self-explanatory. Check the fix shake command in the input script.</dd>
|
|
<dt><em>Invalid coeffs for this dihedral style</em></dt>
|
|
<dd>Cannot set class 2 coeffs in data file for this dihedral style.</dd>
|
|
<dt><em>Invalid color in dump_modify command</em></dt>
|
|
<dd>The specified color name was not in the list of recognized colors.
|
|
See the dump_modify doc page.</dd>
|
|
<dt><em>Invalid color map min/max values</em></dt>
|
|
<dd>The min/max values are not consistent with either each other or
|
|
with values in the color map.</dd>
|
|
<dt><em>Invalid command-line argument</em></dt>
|
|
<dd>One or more command-line arguments is invalid. Check the syntax of
|
|
the command you are using to launch LAMMPS.</dd>
|
|
<dt><em>Invalid compute ID in variable formula</em></dt>
|
|
<dd>The compute is not recognized.</dd>
|
|
<dt><em>Invalid create_atoms rotation vector for 2d model</em></dt>
|
|
<dd>The rotation vector can only have a z component.</dd>
|
|
<dt><em>Invalid custom OpenCL parameter string.</em></dt>
|
|
<dd>There are not enough or too many parameters in the custom string for package
|
|
GPU.</dd>
|
|
<dt><em>Invalid cutoff in comm_modify command</em></dt>
|
|
<dd>Specified cutoff must be >= 0.0.</dd>
|
|
<dt><em>Invalid cutoffs in pair_write command</em></dt>
|
|
<dd>Inner cutoff must be larger than 0.0 and less than outer cutoff.</dd>
|
|
<dt><em>Invalid d1 or d2 value for pair colloid coeff</em></dt>
|
|
<dd>Neither d1 or d2 can be < 0.</dd>
|
|
<dt><em>Invalid data file section: Angle Coeffs</em></dt>
|
|
<dd>Atom style does not allow angles.</dd>
|
|
<dt><em>Invalid data file section: AngleAngle Coeffs</em></dt>
|
|
<dd>Atom style does not allow impropers.</dd>
|
|
<dt><em>Invalid data file section: AngleAngleTorsion Coeffs</em></dt>
|
|
<dd>Atom style does not allow dihedrals.</dd>
|
|
<dt><em>Invalid data file section: AngleTorsion Coeffs</em></dt>
|
|
<dd>Atom style does not allow dihedrals.</dd>
|
|
<dt><em>Invalid data file section: Angles</em></dt>
|
|
<dd>Atom style does not allow angles.</dd>
|
|
<dt><em>Invalid data file section: Bodies</em></dt>
|
|
<dd>Atom style does not allow bodies.</dd>
|
|
<dt><em>Invalid data file section: Bond Coeffs</em></dt>
|
|
<dd>Atom style does not allow bonds.</dd>
|
|
<dt><em>Invalid data file section: BondAngle Coeffs</em></dt>
|
|
<dd>Atom style does not allow angles.</dd>
|
|
<dt><em>Invalid data file section: BondBond Coeffs</em></dt>
|
|
<dd>Atom style does not allow angles.</dd>
|
|
<dt><em>Invalid data file section: BondBond13 Coeffs</em></dt>
|
|
<dd>Atom style does not allow dihedrals.</dd>
|
|
<dt><em>Invalid data file section: Bonds</em></dt>
|
|
<dd>Atom style does not allow bonds.</dd>
|
|
<dt><em>Invalid data file section: Dihedral Coeffs</em></dt>
|
|
<dd>Atom style does not allow dihedrals.</dd>
|
|
<dt><em>Invalid data file section: Dihedrals</em></dt>
|
|
<dd>Atom style does not allow dihedrals.</dd>
|
|
<dt><em>Invalid data file section: Ellipsoids</em></dt>
|
|
<dd>Atom style does not allow ellipsoids.</dd>
|
|
<dt><em>Invalid data file section: EndBondTorsion Coeffs</em></dt>
|
|
<dd>Atom style does not allow dihedrals.</dd>
|
|
<dt><em>Invalid data file section: Improper Coeffs</em></dt>
|
|
<dd>Atom style does not allow impropers.</dd>
|
|
<dt><em>Invalid data file section: Impropers</em></dt>
|
|
<dd>Atom style does not allow impropers.</dd>
|
|
<dt><em>Invalid data file section: Lines</em></dt>
|
|
<dd>Atom style does not allow lines.</dd>
|
|
<dt><em>Invalid data file section: MiddleBondTorsion Coeffs</em></dt>
|
|
<dd>Atom style does not allow dihedrals.</dd>
|
|
<dt><em>Invalid data file section: Triangles</em></dt>
|
|
<dd>Atom style does not allow triangles.</dd>
|
|
<dt><em>Invalid delta_conf in tad command</em></dt>
|
|
<dd>The value must be between 0 and 1 inclusive.</dd>
|
|
<dt><em>Invalid density in Atoms section of data file</em></dt>
|
|
<dd>Density value cannot be <= 0.0.</dd>
|
|
<dt><em>Invalid density in set command</em></dt>
|
|
<dd>Density must be > 0.0.</dd>
|
|
<dt><em>Invalid diameter in set command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid dihedral type in Dihedrals section of data file</em></dt>
|
|
<dd>Dihedral type must be positive integer and within range of specified
|
|
dihedral types.</dd>
|
|
<dt><em>Invalid dihedral type in dihedrals section of molecule file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid dipole length in set command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid displace_atoms rotate axis for 2d</em></dt>
|
|
<dd>Axis must be in z direction.</dd>
|
|
<dt><em>Invalid dump dcd filename</em></dt>
|
|
<dd>Filenames used with the dump dcd style cannot be binary or compressed
|
|
or cause multiple files to be written.</dd>
|
|
<dt><em>Invalid dump frequency</em></dt>
|
|
<dd>Dump frequency must be 1 or greater.</dd>
|
|
<dt><em>Invalid dump image element name</em></dt>
|
|
<dd>The specified element name was not in the standard list of elements.
|
|
See the dump_modify doc page.</dd>
|
|
<dt><em>Invalid dump image filename</em></dt>
|
|
<dd>The file produced by dump image cannot be binary and must
|
|
be for a single processor.</dd>
|
|
<dt><em>Invalid dump image persp value</em></dt>
|
|
<dd>Persp value must be >= 0.0.</dd>
|
|
<dt><em>Invalid dump image theta value</em></dt>
|
|
<dd>Theta must be between 0.0 and 180.0 inclusive.</dd>
|
|
<dt><em>Invalid dump image zoom value</em></dt>
|
|
<dd>Zoom value must be > 0.0.</dd>
|
|
<dt><em>Invalid dump movie filename</em></dt>
|
|
<dd>The file produced by dump movie cannot be binary or compressed
|
|
and must be a single file for a single processor.</dd>
|
|
<dt><em>Invalid dump xtc filename</em></dt>
|
|
<dd>Filenames used with the dump xtc style cannot be binary or compressed
|
|
or cause multiple files to be written.</dd>
|
|
<dt><em>Invalid dump xyz filename</em></dt>
|
|
<dd>Filenames used with the dump xyz style cannot be binary or cause files
|
|
to be written by each processor.</dd>
|
|
<dt><em>Invalid dump_modify threshhold operator</em></dt>
|
|
<dd>Operator keyword used for threshold specification in not recognized.</dd>
|
|
<dt><em>Invalid entry in -reorder file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid fix ID in variable formula</em></dt>
|
|
<dd>The fix is not recognized.</dd>
|
|
<dt><em>Invalid fix ave/time off column</em></dt>
|
|
<dd>Self-explantory.</dd>
|
|
<dt><em>Invalid fix box/relax command for a 2d simulation</em></dt>
|
|
<dd>Fix box/relax styles involving the z dimension cannot be used in
|
|
a 2d simulation.</dd>
|
|
<dt><em>Invalid fix box/relax command pressure settings</em></dt>
|
|
<dd>If multiple dimensions are coupled, those dimensions must be specified.</dd>
|
|
<dt><em>Invalid fix box/relax pressure settings</em></dt>
|
|
<dd>Settings for coupled dimensions must be the same.</dd>
|
|
<dt><em>Invalid fix nvt/npt/nph command for a 2d simulation</em></dt>
|
|
<dd>Cannot control z dimension in a 2d model.</dd>
|
|
<dt><em>Invalid fix nvt/npt/nph command pressure settings</em></dt>
|
|
<dd>If multiple dimensions are coupled, those dimensions must be
|
|
specified.</dd>
|
|
<dt><em>Invalid fix nvt/npt/nph pressure settings</em></dt>
|
|
<dd>Settings for coupled dimensions must be the same.</dd>
|
|
<dt><em>Invalid fix press/berendsen for a 2d simulation</em></dt>
|
|
<dd>The z component of pressure cannot be controlled for a 2d model.</dd>
|
|
<dt><em>Invalid fix press/berendsen pressure settings</em></dt>
|
|
<dd>Settings for coupled dimensions must be the same.</dd>
|
|
<dt><em>Invalid fix qeq parameter file</em></dt>
|
|
<dd>Element index > number of atom types.</dd>
|
|
<dt><em>Invalid fix rigid npt/nph command for a 2d simulation</em></dt>
|
|
<dd>Cannot control z dimension in a 2d model.</dd>
|
|
<dt><em>Invalid fix rigid npt/nph command pressure settings</em></dt>
|
|
<dd>If multiple dimensions are coupled, those dimensions must be
|
|
specified.</dd>
|
|
<dt><em>Invalid fix rigid/small npt/nph command for a 2d simulation</em></dt>
|
|
<dd>Cannot control z dimension in a 2d model.</dd>
|
|
<dt><em>Invalid fix rigid/small npt/nph command pressure settings</em></dt>
|
|
<dd>If multiple dimensions are coupled, those dimensions must be
|
|
specified.</dd>
|
|
<dt><em>Invalid flag in force field section of restart file</em></dt>
|
|
<dd>Unrecognized entry in restart file.</dd>
|
|
<dt><em>Invalid flag in header section of restart file</em></dt>
|
|
<dd>Unrecognized entry in restart file.</dd>
|
|
<dt><em>Invalid flag in peratom section of restart file</em></dt>
|
|
<dd>The format of this section of the file is not correct.</dd>
|
|
<dt><em>Invalid flag in type arrays section of restart file</em></dt>
|
|
<dd>Unrecognized entry in restart file.</dd>
|
|
<dt><em>Invalid format in Bodies section of data file</em></dt>
|
|
<dd>The specified number of integer or floating point values does not
|
|
appear.</dd>
|
|
<dt><em>Invalid frequency in temper command</em></dt>
|
|
<dd>Nevery must be > 0.</dd>
|
|
<dt><em>Invalid group ID in neigh_modify command</em></dt>
|
|
<dd>A group ID used in the neigh_modify command does not exist.</dd>
|
|
<dt><em>Invalid group function in variable formula</em></dt>
|
|
<dd>Group function is not recognized.</dd>
|
|
<dt><em>Invalid group in comm_modify command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid image up vector</em></dt>
|
|
<dd>Up vector cannot be (0,0,0).</dd>
|
|
<dt><em>Invalid immediate variable</em></dt>
|
|
<dd>Syntax of immediate value is incorrect.</dd>
|
|
<dt><em>Invalid improper type in Impropers section of data file</em></dt>
|
|
<dd>Improper type must be positive integer and within range of specified
|
|
improper types.</dd>
|
|
<dt><em>Invalid improper type in impropers section of molecule file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid index for non-body particles in compute body/local command</em></dt>
|
|
<dd>Only indices 1,2,3 can be used for non-body particles.</dd>
|
|
<dt><em>Invalid index in compute body/local command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid keyword in angle table parameters</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid keyword in bond table parameters</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid keyword in compute angle/local command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid keyword in compute bond/local command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid keyword in compute dihedral/local command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid keyword in compute improper/local command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid keyword in compute pair/local command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid keyword in compute property/atom command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid keyword in compute property/chunk command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid keyword in compute property/local command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid keyword in dump cfg command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid keyword in pair table parameters</em></dt>
|
|
<dd>Keyword used in list of table parameters is not recognized.</dd>
|
|
<dt><em>Invalid length in set command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid mass in set command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid mass line in data file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid mass value</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid math function in variable formula</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid math/group/special function in variable formula</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid option in lattice command for non-custom style</em></dt>
|
|
<dd>Certain lattice keywords are not supported unless the
|
|
lattice style is “custom”.</dd>
|
|
<dt><em>Invalid order of forces within respa levels</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Invalid pair table cutoff</em></dt>
|
|
<dd>Cutoffs in pair_coeff command are not valid with read-in pair table.</dd>
|
|
<dt><em>Invalid pair table length</em></dt>
|
|
<dd>Length of read-in pair table is invalid</dd>
|
|
<dt><em>Invalid param file for fix qeq/shielded</em></dt>
|
|
<dd>Invalid value of gamma.</dd>
|
|
<dt><em>Invalid param file for fix qeq/slater</em></dt>
|
|
<dd>Zeta value is 0.0.</dd>
|
|
<dt><em>Invalid partitions in processors part command</em></dt>
|
|
<dd>Valid partitions are numbered 1 to N and the sender and receiver
|
|
cannot be the same partition.</dd>
|
|
<dt><em>Invalid python command</em></dt>
|
|
<dd>Self-explanatory. Check the input script syntax and compare to the
|
|
documentation for the command. You can use -echo screen as a
|
|
command-line option when running LAMMPS to see the offending line.</dd>
|
|
<dt><em>Invalid radius in Atoms section of data file</em></dt>
|
|
<dd>Radius must be >= 0.0.</dd>
|
|
<dt><em>Invalid random number seed in fix ttm command</em></dt>
|
|
<dd>Random number seed must be > 0.</dd>
|
|
<dt><em>Invalid random number seed in set command</em></dt>
|
|
<dd>Random number seed must be > 0.</dd>
|
|
<dt><em>Invalid replace values in compute reduce</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid rigid body ID in fix rigid file</em></dt>
|
|
<dd>The ID does not match the number of an existing ID of rigid bodies
|
|
that are defined by the fix rigid command.</dd>
|
|
<dt><em>Invalid rigid body ID in fix rigid/small file</em></dt>
|
|
<dd>The ID does not match the number of an existing ID of rigid bodies
|
|
that are defined by the fix rigid/small command.</dd>
|
|
<dt><em>Invalid run command N value</em></dt>
|
|
<dd>The number of timesteps must fit in a 32-bit integer. If you want to
|
|
run for more steps than this, perform multiple shorter runs.</dd>
|
|
<dt><em>Invalid run command start/stop value</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid run command upto value</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid seed for Marsaglia random # generator</em></dt>
|
|
<dd>The initial seed for this random number generator must be a positive
|
|
integer less than or equal to 900 million.</dd>
|
|
<dt><em>Invalid seed for Park random # generator</em></dt>
|
|
<dd>The initial seed for this random number generator must be a positive
|
|
integer.</dd>
|
|
<dt><em>Invalid shake angle type in molecule file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid shake atom in molecule file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid shake bond type in molecule file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid shake flag in molecule file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid shape in Ellipsoids section of data file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid shape in Triangles section of data file</em></dt>
|
|
<dd>Two or more of the triangle corners are duplicate points.</dd>
|
|
<dt><em>Invalid shape in set command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid shear direction for fix wall/gran</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid special atom index in molecule file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid special function in variable formula</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid style in pair_write command</em></dt>
|
|
<dd>Self-explanatory. Check the input script.</dd>
|
|
<dt><em>Invalid syntax in variable formula</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid t_event in prd command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid t_event in tad command</em></dt>
|
|
<dd>The value must be greater than 0.</dd>
|
|
<dt><em>Invalid template atom in Atoms section of data file</em></dt>
|
|
<dd>The atom indices must be between 1 to N, where N is the number of
|
|
atoms in the template molecule the atom belongs to.</dd>
|
|
<dt><em>Invalid template index in Atoms section of data file</em></dt>
|
|
<dd>The template indices must be between 1 to N, where N is the number of
|
|
molecules in the template.</dd>
|
|
<dt><em>Invalid thermo keyword in variable formula</em></dt>
|
|
<dd>The keyword is not recognized.</dd>
|
|
<dt><em>Invalid threads_per_atom specified.</em></dt>
|
|
<dd>For 3-body potentials on the GPU, the threads_per_atom setting cannot be
|
|
greater than 4 for NVIDIA GPUs.</dd>
|
|
<dt><em>Invalid timestep reset for fix ave/atom</em></dt>
|
|
<dd>Resetting the timestep has invalidated the sequence of timesteps this
|
|
fix needs to process.</dd>
|
|
<dt><em>Invalid timestep reset for fix ave/chunk</em></dt>
|
|
<dd>Resetting the timestep has invalidated the sequence of timesteps this
|
|
fix needs to process.</dd>
|
|
<dt><em>Invalid timestep reset for fix ave/correlate</em></dt>
|
|
<dd>Resetting the timestep has invalidated the sequence of timesteps this
|
|
fix needs to process.</dd>
|
|
<dt><em>Invalid timestep reset for fix ave/histo</em></dt>
|
|
<dd>Resetting the timestep has invalidated the sequence of timesteps this
|
|
fix needs to process.</dd>
|
|
<dt><em>Invalid timestep reset for fix ave/spatial</em></dt>
|
|
<dd>Resetting the timestep has invalidated the sequence of timesteps this
|
|
fix needs to process.</dd>
|
|
<dt><em>Invalid timestep reset for fix ave/time</em></dt>
|
|
<dd>Resetting the timestep has invalidated the sequence of timesteps this
|
|
fix needs to process.</dd>
|
|
<dt><em>Invalid tmax in tad command</em></dt>
|
|
<dd>The value must be greater than 0.0.</dd>
|
|
<dt><em>Invalid type for mass set</em></dt>
|
|
<dd>Mass command must set a type from 1-N where N is the number of atom
|
|
types.</dd>
|
|
<dt><em>Invalid use of library file() function</em></dt>
|
|
<dd>This function is called thru the library interface. This
|
|
error should not occur. Contact the developers if it does.</dd>
|
|
<dt><em>Invalid value in set command</em></dt>
|
|
<dd>The value specified for the setting is invalid, likely because it is
|
|
too small or too large.</dd>
|
|
<dt><em>Invalid variable evaluation in variable formula</em></dt>
|
|
<dd>A variable used in a formula could not be evaluated.</dd>
|
|
<dt><em>Invalid variable in next command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invalid variable name</em></dt>
|
|
<dd>Variable name used in an input script line is invalid.</dd>
|
|
<dt><em>Invalid variable name in variable formula</em></dt>
|
|
<dd>Variable name is not recognized.</dd>
|
|
<dt><em>Invalid variable style in special function next</em></dt>
|
|
<dd>Only file-style or atomfile-style variables can be used with next().</dd>
|
|
<dt><em>Invalid variable style with next command</em></dt>
|
|
<dd>Variable styles <em>equal</em> and <em>world</em> cannot be used in a next
|
|
command.</dd>
|
|
<dt><em>Invalid volume in set command</em></dt>
|
|
<dd>Volume must be > 0.0.</dd>
|
|
<dt><em>Invalid wiggle direction for fix wall/gran</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invoked angle equil angle on angle style none</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invoked angle single on angle style none</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invoked bond equil distance on bond style none</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invoked bond single on bond style none</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Invoked pair single on pair style none</em></dt>
|
|
<dd>A command (e.g. a dump) attempted to invoke the single() function on a
|
|
pair style none, which is illegal. You are probably attempting to
|
|
compute per-atom quantities with an undefined pair style.</dd>
|
|
<dt><em>Invoking coulombic in pair style lj/coul requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Invoking coulombic in pair style lj/long/dipole/long requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have these attributes.</dd>
|
|
<dt><em>KIM neighbor iterator exceeded range</em></dt>
|
|
<dd>This should not happen. It likely indicates a bug
|
|
in the KIM implementation of the interatomic potential
|
|
where it is requesting neighbors incorrectly.</dd>
|
|
<dt><em>KOKKOS package does not yet support comm_style tiled</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>KOKKOS package requires a kokkos enabled atom_style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>KSpace accuracy must be > 0</em></dt>
|
|
<dd>The kspace accuracy designated in the input must be greater than zero.</dd>
|
|
<dt><em>KSpace accuracy too large to estimate G vector</em></dt>
|
|
<dd>Reduce the accuracy request or specify gwald explicitly
|
|
via the kspace_modify command.</dd>
|
|
<dt><em>KSpace accuracy too low</em></dt>
|
|
<dd>Requested accuracy must be less than 1.0.</dd>
|
|
<dt><em>KSpace solver requires a pair style</em></dt>
|
|
<dd>No pair style is defined.</dd>
|
|
<dt><em>KSpace style does not yet support triclinic geometries</em></dt>
|
|
<dd>The specified kspace style does not allow for non-orthogonal
|
|
simulation boxes.</dd>
|
|
<dt><em>KSpace style has not yet been set</em></dt>
|
|
<dd>Cannot use kspace_modify command until a kspace style is set.</dd>
|
|
<dt><em>KSpace style is incompatible with Pair style</em></dt>
|
|
<dd>Setting a kspace style requires that a pair style with matching
|
|
long-range Coulombic or dispersion components be used.</dd>
|
|
<dt><em>Keyword %s in MEAM parameter file not recognized</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Kspace style does not support compute group/group</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Kspace style pppm/disp/tip4p requires newton on</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Kspace style pppm/tip4p requires newton on</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Kspace style requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have these attributes.</dd>
|
|
<dt><em>Kspace_modify eigtol must be smaller than one</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>LAMMPS is not built with Python embedded</em></dt>
|
|
<dd>This is done by including the PYTHON package before LAMMPS is built.
