From 2c8f1d375d041fc2233fa43502ad56fcb774f210 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 14 Jan 2010 21:11:34 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3684 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/Section_errors.html | 1104 ++++++++++++++++++++++++++++++++++----- doc/Section_errors.txt | 1104 ++++++++++++++++++++++++++++++++++----- 2 files changed, 1928 insertions(+), 280 deletions(-) diff --git a/doc/Section_errors.html b/doc/Section_errors.html index 911a2cba91..2ce7ed6013 100644 --- a/doc/Section_errors.html +++ b/doc/Section_errors.html @@ -261,6 +261,14 @@ angle_coeff command.
Self-explanatory. +
Angle table must range from 0 to 180 degrees + +
Self-explanatory. + +
Angle table parameters did not set N + +
List of angle table parameters must include N setting. +
Angle_coeff command before angle_style is defined
Coefficients cannot be set in the data file or via the angle_coeff @@ -302,6 +310,10 @@ still being processed.
Argument of arcsin() must be between -1 and 1. +
At least one process could not allocate a CUDA-enabled gpu + +
Self-explanatory. +
Atom IDs must be consecutive for dump dcd
Self-explanatory. @@ -329,6 +341,17 @@ This is probably because you have lost some atoms. 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. +
Atom sort did not operate correctly + +
This is an internal LAMMPS error. Please report it to the +developers. + +
Atom sorting has bin size = 0.0 + +
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. +
Atom style hybrid cannot have hybrid as an argument
Self-explanatory. @@ -347,16 +370,28 @@ in an equal-style variable.
Atom-style variables generate one value per atom which is not allowed in an equal-style variable. -
Atom_modify command after simulation box is defined +
Atom_modify map command after simulation box is defined -
The atom_modify command cannot be used after a read_data, +
The atom_modify map command cannot be used after a read_data, read_restart, or create_box command. +
Atom_modify sort and first options cannot be used together + +
Self-explanatory. +
Atom_style command after simulation box is defined
The atom_style command cannot be used after a read_data, read_restart, or create_box command. +
Attempt to pop empty stack in fix box/relax + +
Internal LAMMPS error. Please report it to the developers. + +
Attempt to push beyond stack limit in fix box/relax + +
Internal LAMMPS error. Please report it to the developers. +
Attempting to rescale a 0.0 temperature
Cannot rescale a temperature that is already 0.0. @@ -468,6 +503,10 @@ bond style quartic.
This is a restriction of the current bond quartic implementation. +
Bond table parameters did not set N + +
List of bond table parameters must include N setting. +
Bond_coeff command before bond_style is defined
Coefficients cannot be set in the data file or via the bond_coeff @@ -636,27 +675,20 @@ path and name are correct.
The specified file cannot be opened. Check that the path and name are correct. +
Cannot open fix ave/histo file %s + +
The specified file cannot be opened. Check that the path and name are +correct. +
Cannot open fix ave/spatial file %s -
Self-explanatory. +
The specified file cannot be opened. Check that the path and name are +correct.
Cannot open fix ave/time file %s -
Self-explanatory. - -
Cannot open fix com file %s - -
The output file for the fix com command cannot be opened. Check that -the path and name are correct. - -
Cannot open fix gyration file %s - -
Self-explanatory. - -
Cannot open fix msd file %s - -
The output file for the fix msd command cannot be opened. Check that -the path and name are correct. +
The specified file cannot be opened. Check that the path and name are +correct.
Cannot open fix poems file %s @@ -667,11 +699,6 @@ correct.
The output file generated by the fix print command cannot be opened -
Cannot open fix rdf file %s - -
The output file for the fix rdf command cannot be opened. Check that -the path and name are correct. -
Cannot open fix reax/bonds file %s
The output file for the fix reax/bonds command cannot be opened. @@ -766,6 +793,12 @@ The replicate command cannot duplicate that information for new atoms. You should use the replicate command before fixes are applied to the system. +
Cannot reset timestep with a dynamic region defined + +
Dynamic regions (see the region command) have a time dependence. +Thus you cannot change the timestep when one or more of these +are defined. +
Cannot reset timestep with a time-dependent fix defined
You cannot reset the timestep when a fix that keeps track of elapsed @@ -793,6 +826,10 @@ run a 2d simulation. all together (pair), or in pieces (inner/middle/outer). You can't do both. +
Cannot set both vel and wiggle in fix wall command + +
Self-explantory. +
Cannot set dipole for this atom style
This atom style does not support dipole settings for each atom type. @@ -837,6 +874,18 @@ setting in order to use a middle setting.