|
|
This is required to use python-style variables.</dd>
|
|
<dt><em>LAMMPS unit_style lj not supported by KIM models</em></dt>
|
|
<dd>Self-explanatory. Check the input script or data file.</dd>
|
|
<dt><em>LJ6 off not supported in pair_style buck/long/coul/long</em></dt>
|
|
<dd>Self-exlanatory.</dd>
|
|
<dt><em>Label wasn’t found in input script</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Lattice orient vectors are not orthogonal</em></dt>
|
|
<dd>The three specified lattice orientation vectors must be mutually
|
|
orthogonal.</dd>
|
|
<dt><em>Lattice orient vectors are not right-handed</em></dt>
|
|
<dd>The three specified lattice orientation vectors must create a
|
|
right-handed coordinate system such that a1 cross a2 = a3.</dd>
|
|
<dt><em>Lattice primitive vectors are collinear</em></dt>
|
|
<dd>The specified lattice primitive vectors do not for a unit cell with
|
|
non-zero volume.</dd>
|
|
<dt><em>Lattice settings are not compatible with 2d simulation</em></dt>
|
|
<dd>One or more of the specified lattice vectors has a non-zero z
|
|
component.</dd>
|
|
<dt><em>Lattice spacings are invalid</em></dt>
|
|
<dd>Each x,y,z spacing must be > 0.</dd>
|
|
<dt><em>Lattice style incompatible with simulation dimension</em></dt>
|
|
<dd>2d simulation can use sq, sq2, or hex lattice. 3d simulation can use
|
|
sc, bcc, or fcc lattice.</dd>
|
|
<dt><em>Log of zero/negative value in variable formula</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Lost atoms via balance: original %ld current %ld</em></dt>
|
|
<dd>This should not occur. Report the problem to the developers.</dd>
|
|
<dt><em>Lost atoms: original %ld current %ld</em></dt>
|
|
<dd>Lost atoms are checked for each time thermo output is done. See the
|
|
thermo_modify lost command for options. Lost atoms usually indicate
|
|
bad dynamics, e.g. atoms have been blown far out of the simulation
|
|
box, or moved futher than one processor’s sub-domain away before
|
|
reneighboring.</dd>
|
|
<dt><em>MEAM library error %d</em></dt>
|
|
<dd>A call to the MEAM Fortran library returned an error.</dd>
|
|
<dt><em>MPI_LMP_BIGINT and bigint in lmptype.h are not compatible</em></dt>
|
|
<dd>The size of the MPI datatype does not match the size of a bigint.</dd>
|
|
<dt><em>MPI_LMP_TAGINT and tagint in lmptype.h are not compatible</em></dt>
|
|
<dd>The size of the MPI datatype does not match the size of a tagint.</dd>
|
|
<dt><em>MSM can only currently be used with comm_style brick</em></dt>
|
|
<dd>This is a current restriction in LAMMPS.</dd>
|
|
<dt><em>MSM grid is too large</em></dt>
|
|
<dd>The global MSM grid is larger than OFFSET in one or more dimensions.
|
|
OFFSET is currently set to 16384. You likely need to decrease the
|
|
requested accuracy.</dd>
|
|
<dt><em>MSM order must be 4, 6, 8, or 10</em></dt>
|
|
<dd>This is a limitation of the MSM implementation in LAMMPS:
|
|
the MSM order can only be 4, 6, 8, or 10.</dd>
|
|
<dt><em>Mass command before simulation box is defined</em></dt>
|
|
<dd>The mass command cannot be used before a read_data, read_restart, or
|
|
create_box command.</dd>
|
|
<dt><em>Matrix factorization to split dispersion coefficients failed</em></dt>
|
|
<dd>This should not normally happen. Contact the developers.</dd>
|
|
<dt><em>Min_style command before simulation box is defined</em></dt>
|
|
<dd>The min_style command cannot be used before a read_data, read_restart,
|
|
or create_box command.</dd>
|
|
<dt><em>Minimization could not find thermo_pe compute</em></dt>
|
|
<dd>This compute is created by the thermo command. It must have been
|
|
explicitly deleted by a uncompute command.</dd>
|
|
<dt><em>Minimize command before simulation box is defined</em></dt>
|
|
<dd>The minimize command cannot be used before a read_data, read_restart,
|
|
or create_box command.</dd>
|
|
<dt><em>Mismatched brackets in variable</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Mismatched compute in variable formula</em></dt>
|
|
<dd>A compute is referenced incorrectly or a compute that produces per-atom
|
|
values is used in an equal-style variable formula.</dd>
|
|
<dt><em>Mismatched fix in variable formula</em></dt>
|
|
<dd>A fix is referenced incorrectly or a fix that produces per-atom
|
|
values is used in an equal-style variable formula.</dd>
|
|
<dt><em>Mismatched variable in variable formula</em></dt>
|
|
<dd>A variable is referenced incorrectly or an atom-style variable that
|
|
produces per-atom values is used in an equal-style variable
|
|
formula.</dd>
|
|
<dt><em>Modulo 0 in variable formula</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Molecule IDs too large for compute chunk/atom</em></dt>
|
|
<dd>The IDs must not be larger than can be stored in a 32-bit integer
|
|
since chunk IDs are 32-bit integers.</dd>
|
|
<dt><em>Molecule file has angles but no nangles setting</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Molecule file has bonds but no nbonds setting</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Molecule file has bonds but no special flags</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Molecule file has dihedrals but no ndihedrals setting</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Molecule file has impropers but no nimpropers setting</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Molecule file has special flags but no bonds</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Molecule file needs both Special Bond sections</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Molecule file shake flags not before shake atoms</em></dt>
|
|
<dd>The order of the two sections is important.</dd>
|
|
<dt><em>Molecule file shake flags not before shake bonds</em></dt>
|
|
<dd>The order of the two sections is important.</dd>
|
|
<dt><em>Molecule file shake info is incomplete</em></dt>
|
|
<dd>All 3 SHAKE sections are needed.</dd>
|
|
<dt><em>Molecule file special list does not match special count</em></dt>
|
|
<dd>The number of values in an atom’s special list does not match count.</dd>
|
|
<dt><em>Molecule file z center-of-mass must be 0.0 for 2d</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Molecule file z coord must be 0.0 for 2d</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Molecule template ID for atom_style template does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Molecule template ID for create_atoms does not exist</em></dt>
|
|
<dd>Self-explantory.</dd>
|
|
<dt><em>Molecule template ID for fix deposit does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Molecule template ID for fix gcmc does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Molecule template ID for fix pour does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Molecule template ID for fix rigid/small does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Molecule template ID for fix shake does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Molecule template ID must be alphanumeric or underscore characters</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Molecule toplogy/atom exceeds system topology/atom</em></dt>
|
|
<dd>The number of bonds, angles, etc per-atom in the molecule exceeds the
|
|
system setting. See the create_box command for how to specify these
|
|
values.</dd>
|
|
<dt><em>Molecule topology type exceeds system topology type</em></dt>
|
|
<dd>The number of bond, angle, etc types in the molecule exceeds the
|
|
system setting. See the create_box command for how to specify these
|
|
values.</dd>
|
|
<dt><em>More than one fix deform</em></dt>
|
|
<dd>Only one fix deform can be defined at a time.</dd>
|
|
<dt><em>More than one fix freeze</em></dt>
|
|
<dd>Only one of these fixes can be defined, since the granular pair
|
|
potentials access it.</dd>
|
|
<dt><em>More than one fix shake</em></dt>
|
|
<dd>Only one fix shake can be defined.</dd>
|
|
<dt><em>Must define angle_style before Angle Coeffs</em></dt>
|
|
<dd>Must use an angle_style command before reading a data file that
|
|
defines Angle Coeffs.</dd>
|
|
<dt><em>Must define angle_style before BondAngle Coeffs</em></dt>
|
|
<dd>Must use an angle_style command before reading a data file that
|
|
defines Angle Coeffs.</dd>
|
|
<dt><em>Must define angle_style before BondBond Coeffs</em></dt>
|
|
<dd>Must use an angle_style command before reading a data file that
|
|
defines Angle Coeffs.</dd>
|
|
<dt><em>Must define bond_style before Bond Coeffs</em></dt>
|
|
<dd>Must use a bond_style command before reading a data file that
|
|
defines Bond Coeffs.</dd>
|
|
<dt><em>Must define dihedral_style before AngleAngleTorsion Coeffs</em></dt>
|
|
<dd>Must use a dihedral_style command before reading a data file that
|
|
defines AngleAngleTorsion Coeffs.</dd>
|
|
<dt><em>Must define dihedral_style before AngleTorsion Coeffs</em></dt>
|
|
<dd>Must use a dihedral_style command before reading a data file that
|
|
defines AngleTorsion Coeffs.</dd>
|
|
<dt><em>Must define dihedral_style before BondBond13 Coeffs</em></dt>
|
|
<dd>Must use a dihedral_style command before reading a data file that
|
|
defines BondBond13 Coeffs.</dd>
|
|
<dt><em>Must define dihedral_style before Dihedral Coeffs</em></dt>
|
|
<dd>Must use a dihedral_style command before reading a data file that
|
|
defines Dihedral Coeffs.</dd>
|
|
<dt><em>Must define dihedral_style before EndBondTorsion Coeffs</em></dt>
|
|
<dd>Must use a dihedral_style command before reading a data file that
|
|
defines EndBondTorsion Coeffs.</dd>
|
|
<dt><em>Must define dihedral_style before MiddleBondTorsion Coeffs</em></dt>
|
|
<dd>Must use a dihedral_style command before reading a data file that
|
|
defines MiddleBondTorsion Coeffs.</dd>
|
|
<dt><em>Must define improper_style before AngleAngle Coeffs</em></dt>
|
|
<dd>Must use an improper_style command before reading a data file that
|
|
defines AngleAngle Coeffs.</dd>
|
|
<dt><em>Must define improper_style before Improper Coeffs</em></dt>
|
|
<dd>Must use an improper_style command before reading a data file that
|
|
defines Improper Coeffs.</dd>
|
|
<dt><em>Must define pair_style before Pair Coeffs</em></dt>
|
|
<dd>Must use a pair_style command before reading a data file that defines
|
|
Pair Coeffs.</dd>
|
|
<dt><em>Must define pair_style before PairIJ Coeffs</em></dt>
|
|
<dd>Must use a pair_style command before reading a data file that defines
|
|
PairIJ Coeffs.</dd>
|
|
<dt><em>Must have more than one processor partition to temper</em></dt>
|
|
<dd>Cannot use the temper command with only one processor partition. Use
|
|
the -partition command-line option.</dd>
|
|
<dt><em>Must read Atoms before Angles</em></dt>
|
|
<dd>The Atoms section of a data file must come before an Angles section.</dd>
|
|
<dt><em>Must read Atoms before Bodies</em></dt>
|
|
<dd>The Atoms section of a data file must come before a Bodies section.</dd>
|
|
<dt><em>Must read Atoms before Bonds</em></dt>
|
|
<dd>The Atoms section of a data file must come before a Bonds section.</dd>
|
|
<dt><em>Must read Atoms before Dihedrals</em></dt>
|
|
<dd>The Atoms section of a data file must come before a Dihedrals section.</dd>
|
|
<dt><em>Must read Atoms before Ellipsoids</em></dt>
|
|
<dd>The Atoms section of a data file must come before a Ellipsoids
|
|
section.</dd>
|
|
<dt><em>Must read Atoms before Impropers</em></dt>
|
|
<dd>The Atoms section of a data file must come before an Impropers
|
|
section.</dd>
|
|
<dt><em>Must read Atoms before Lines</em></dt>
|
|
<dd>The Atoms section of a data file must come before a Lines section.</dd>
|
|
<dt><em>Must read Atoms before Triangles</em></dt>
|
|
<dd>The Atoms section of a data file must come before a Triangles section.</dd>
|
|
<dt><em>Must read Atoms before Velocities</em></dt>
|
|
<dd>The Atoms section of a data file must come before a Velocities
|
|
section.</dd>
|
|
<dt><em>Must set both respa inner and outer</em></dt>
|
|
<dd>Cannot use just the inner or outer option with respa without using the
|
|
other.</dd>
|
|
<dt><em>Must set number of threads via package omp command</em></dt>
|
|
<dd>Because you are using the USER-OMP package, set the number of threads
|
|
via its settings, not by the pair_style snap nthreads setting.</dd>
|
|
<dt><em>Must shrink-wrap piston boundary</em></dt>
|
|
<dd>The boundary style of the face where the piston is applied must be of
|
|
type s (shrink-wrapped).</dd>
|
|
<dt><em>Must specify a region in fix deposit</em></dt>
|
|
<dd>The region keyword must be specified with this fix.</dd>
|
|
<dt><em>Must specify a region in fix pour</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Must specify at least 2 types in fix atom/swap command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Must use ‘kspace_modify pressure/scalar no’ for rRESPA with kspace_style MSM</em></dt>
|
|
<dd>The kspace scalar pressure option cannot (yet) be used with rRESPA.</dd>
|
|
<dt><em>Must use ‘kspace_modify pressure/scalar no’ for tensor components with kspace_style msm</em></dt>
|
|
<dd>Otherwise MSM will compute only a scalar pressure. See the kspace_modify
|
|
command for details on this setting.</dd>
|
|
<dt><em>Must use ‘kspace_modify pressure/scalar no’ to obtain per-atom virial with kspace_style MSM</em></dt>
|
|
<dd>The kspace scalar pressure option cannot be used to obtain per-atom virial.</dd>
|
|
<dt><em>Must use ‘kspace_modify pressure/scalar no’ with GPU MSM Pair styles</em></dt>
|
|
<dd>The kspace scalar pressure option is not (yet) compatible with GPU MSM Pair styles.</dd>
|
|
<dt><em>Must use ‘kspace_modify pressure/scalar no’ with kspace_style msm/cg</em></dt>
|
|
<dd>The kspace scalar pressure option is not compatible with kspace_style msm/cg.</dd>
|
|
<dt><em>Must use -in switch with multiple partitions</em></dt>
|
|
<dd>A multi-partition simulation cannot read the input script from stdin.
|
|
The -in command-line option must be used to specify a file.</dd>
|
|
<dt><em>Must use a block or cylinder region with fix pour</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Must use a block region with fix pour for 2d simulations</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Must use a bond style with TIP4P potential</em></dt>
|
|
<dd>TIP4P potentials assume bond lengths in water are constrained
|
|
by a fix shake command.</dd>
|
|
<dt><em>Must use a molecular atom style with fix poems molecule</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Must use a z-axis cylinder region with fix pour</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Must use an angle style with TIP4P potential</em></dt>
|
|
<dd>TIP4P potentials assume angles in water are constrained by a fix shake
|
|
command.</dd>
|
|
<dt><em>Must use atom map style array with Kokkos</em></dt>
|
|
<dd>See the atom_modify map command.</dd>
|
|
<dt><em>Must use atom style with molecule IDs with fix bond/swap</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Must use pair_style comb or comb3 with fix qeq/comb</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Must use variable energy with fix addforce</em></dt>
|
|
<dd>Must define an energy vartiable when applyting a dynamic
|
|
force during minimization.</dd>
|
|
<dt><em>Must use variable energy with fix efield</em></dt>
|
|
<dd>You must define an energy when performing a minimization with a
|
|
variable E-field.</dd>
|
|
<dt><em>NEB command before simulation box is defined</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>NEB requires damped dynamics minimizer</em></dt>
|
|
<dd>Use a different minimization style.</dd>
|
|
<dt><em>NEB requires use of fix neb</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>NL ramp in wall/piston only implemented in zlo for now</em></dt>
|
|
<dd>The ramp keyword can only be used for piston applied to face zlo.</dd>
|
|
<dt><em>Need ntypes-1 delta_mu values in fix atom/swap command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Needed bonus data not in data file</em></dt>
|
|
<dd>Some atom styles require bonus data. See the read_data doc page for
|
|
details.</dd>
|
|
<dt><em>Needed molecular topology not in data file</em></dt>
|
|
<dd>The header of the data file indicated bonds, angles, etc would be
|
|
included, but they are not present.</dd>
|
|
<dt><em>Neigh_modify exclude molecule requires atom attribute molecule</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Neigh_modify include group != atom_modify first group</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Neighbor delay must be 0 or multiple of every setting</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Neighbor include group not allowed with ghost neighbors</em></dt>
|
|
<dd>This is a current restriction within LAMMPS.</dd>
|
|
<dt><em>Neighbor list overflow, boost neigh_modify one</em></dt>
|
|
<dd>There are too many neighbors of a single atom. Use the neigh_modify
|
|
command to increase the max number of neighbors allowed for one atom.