The kspace style pppm cannot be used in 2d simulations. You can use 2d PPPM in a 3d simulation; see the kspace_modify command. +
Cannot use PRD command with multi-proc replicas unless atom map exists + +
Use the atom_modify command to create an atom map. + +
Cannot use PRD with a time-dependent fix defined + +
PRD alters the timestep in ways that will mess up these fixes. + +
Cannot use PRD with a time-dependent region defined + +
PRD alters the timestep in ways that will mess up these regions. +
Cannot use delete_atoms unless atoms have IDs
Your atoms do not have IDs, so the delete_atoms command cannot be @@ -846,10 +895,6 @@ used.
Your choice of atom style does not have bonds. -
Cannot use dump bond with non-molecular system - -
Your choice of atom style does not have bonds. -
Cannot use fix TMD unless atom map exists
Using this fix requires the ability to lookup an atom index, which is @@ -930,6 +975,14 @@ together.
This is a current restriction of this fix due to the grid it creates. +
Cannot use fix wall in periodic dimension + +
Self-explanatory. + +
Cannot use fix wall zlo/zhi for a 2d simulation + +
Self-explanatory. +
Cannot use kspace solver on system with no charge
No atoms in system have a non-zero charge. @@ -940,6 +993,14 @@ together. the simulation box is very small in some dimension, compared to the neighbor cutoff. Use the "nsq" style instead of "bin" style. +
Cannot use newton pair with GPU GayBerne pair style + +
Self-explanatory. + +
Cannot use newton pair with GPU lj/cut pair style + +
Self-explanatory. +
Cannot use nonperiodic boundares with fix ttm
This fix requires a fully periodic simulation box. @@ -956,6 +1017,10 @@ non-periodic z dimension. unless you use the kspace_modify command to define a 2d slab with a non-periodic z dimension. +
Cannot use pair hybrid with multiple GPU pair styles + +
Self-explanatory. +
Cannot use pair tail corrections with 2d simulations
The correction factors are only currently defined for 3d systems. @@ -1012,6 +1077,10 @@ triclinic.
Self-explanatory. +
Compute ID for fix ave/histo does not exist + +
Self-explanatory. +
Compute ID for fix ave/spatial does not exist
Self-explanatory. @@ -1024,6 +1093,14 @@ triclinic.
Self-explanatory. +
Compute angle/local used when angles are not allowed + +
The atom style does not support angles. + +
Compute bond/local used when bonds are not allowed + +
The atom style does not support bonds. +
Compute centro/atom requires a pair style be defined
This is because the computation of the centro-symmetry values @@ -1037,6 +1114,10 @@ uses a pairwise neighbor list.
Self-explantory. +
Compute com/molecule requires molecular atom style + +
Self-explanatory. +
Compute coord/atom cutoff is longer than pairwise cutoff
Cannot compute coordination at distances longer than the pair cutoff, @@ -1051,7 +1132,11 @@ since those atoms are not in the neighbor list.
Damage is a Peridynamic-specific metric. It requires you to be running a Peridynamics simulation. -
Compute does not allow an extra compute to be reset +
Compute dihedral/local used when dihedrals are not allowed + +
The atom style does not support dihedrals. + +
Compute does not allow an extra compute or fix to be reset
This is an internal LAMMPS error. Please report it to the developers. @@ -1081,17 +1166,34 @@ used.
Self-explanatory. +
Compute event/displace has invalid fix event assigned + +
This is an internal LAMMPS error. Please report it to the +developers. +
Compute group/group group ID does not exist
Self-explanatory. +
Compute gyration/molecule requires molecular atom style + +
Self-explanatory. +
Compute heat/flux compute ID does not compute pe/atom
Self-explanatory.
Compute heat/flux requires ghost atoms store velocity -
An atom style that stores this, like atom_style dpd, must be used. +
Use the communicate vel yes command to enable this. + +
Compute improper/local used when impropers are not allowed + +
The atom style does not support impropers. + +
Compute msd/molecule requires molecular atom style + +
Self-explanatory.
Compute pe must use group all @@ -1108,7 +1210,48 @@ computed on all atoms.
The compute ID assigned to a pressure computation must compute temperature. -
Compute reduce compute does not calculate a per-atom scalar +
Compute property/atom for atom property that isn't allocated + +
Self-explanatory. + +
Compute property/local cannot use these inputs together + +
Only inputs that generate the same number of datums can be used +togther. E.g. bond and angle quantities cannot be mixed. + +
Compute property/local for property that isn't allocated + +
Self-explanatory. + +
Compute property/molecule requires molecular atom style + +
Self-explanatory. + +
Compute rdf requires a pair style be defined + +
Self-explanatory. + +
Compute reduce compute array is accessed out-of-range + +
Self-explanatory. + +
Compute reduce compute does not calculate a global array + +
Self-explanatory. + +
Compute reduce compute does not calculate a global vector + +
Self-explanatory. + +
Compute reduce compute does not calculate a local array + +
Self-explanatory. + +
Compute reduce compute does not calculate a local vector + +
Self-explanatory. + +
Compute reduce compute does not calculate a per-atom array
Self-explanatory. @@ -1116,11 +1259,27 @@ temperature.
Self-explanatory. -
Compute reduce compute does not calculate per-atom values +
Compute reduce fix array is accessed out-of-range
Self-explanatory. -
Compute reduce fix does not calculate a per-atom scalar +
Compute reduce fix does not calculate a global array + +
Self-explanatory. + +
Compute reduce fix does not calculate a global vector + +
Self-explanatory. + +
Compute reduce fix does not calculate a local array + +
Self-explanatory. + +
Compute reduce fix does not calculate a local vector + +
Self-explanatory. + +
Compute reduce fix does not calculate a per-atom array
Self-explanatory. @@ -1128,11 +1287,11 @@ temperature.
Self-explanatory. -
Compute reduce fix does not calculate per-atom values +
Compute reduce region ID does not exist
Self-explanatory. -
Compute reduce region ID does not exist +
Compute reduce replace requires min or max mode
Self-explanatory. @@ -1192,10 +1351,6 @@ must have been evaluated on the last timestep of the previous run in order for their value(s) to be accessed. See the doc page for the variable command for more info. -
Compute vector in variable formula is too small - -
The index to the vector is out of bounds. -
Computed temperature for fix temp/berendsen cannot be 0.0
Self-explanatory. @@ -1221,6 +1376,10 @@ temperature is 0.0.
Self-explanatory. +
Could not find compute ID for PRD + +
Self-explanatory. +
Could not find compute ID for temperature bias
Self-explanatory. @@ -1233,6 +1392,10 @@ temperature is 0.0.
Self-explanatory. +
Could not find compute event/displace fix ID + +
Self-explanatory. +
Could not find compute group ID
Self-explanatory. @@ -1241,6 +1404,10 @@ temperature is 0.0.
Self-explanatory. +
Could not find compute msd fix ID + +
Self-explanatory. +
Could not find compute pressure temperature ID
The compute ID for calculating temperature does not exist. @@ -1265,6 +1432,18 @@ temperature is 0.0.
Group ID used in the displace_box command does not exist. +
Could not find dump cfg compute ID + +
Self-explanatory. + +
Could not find dump cfg fix ID + +
Self-explanatory. + +
Could not find dump cfg variable name + +
Self-explanatory. +
Could not find dump custom compute ID
The compute ID needed by dump custom to compute a per-atom quantity @@ -1282,6 +1461,26 @@ does not exist.
A group ID used in the dump command does not exist. +
Could not find dump local compute ID + +
Self-explanatory. + +
Could not find dump local fix ID + +
Self-explanatory. + +
Could not find dump modify compute ID + +
Self-explanatory. + +
Could not find dump modify fix ID + +
Self-explanatory. + +
Could not find dump modify variable name + +
Self-explanatory. +
Could not find fix ID to delete
Self-explanatory. @@ -1394,10 +1593,10 @@ read_restart, or create_box command.
A region ID used in the create_box command does not exist. -
Create_box region must be of type inside +
Create_box region does not support a bounding box -
The region used in the create_box command must not be an "outside" -region. See the region command for details. +
Not all regions represent bounded volumes. You cannot use +such a region with the create_box command.
Cyclic loop in joint connections @@ -1555,6 +1754,10 @@ read_restart, or create_box command.