|
|
You may also want to boost the page size.</dd>
|
|
<dt><em>Neighbor multi not yet enabled for ghost neighbors</em></dt>
|
|
<dd>This is a current restriction within LAMMPS.</dd>
|
|
<dt><em>Neighbor multi not yet enabled for granular</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Neighbor multi not yet enabled for rRESPA</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Neighbor page size must be >= 10x the one atom setting</em></dt>
|
|
<dd>This is required to prevent wasting too much memory.</dd>
|
|
<dt><em>New atom IDs exceed maximum allowed ID</em></dt>
|
|
<dd>See the setting for tagint in the src/lmptype.h file.</dd>
|
|
<dt><em>New bond exceeded bonds per atom in create_bonds</em></dt>
|
|
<dd>See the read_data command for info on setting the “extra bond per
|
|
atom” header value to allow for additional bonds to be formed.</dd>
|
|
<dt><em>New bond exceeded bonds per atom in fix bond/create</em></dt>
|
|
<dd>See the read_data command for info on setting the “extra bond per
|
|
atom” header value to allow for additional bonds to be formed.</dd>
|
|
<dt><em>New bond exceeded special list size in fix bond/create</em></dt>
|
|
<dd>See the special_bonds extra command for info on how to leave space in
|
|
the special bonds list to allow for additional bonds to be formed.</dd>
|
|
<dt><em>Newton bond change after simulation box is defined</em></dt>
|
|
<dd>The newton command cannot be used to change the newton bond value
|
|
after a read_data, read_restart, or create_box command.</dd>
|
|
<dt><em>Next command must list all universe and uloop variables</em></dt>
|
|
<dd>This is to insure they stay in sync.</dd>
|
|
<dt><em>No Kspace style defined for compute group/group</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>No OpenMP support compiled in</em></dt>
|
|
<dd>An OpenMP flag is set, but LAMMPS was not built with
|
|
OpenMP support.</dd>
|
|
<dt><em>No angle style is defined for compute angle/local</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>No angles allowed with this atom style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>No atom count in molecule file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>No atoms in data file</em></dt>
|
|
<dd>The header of the data file indicated that atoms would be included,
|
|
but they are not present.</dd>
|
|
<dt><em>No basis atoms in lattice</em></dt>
|
|
<dd>Basis atoms must be defined for lattice style user.</dd>
|
|
<dt><em>No bodies allowed with this atom style</em></dt>
|
|
<dd>Self-explanatory. Check data file.</dd>
|
|
<dt><em>No bond style is defined for compute bond/local</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>No bonds allowed with this atom style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>No box information in dump. You have to use ‘box no’</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>No dihedral style is defined for compute dihedral/local</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>No dihedrals allowed with this atom style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>No dump custom arguments specified</em></dt>
|
|
<dd>The dump custom command requires that atom quantities be specified to
|
|
output to dump file.</dd>
|
|
<dt><em>No dump local arguments specified</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>No ellipsoids allowed with this atom style</em></dt>
|
|
<dd>Self-explanatory. Check data file.</dd>
|
|
<dt><em>No fix gravity defined for fix pour</em></dt>
|
|
<dd>Gravity is required to use fix pour.</dd>
|
|
<dt><em>No improper style is defined for compute improper/local</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>No impropers allowed with this atom style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>No input values for fix ave/spatial</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>No lines allowed with this atom style</em></dt>
|
|
<dd>Self-explanatory. Check data file.</dd>
|
|
<dt><em>No matching element in ADP potential file</em></dt>
|
|
<dd>The ADP potential file does not contain elements that match the
|
|
requested elements.</dd>
|
|
<dt><em>No matching element in EAM potential file</em></dt>
|
|
<dd>The EAM potential file does not contain elements that match the
|
|
requested elements.</dd>
|
|
<dt><em>No molecule topology allowed with atom style template</em></dt>
|
|
<dd>The data file cannot specify the number of bonds, angles, etc,
|
|
because this info if inferred from the molecule templates.</dd>
|
|
<dt><em>No overlap of box and region for create_atoms</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>No pair coul/streitz for fix qeq/slater</em></dt>
|
|
<dd>These commands must be used together.</dd>
|
|
<dt><em>No pair hbond/dreiding coefficients set</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>No pair style defined for compute group/group</em></dt>
|
|
<dd>Cannot calculate group interactions without a pair style defined.</dd>
|
|
<dt><em>No pair style is defined for compute pair/local</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>No pair style is defined for compute property/local</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>No rigid bodies defined</em></dt>
|
|
<dd>The fix specification did not end up defining any rigid bodies.</dd>
|
|
<dt><em>No triangles allowed with this atom style</em></dt>
|
|
<dd>Self-explanatory. Check data file.</dd>
|
|
<dt><em>Non digit character between brackets in variable</em></dt>
|
|
<dd>Self-explantory.</dd>
|
|
<dt><em>Non integer # of swaps in temper command</em></dt>
|
|
<dd>Swap frequency in temper command must evenly divide the total # of
|
|
timesteps.</dd>
|
|
<dt><em>Non-numeric box dimensions - simulation unstable</em></dt>
|
|
<dd>The box size has apparently blown up.</dd>
|
|
<dt><em>Not all atom IDs are 0</em></dt>
|
|
<dd>Either all atoms IDs must be zero or none of them.</dd>
|
|
<dt><em>Nprocs not a multiple of N for -reorder</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Number of core atoms != number of shell atoms</em></dt>
|
|
<dd>There must be a one-to-one pairing of core and shell atoms.</dd>
|
|
<dt><em>Numeric index is out of bounds</em></dt>
|
|
<dd>A command with an argument that specifies an integer or range of
|
|
integers is using a value that is less than 1 or greater than the
|
|
maximum allowed limit.</dd>
|
|
<dt><em>One or more atoms belong to multiple rigid bodies</em></dt>
|
|
<dd>Two or more rigid bodies defined by the fix rigid command cannot
|
|
contain the same atom.</dd>
|
|
<dt><em>One or zero atoms in rigid body</em></dt>
|
|
<dd>Any rigid body defined by the fix rigid command must contain 2 or more
|
|
atoms.</dd>
|
|
<dt><em>Only 2 types allowed when not using semi-grand in fix atom/swap command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Only one cut-off allowed when requesting all long</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Only one cutoff allowed when requesting all long</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Only zhi currently implemented for fix append/atoms</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Out of range atoms - cannot compute MSM</em></dt>
|
|
<dd>One or more atoms are attempting to map their charge to a MSM grid point
|
|
that is not owned by a processor. This is likely for one of two
|
|
reasons, both of them bad. First, it may mean that an atom near the
|
|
boundary of a processor’s sub-domain has moved more than 1/2 the
|
|
<a class="reference internal" href="neighbor.html"><em>neighbor skin distance</em></a> without neighbor lists being
|
|
rebuilt and atoms being migrated to new processors. This also means
|
|
you may be missing pairwise interactions that need to be computed.
|
|
The solution is to change the re-neighboring criteria via the
|
|
<a class="reference external" href="neigh_modify">neigh_modify</a> command. The safest settings are “delay 0
|
|
every 1 check yes”. Second, it may mean that an atom has moved far
|
|
outside a processor’s sub-domain or even the entire simulation box.
|
|
This indicates bad physics, e.g. due to highly overlapping atoms, too
|
|
large a timestep, etc.</dd>
|
|
<dt><em>Out of range atoms - cannot compute PPPM</em></dt>
|
|
<dd>One or more atoms are attempting to map their charge to a PPPM grid
|
|
point that is not owned by a processor. This is likely for one of two
|
|
reasons, both of them bad. First, it may mean that an atom near the
|
|
boundary of a processor’s sub-domain has moved more than 1/2 the
|
|
<a class="reference internal" href="neighbor.html"><em>neighbor skin distance</em></a> without neighbor lists being
|
|
rebuilt and atoms being migrated to new processors. This also means
|
|
you may be missing pairwise interactions that need to be computed.
|
|
The solution is to change the re-neighboring criteria via the
|
|
<a class="reference external" href="neigh_modify">neigh_modify</a> command. The safest settings are “delay 0
|
|
every 1 check yes”. Second, it may mean that an atom has moved far
|
|
outside a processor’s sub-domain or even the entire simulation box.
|
|
This indicates bad physics, e.g. due to highly overlapping atoms, too
|
|
large a timestep, etc.</dd>
|
|
<dt><em>Out of range atoms - cannot compute PPPMDisp</em></dt>
|
|
<dd>One or more atoms are attempting to map their charge to a PPPM grid
|
|
point that is not owned by a processor. This is likely for one of two
|
|
reasons, both of them bad. First, it may mean that an atom near the
|
|
boundary of a processor’s sub-domain has moved more than 1/2 the
|
|
<a class="reference internal" href="neighbor.html"><em>neighbor skin distance</em></a> without neighbor lists being
|
|
rebuilt and atoms being migrated to new processors. This also means
|
|
you may be missing pairwise interactions that need to be computed.
|
|
The solution is to change the re-neighboring criteria via the
|
|
<a class="reference external" href="neigh_modify">neigh_modify</a> command. The safest settings are “delay 0
|
|
every 1 check yes”. Second, it may mean that an atom has moved far
|
|
outside a processor’s sub-domain or even the entire simulation box.
|
|
This indicates bad physics, e.g. due to highly overlapping atoms, too
|
|
large a timestep, etc.</dd>
|
|
<dt><em>Overflow of allocated fix vector storage</em></dt>
|
|
<dd>This should not normally happen if the fix correctly calculated
|
|
how long the vector will grow to. Contact the developers.</dd>
|
|
<dt><em>Overlapping large/large in pair colloid</em></dt>
|
|
<dd>This potential is infinite when there is an overlap.</dd>
|
|
<dt><em>Overlapping small/large in pair colloid</em></dt>
|
|
<dd>This potential is infinite when there is an overlap.</dd>
|
|
<dt><em>POEMS fix must come before NPT/NPH fix</em></dt>
|
|
<dd>NPT/NPH fix must be defined in input script after all poems fixes,
|
|
else the fix contribution to the pressure virial is incorrect.</dd>
|
|
<dt><em>PPPM can only currently be used with comm_style brick</em></dt>
|
|
<dd>This is a current restriction in LAMMPS.</dd>
|
|
<dt><em>PPPM grid is too large</em></dt>
|
|
<dd>The global PPPM grid is larger than OFFSET in one or more dimensions.
|
|
OFFSET is currently set to 4096. You likely need to decrease the
|
|
requested accuracy.</dd>
|
|
<dt><em>PPPM grid stencil extends beyond nearest neighbor processor</em></dt>
|
|
<dd>This is not allowed if the kspace_modify overlap setting is no.</dd>
|
|
<dt><em>PPPM order < minimum allowed order</em></dt>
|
|
<dd>The default minimum order is 2. This can be reset by the
|
|
kspace_modify minorder command.</dd>
|
|
<dt><em>PPPM order cannot be < 2 or > than %d</em></dt>
|
|
<dd>This is a limitation of the PPPM implementation in LAMMPS.</dd>
|
|
<dt><em>PPPMDisp Coulomb grid is too large</em></dt>
|
|
<dd>The global PPPM grid is larger than OFFSET in one or more dimensions.
|
|
OFFSET is currently set to 4096. You likely need to decrease the
|
|
requested accuracy.</dd>
|
|
<dt><em>PPPMDisp Dispersion grid is too large</em></dt>
|
|
<dd>The global PPPM grid is larger than OFFSET in one or more dimensions.
|
|
OFFSET is currently set to 4096. You likely need to decrease the
|
|
requested accuracy.</dd>
|
|
<dt><em>PPPMDisp can only currently be used with comm_style brick</em></dt>
|
|
<dd>This is a current restriction in LAMMPS.</dd>
|
|
<dt><em>PPPMDisp coulomb order cannot be greater than %d</em></dt>
|
|
<dd>This is a limitation of the PPPM implementation in LAMMPS.</dd>
|
|
<dt><em>PPPMDisp used but no parameters set, for further information please see the pppm/disp documentation</em></dt>
|
|
<dd>An efficient and accurate usage of the pppm/disp requires settings via the kspace_modify command. Please see the pppm/disp documentation for further instructions.</dd>
|
|
<dt><em>PRD command before simulation box is defined</em></dt>
|
|
<dd>The prd command cannot be used before a read_data,
|
|
read_restart, or create_box command.</dd>
|
|
<dt><em>PRD nsteps must be multiple of t_event</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>PRD t_corr must be multiple of t_event</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Package command after simulation box is defined</em></dt>
|
|
<dd>The package command cannot be used afer a read_data, read_restart, or
|
|
create_box command.</dd>
|
|
<dt><em>Package cuda command without USER-CUDA package enabled</em></dt>
|
|
<dd>The USER-CUDA package must be installed via “make yes-user-cuda”
|
|
before LAMMPS is built, and the “-c on” must be used to enable the
|
|
package.</dd>
|
|
<dt><em>Package gpu command without GPU package installed</em></dt>
|
|
<dd>The GPU package must be installed via “make yes-gpu” before LAMMPS is
|
|
built.</dd>
|
|
<dt><em>Package intel command without USER-INTEL package installed</em></dt>
|
|
<dd>The USER-INTEL package must be installed via “make yes-user-intel”
|
|
before LAMMPS is built.</dd>
|
|
<dt><em>Package kokkos command without KOKKOS package enabled</em></dt>
|
|
<dd>The KOKKOS package must be installed via “make yes-kokkos” before
|
|
LAMMPS is built, and the “-k on” must be used to enable the package.</dd>
|
|
<dt><em>Package omp command without USER-OMP package installed</em></dt>
|
|
<dd>The USER-OMP package must be installed via “make yes-user-omp” before
|
|
LAMMPS is built.</dd>
|
|
<dt><em>Pair body requires atom style body</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair body requires body style nparticle</em></dt>
|
|
<dd>This pair style is specific to the nparticle body style.</dd>
|
|
<dt><em>Pair brownian requires atom style sphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair brownian requires extended particles</em></dt>
|
|
<dd>One of the particles has radius 0.0.</dd>
|
|
<dt><em>Pair brownian requires monodisperse particles</em></dt>
|
|
<dd>All particles must be the same finite size.</dd>
|
|
<dt><em>Pair brownian/poly requires atom style sphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair brownian/poly requires extended particles</em></dt>
|
|
<dd>One of the particles has radius 0.0.</dd>
|
|
<dt><em>Pair brownian/poly requires newton pair off</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair coeff for hybrid has invalid style</em></dt>
|
|
<dd>Style in pair coeff must have been listed in pair_style command.</dd>
|
|
<dt><em>Pair coul/wolf requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Pair cutoff < Respa interior cutoff</em></dt>
|
|
<dd>One or more pairwise cutoffs are too short to use with the specified
|
|
rRESPA cutoffs.</dd>
|
|
<dt><em>Pair dipole/cut requires atom attributes q, mu, torque</em></dt>
|
|
<dd>The atom style defined does not have these attributes.</dd>
|
|
<dt><em>Pair dipole/cut/gpu requires atom attributes q, mu, torque</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Pair dipole/long requires atom attributes q, mu, torque</em></dt>
|
|
<dd>The atom style defined does not have these attributes.</dd>
|
|
<dt><em>Pair distance < table inner cutoff</em></dt>
|
|
<dd>Two atoms are closer together than the pairwise table allows.</dd>
|
|
<dt><em>Pair distance > table outer cutoff</em></dt>
|
|
<dd>Two atoms are further apart than the pairwise table allows.</dd>
|
|
<dt><em>Pair dpd requires ghost atoms store velocity</em></dt>
|
|
<dd>Use the comm_modify vel yes command to enable this.</dd>
|
|
<dt><em>Pair gayberne epsilon a,b,c coeffs are not all set</em></dt>
|
|
<dd>Each atom type involved in pair_style gayberne must
|
|
have these 3 coefficients set at least once.</dd>
|
|
<dt><em>Pair gayberne requires atom style ellipsoid</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair gayberne requires atoms with same type have same shape</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair gayberne/gpu requires atom style ellipsoid</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair gayberne/gpu requires atoms with same type have same shape</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair granular requires atom style sphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair granular requires ghost atoms store velocity</em></dt>
|
|
<dd>Use the comm_modify vel yes command to enable this.</dd>
|
|
<dt><em>Pair granular with shear history requires newton pair off</em></dt>
|
|
<dd>This is a current restriction of the implementation of pair
|
|
granular styles with history.</dd>
|
|
<dt><em>Pair hybrid sub-style does not support single call</em></dt>
|
|
<dd>You are attempting to invoke a single() call on a pair style
|
|
that doesn’t support it.</dd>
|
|
<dt><em>Pair hybrid sub-style is not used</em></dt>
|
|
<dd>No pair_coeff command used a sub-style specified in the pair_style
|
|
command.</dd>
|
|
<dt><em>Pair inner cutoff < Respa interior cutoff</em></dt>
|
|
<dd>One or more pairwise cutoffs are too short to use with the specified
|
|
rRESPA cutoffs.</dd>
|
|
<dt><em>Pair inner cutoff >= Pair outer cutoff</em></dt>
|
|
<dd>The specified cutoffs for the pair style are inconsistent.</dd>
|
|
<dt><em>Pair line/lj requires atom style line</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair lj/long/dipole/long requires atom attributes mu, torque</em></dt>
|
|
<dd>The atom style defined does not have these attributes.</dd>
|
|
<dt><em>Pair lubricate requires atom style sphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair lubricate requires ghost atoms store velocity</em></dt>
|
|
<dd>Use the comm_modify vel yes command to enable this.</dd>
|
|
<dt><em>Pair lubricate requires monodisperse particles</em></dt>
|
|
<dd>All particles must be the same finite size.</dd>
|
|
<dt><em>Pair lubricate/poly requires atom style sphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair lubricate/poly requires extended particles</em></dt>
|
|
<dd>One of the particles has radius 0.0.</dd>
|
|
<dt><em>Pair lubricate/poly requires ghost atoms store velocity</em></dt>
|
|
<dd>Use the comm_modify vel yes command to enable this.</dd>
|
|
<dt><em>Pair lubricate/poly requires newton pair off</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair lubricateU requires atom style sphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair lubricateU requires ghost atoms store velocity</em></dt>
|
|
<dd>Use the comm_modify vel yes command to enable this.</dd>
|
|
<dt><em>Pair lubricateU requires monodisperse particles</em></dt>
|
|
<dd>All particles must be the same finite size.</dd>
|
|
<dt><em>Pair lubricateU/poly requires ghost atoms store velocity</em></dt>
|
|
<dd>Use the comm_modify vel yes command to enable this.</dd>
|
|
<dt><em>Pair lubricateU/poly requires newton pair off</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair peri lattice is not identical in x, y, and z</em></dt>
|
|
<dd>The lattice defined by the lattice command must be cubic.</dd>
|
|
<dt><em>Pair peri requires a lattice be defined</em></dt>
|
|
<dd>Use the lattice command for this purpose.</dd>
|
|
<dt><em>Pair peri requires an atom map, see atom_modify</em></dt>
|
|
<dd>Even for atomic systems, an atom map is required to find Peridynamic
|
|
bonds. Use the atom_modify command to define one.</dd>
|
|
<dt><em>Pair resquared epsilon a,b,c coeffs are not all set</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair resquared epsilon and sigma coeffs are not all set</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair resquared requires atom style ellipsoid</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair resquared requires atoms with same type have same shape</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair resquared/gpu requires atom style ellipsoid</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair resquared/gpu requires atoms with same type have same shape</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair style AIREBO requires atom IDs</em></dt>
|
|
<dd>This is a requirement to use the AIREBO potential.</dd>
|
|
<dt><em>Pair style AIREBO requires newton pair on</em></dt>
|
|
<dd>See the newton command. This is a restriction to use the AIREBO
|
|
potential.</dd>
|
|
<dt><em>Pair style BOP requires atom IDs</em></dt>
|
|
<dd>This is a requirement to use the BOP potential.</dd>
|
|
<dt><em>Pair style BOP requires newton pair on</em></dt>
|
|
<dd>See the newton command. This is a restriction to use the BOP
|
|
potential.</dd>
|
|
<dt><em>Pair style COMB requires atom IDs</em></dt>
|
|
<dd>This is a requirement to use the AIREBO potential.</dd>
|
|
<dt><em>Pair style COMB requires atom attribute q</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair style COMB requires newton pair on</em></dt>
|
|
<dd>See the newton command. This is a restriction to use the COMB
|
|
potential.</dd>
|
|
<dt><em>Pair style COMB3 requires atom IDs</em></dt>
|
|
<dd>This is a requirement to use the COMB3 potential.</dd>
|
|
<dt><em>Pair style COMB3 requires atom attribute q</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair style COMB3 requires newton pair on</em></dt>
|
|
<dd>See the newton command. This is a restriction to use the COMB3
|
|
potential.</dd>
|
|
<dt><em>Pair style LCBOP requires atom IDs</em></dt>
|
|
<dd>This is a requirement to use the LCBOP potential.</dd>
|
|
<dt><em>Pair style LCBOP requires newton pair on</em></dt>
|
|
<dd>See the newton command. This is a restriction to use the Tersoff
|
|
potential.</dd>
|
|
<dt><em>Pair style MEAM requires newton pair on</em></dt>
|
|
<dd>See the newton command. This is a restriction to use the MEAM
|
|
potential.</dd>
|
|
<dt><em>Pair style SNAP requires newton pair on</em></dt>
|
|
<dd>See the newton command. This is a restriction to use the SNAP
|
|
potential.</dd>
|
|
<dt><em>Pair style Stillinger-Weber requires atom IDs</em></dt>
|
|
<dd>This is a requirement to use the SW potential.</dd>
|
|
<dt><em>Pair style Stillinger-Weber requires newton pair on</em></dt>
|
|
<dd>See the newton command. This is a restriction to use the SW
|
|
potential.</dd>
|
|
<dt><em>Pair style Tersoff requires atom IDs</em></dt>
|
|
<dd>This is a requirement to use the Tersoff potential.</dd>
|
|
<dt><em>Pair style Tersoff requires newton pair on</em></dt>
|
|
<dd>See the newton command. This is a restriction to use the Tersoff
|
|
potential.</dd>
|
|
<dt><em>Pair style bop requires comm ghost cutoff at least 3x larger than %g</em></dt>
|
|
<dd>Use the communicate ghost command to set this. See the pair bop
|
|
doc page for more details.</dd>
|
|
<dt><em>Pair style born/coul/long requires atom attribute q</em></dt>
|
|
<dd>An atom style that defines this attribute must be used.</dd>
|
|
<dt><em>Pair style born/coul/long/gpu requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Pair style born/coul/wolf requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Pair style buck/coul/cut requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Pair style buck/coul/long requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have these attributes.</dd>
|
|
<dt><em>Pair style buck/coul/long/gpu requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Pair style buck/long/coul/long requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Pair style coul/cut requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have these attributes.</dd>
|
|
<dt><em>Pair style coul/cut/gpu requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Pair style coul/debye/gpu requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Pair style coul/dsf requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Pair style coul/dsf/gpu requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Pair style coul/long/gpu requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have these attributes.</dd>
|
|
<dt><em>Pair style coul/streitz requires atom attribute q</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair style does not have extra field requested by compute pair/local</em></dt>
|
|
<dd>The pair style does not support the pN value requested by the compute
|
|
pair/local command.</dd>
|
|
<dt><em>Pair style does not support bond_style quartic</em></dt>
|
|
<dd>The pair style does not have a single() function, so it can
|
|
not be invoked by bond_style quartic.</dd>
|
|
<dt><em>Pair style does not support compute group/group</em></dt>
|
|
<dd>The pair_style does not have a single() function, so it cannot be
|
|
invokded by the compute group/group command.</dd>
|
|
<dt><em>Pair style does not support compute pair/local</em></dt>
|
|
<dd>The pair style does not have a single() function, so it can
|
|
not be invoked by compute pair/local.</dd>
|
|
<dt><em>Pair style does not support compute property/local</em></dt>
|
|
<dd>The pair style does not have a single() function, so it can
|
|
not be invoked by fix bond/swap.</dd>
|
|
<dt><em>Pair style does not support fix bond/swap</em></dt>
|
|
<dd>The pair style does not have a single() function, so it can
|
|
not be invoked by fix bond/swap.</dd>
|
|
<dt><em>Pair style does not support pair_write</em></dt>
|
|
<dd>The pair style does not have a single() function, so it can
|
|
not be invoked by pair write.</dd>
|
|
<dt><em>Pair style does not support rRESPA inner/middle/outer</em></dt>
|
|
<dd>You are attempting to use rRESPA options with a pair style that
|
|
does not support them.</dd>
|
|
<dt><em>Pair style granular with history requires atoms have IDs</em></dt>
|
|
<dd>Atoms in the simulation do not have IDs, so history effects
|
|
cannot be tracked by the granular pair potential.</dd>
|
|
<dt><em>Pair style hbond/dreiding requires an atom map, see atom_modify</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair style hbond/dreiding requires atom IDs</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair style hbond/dreiding requires molecular system</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair style hbond/dreiding requires newton pair on</em></dt>
|
|
<dd>See the newton command for details.</dd>
|
|
<dt><em>Pair style hybrid cannot have hybrid as an argument</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair style hybrid cannot have none as an argument</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair style is incompatible with TIP4P KSpace style</em></dt>
|
|
<dd>The pair style does not have the requires TIP4P settings.</dd>
|
|
<dt><em>Pair style lj/charmm/coul/charmm requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have these attributes.</dd>
|
|
<dt><em>Pair style lj/charmm/coul/long requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have these attributes.</dd>
|
|
<dt><em>Pair style lj/charmm/coul/long/gpu requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Pair style lj/class2/coul/cut requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Pair style lj/class2/coul/long requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Pair style lj/class2/coul/long/gpu requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Pair style lj/cut/coul/cut requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Pair style lj/cut/coul/cut/gpu requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Pair style lj/cut/coul/debye/gpu requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Pair style lj/cut/coul/dsf requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have these attributes.</dd>
|
|
<dt><em>Pair style lj/cut/coul/dsf/gpu requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Pair style lj/cut/coul/long requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Pair style lj/cut/coul/long/gpu requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Pair style lj/cut/tip4p/cut requires atom IDs</em></dt>
|
|
<dd>This is a requirement to use this potential.</dd>
|
|
<dt><em>Pair style lj/cut/tip4p/cut requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Pair style lj/cut/tip4p/cut requires newton pair on</em></dt>
|
|
<dd>See the newton command. This is a restriction to use this
|
|
potential.</dd>
|
|
<dt><em>Pair style lj/cut/tip4p/long requires atom IDs</em></dt>
|
|
<dd>There are no atom IDs defined in the system and the TIP4P potential
|
|
requires them to find O,H atoms with a water molecule.</dd>
|
|
<dt><em>Pair style lj/cut/tip4p/long requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have these attributes.</dd>
|
|
<dt><em>Pair style lj/cut/tip4p/long requires newton pair on</em></dt>
|
|
<dd>This is because the computation of constraint forces within a water
|
|
molecule adds forces to atoms owned by other processors.</dd>
|
|
<dt><em>Pair style lj/gromacs/coul/gromacs requires atom attribute q</em></dt>
|
|
<dd>An atom_style with this attribute is needed.</dd>
|
|
<dt><em>Pair style lj/long/dipole/long does not currently support respa</em></dt>
|
|
<dd>This feature is not yet supported.</dd>
|
|
<dt><em>Pair style lj/long/tip4p/long requires atom IDs</em></dt>
|
|
<dd>There are no atom IDs defined in the system and the TIP4P potential
|
|
requires them to find O,H atoms with a water molecule.</dd>
|
|
<dt><em>Pair style lj/long/tip4p/long requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have these attributes.</dd>
|
|
<dt><em>Pair style lj/long/tip4p/long requires newton pair on</em></dt>
|
|
<dd>This is because the computation of constraint forces within a water
|
|
molecule adds forces to atoms owned by other processors.</dd>
|
|
<dt><em>Pair style nb3b/harmonic requires atom IDs</em></dt>
|
|
<dd>This is a requirement to use this potential.</dd>
|
|
<dt><em>Pair style nb3b/harmonic requires newton pair on</em></dt>
|
|
<dd>See the newton command. This is a restriction to use this potential.</dd>
|
|
<dt><em>Pair style nm/cut/coul/cut requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Pair style nm/cut/coul/long requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Pair style peri requires atom style peri</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair style reax requires atom IDs</em></dt>
|
|
<dd>This is a requirement to use the ReaxFF potential.</dd>
|
|
<dt><em>Pair style reax requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Pair style reax requires newton pair on</em></dt>
|
|
<dd>This is a requirement to use the ReaxFF potential.</dd>
|
|
<dt><em>Pair style requires a KSpace style</em></dt>
|
|
<dd>No kspace style is defined.</dd>
|
|
<dt><em>Pair style requires use of kspace_style ewald/disp</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair style sw/gpu requires atom IDs</em></dt>
|
|
<dd>This is a requirement to use this potential.</dd>
|
|
<dt><em>Pair style sw/gpu requires newton pair off</em></dt>
|
|
<dd>See the newton command. This is a restriction to use this potential.</dd>
|
|
<dt><em>Pair style tip4p/cut requires atom IDs</em></dt>
|
|
<dd>This is a requirement to use this potential.</dd>
|
|
<dt><em>Pair style tip4p/cut requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have this attribute.</dd>
|
|
<dt><em>Pair style tip4p/cut requires newton pair on</em></dt>
|
|
<dd>See the newton command. This is a restriction to use this potential.</dd>
|
|
<dt><em>Pair style tip4p/long requires atom IDs</em></dt>
|
|
<dd>There are no atom IDs defined in the system and the TIP4P potential
|
|
requires them to find O,H atoms with a water molecule.</dd>
|
|
<dt><em>Pair style tip4p/long requires atom attribute q</em></dt>
|
|
<dd>The atom style defined does not have these attributes.</dd>
|
|
<dt><em>Pair style tip4p/long requires newton pair on</em></dt>
|
|
<dd>This is because the computation of constraint forces within a water
|
|
molecule adds forces to atoms owned by other processors.</dd>
|
|
<dt><em>Pair table cutoffs must all be equal to use with KSpace</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Pair table parameters did not set N</em></dt>
|
|
<dd>List of pair table parameters must include N setting.</dd>
|
|
<dt><em>Pair tersoff/zbl requires metal or real units</em></dt>
|
|
<dd>This is a current restriction of this pair potential.</dd>
|
|
<dt><em>Pair tri/lj requires atom style tri</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair yukawa/colloid requires atom style sphere</em></dt>
|
|
<dd>Self-explantory.</dd>
|
|
<dt><em>Pair yukawa/colloid requires atoms with same type have same radius</em></dt>
|
|
<dd>Self-explantory.</dd>
|
|
<dt><em>Pair yukawa/colloid/gpu requires atom style sphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>PairKIM only works with 3D problems</em></dt>
|
|
<dd>This is a current limitation.</dd>
|
|
<dt><em>Pair_coeff command before pair_style is defined</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair_coeff command before simulation box is defined</em></dt>
|
|
<dd>The pair_coeff command cannot be used before a read_data,
|
|
read_restart, or create_box command.</dd>
|
|
<dt><em>Pair_modify command before pair_style is defined</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair_write command before pair_style is defined</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Particle on or inside fix wall surface</em></dt>
|
|
<dd>Particles must be “exterior” to the wall in order for energy/force to
|
|
be calculated.</dd>
|
|
<dt><em>Particle on or inside surface of region used in fix wall/region</em></dt>
|
|
<dd>Particles must be “exterior” to the region surface in order for
|
|
energy/force to be calculated.</dd>
|
|
<dt><em>Per-atom compute in equal-style variable formula</em></dt>
|
|
<dd>Equal-style variables cannot use per-atom quantities.</dd>
|
|
<dt><em>Per-atom energy was not tallied on needed timestep</em></dt>
|
|
<dd>You are using a thermo keyword that requires potentials to
|
|
have tallied energy, but they didn’t on this timestep. See the
|
|
variable doc page for ideas on how to make this work.</dd>
|
|
<dt><em>Per-atom fix in equal-style variable formula</em></dt>
|
|
<dd>Equal-style variables cannot use per-atom quantities.</dd>
|
|
<dt><em>Per-atom virial was not tallied on needed timestep</em></dt>
|
|
<dd>You are using a thermo keyword that requires potentials to have
|
|
tallied the virial, but they didn’t on this timestep. See the
|
|
variable doc page for ideas on how to make this work.</dd>
|
|
<dt><em>Per-processor system is too big</em></dt>
|
|
<dd>The number of owned atoms plus ghost atoms on a single
|
|
processor must fit in 32-bit integer.</dd>
|
|
<dt><em>Potential energy ID for fix neb does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Potential energy ID for fix nvt/nph/npt does not exist</em></dt>
|
|
<dd>A compute for potential energy must be defined.</dd>
|
|
<dt><em>Potential file has duplicate entry</em></dt>
|
|
<dd>The potential file has more than one entry for the same element.</dd>
|
|
<dt><em>Potential file is missing an entry</em></dt>
|
|
<dd>The potential file does not have a needed entry.</dd>
|
|
<dt><em>Power by 0 in variable formula</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pressure ID for fix box/relax does not exist</em></dt>
|
|
<dd>The compute ID needed to compute pressure for the fix does not
|
|
exist.</dd>
|
|
<dt><em>Pressure ID for fix modify does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pressure ID for fix npt/nph does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pressure ID for fix press/berendsen does not exist</em></dt>
|
|
<dd>The compute ID needed to compute pressure for the fix does not
|
|
exist.</dd>
|
|
<dt><em>Pressure ID for fix rigid npt/nph does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pressure ID for thermo does not exist</em></dt>
|
|
<dd>The compute ID needed to compute pressure for thermodynamics does not
|
|
exist.</dd>
|
|
<dt><em>Pressure control can not be used with fix nvt</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pressure control can not be used with fix nvt/asphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pressure control can not be used with fix nvt/sllod</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pressure control can not be used with fix nvt/sphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pressure control must be used with fix nph</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pressure control must be used with fix nph/asphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pressure control must be used with fix nph/small</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pressure control must be used with fix nph/sphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pressure control must be used with fix nphug</em></dt>
|
|
<dd>A pressure control keyword (iso, aniso, tri, x, y, or z) must be
|
|
provided.</dd>
|
|
<dt><em>Pressure control must be used with fix npt</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pressure control must be used with fix npt/asphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pressure control must be used with fix npt/sphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Processor count in z must be 1 for 2d simulation</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Processor partitions do not match number of allocated processors</em></dt>
|
|
<dd>The total number of processors in all partitions must match the number
|
|
of processors LAMMPS is running on.</dd>
|
|
<dt><em>Processors command after simulation box is defined</em></dt>
|
|
<dd>The processors command cannot be used after a read_data, read_restart,
|
|
or create_box command.</dd>
|
|
<dt><em>Processors custom grid file is inconsistent</em></dt>
|
|
<dd>The vales in the custom file are not consistent with the number of
|
|
processors you are running on or the Px,Py,Pz settings of the
|
|
processors command. Or there was not a setting for every processor.</dd>
|
|
<dt><em>Processors grid numa and map style are incompatible</em></dt>
|
|
<dd>Using numa for gstyle in the processors command requires using
|
|
cart for the map option.</dd>
|
|
<dt><em>Processors part option and grid style are incompatible</em></dt>
|
|
<dd>Cannot use gstyle numa or custom with the part option.</dd>
|
|
<dt><em>Processors twogrid requires proc count be a multiple of core count</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pstart and Pstop must have the same value</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Python function evaluation failed</em></dt>
|
|
<dd>The Python function did not run succesfully and/or did not return a
|
|
value (if it is supposed to return a value). This is probably due to
|
|
some error condition in the function.</dd>
|
|
<dt><em>Python function is not callable</em></dt>
|
|
<dd>The provided Python code was run successfully, but it not
|
|
define a callable function with the required name.</dd>
|
|
<dt><em>Python invoke of undefined function</em></dt>
|
|
<dd>Cannot invoke a function that has not been previously defined.</dd>
|
|
<dt><em>Python variable does not match Python function</em></dt>
|
|
<dd>This matching is defined by the python-style variable and the python
|
|
command.</dd>
|
|
<dt><em>Python variable has no function</em></dt>
|
|
<dd>No python command was used to define the function associated with the
|
|
python-style variable.</dd>
|
|
<dt><em>QEQ with ‘newton pair off’ not supported</em></dt>
|
|
<dd>See the newton command. This is a restriction to use the QEQ fixes.</dd>
|
|
<dt><em>R0 < 0 for fix spring command</em></dt>
|
|
<dd>Equilibrium spring length is invalid.</dd>
|
|
<dt><em>RATTLE coordinate constraints are not satisfied up to desired tolerance</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>RATTLE determinant = 0.0</em></dt>
|
|
<dd>The determinant of the matrix being solved for a single cluster