Cannot use tilt factors unless the simulation box is non-orthogonal. +
Distance must be > 0 for compute event/displace + +
Self-explanatory. +
Divide by 0 in variable formula
Self-explanatory. @@ -1565,45 +1768,51 @@ non-orthogonal. used. Most likely, one or more atoms have been blown out of the simulation box to a great distance. +
Dump cfg and fix not computed at compatible times + +
The fix must produce per-atom quantities on timesteps that dump cfg +needs them. + +
Dump cfg arguments must start with 'id type xs ys zs' + +
This is a requirement of the CFG output format. +
Dump custom and fix not computed at compatible times
The fix must produce per-atom quantities on timesteps that dump custom needs them. -
Dump custom compute ID does not compute peratom info +
Dump custom compute does not calculate per-atom array -
The compute ID used must compute peratom info, not -a global scalar or vector quantity. +
Self-explanatory. -
Dump custom compute ID does not compute scalar per atom +
Dump custom compute does not calculate per-atom vector -
The compute ID used must compute a single peratom datum. +
Self-explanatory. -
Dump custom compute ID does not compute vector per atom +
Dump custom compute does not compute per-atom info -
The compute ID used must compute a vector of peratom data. +
Self-explanatory. -
Dump custom compute ID vector is not large enough +
Dump custom compute vector is accessed out-of-range -
The compute ID vector of peratom data is not as large as is -being accessed. +
Self-explanatory. -
Dump custom fix ID does not compute peratom info +
Dump custom fix does not compute per-atom array -
The specified fix does not calculate per-atom values. +
Self-explanatory. -
Dump custom fix ID does not compute scalar per atom +
Dump custom fix does not compute per-atom info -
The dump custom command is attempting to access a scalar quantity. +
Self-explanatory. -
Dump custom fix ID does not compute vector per atom +
Dump custom fix does not compute per-atom vector -
The dump custom command is attempting to access a vector quantity. +
Self-explanatory. -
Dump custom fix ID vector is not large enough +
Dump custom fix vector is accessed out-of-range -
The dump custom command is attempting to access an out-of-range vector -value. +
Self-explanatory.
Dump custom variable is not atom-style variable @@ -1622,6 +1831,95 @@ dump output.
Every snapshot written by dump dcd must contain the same # of atoms. +
Dump in CFG format requires one snapshot per file + +
Self-explanatory. + +
Dump local and fix not computed at compatible times + +
The fix must produce per-atom quantities on timesteps that dump local +needs them. + +
Dump local attributes contain no compute or fix + +
Self-explanatory. + +
Dump local compute does not calculate local array + +
Self-explanatory. + +
Dump local compute does not calculate local vector + +
Self-explanatory. + +
Dump local compute does not compute local info + +
Self-explanatory. + +
Dump local compute vector is accessed out-of-range + +
Self-explanatory. + +
Dump local count is not consistent across input fields + +
Every column of output must be the same length. + +
Dump local fix does not compute local array + +
Self-explanatory. + +
Dump local fix does not compute local info + +
Self-explanatory. + +
Dump local fix does not compute local vector + +
Self-explanatory. + +
Dump local fix vector is accessed out-of-range + +
Self-explanatory. + +
Dump modify compute ID does not compute per-atom array + +
Self-explanatory. + +
Dump modify compute ID does not compute per-atom info + +
Self-explanatory. + +
Dump modify compute ID does not compute per-atom vector + +
Self-explanatory. + +
Dump modify compute ID vector is not large enough + +
Self-explanatory. + +
Dump modify element names do not match atom types + +
Number of element names must equal number of atom types. + +
Dump modify fix ID does not compute per-atom array + +
Self-explanatory. + +
Dump modify fix ID does not compute per-atom info + +
Self-explanatory. + +
Dump modify fix ID does not compute per-atom vector + +
Self-explanatory. + +
Dump modify fix ID vector is not large enough + +
Self-explanatory. + +
Dump modify variable is not atom-style variable + +
Self-explanatory. +
Dump xtc must use group all
Self-explanatory. @@ -1634,16 +1932,16 @@ dump output.
Self-explanatory. -
Dumping an atom quantity that isn't allocated +
Dumping an atom property that isn't allocated -
The chosen atom style does not define the per-atom vector being +
The chosen atom style does not define the per-atom quantity being dumped.
Electronic temperature dropped below zero
Something has gone wrong with the fix ttm electron temperature model. -
Empty brackets in variable formula +
Empty brackets in input command
A value inside the brackets is required for this formula element. @@ -1653,6 +1951,14 @@ dumped. have tallied energy, but they didn't on this timestep. See the variable doc page for ideas on how to make this work. +
Expected floating point parameter in input script or data file + +
The quantity being read is an integer on non-numeric value. + +
Expected integer parameter in input script or data file + +
The quantity being read is a floating point on non-numeric value. +
Failed to allocate %d bytes for array %s
Your LAMMPS simulation has run out of memory. You need to run a @@ -1675,6 +1981,10 @@ smaller simulation or on more processors.
Self-explanatory. +
Fix ID for fix ave/histo does not exist + +
Self-explanatory. +
Fix ID for fix ave/spatial does not exist
Self-explanatory. @@ -1687,9 +1997,17 @@ smaller simulation or on more processors.
Self-explanatory. -
Fix ave/atom compute does not calculate a per-atom scalar +
Fix addforce region ID does not exist -
A compute used by fix ave/atom must generate per-atom values. +
Self-explanatory. + +
Fix ave/atom compute array is accessed out-of-range + +
Self-explanatory. + +
Fix ave/atom compute does not calculate a per-atom array + +
Self-explanatory.