|
|
specified by the fix rattle command is numerically invalid.</dd>
|
|
<dt><em>RATTLE failed</em></dt>
|
|
<dd>Certain constraints were not satisfied.</dd>
|
|
<dt><em>RATTLE velocity constraints are not satisfied up to desired tolerance</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Read dump of atom property that isn’t allocated</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Read rerun dump file timestep > specified stop</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Read restart MPI-IO input not allowed with % in filename</em></dt>
|
|
<dd>This is because a % signifies one file per processor and MPI-IO
|
|
creates one large file for all processors.</dd>
|
|
<dt><em>Read_data shrink wrap did not assign all atoms correctly</em></dt>
|
|
<dd>This is typically because the box-size specified in the data file is
|
|
large compared to the actual extent of atoms in a shrink-wrapped
|
|
dimension. When LAMMPS shrink-wraps the box atoms will be lost if the
|
|
processor they are re-assigned to is too far away. Choose a box
|
|
size closer to the actual extent of the atoms.</dd>
|
|
<dt><em>Read_dump command before simulation box is defined</em></dt>
|
|
<dd>The read_dump command cannot be used before a read_data, read_restart,
|
|
or create_box command.</dd>
|
|
<dt><em>Read_dump field not found in dump file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Read_dump triclinic status does not match simulation</em></dt>
|
|
<dd>Both the dump snapshot and the current LAMMPS simulation must
|
|
be using either an orthogonal or triclinic box.</dd>
|
|
<dt><em>Read_dump xyz fields do not have consistent scaling/wrapping</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Reading from MPI-IO filename when MPIIO package is not installed</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Reax_defs.h setting for NATDEF is too small</em></dt>
|
|
<dd>Edit the setting in the ReaxFF library and re-compile the
|
|
library and re-build LAMMPS.</dd>
|
|
<dt><em>Reax_defs.h setting for NNEIGHMAXDEF is too small</em></dt>
|
|
<dd>Edit the setting in the ReaxFF library and re-compile the
|
|
library and re-build LAMMPS.</dd>
|
|
<dt><em>Receiving partition in processors part command is already a receiver</em></dt>
|
|
<dd>Cannot specify a partition to be a receiver twice.</dd>
|
|
<dt><em>Region ID for compute chunk/atom does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Region ID for compute reduce/region does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Region ID for compute temp/region does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Region ID for dump custom does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Region ID for fix addforce does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Region ID for fix atom/swap does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Region ID for fix ave/spatial does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Region ID for fix aveforce does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Region ID for fix deposit does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Region ID for fix efield does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Region ID for fix evaporate does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Region ID for fix gcmc does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Region ID for fix heat does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Region ID for fix setforce does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Region ID for fix wall/region does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Region ID for group dynamic does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Region ID in variable formula does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Region cannot have 0 length rotation vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Region for fix oneway does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Region intersect region ID does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Region union or intersect cannot be dynamic</em></dt>
|
|
<dd>The sub-regions can be dynamic, but not the combined region.</dd>
|
|
<dt><em>Region union region ID does not exist</em></dt>
|
|
<dd>One or more of the region IDs specified by the region union command
|
|
does not exist.</dd>
|
|
<dt><em>Replacing a fix, but new style != old style</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Replicate command before simulation box is defined</em></dt>
|
|
<dd>The replicate command cannot be used before a read_data, read_restart,
|
|
or create_box command.</dd>
|
|
<dt><em>Replicate did not assign all atoms correctly</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Replicated system atom IDs are too big</em></dt>
|
|
<dd>See the setting for tagint in the src/lmptype.h file.</dd>
|
|
<dt><em>Replicated system is too big</em></dt>
|
|
<dd>See the setting for bigint in the src/lmptype.h file.</dd>
|
|
<dt><em>Required border comm not yet implemented with Kokkos</em></dt>
|
|
<dd>There are various limitations in the communication options supported
|
|
by Kokkos.</dd>
|
|
<dt><em>Rerun command before simulation box is defined</em></dt>
|
|
<dd>The rerun command cannot be used before a read_data, read_restart, or
|
|
create_box command.</dd>
|
|
<dt><em>Rerun dump file does not contain requested snapshot</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Resetting timestep size is not allowed with fix move</em></dt>
|
|
<dd>This is because fix move is moving atoms based on elapsed time.</dd>
|
|
<dt><em>Respa inner cutoffs are invalid</em></dt>
|
|
<dd>The first cutoff must be <= the second cutoff.</dd>
|
|
<dt><em>Respa levels must be >= 1</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Respa middle cutoffs are invalid</em></dt>
|
|
<dd>The first cutoff must be <= the second cutoff.</dd>
|
|
<dt><em>Restart file MPI-IO output not allowed with % in filename</em></dt>
|
|
<dd>This is because a % signifies one file per processor and MPI-IO
|
|
creates one large file for all processors.</dd>
|
|
<dt><em>Restart file byte ordering is not recognized</em></dt>
|
|
<dd>The file does not appear to be a LAMMPS restart file since it doesn’t
|
|
contain a recognized byte-orderomg flag at the beginning.</dd>
|
|
<dt><em>Restart file byte ordering is swapped</em></dt>
|
|
<dd>The file was written on a machine with different byte-ordering than
|
|
the machine you are reading it on. Convert it to a text data file
|
|
instead, on the machine you wrote it on.</dd>
|
|
<dt><em>Restart file incompatible with current version</em></dt>
|
|
<dd>This is probably because you are trying to read a file created with a
|
|
version of LAMMPS that is too old compared to the current version.
|
|
Use your older version of LAMMPS and convert the restart file
|
|
to a data file.</dd>
|
|
<dt><em>Restart file is a MPI-IO file</em></dt>
|
|
<dd>The file is inconsistent with the filename you specified for it.</dd>
|
|
<dt><em>Restart file is a multi-proc file</em></dt>
|
|
<dd>The file is inconsistent with the filename you specified for it.</dd>
|
|
<dt><em>Restart file is not a MPI-IO file</em></dt>
|
|
<dd>The file is inconsistent with the filename you specified for it.</dd>
|
|
<dt><em>Restart file is not a multi-proc file</em></dt>
|
|
<dd>The file is inconsistent with the filename you specified for it.</dd>
|
|
<dt><em>Restart variable returned a bad timestep</em></dt>
|
|
<dd>The variable must return a timestep greater than the current timestep.</dd>
|
|
<dt><em>Restrain atoms %d %d %d %d missing on proc %d at step %ld</em></dt>
|
|
<dd>The 4 atoms in a restrain dihedral specified by the fix restrain
|
|
command are not all accessible to a processor. This probably means an
|
|
atom has moved too far.</dd>
|
|
<dt><em>Restrain atoms %d %d %d missing on proc %d at step %ld</em></dt>
|
|
<dd>The 3 atoms in a restrain angle specified by the fix restrain
|
|
command are not all accessible to a processor. This probably means an
|
|
atom has moved too far.</dd>
|
|
<dt><em>Restrain atoms %d %d missing on proc %d at step %ld</em></dt>
|
|
<dd>The 2 atoms in a restrain bond specified by the fix restrain
|
|
command are not all accessible to a processor. This probably means an
|
|
atom has moved too far.</dd>
|
|
<dt><em>Reuse of compute ID</em></dt>
|
|
<dd>A compute ID cannot be used twice.</dd>
|
|
<dt><em>Reuse of dump ID</em></dt>
|
|
<dd>A dump ID cannot be used twice.</dd>
|
|
<dt><em>Reuse of molecule template ID</em></dt>
|
|
<dd>The template IDs must be unique.</dd>
|
|
<dt><em>Reuse of region ID</em></dt>
|
|
<dd>A region ID cannot be used twice.</dd>
|
|
<dt><em>Rigid body atoms %d %d missing on proc %d at step %ld</em></dt>
|
|
<dd>This means that an atom cannot find the atom that owns the rigid body
|
|
it is part of, or vice versa. The solution is to use the communicate
|
|
cutoff command to insure ghost atoms are acquired from far enough away
|
|
to encompass the max distance printed when the fix rigid/small command
|
|
was invoked.</dd>
|
|
<dt><em>Rigid body has degenerate moment of inertia</em></dt>
|
|
<dd>Fix poems will only work with bodies (collections of atoms) that have
|
|
non-zero principal moments of inertia. This means they must be 3 or
|
|
more non-collinear atoms, even with joint atoms removed.</dd>
|
|
<dt><em>Rigid fix must come before NPT/NPH fix</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Rmask function in equal-style variable formula</em></dt>
|
|
<dd>Rmask is per-atom operation.</dd>
|
|
<dt><em>Run command before simulation box is defined</em></dt>
|
|
<dd>The run command cannot be used before a read_data, read_restart, or
|
|
create_box command.</dd>
|
|
<dt><em>Run command start value is after start of run</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Run command stop value is before end of run</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Run_style command before simulation box is defined</em></dt>
|
|
<dd>The run_style command cannot be used before a read_data,
|
|
read_restart, or create_box command.</dd>
|
|
<dt><em>SRD bin size for fix srd differs from user request</em></dt>
|
|
<dd>Fix SRD had to adjust the bin size to fit the simulation box. See the
|
|
cubic keyword if you want this message to be an error vs warning.</dd>
|
|
<dt><em>SRD bins for fix srd are not cubic enough</em></dt>
|
|
<dd>The bin shape is not within tolerance of cubic. See the cubic
|
|
keyword if you want this message to be an error vs warning.</dd>
|
|
<dt><em>SRD particle %d started inside big particle %d on step %ld bounce %d</em></dt>
|
|
<dd>See the inside keyword if you want this message to be an error vs
|
|
warning.</dd>
|
|
<dt><em>SRD particle %d started inside wall %d on step %ld bounce %d</em></dt>
|
|
<dd>See the inside keyword if you want this message to be an error vs
|
|
warning.</dd>
|
|
<dt><em>Same dimension twice in fix ave/spatial</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Sending partition in processors part command is already a sender</em></dt>
|
|
<dd>Cannot specify a partition to be a sender twice.</dd>
|
|
<dt><em>Set command before simulation box is defined</em></dt>
|
|
<dd>The set command cannot be used before a read_data, read_restart,
|
|
or create_box command.</dd>
|
|
<dt><em>Set command floating point vector does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Set command integer vector does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Set command with no atoms existing</em></dt>
|
|
<dd>No atoms are yet defined so the set command cannot be used.</dd>
|
|
<dt><em>Set region ID does not exist</em></dt>
|
|
<dd>Region ID specified in set command does not exist.</dd>
|
|
<dt><em>Shake angles have different bond types</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Shake atoms %d %d %d %d missing on proc %d at step %ld</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Shake atoms %d %d %d missing on proc %d at step %ld</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Shake atoms %d %d missing on proc %d at step %ld</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Shake cluster of more than 4 atoms</em></dt>
|
|
<dd>A single cluster specified by the fix shake command can have no more
|
|
than 4 atoms.</dd>
|
|
<dt><em>Shake clusters are connected</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Shake determinant = 0.0</em></dt>
|
|
<dd>The determinant of the matrix being solved for a single cluster
|
|
specified by the fix shake command is numerically invalid.</dd>
|
|
<dt><em>Shake fix must come before NPT/NPH fix</em></dt>
|
|
<dd>NPT fix must be defined in input script after SHAKE fix, else the
|
|
SHAKE fix contribution to the pressure virial is incorrect.</dd>
|
|
<dt><em>Shear history overflow, boost neigh_modify one</em></dt>
|
|
<dd>There are too many neighbors of a single atom. Use the neigh_modify
|
|
command to increase the max number of neighbors allowed for one atom.
|
|
You may also want to boost the page size.</dd>
|
|
<dt><em>Small to big integers are not sized correctly</em></dt>
|
|
<dd>This error occurs whenthe sizes of smallint, imageint, tagint, bigint,
|
|
as defined in src/lmptype.h are not what is expected. Contact
|
|
the developers if this occurs.</dd>
|
|
<dt><em>Smallint setting in lmptype.h is invalid</em></dt>
|
|
<dd>It has to be the size of an integer.</dd>
|
|
<dt><em>Smallint setting in lmptype.h is not compatible</em></dt>
|
|
<dd>Smallint stored in restart file is not consistent with LAMMPS version
|
|
you are running.</dd>
|
|
<dt><em>Special list size exceeded in fix bond/create</em></dt>
|
|
<dd>See the read_data command for info on setting the “extra special per
|
|
atom” header value to allow for additional special values to be
|
|
stored.</dd>
|
|
<dt><em>Specified processors != physical processors</em></dt>
|
|
<dd>The 3d grid of processors defined by the processors command does not
|
|
match the number of processors LAMMPS is being run on.</dd>
|
|
<dt><em>Specified target stress must be uniaxial or hydrostatic</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Sqrt of negative value in variable formula</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Substitution for illegal variable</em></dt>
|
|
<dd>Input script line contained a variable that could not be substituted
|
|
for.</dd>
|
|
<dt><em>Support for writing images in JPEG format not included</em></dt>
|
|
<dd>LAMMPS was not built with the -DLAMMPS_JPEG switch in the Makefile.</dd>
|
|
<dt><em>Support for writing images in PNG format not included</em></dt>
|
|
<dd>LAMMPS was not built with the -DLAMMPS_PNG switch in the Makefile.</dd>
|
|
<dt><em>Support for writing movies not included</em></dt>
|
|
<dd>LAMMPS was not built with the -DLAMMPS_FFMPEG switch in the Makefile</dd>
|
|
<dt><em>System in data file is too big</em></dt>
|
|
<dd>See the setting for bigint in the src/lmptype.h file.</dd>
|
|
<dt><em>System is not charge neutral, net charge = %g</em></dt>
|
|
<dd>The total charge on all atoms on the system is not 0.0, which
|
|
is not valid for the long-range Coulombic solvers.</dd>
|
|
<dt><em>TAD nsteps must be multiple of t_event</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>TIP4P hydrogen has incorrect atom type</em></dt>
|
|
<dd>The TIP4P pairwise computation found an H atom whose type does not
|
|
agree with the specified H type.</dd>
|
|
<dt><em>TIP4P hydrogen is missing</em></dt>
|
|
<dd>The TIP4P pairwise computation failed to find the correct H atom
|
|
within a water molecule.</dd>
|
|
<dt><em>TMD target file did not list all group atoms</em></dt>
|
|
<dd>The target file for the fix tmd command did not list all atoms in the
|
|
fix group.</dd>
|
|
<dt><em>Tad command before simulation box is defined</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Tagint setting in lmptype.h is invalid</em></dt>
|
|
<dd>Tagint must be as large or larger than smallint.</dd>
|
|
<dt><em>Tagint setting in lmptype.h is not compatible</em></dt>
|
|
<dd>Format of tagint stored in restart file is not consistent with LAMMPS
|
|
version you are running. See the settings in src/lmptype.h</dd>
|
|
<dt><em>Target pressure for fix rigid/nph cannot be < 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Target pressure for fix rigid/npt/small cannot be < 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Target temperature for fix nvt/npt/nph cannot be 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Target temperature for fix rigid/npt cannot be 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Target temperature for fix rigid/npt/small cannot be 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Target temperature for fix rigid/nvt cannot be 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Target temperature for fix rigid/nvt/small cannot be 0.0</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Temper command before simulation box is defined</em></dt>
|
|
<dd>The temper command cannot be used before a read_data, read_restart, or
|
|
create_box command.</dd>
|
|
<dt><em>Temperature ID for fix bond/swap does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Temperature ID for fix box/relax does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Temperature ID for fix nvt/npt does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Temperature ID for fix press/berendsen does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Temperature ID for fix rigid nvt/npt/nph does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Temperature ID for fix temp/berendsen does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Temperature ID for fix temp/csvr does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Temperature ID for fix temp/rescale does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Temperature control can not be used with fix nph</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Temperature control can not be used with fix nph/asphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Temperature control can not be used with fix nph/sphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Temperature control must be used with fix nphug</em></dt>
|
|
<dd>The temp keyword must be provided.</dd>
|
|
<dt><em>Temperature control must be used with fix npt</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Temperature control must be used with fix npt/asphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Temperature control must be used with fix npt/sphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Temperature control must be used with fix nvt</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Temperature control must be used with fix nvt/asphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Temperature control must be used with fix nvt/sllod</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Temperature control must be used with fix nvt/sphere</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Temperature control must not be used with fix nph/small</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Temperature for fix nvt/sllod does not have a bias</em></dt>
|
|
<dd>The specified compute must compute temperature with a bias.</dd>
|
|
<dt><em>Tempering could not find thermo_pe compute</em></dt>
|
|
<dd>This compute is created by the thermo command. It must have been
|
|
explicitly deleted by a uncompute command.</dd>
|
|
<dt><em>Tempering fix ID is not defined</em></dt>
|
|
<dd>The fix ID specified by the temper command does not exist.</dd>
|
|
<dt><em>Tempering temperature fix is not valid</em></dt>
|
|
<dd>The fix specified by the temper command is not one that controls
|
|
temperature (nvt or langevin).</dd>
|
|
<dt><em>Test_descriptor_string already allocated</em></dt>
|
|
<dd>This is an internal error. Contact the developers.</dd>
|
|
<dt><em>The package gpu command is required for gpu styles</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Thermo and fix not computed at compatible times</em></dt>
|
|
<dd>Fixes generate values on specific timesteps. The thermo output
|
|
does not match these timesteps.</dd>
|
|
<dt><em>Thermo compute array is accessed out-of-range</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Thermo compute does not compute array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Thermo compute does not compute scalar</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Thermo compute does not compute vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Thermo compute vector is accessed out-of-range</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Thermo custom variable cannot be indexed</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Thermo custom variable is not equal-style variable</em></dt>
|
|
<dd>Only equal-style variables can be output with thermodynamics, not
|
|
atom-style variables.</dd>
|
|
<dt><em>Thermo every variable returned a bad timestep</em></dt>
|
|
<dd>The variable must return a timestep greater than the current timestep.</dd>
|
|
<dt><em>Thermo fix array is accessed out-of-range</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Thermo fix does not compute array</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Thermo fix does not compute scalar</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Thermo fix does not compute vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Thermo fix vector is accessed out-of-range</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Thermo keyword in variable requires thermo to use/init pe</em></dt>
|
|
<dd>You are using a thermo keyword in a variable that requires
|
|
potential energy to be calculated, but your thermo output
|
|
does not use it. Add it to your thermo output.</dd>
|
|
<dt><em>Thermo keyword in variable requires thermo to use/init press</em></dt>
|
|
<dd>You are using a thermo keyword in a variable that requires pressure to
|
|
be calculated, but your thermo output does not use it. Add it to your
|
|
thermo output.</dd>
|
|
<dt><em>Thermo keyword in variable requires thermo to use/init temp</em></dt>
|
|
<dd>You are using a thermo keyword in a variable that requires temperature
|
|
to be calculated, but your thermo output does not use it. Add it to
|
|
your thermo output.</dd>
|
|
<dt><em>Thermo style does not use press</em></dt>
|
|
<dd>Cannot use thermo_modify to set this parameter since the thermo_style
|
|
is not computing this quantity.</dd>
|
|
<dt><em>Thermo style does not use temp</em></dt>
|
|
<dd>Cannot use thermo_modify to set this parameter since the thermo_style
|
|
is not computing this quantity.</dd>
|
|
<dt><em>Thermo_modify every variable returned a bad timestep</em></dt>
|
|
<dd>The returned timestep is less than or equal to the current timestep.</dd>
|
|
<dt><em>Thermo_modify int format does not contain d character</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Thermo_modify pressure ID does not compute pressure</em></dt>
|
|
<dd>The specified compute ID does not compute pressure.</dd>
|
|
<dt><em>Thermo_modify temperature ID does not compute temperature</em></dt>
|
|
<dd>The specified compute ID does not compute temperature.</dd>
|
|
<dt><em>Thermo_style command before simulation box is defined</em></dt>
|
|
<dd>The thermo_style command cannot be used before a read_data,
|
|
read_restart, or create_box command.</dd>
|
|
<dt><em>This variable thermo keyword cannot be used between runs</em></dt>
|
|
<dd>Keywords that refer to time (such as cpu, elapsed) do not
|
|
make sense in between runs.</dd>
|
|
<dt><em>Threshhold for an atom property that isn’t allocated</em></dt>
|
|
<dd>A dump threshhold has been requested on a quantity that is
|
|
not defined by the atom style used in this simulation.</dd>
|
|
<dt><em>Timestep must be >= 0</em></dt>
|
|
<dd>Specified timestep is invalid.</dd>
|
|
<dt><em>Too big a problem to use velocity create loop all</em></dt>
|
|
<dd>The system size must fit in a 32-bit integer to use this option.</dd>
|
|
<dt><em>Too big a timestep</em></dt>
|
|
<dd>Specified timestep is too large.</dd>
|
|
<dt><em>Too big a timestep for dump dcd</em></dt>
|
|
<dd>The timestep must fit in a 32-bit integer to use this dump style.</dd>
|
|
<dt><em>Too big a timestep for dump xtc</em></dt>
|
|
<dd>The timestep must fit in a 32-bit integer to use this dump style.</dd>
|
|
<dt><em>Too few bits for lookup table</em></dt>
|
|
<dd>Table size specified via pair_modify command does not work with your
|
|
machine’s floating point representation.</dd>
|
|
<dt><em>Too many -pk arguments in command line</em></dt>
|
|
<dd>The string formed by concatenating the arguments is too long. Use a
|
|
package command in the input script instead.</dd>
|
|
<dt><em>Too many MSM grid levels</em></dt>
|
|
<dd>The max number of MSM grid levels is hardwired to 10.</dd>
|
|
<dt><em>Too many args in variable function</em></dt>
|
|
<dd>More args are used than any variable function allows.</dd>
|
|
<dt><em>Too many atom pairs for pair bop</em></dt>
|
|
<dd>The number of atomic pairs exceeds the expected number. Check your
|
|
atomic structure to ensure that it is realistic.</dd>
|
|
<dt><em>Too many atom sorting bins</em></dt>
|
|
<dd>This is likely due to an immense simulation box that has blown up
|
|
to a large size.</dd>
|
|
<dt><em>Too many atom triplets for pair bop</em></dt>
|
|
<dd>The number of three atom groups for angle determinations exceeds the
|
|
expected number. Check your atomic structrure to ensure that it is
|
|
realistic.</dd>
|
|
<dt><em>Too many atoms for dump dcd</em></dt>
|
|
<dd>The system size must fit in a 32-bit integer to use this dump
|
|
style.</dd>
|
|
<dt><em>Too many atoms for dump xtc</em></dt>
|
|
<dd>The system size must fit in a 32-bit integer to use this dump
|
|
style.</dd>
|
|
<dt><em>Too many atoms to dump sort</em></dt>
|
|
<dd>Cannot sort when running with more than 2^31 atoms.</dd>
|
|
<dt><em>Too many exponent bits for lookup table</em></dt>
|
|
<dd>Table size specified via pair_modify command does not work with your
|
|
machine’s floating point representation.</dd>
|
|
<dt><em>Too many groups</em></dt>
|
|
<dd>The maximum number of atom groups (including the “all” group) is
|
|
given by MAX_GROUP in group.cpp and is 32.</dd>
|
|
<dt><em>Too many iterations</em></dt>
|
|
<dd>You must use a number of iterations that fit in a 32-bit integer
|
|
for minimization.</dd>
|
|
<dt><em>Too many lines in one body in data file - boost MAXBODY</em></dt>
|
|
<dd>MAXBODY is a setting at the top of the src/read_data.cpp file.
|
|
Set it larger and re-compile the code.</dd>
|
|
<dt><em>Too many local+ghost atoms for neighbor list</em></dt>
|
|
<dd>The number of nlocal + nghost atoms on a processor
|
|
is limited by the size of a 32-bit integer with 2 bits
|
|
removed for masking 1-2, 1-3, 1-4 neighbors.</dd>
|
|
<dt><em>Too many mantissa bits for lookup table</em></dt>
|
|
<dd>Table size specified via pair_modify command does not work with your
|
|
machine’s floating point representation.</dd>
|
|
<dt><em>Too many masses for fix shake</em></dt>
|
|
<dd>The fix shake command cannot list more masses than there are atom
|
|
types.</dd>
|
|
<dt><em>Too many molecules for fix poems</em></dt>
|
|
<dd>The limit is 2^31 = ~2 billion molecules.</dd>
|
|
<dt><em>Too many molecules for fix rigid</em></dt>
|
|
<dd>The limit is 2^31 = ~2 billion molecules.</dd>
|
|
<dt><em>Too many neighbor bins</em></dt>
|
|
<dd>This is likely due to an immense simulation box that has blown up
|
|
to a large size.</dd>
|
|
<dt><em>Too many timesteps</em></dt>
|
|
<dd>The cummulative timesteps must fit in a 64-bit integer.</dd>
|
|
<dt><em>Too many timesteps for NEB</em></dt>
|
|
<dd>You must use a number of timesteps that fit in a 32-bit integer
|
|
for NEB.</dd>
|
|
<dt><em>Too many total atoms</em></dt>
|
|
<dd>See the setting for bigint in the src/lmptype.h file.</dd>
|
|
<dt><em>Too many total bits for bitmapped lookup table</em></dt>
|
|
<dd>Table size specified via pair_modify command is too large. Note that
|
|
a value of N generates a 2^N size table.</dd>
|
|
<dt><em>Too much buffered per-proc info for dump</em></dt>
|
|
<dd>The size of the buffered string must fit in a 32-bit integer for a
|
|
dump.</dd>
|
|
<dt><em>Too much per-proc info for dump</em></dt>
|
|
<dd>Number of local atoms times number of columns must fit in a 32-bit
|
|
integer for dump.</dd>
|
|
<dt><em>Tree structure in joint connections</em></dt>
|
|
<dd>Fix poems cannot (yet) work with coupled bodies whose joints connect
|
|
the bodies in a tree structure.</dd>
|
|
<dt><em>Triclinic box skew is too large</em></dt>
|
|
<dd>The displacement in a skewed direction must be less than half the box
|
|
length in that dimension. E.g. the xy tilt must be between -half and
|
|
+half of the x box length. This constraint can be relaxed by using
|
|
the box tilt command.</dd>
|
|
<dt><em>Tried to convert a double to int, but input_double > INT_MAX</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Trying to build an occasional neighbor list before initialization completed</em></dt>
|
|
<dd>This is not allowed. Source code caller needs to be modified.</dd>
|
|
<dt><em>Two fix ave commands using same compute chunk/atom command in incompatible ways</em></dt>
|
|
<dd>They are both attempting to “lock” the chunk/atom command so that the
|
|
chunk assignments persist for some number of timesteps, but are doing
|
|
it in different ways.</dd>
|
|
<dt><em>Two groups cannot be the same in fix spring couple</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>USER-CUDA mode requires CUDA variant of min style</em></dt>
|
|
<dd>CUDA mode is enabled, so the min style must include a cuda suffix.</dd>
|
|
<dt><em>USER-CUDA mode requires CUDA variant of run style</em></dt>
|
|
<dd>CUDA mode is enabled, so the run style must include a cuda suffix.</dd>
|
|
<dt><em>USER-CUDA package does not yet support comm_style tiled</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>USER-CUDA package requires a cuda enabled atom_style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Unable to initialize accelerator for use</em></dt>
|
|
<dd>There was a problem initializing an accelerator for the gpu package</dd>
|
|
<dt><em>Unbalanced quotes in input line</em></dt>
|
|
<dd>No matching end double quote was found following a leading double
|
|
quote.</dd>
|
|
<dt><em>Unexpected end of -reorder file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Unexpected end of AngleCoeffs section</em></dt>
|
|
<dd>Read a blank line.</dd>
|
|
<dt><em>Unexpected end of BondCoeffs section</em></dt>
|
|
<dd>Read a blank line.</dd>
|
|
<dt><em>Unexpected end of DihedralCoeffs section</em></dt>
|
|
<dd>Read a blank line.</dd>
|
|
<dt><em>Unexpected end of ImproperCoeffs section</em></dt>
|
|
<dd>Read a blank line.</dd>
|
|
<dt><em>Unexpected end of PairCoeffs section</em></dt>
|
|
<dd>Read a blank line.</dd>
|
|
<dt><em>Unexpected end of custom file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Unexpected end of data file</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Unexpected end of dump file</em></dt>
|
|
<dd>A read operation from the file failed.</dd>
|
|
<dt><em>Unexpected end of fix rigid file</em></dt>
|
|
<dd>A read operation from the file failed.</dd>
|
|
<dt><em>Unexpected end of fix rigid/small file</em></dt>
|
|
<dd>A read operation from the file failed.</dd>
|
|
<dt><em>Unexpected end of molecule file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Unexpected end of neb file</em></dt>
|
|
<dd>A read operation from the file failed.</dd>
|
|
<dt><em>Units command after simulation box is defined</em></dt>
|
|
<dd>The units command cannot be used after a read_data, read_restart, or
|
|
create_box command.</dd>
|
|
<dt><em>Universe/uloop variable count < # of partitions</em></dt>
|
|
<dd>A universe or uloop style variable must specify a number of values >= to the
|
|
number of processor partitions.</dd>
|
|
<dt><em>Unknown angle style</em></dt>
|
|
<dd>The choice of angle style is unknown.</dd>
|
|
<dt><em>Unknown atom style</em></dt>
|
|
<dd>The choice of atom style is unknown.</dd>
|
|
<dt><em>Unknown body style</em></dt>
|
|
<dd>The choice of body style is unknown.</dd>
|
|
<dt><em>Unknown bond style</em></dt>
|
|
<dd>The choice of bond style is unknown.</dd>
|
|
<dt><em>Unknown command: %s</em></dt>
|
|
<dd>The command is not known to LAMMPS. Check the input script.</dd>
|
|
<dt><em>Unknown compute style</em></dt>
|
|
<dd>The choice of compute style is unknown.</dd>
|
|
<dt><em>Unknown dihedral style</em></dt>
|
|
<dd>The choice of dihedral style is unknown.</dd>
|
|
<dt><em>Unknown dump reader style</em></dt>
|
|
<dd>The choice of dump reader style via the format keyword is unknown.</dd>
|
|
<dt><em>Unknown dump style</em></dt>
|
|
<dd>The choice of dump style is unknown.</dd>
|
|
<dt><em>Unknown error in GPU library</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Unknown fix style</em></dt>
|
|
<dd>The choice of fix style is unknown.</dd>
|
|
<dt><em>Unknown identifier in data file: %s</em></dt>
|
|
<dd>A section of the data file cannot be read by LAMMPS.</dd>
|
|
<dt><em>Unknown improper style</em></dt>
|
|
<dd>The choice of improper style is unknown.</dd>
|
|
<dt><em>Unknown keyword in thermo_style custom command</em></dt>
|
|
<dd>One or more specified keywords are not recognized.</dd>
|
|
<dt><em>Unknown kspace style</em></dt>
|
|
<dd>The choice of kspace style is unknown.</dd>
|
|
<dt><em>Unknown pair style</em></dt>
|
|
<dd>The choice of pair style is unknown.</dd>
|
|
<dt><em>Unknown pair_modify hybrid sub-style</em></dt>
|
|
<dd>The choice of sub-style is unknown.</dd>
|
|
<dt><em>Unknown region style</em></dt>
|
|
<dd>The choice of region style is unknown.</dd>
|
|
<dt><em>Unknown section in molecule file</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Unknown table style in angle style table</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Unknown table style in bond style table</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Unknown table style in pair_style command</em></dt>
|
|
<dd>Style of table is invalid for use with pair_style table command.</dd>
|
|
<dt><em>Unknown unit_style</em></dt>
|
|
<dd>Self-explanatory. Check the input script or data file.</dd>
|
|
<dt><em>Unrecognized lattice type in MEAM file 1</em></dt>
|
|
<dd>The lattice type in an entry of the MEAM library file is not
|
|
valid.</dd>
|
|
<dt><em>Unrecognized lattice type in MEAM file 2</em></dt>
|
|
<dd>The lattice type in an entry of the MEAM parameter file is not
|
|
valid.</dd>
|
|
<dt><em>Unrecognized pair style in compute pair command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Unrecognized virial argument in pair_style command</em></dt>
|
|
<dd>Only two options are supported: LAMMPSvirial and KIMvirial</dd>
|
|
<dt><em>Unsupported mixing rule in kspace_style ewald/disp</em></dt>
|
|
<dd>Only geometric mixing is supported.</dd>
|
|
<dt><em>Unsupported order in kspace_style ewald/disp</em></dt>
|
|
<dd>Only 1/r^6 dispersion or dipole terms are supported.</dd>
|
|
<dt><em>Unsupported order in kspace_style pppm/disp, pair_style %s</em></dt>
|
|
<dd>Only pair styles with 1/r and 1/r^6 dependence are currently supported.</dd>
|
|
<dt><em>Using fix nvt/sllod with inconsistent fix deform remap option</em></dt>
|
|
<dd>Fix nvt/sllod requires that deforming atoms have a velocity profile
|
|
provided by “remap v” as a fix deform option.</dd>
|
|
<dt><em>Using fix nvt/sllod with no fix deform defined</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Using fix srd with inconsistent fix deform remap option</em></dt>
|
|
<dd>When shearing the box in an SRD simulation, the remap v option for fix
|
|
deform needs to be used.</dd>
|
|
<dt><em>Using pair lubricate with inconsistent fix deform remap option</em></dt>
|
|
<dd>Must use remap v option with fix deform with this pair style.</dd>
|
|
<dt><em>Using pair lubricate/poly with inconsistent fix deform remap option</em></dt>
|
|
<dd>If fix deform is used, the remap v option is required.</dd>
|
|
<dt><em>Using suffix cuda without USER-CUDA package enabled</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Using suffix gpu without GPU package installed</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Using suffix intel without USER-INTEL package installed</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Using suffix kk without KOKKOS package enabled</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Using suffix omp without USER-OMP package installed</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable ID in variable formula does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable atom ID is too large</em></dt>
|
|
<dd>Specified ID is larger than the maximum allowed atom ID.</dd>
|
|
<dt><em>Variable evaluation before simulation box is defined</em></dt>
|
|
<dd>Cannot evaluate a compute or fix or atom-based value in a variable
|
|
before the simulation has been setup.</dd>
|
|
<dt><em>Variable evaluation in fix wall gave bad value</em></dt>
|
|
<dd>The returned value for epsilon or sigma < 0.0.</dd>
|
|
<dt><em>Variable evaluation in region gave bad value</em></dt>
|
|
<dd>Variable returned a radius < 0.0.</dd>
|
|
<dt><em>Variable for compute ti is invalid style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable for create_atoms is invalid style</em></dt>
|
|
<dd>The variables must be equal-style variables.</dd>
|
|
<dt><em>Variable for dump every is invalid style</em></dt>
|
|
<dd>Only equal-style variables can be used.</dd>
|
|
<dt><em>Variable for dump image center is invalid style</em></dt>
|
|
<dd>Must be an equal-style variable.</dd>
|
|
<dt><em>Variable for dump image persp is invalid style</em></dt>
|
|
<dd>Must be an equal-style variable.</dd>
|
|
<dt><em>Variable for dump image phi is invalid style</em></dt>
|
|
<dd>Must be an equal-style variable.</dd>
|
|
<dt><em>Variable for dump image theta is invalid style</em></dt>
|
|
<dd>Must be an equal-style variable.</dd>
|
|
<dt><em>Variable for dump image zoom is invalid style</em></dt>
|
|
<dd>Must be an equal-style variable.</dd>
|
|
<dt><em>Variable for fix adapt is invalid style</em></dt>
|
|
<dd>Only equal-style variables can be used.</dd>
|
|
<dt><em>Variable for fix addforce is invalid style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable for fix aveforce is invalid style</em></dt>
|
|
<dd>Only equal-style variables can be used.</dd>
|
|
<dt><em>Variable for fix deform is invalid style</em></dt>
|
|
<dd>The variable must be an equal-style variable.</dd>
|
|
<dt><em>Variable for fix efield is invalid style</em></dt>
|
|
<dd>The variable must be an equal- or atom-style variable.</dd>
|
|
<dt><em>Variable for fix gravity is invalid style</em></dt>
|
|
<dd>Only equal-style variables can be used.</dd>
|
|
<dt><em>Variable for fix heat is invalid style</em></dt>
|
|
<dd>Only equal-style or atom-style variables can be used.</dd>
|
|
<dt><em>Variable for fix indent is invalid style</em></dt>
|
|
<dd>Only equal-style variables can be used.</dd>
|
|
<dt><em>Variable for fix indent is not equal style</em></dt>
|
|
<dd>Only equal-style variables can be used.</dd>
|
|
<dt><em>Variable for fix langevin is invalid style</em></dt>
|
|
<dd>It must be an equal-style variable.</dd>
|
|
<dt><em>Variable for fix move is invalid style</em></dt>
|
|
<dd>Only equal-style variables can be used.</dd>
|
|
<dt><em>Variable for fix setforce is invalid style</em></dt>
|
|
<dd>Only equal-style variables can be used.</dd>
|
|
<dt><em>Variable for fix temp/berendsen is invalid style</em></dt>
|
|
<dd>Only equal-style variables can be used.</dd>
|
|
<dt><em>Variable for fix temp/csvr is invalid style</em></dt>
|
|
<dd>Only equal-style variables can be used.</dd>
|
|
<dt><em>Variable for fix temp/rescale is invalid style</em></dt>
|
|
<dd>Only equal-style variables can be used.</dd>
|
|
<dt><em>Variable for fix wall is invalid style</em></dt>
|
|
<dd>Only equal-style variables can be used.</dd>
|
|
<dt><em>Variable for fix wall/reflect is invalid style</em></dt>
|
|
<dd>Only equal-style variables can be used.</dd>
|
|
<dt><em>Variable for fix wall/srd is invalid style</em></dt>
|
|
<dd>Only equal-style variables can be used.</dd>
|
|
<dt><em>Variable for group dynamic is invalid style</em></dt>
|
|
<dd>The variable must be an atom-style variable.</dd>
|
|
<dt><em>Variable for group is invalid style</em></dt>
|
|
<dd>Only atom-style variables can be used.</dd>
|
|
<dt><em>Variable for region cylinder is invalid style</em></dt>
|
|
<dd>Only equal-style varaibles are allowed.</dd>
|
|
<dt><em>Variable for region is invalid style</em></dt>
|
|
<dd>Only equal-style variables can be used.</dd>
|
|
<dt><em>Variable for region is not equal style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable for region sphere is invalid style</em></dt>
|
|
<dd>Only equal-style varaibles are allowed.</dd>
|
|
<dt><em>Variable for restart is invalid style</em></dt>
|
|
<dd>Only equal-style variables can be used.</dd>
|
|
<dt><em>Variable for set command is invalid style</em></dt>
|
|
<dd>Only atom-style variables can be used.</dd>
|
|
<dt><em>Variable for thermo every is invalid style</em></dt>
|
|
<dd>Only equal-style variables can be used.</dd>
|
|
<dt><em>Variable for velocity set is invalid style</em></dt>
|
|
<dd>Only atom-style variables can be used.</dd>
|
|
<dt><em>Variable for voronoi radius is not atom style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable formula compute array is accessed out-of-range</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable formula compute vector is accessed out-of-range</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable formula fix array is accessed out-of-range</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable formula fix vector is accessed out-of-range</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable has circular dependency</em></dt>
|
|
<dd>A circular dependency is when variable “a” in used by variable “b” and
|
|
variable “b” is also used by varaible “a”. Circular dependencies with
|
|
longer chains of dependence are also not allowed.</dd>
|
|
<dt><em>Variable name between brackets must be alphanumeric or underscore characters</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for compute chunk/atom does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for compute reduce does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for compute ti does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for create_atoms does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for dump every does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for dump image center does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for dump image persp does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for dump image phi does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for dump image theta does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for dump image zoom does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for fix adapt does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for fix addforce does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for fix ave/atom does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for fix ave/chunk does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for fix ave/correlate does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for fix ave/histo does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for fix ave/spatial does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for fix ave/time does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for fix aveforce does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for fix deform does not exist</em></dt>
|
|
<dd>Self-explantory.</dd>
|
|
<dt><em>Variable name for fix efield does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for fix gravity does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for fix heat does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for fix indent does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for fix langevin does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for fix move does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for fix setforce does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for fix store/state does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for fix temp/berendsen does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for fix temp/csvr does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for fix temp/rescale does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for fix vector does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for fix wall does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for fix wall/reflect does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for fix wall/srd does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for group does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for group dynamic does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for region cylinder does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for region does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for region sphere does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for restart does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for set command does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for thermo every does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for velocity set does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name for voronoi radius does not exist</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable name must be alphanumeric or underscore characters</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Variable uses atom property that isn’t allocated</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Velocity command before simulation box is defined</em></dt>
|
|
<dd>The velocity command cannot be used before a read_data, read_restart,
|
|
or create_box command.</dd>
|
|
<dt><em>Velocity command with no atoms existing</em></dt>
|
|
<dd>A velocity command has been used, but no atoms yet exist.</dd>
|
|
<dt><em>Velocity ramp in z for a 2d problem</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Velocity rigid used with non-rigid fix-ID</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Velocity temperature ID does calculate a velocity bias</em></dt>
|
|
<dd>The specified compute must compute a bias for temperature.</dd>
|
|
<dt><em>Velocity temperature ID does not compute temperature</em></dt>
|
|
<dd>The compute ID given to the velocity command must compute
|
|
temperature.</dd>
|
|
<dt><em>Verlet/split can only currently be used with comm_style brick</em></dt>
|
|
<dd>This is a current restriction in LAMMPS.</dd>
|
|
<dt><em>Verlet/split does not yet support TIP4P</em></dt>
|
|
<dd>This is a current limitation.</dd>
|
|
<dt><em>Verlet/split requires 2 partitions</em></dt>
|
|
<dd>See the -partition command-line switch.</dd>
|
|
<dt><em>Verlet/split requires Rspace partition layout be multiple of Kspace partition layout in each dim</em></dt>
|
|
<dd>This is controlled by the processors command.</dd>
|
|
<dt><em>Verlet/split requires Rspace partition size be multiple of Kspace partition size</em></dt>
|
|
<dd>This is so there is an equal number of Rspace processors for every
|
|
Kspace processor.</dd>
|
|
<dt><em>Virial was not tallied on needed timestep</em></dt>
|
|
<dd>You are using a thermo keyword that requires potentials to
|
|
have tallied the virial, but they didn’t on this timestep. See the
|
|
variable doc page for ideas on how to make this work.</dd>
|
|
<dt><em>Voro++ error: narea and neigh have a different size</em></dt>
|
|
<dd>This error is returned by the Voro++ library.</dd>
|
|
<dt><em>Wall defined twice in fix wall command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Wall defined twice in fix wall/reflect command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Wall defined twice in fix wall/srd command</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Water H epsilon must be 0.0 for pair style lj/cut/tip4p/cut</em></dt>
|
|
<dd>This is because LAMMPS does not compute the Lennard-Jones interactions
|
|
with these particles for efficiency reasons.</dd>
|
|
<dt><em>Water H epsilon must be 0.0 for pair style lj/cut/tip4p/long</em></dt>
|
|
<dd>This is because LAMMPS does not compute the Lennard-Jones interactions
|
|
with these particles for efficiency reasons.</dd>
|
|
<dt><em>Water H epsilon must be 0.0 for pair style lj/long/tip4p/long</em></dt>
|
|
<dd>This is because LAMMPS does not compute the Lennard-Jones interactions
|
|
with these particles for efficiency reasons.</dd>
|
|
<dt><em>World variable count doesn’t match # of partitions</em></dt>
|
|
<dd>A world-style variable must specify a number of values equal to the
|
|
number of processor partitions.</dd>
|
|
<dt><em>Write_data command before simulation box is defined</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Write_restart command before simulation box is defined</em></dt>
|
|
<dd>The write_restart command cannot be used before a read_data,
|
|
read_restart, or create_box command.</dd>
|
|
<dt><em>Writing to MPI-IO filename when MPIIO package is not installed</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Zero length rotation vector with displace_atoms</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Zero length rotation vector with fix move</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Zero-length lattice orient vector</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
</dl>
|
|
</div>
|
|
<div class="section" id="warnings">
|
|
<span id="warn"></span><h2>12.5. Warnings:<a class="headerlink" href="#warnings" title="Permalink to this headline">¶</a></h2>
|
|
<dl class="docutils">
|
|
<dt><em>Adjusting Coulombic cutoff for MSM, new cutoff = %g</em></dt>
|
|
<dd>The adjust/cutoff command is turned on and the Coulombic cutoff has been
|
|
adjusted to match the user-specified accuracy.</dd>
|
|
<dt><em>Angle atoms missing at step %ld</em></dt>
|
|
<dd>One or more of 3 atoms needed to compute a particular angle are
|
|
missing on this processor. Typically this is because the pairwise
|
|
cutoff is set too short or the angle has blown apart and an atom is
|
|
too far away.</dd>
|
|
<dt><em>Angle style in data file differs from currently defined angle style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Atom style in data file differs from currently defined atom style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Bond atom missing in box size check</em></dt>
|
|
<dd>The 2nd atoms needed to compute a particular bond is missing on this
|
|
processor. Typically this is because the pairwise cutoff is set too
|
|
short or the bond has blown apart and an atom is too far away.</dd>
|
|
<dt><em>Bond atom missing in image check</em></dt>
|
|
<dd>The 2nd atom in a particular bond is missing on this processor.
|
|
Typically this is because the pairwise cutoff is set too short or the
|
|
bond has blown apart and an atom is too far away.</dd>
|
|
<dt><em>Bond atoms missing at step %ld</em></dt>
|
|
<dd>The 2nd atom needed to compute a particular bond is missing on this
|
|
processor. Typically this is because the pairwise cutoff is set too
|
|
short or the bond has blown apart and an atom is too far away.</dd>
|
|
<dt><em>Bond style in data file differs from currently defined bond style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Bond/angle/dihedral extent > half of periodic box length</em></dt>
|
|
<dd>This is a restriction because LAMMPS can be confused about which image
|
|
of an atom in the bonded interaction is the correct one to use.
|
|
“Extent” in this context means the maximum end-to-end length of the
|
|
bond/angle/dihedral. LAMMPS computes this by taking the maximum bond
|
|
length, multiplying by the number of bonds in the interaction (e.g. 3
|
|
for a dihedral) and adding a small amount of stretch.</dd>
|
|
<dt><em>Both groups in compute group/group have a net charge; the Kspace boundary correction to energy will be non-zero</em></dt>
|
|
<dd>Self-explantory.</dd>
|
|
<dt><em>Cannot count rigid body degrees-of-freedom before bodies are fully initialized</em></dt>
|
|
<dd>This means the temperature associated with the rigid bodies may be
|
|
incorrect on this timestep.</dd>
|
|
<dt><em>Cannot count rigid body degrees-of-freedom before bodies are initialized</em></dt>
|
|
<dd>This means the temperature associated with the rigid bodies may be
|
|
incorrect on this timestep.</dd>
|
|
<dt><em>Cannot include log terms without 1/r terms; setting flagHI to 1</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Cannot include log terms without 1/r terms; setting flagHI to 1.</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Charges are set, but coulombic solver is not used</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Charges did not converge at step %ld: %lg</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Communication cutoff is too small for SNAP micro load balancing, increased to %lf</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Compute cna/atom cutoff may be too large to find ghost atom neighbors</em></dt>
|
|
<dd>The neighbor cutoff used may not encompass enough ghost atoms
|
|
to perform this operation correctly.</dd>
|
|
<dt><em>Computing temperature of portions of rigid bodies</em></dt>
|
|
<dd>The group defined by the temperature compute does not encompass all
|
|
the atoms in one or more rigid bodies, so the change in
|
|
degrees-of-freedom for the atoms in those partial rigid bodies will
|
|
not be accounted for.</dd>
|
|
<dt><em>Create_bonds max distance > minimum neighbor cutoff</em></dt>
|
|
<dd>This means atom pairs for some atom types may not be in the neighbor
|
|
list and thus no bond can be created between them.</dd>
|
|
<dt><em>Delete_atoms cutoff > minimum neighbor cutoff</em></dt>
|
|
<dd>This means atom pairs for some atom types may not be in the neighbor
|
|
list and thus an atom in that pair cannot be deleted.</dd>
|
|
<dt><em>Dihedral atoms missing at step %ld</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Dihedral problem</em></dt>
|
|
<dd>Conformation of the 4 listed dihedral atoms is extreme; you may want
|
|
to check your simulation geometry.</dd>
|
|
<dt><em>Dihedral problem: %d %ld %d %d %d %d</em></dt>
|
|
<dd>Conformation of the 4 listed dihedral atoms is extreme; you may want
|
|
to check your simulation geometry.</dd>
|
|
<dt><em>Dihedral style in data file differs from currently defined dihedral style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Dump dcd/xtc timestamp may be wrong with fix dt/reset</em></dt>
|
|
<dd>If the fix changes the timestep, the dump dcd file will not
|
|
reflect the change.</dd>
|
|
<dt><em>Estimated error in splitting of dispersion coeffs is %g</em></dt>
|
|
<dd>Error is greater than 0.0001 percent.</dd>
|
|
<dt><em>Ewald/disp Newton solver failed, using old method to estimate g_ewald</em></dt>
|
|
<dd>Self-explanatory. Choosing a different cutoff value may help.</dd>
|
|
<dt><em>FENE bond too long</em></dt>
|
|
<dd>A FENE bond has stretched dangerously far. It’s interaction strength
|
|
will be truncated to attempt to prevent the bond from blowing up.</dd>
|
|
<dt><em>FENE bond too long: %ld %d %d %g</em></dt>
|
|
<dd>A FENE bond has stretched dangerously far. It’s interaction strength
|
|
will be truncated to attempt to prevent the bond from blowing up.</dd>
|
|
<dt><em>FENE bond too long: %ld %g</em></dt>
|
|
<dd>A FENE bond has stretched dangerously far. It’s interaction strength
|
|
will be truncated to attempt to prevent the bond from blowing up.</dd>
|
|
<dt><em>Fix SRD walls overlap but fix srd overlap not set</em></dt>
|
|
<dd>You likely want to set this in your input script.</dd>
|
|
<dt><em>Fix bond/swap will ignore defined angles</em></dt>
|
|
<dd>See the doc page for fix bond/swap for more info on this
|
|
restriction.</dd>
|
|
<dt><em>Fix evaporate may delete atom with non-zero molecule ID</em></dt>
|
|
<dd>This is probably an error, since you should not delete only one atom
|
|
of a molecule.</dd>
|
|
<dt><em>Fix gcmc using full_energy option</em></dt>
|
|
<dd>Fix gcmc has automatically turned on the full_energy option since it
|
|
is required for systems like the one specified by the user. User input
|
|
included one or more of the following: kspace, triclinic, a hybrid
|
|
pair style, an eam pair style, or no “single” function for the pair
|
|
style.</dd>
|
|
<dt><em>Fix move does not update angular momentum</em></dt>
|
|
<dd>Atoms store this quantity, but fix move does not (yet) update it.</dd>
|
|
<dt><em>Fix move does not update quaternions</em></dt>
|
|
<dd>Atoms store this quantity, but fix move does not (yet) update it.</dd>
|
|
<dt><em>Fix qeq CG convergence failed (%g) after %d iterations at %ld step</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix qeq has non-zero lower Taper radius cutoff</em></dt>
|
|
<dd>Absolute value must be <= 0.01.</dd>
|
|
<dt><em>Fix qeq has very low Taper radius cutoff</em></dt>
|
|
<dd>Value should typically be >= 5.0.</dd>
|
|
<dt><em>Fix qeq/dynamic tolerance may be too small for damped dynamics</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Fix rattle should come after all other integration fixes</em></dt>
|
|
<dd>This fix is designed to work after all other integration fixes change
|
|
atom positions. Thus it should be the last integration fix specified.
|
|
If not, it will not satisfy the desired constraints as well as it
|
|
otherwise would.</dd>
|
|
<dt><em>Fix recenter should come after all other integration fixes</em></dt>
|
|
<dd>Other fixes may change the position of the center-of-mass, so
|
|
fix recenter should come last.</dd>
|
|
<dt><em>Fix srd SRD moves may trigger frequent reneighboring</em></dt>
|
|
<dd>This is because the SRD particles may move long distances.</dd>
|
|
<dt><em>Fix srd grid size > 1/4 of big particle diameter</em></dt>
|
|
<dd>This may cause accuracy problems.</dd>
|
|
<dt><em>Fix srd particle moved outside valid domain</em></dt>
|
|
<dd>This may indicate a problem with your simulation parameters.</dd>
|
|
<dt><em>Fix srd particles may move > big particle diameter</em></dt>
|
|
<dd>This may cause accuracy problems.</dd>
|
|
<dt><em>Fix srd viscosity < 0.0 due to low SRD density</em></dt>
|
|
<dd>This may cause accuracy problems.</dd>
|
|
<dt><em>Fix thermal/conductivity comes before fix ave/spatial</em></dt>
|
|
<dd>The order of these 2 fixes in your input script is such that fix
|
|
thermal/conductivity comes first. If you are using fix ave/spatial to
|
|
measure the temperature profile induced by fix viscosity, then this
|
|
may cause a glitch in the profile since you are averaging immediately
|
|
after swaps have occurred. Flipping the order of the 2 fixes
|
|
typically helps.</dd>
|
|
<dt><em>Fix viscosity comes before fix ave/spatial</em></dt>
|
|
<dd>The order of these 2 fixes in your input script is such that
|
|
fix viscosity comes first. If you are using fix ave/spatial
|
|
to measure the velocity profile induced by fix viscosity, then
|
|
this may cause a glitch in the profile since you are averaging
|
|
immediately after swaps have occurred. Flipping the order
|
|
of the 2 fixes typically helps.</dd>
|
|
<dt><em>Fixes cannot send data in Kokkos communication, switching to classic communication</em></dt>
|
|
<dd>This is current restriction with Kokkos.</dd>
|
|
<dt><em>For better accuracy use ‘pair_modify table 0’</em></dt>
|
|
<dd>The user-specified force accuracy cannot be achieved unless the table
|
|
feature is disabled by using ‘pair_modify table 0’.</dd>
|
|
<dt><em>Geometric mixing assumed for 1/r^6 coefficients</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Group for fix_modify temp != fix group</em></dt>
|
|
<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.</dd>
|
|
<dt><em>H matrix size has been exceeded: m_fill=%d H.m=%d\n</em></dt>
|
|
<dd>This is the size of the matrix.</dd>
|
|
<dt><em>Improper atoms missing at step %ld</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Improper problem: %d %ld %d %d %d %d</em></dt>
|
|
<dd>Conformation of the 4 listed improper atoms is extreme; you may want
|
|
to check your simulation geometry.</dd>
|
|
<dt><em>Improper style in data file differs from currently defined improper style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Inconsistent image flags</em></dt>
|
|
<dd>The image flags for a pair on bonded atoms appear to be inconsistent.
|
|
Inconsistent means that when the coordinates of the two atoms are
|
|
unwrapped using the image flags, the two atoms are far apart.
|
|
Specifically they are further apart than half a periodic box length.
|
|
Or they are more than a box length apart in a non-periodic dimension.
|
|
This is usually due to the initial data file not having correct image
|
|
flags for the 2 atoms in a bond that straddles a periodic boundary.
|
|
They should be different by 1 in that case. This is a warning because
|
|
inconsistent image flags will not cause problems for dynamics or most
|
|
LAMMPS simulations. However they can cause problems when such atoms
|
|
are used with the fix rigid or replicate commands.</dd>
|
|
<dt><em>KIM Model does not provide `energy’; Potential energy will be zero</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>KIM Model does not provide `forces’; Forces will be zero</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>KIM Model does not provide `particleEnergy’; energy per atom will be zero</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>KIM Model does not provide `particleVirial’; virial per atom will be zero</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Kspace_modify slab param < 2.0 may cause unphysical behavior</em></dt>
|
|
<dd>The kspace_modify slab parameter should be larger to insure periodic
|
|
grids padded with empty space do not overlap.</dd>
|
|
<dt><em>Less insertions than requested</em></dt>
|
|
<dd>The fix pour command was unsuccessful at finding open space
|
|
for as many particles as it tried to insert.</dd>
|
|
<dt><em>Library error in lammps_gather_atoms</em></dt>
|
|
<dd>This library function cannot be used if atom IDs are not defined
|
|
or are not consecutively numbered.</dd>
|
|
<dt><em>Library error in lammps_scatter_atoms</em></dt>
|
|
<dd>This library function cannot be used if atom IDs are not defined or
|
|
are not consecutively numbered, or if no atom map is defined. See the
|
|
atom_modify command for details about atom maps.</dd>
|
|
<dt><em>Lost atoms via change_box: original %ld current %ld</em></dt>
|
|
<dd>The command options you have used caused atoms to be lost.</dd>
|
|
<dt><em>Lost atoms via displace_atoms: original %ld current %ld</em></dt>
|
|
<dd>The command options you have used caused atoms to be lost.</dd>
|
|
<dt><em>Lost atoms: original %ld current %ld</em></dt>
|
|
<dd>Lost atoms are checked for each time thermo output is done. See the
|
|
thermo_modify lost command for options. Lost atoms usually indicate
|
|
bad dynamics, e.g. atoms have been blown far out of the simulation
|
|
box, or moved futher than one processor’s sub-domain away before
|
|
reneighboring.</dd>
|
|
<dt><em>MSM mesh too small, increasing to 2 points in each direction</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Mismatch between velocity and compute groups</em></dt>
|
|
<dd>The temperature computation used by the velocity command will not be
|
|
on the same group of atoms that velocities are being set for.</dd>
|
|
<dt><em>Mixing forced for lj coefficients</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Molecule attributes do not match system attributes</em></dt>
|
|
<dd>An attribute is specified (e.g. diameter, charge) that is
|
|
not defined for the specified atom style.</dd>
|
|
<dt><em>Molecule has bond topology but no special bond settings</em></dt>
|
|
<dd>This means the bonded atoms will not be excluded in pair-wise
|
|
interactions.</dd>
|
|
<dt><em>Molecule template for create_atoms has multiple molecules</em></dt>
|
|
<dd>The create_atoms command will only create molecules of a single type,
|
|
i.e. the first molecule in the template.</dd>
|
|
<dt><em>Molecule template for fix gcmc has multiple molecules</em></dt>
|
|
<dd>The fix gcmc command will only create molecules of a single type,
|
|
i.e. the first molecule in the template.</dd>
|
|
<dt><em>Molecule template for fix shake has multiple molecules</em></dt>
|
|
<dd>The fix shake command will only recoginze molecules of a single
|
|
type, i.e. the first molecule in the template.</dd>
|
|
<dt><em>More than one compute centro/atom</em></dt>
|
|
<dd>It is not efficient to use compute centro/atom more than once.</dd>
|
|
<dt><em>More than one compute cluster/atom</em></dt>
|
|
<dd>It is not efficient to use compute cluster/atom more than once.</dd>
|
|
<dt><em>More than one compute cna/atom defined</em></dt>
|
|
<dd>It is not efficient to use compute cna/atom more than once.</dd>
|
|
<dt><em>More than one compute contact/atom</em></dt>
|
|
<dd>It is not efficient to use compute contact/atom more than once.</dd>
|
|
<dt><em>More than one compute coord/atom</em></dt>
|
|
<dd>It is not efficient to use compute coord/atom more than once.</dd>
|
|
<dt><em>More than one compute damage/atom</em></dt>
|
|
<dd>It is not efficient to use compute ke/atom more than once.</dd>
|
|
<dt><em>More than one compute dilatation/atom</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>More than one compute erotate/sphere/atom</em></dt>
|
|
<dd>It is not efficient to use compute erorate/sphere/atom more than once.</dd>
|
|
<dt><em>More than one compute ke/atom</em></dt>
|
|
<dd>It is not efficient to use compute ke/atom more than once.</dd>
|
|
<dt><em>More than one compute plasticity/atom</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>More than one compute sna/atom</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>More than one compute snad/atom</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>More than one compute snav/atom</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>More than one fix poems</em></dt>
|
|
<dd>It is not efficient to use fix poems more than once.</dd>
|
|
<dt><em>More than one fix rigid</em></dt>
|
|
<dd>It is not efficient to use fix rigid more than once.</dd>
|
|
<dt><em>Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies</em></dt>
|
|
<dd>This is because excluding specific pair interactions also excludes
|
|
them from long-range interactions which may not be the desired effect.
|
|
The special_bonds command handles this consistently by insuring
|
|
excluded (or weighted) 1-2, 1-3, 1-4 interactions are treated
|
|
consistently by both the short-range pair style and the long-range
|
|
solver. This is not done for exclusions of charged atom pairs via the
|
|
neigh_modify exclude command.</dd>
|
|
<dt><em>New thermo_style command, previous thermo_modify settings will be lost</em></dt>
|
|
<dd>If a thermo_style command is used after a thermo_modify command, the
|
|
settings changed by the thermo_modify command will be reset to their
|
|
default values. This is because the thermo_modify commmand acts on
|
|
the currently defined thermo style, and a thermo_style command creates
|
|
a new style.</dd>
|
|
<dt><em>No Kspace calculation with verlet/split</em></dt>
|
|
<dd>The 2nd partition performs a kspace calculation so the kspace_style
|
|
command must be used.</dd>
|
|
<dt><em>No automatic unit conversion to XTC file format conventions possible for units lj</em></dt>
|
|
<dd>This means no scaling will be performed.</dd>
|
|
<dt><em>No fixes defined, atoms won’t move</em></dt>
|
|
<dd>If you are not using a fix like nve, nvt, npt then atom velocities and
|
|
coordinates will not be updated during timestepping.</dd>
|
|
<dt><em>No joints between rigid bodies, use fix rigid instead</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Not using real units with pair reax</em></dt>
|
|
<dd>This is most likely an error, unless you have created your own ReaxFF
|
|
parameter file in a different set of units.</dd>
|
|
<dt><em>Number of MSM mesh points changed to be a multiple of 2</em></dt>
|
|
<dd>MSM requires that the number of grid points in each direction be a multiple
|
|
of two and the number of grid points in one or more directions have been
|
|
adjusted to meet this requirement.</dd>
|
|
<dt><em>OMP_NUM_THREADS environment is not set.</em></dt>
|
|
<dd>This environment variable must be set appropriately to use the
|
|
USER-OMP pacakge.</dd>
|
|
<dt><em>One or more atoms are time integrated more than once</em></dt>
|
|
<dd>This is probably an error since you typically do not want to
|
|
advance the positions or velocities of an atom more than once
|
|
per timestep.</dd>
|
|
<dt><em>One or more chunks do not contain all atoms in molecule</em></dt>
|
|
<dd>This may not be what you intended.</dd>
|
|
<dt><em>One or more dynamic groups may not be updated at correct point in timestep</em></dt>
|
|
<dd>If there are other fixes that act immediately after the intitial stage
|
|
of time integration within a timestep (i.e. after atoms move), then
|
|
the command that sets up the dynamic group should appear after those
|
|
fixes. This will insure that dynamic group assignements are made
|
|
after all atoms have moved.</dd>
|
|
<dt><em>One or more respa levels compute no forces</em></dt>
|
|
<dd>This is computationally inefficient.</dd>
|
|
<dt><em>Pair COMB charge %.10f with force %.10f hit max barrier</em></dt>
|
|
<dd>Something is possibly wrong with your model.</dd>
|
|
<dt><em>Pair COMB charge %.10f with force %.10f hit min barrier</em></dt>
|
|
<dd>Something is possibly wrong with your model.</dd>
|
|
<dt><em>Pair brownian needs newton pair on for momentum conservation</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair dpd needs newton pair on for momentum conservation</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Pair dsmc: num_of_collisions > number_of_A</em></dt>
|
|
<dd>Collision model in DSMC is breaking down.</dd>
|
|
<dt><em>Pair dsmc: num_of_collisions > number_of_B</em></dt>
|
|
<dd>Collision model in DSMC is breaking down.</dd>
|
|
<dt><em>Pair style in data file differs from currently defined pair style</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Particle deposition was unsuccessful</em></dt>
|
|
<dd>The fix deposit command was not able to insert as many atoms as
|
|
needed. The requested volume fraction may be too high, or other atoms
|
|
may be in the insertion region.</dd>
|
|
<dt><em>Proc sub-domain size < neighbor skin, could lead to lost atoms</em></dt>
|
|
<dd>The decomposition of the physical domain (likely due to load
|
|
balancing) has led to a processor’s sub-domain being smaller than the
|
|
neighbor skin in one or more dimensions. Since reneighboring is
|
|
triggered by atoms moving the skin distance, this may lead to lost
|
|
atoms, if an atom moves all the way across a neighboring processor’s
|
|
sub-domain before reneighboring is triggered.</dd>
|
|
<dt><em>Reducing PPPM order b/c stencil extends beyond nearest neighbor processor</em></dt>
|
|
<dd>This may lead to a larger grid than desired. See the kspace_modify overlap
|
|
command to prevent changing of the PPPM order.</dd>
|
|
<dt><em>Reducing PPPMDisp Coulomb order b/c stencil extends beyond neighbor processor</em></dt>
|
|
<dd>This may lead to a larger grid than desired. See the kspace_modify overlap
|
|
command to prevent changing of the PPPM order.</dd>
|
|
<dt><em>Reducing PPPMDisp dispersion order b/c stencil extends beyond neighbor processor</em></dt>
|
|
<dd>This may lead to a larger grid than desired. See the kspace_modify overlap
|
|
command to prevent changing of the PPPM order.</dd>
|
|
<dt><em>Replacing a fix, but new group != old group</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Replicating in a non-periodic dimension</em></dt>
|
|
<dd>The parameters for a replicate command will cause a non-periodic
|
|
dimension to be replicated; this may cause unwanted behavior.</dd>
|
|
<dt><em>Resetting reneighboring criteria during PRD</em></dt>
|
|
<dd>A PRD simulation requires that neigh_modify settings be delay = 0,
|
|
every = 1, check = yes. Since these settings were not in place,
|
|
LAMMPS changed them and will restore them to their original values
|
|
after the PRD simulation.</dd>
|
|
<dt><em>Resetting reneighboring criteria during TAD</em></dt>
|
|
<dd>A TAD simulation requires that neigh_modify settings be delay = 0,
|
|
every = 1, check = yes. Since these settings were not in place,
|
|
LAMMPS changed them and will restore them to their original values
|
|
after the PRD simulation.</dd>
|
|
<dt><em>Resetting reneighboring criteria during minimization</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Restart file used different # of processors</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Restart file used different 3d processor grid</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Restart file used different boundary settings, using restart file values</em></dt>
|
|
<dd>Your input script cannot change these restart file settings.</dd>
|
|
<dt><em>Restart file used different newton bond setting, using restart file value</em></dt>
|
|
<dd>The restart file value will override the setting in the input script.</dd>
|
|
<dt><em>Restart file used different newton pair setting, using input script value</em></dt>
|
|
<dd>The input script value will override the setting in the restart file.</dd>
|
|
<dt><em>Restrain problem: %d %ld %d %d %d %d</em></dt>
|
|
<dd>Conformation of the 4 listed dihedral atoms is extreme; you may want
|
|
to check your simulation geometry.</dd>
|
|
<dt><em>Running PRD with only one replica</em></dt>
|
|
<dd>This is allowed, but you will get no parallel speed-up.</dd>
|
|
<dt><em>SRD bin shifting turned on due to small lamda</em></dt>
|
|
<dd>This is done to try to preserve accuracy.</dd>
|
|
<dt><em>SRD bin size for fix srd differs from user request</em></dt>
|
|
<dd>Fix SRD had to adjust the bin size to fit the simulation box. See the
|
|
cubic keyword if you want this message to be an error vs warning.</dd>
|
|
<dt><em>SRD bins for fix srd are not cubic enough</em></dt>
|
|
<dd>The bin shape is not within tolerance of cubic. See the cubic
|
|
keyword if you want this message to be an error vs warning.</dd>
|
|
<dt><em>SRD particle %d started inside big particle %d on step %ld bounce %d</em></dt>
|
|
<dd>See the inside keyword if you want this message to be an error vs
|
|
warning.</dd>
|
|
<dt><em>SRD particle %d started inside wall %d on step %ld bounce %d</em></dt>
|
|
<dd>See the inside keyword if you want this message to be an error vs
|
|
warning.</dd>
|
|
<dt><em>Shake determinant < 0.0</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Should not allow rigid bodies to bounce off relecting walls</em></dt>
|
|
<dd>LAMMPS allows this, but their dynamics are not computed correctly.</dd>
|
|
<dt><em>Should not use fix nve/limit with fix shake</em></dt>
|
|
<dd>This will lead to invalid constraint forces in the SHAKE computation.</dd>
|
|
<dt><em>Simulations might be very slow because of large number of structure factors</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Slab correction not needed for MSM</em></dt>
|
|
<dd>Slab correction is intended to be used with Ewald or PPPM and is not needed by MSM.</dd>
|
|
<dt><em>System is not charge neutral, net charge = %g</em></dt>
|
|
<dd>The total charge on all atoms on the system is not 0.0, which
|
|
is not valid for the long-range Coulombic solvers.</dd>
|
|
<dt><em>Table inner cutoff >= outer cutoff</em></dt>
|
|
<dd>You specified an inner cutoff for a Coulombic table that is longer
|
|
than the global cutoff. Probably not what you wanted.</dd>
|
|
<dt><em>Temperature for MSST is not for group all</em></dt>
|
|
<dd>User-assigned temperature to MSST fix does not compute temperature for
|
|
all atoms. Since MSST computes a global pressure, the kinetic energy
|
|
contribution from the temperature is assumed to also be for all atoms.
|
|
Thus the pressure used by MSST could be inaccurate.</dd>
|
|
<dt><em>Temperature for NPT is not for group all</em></dt>
|
|
<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.</dd>
|
|
<dt><em>Temperature for fix modify is not for group all</em></dt>
|
|
<dd>The temperature compute is being used with a pressure calculation
|
|
which does operate on group all, so this may be inconsistent.</dd>
|
|
<dt><em>Temperature for thermo pressure is not for group all</em></dt>
|
|
<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.</dd>
|
|
<dt><em>The fix ave/spatial command has been replaced by the more flexible fix ave/chunk and compute chunk/atom commands – fix ave/spatial will be removed in the summer of 2015</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>The minimizer does not re-orient dipoles when using fix efield</em></dt>
|
|
<dd>This means that only the atom coordinates will be minimized,
|
|
not the orientation of the dipoles.</dd>
|
|
<dt><em>Too many common neighbors in CNA %d times</em></dt>
|
|
<dd>More than the maximum # of neighbors was found multiple times. This
|
|
was unexpected.</dd>
|
|
<dt><em>Too many inner timesteps in fix ttm</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Too many neighbors in CNA for %d atoms</em></dt>
|
|
<dd>More than the maximum # of neighbors was found multiple times. This
|
|
was unexpected.</dd>
|
|
<dt><em>Triclinic box skew is large</em></dt>
|
|
<dd>The displacement in a skewed direction is normally required to be less
|
|
than half the box length in that dimension. E.g. the xy tilt must be
|
|
between -half and +half of the x box length. You have relaxed the
|
|
constraint using the box tilt command, but the warning means that a
|
|
LAMMPS simulation may be inefficient as a result.</dd>
|
|
<dt><em>Use special bonds = 0,1,1 with bond style fene</em></dt>
|
|
<dd>Most FENE models need this setting for the special_bonds command.</dd>
|
|
<dt><em>Use special bonds = 0,1,1 with bond style fene/expand</em></dt>
|
|
<dd>Most FENE models need this setting for the special_bonds command.</dd>
|
|
<dt><em>Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions</em></dt>
|
|
<dd>This is likely not what you want to do. The exclusion settings will
|
|
eliminate neighbors in the neighbor list, which the manybody potential
|
|
needs to calculated its terms correctly.</dd>
|
|
<dt><em>Using compute temp/deform with inconsistent fix deform remap option</em></dt>
|
|
<dd>Fix nvt/sllod assumes deforming atoms have a velocity profile provided
|
|
by “remap v” or “remap none” as a fix deform option.</dd>
|
|
<dt><em>Using compute temp/deform with no fix deform defined</em></dt>
|
|
<dd>This is probably an error, since it makes little sense to use
|
|
compute temp/deform in this case.</dd>
|
|
<dt><em>Using fix srd with box deformation but no SRD thermostat</em></dt>
|
|
<dd>The deformation will heat the SRD particles so this can
|
|
be dangerous.</dd>
|
|
<dt><em>Using kspace solver on system with no charge</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Using largest cut-off for lj/long/dipole/long long long</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Using largest cutoff for buck/long/coul/long</em></dt>
|
|
<dd>Self-exlanatory.</dd>
|
|
<dt><em>Using largest cutoff for lj/long/coul/long</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Using largest cutoff for pair_style lj/long/tip4p/long</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Using package gpu without any pair style defined</em></dt>
|
|
<dd>Self-explanatory.</dd>
|
|
<dt><em>Using pair tail corrections with nonperiodic system</em></dt>
|
|
<dd>This is probably a bogus thing to do, since tail corrections are
|
|
computed by integrating the density of a periodic system out to
|
|
infinity.</dd>
|
|
</dl>
|
|
</div>
|
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