Fix ave/atom compute does not calculate a per-atom vector @@ -1699,13 +2017,13 @@ smaller simulation or on more processors.
A compute used by fix ave/atom must generate per-atom values. -
Fix ave/atom compute vector is accessed out-of-range +
Fix ave/atom fix array is accessed out-of-range -
The index for the vector is out of bounds. +
Self-explanatory. -
Fix ave/atom fix does not calculate a per-atom scalar +
Fix ave/atom fix does not calculate a per-atom array -
A fix used by fix ave/atom must generate per-atom values. +
Self-explanatory.
Fix ave/atom fix does not calculate a per-atom vector @@ -1715,17 +2033,126 @@ smaller simulation or on more processors.
A fix used by fix ave/atom must generate per-atom values. -
Fix ave/atom fix vector is accessed out-of-range - -
The index for the vector is out of bounds. -
Fix ave/atom variable is not atom-style variable
A variable used by fix ave/atom must generate per-atom values. -
Fix ave/spatial compute does not calculate a per-atom scalar +
Fix ave/histo cannot input local values in scalar mode -
A compute used by fix ave/spatial must generate per-atom values. +
Self-explanatory. + +
Fix ave/histo cannot input per-atom values in scalar mode + +
Self-explanatory. + +
Fix ave/histo compute array is accessed out-of-range + +
Self-explanatory. + +
Fix ave/histo compute does not calculate a global array + +
Self-explanatory. + +
Fix ave/histo compute does not calculate a global scalar + +
Self-explanatory. + +
Fix ave/histo compute does not calculate a global vector + +
Self-explanatory. + +
Fix ave/histo compute does not calculate a local array + +
Self-explanatory. + +
Fix ave/histo compute does not calculate a local vector + +
Self-explanatory. + +
Fix ave/histo compute does not calculate a per-atom array + +
Self-explanatory. + +
Fix ave/histo compute does not calculate a per-atom vector + +
Self-explanatory. + +
Fix ave/histo compute does not calculate local values + +
Self-explanatory. + +
Fix ave/histo compute does not calculate per-atom values + +
Self-explanatory. + +
Fix ave/histo compute vector is accessed out-of-range + +
Self-explanatory. + +
Fix ave/histo fix array is accessed out-of-range + +
Self-explanatory. + +
Fix ave/histo fix does not calculate a global array + +
Self-explanatory. + +
Fix ave/histo fix does not calculate a global scalar + +
Self-explanatory. + +
Fix ave/histo fix does not calculate a global vector + +
Self-explanatory. + +
Fix ave/histo fix does not calculate a local array + +
Self-explanatory. + +
Fix ave/histo fix does not calculate a local vector + +
Self-explanatory. + +
Fix ave/histo fix does not calculate a per-atom array + +
Self-explanatory. + +
Fix ave/histo fix does not calculate a per-atom vector + +
Self-explanatory. + +
Fix ave/histo fix does not calculate local values + +
Self-explanatory. + +
Fix ave/histo fix does not calculate per-atom values + +
Self-explanatory. + +
Fix ave/histo fix vector is accessed out-of-range + +
Self-explanatory. + +
Fix ave/histo input is invalid compute + +
Self-explanatory. + +
Fix ave/histo input is invalid fix + +
Self-explanatory. + +
Fix ave/histo input is invalid variable + +
Self-explanatory. + +
Fix ave/histo inputs are not all global, peratom, or local + +
All inputs in a single fix ave/histo command must be of the +same style. + +
Fix ave/spatial compute does not calculate a per-atom array + +
Self-explanatory.
Fix ave/spatial compute does not calculate a per-atom vector @@ -1739,9 +2166,9 @@ smaller simulation or on more processors.
The index for the vector is out of bounds. -
Fix ave/spatial fix does not calculate a per-atom scalar +
Fix ave/spatial fix does not calculate a per-atom array -
A fix used by fix ave/spatial must generate per-atom values. +
Self-explanatory.
Fix ave/spatial fix does not calculate a per-atom vector @@ -1769,6 +2196,28 @@ changes during the simulation, then the units setting must be
A variable used by fix ave/spatial must generate per-atom values. +
Fix ave/time cannot set output array intensive/extensive from these inputs + +
One of more of the vector inputs has individual elements which are +flagged as intensive or extensive. Such an input cannot be flagged as +all intensive/extensive when turned into an array by fix ave/time. + +
Fix ave/time cannot use variable with vector mode + +
Variables produce scalar values. + +
Fix ave/time columns are inconsistent lengths + +
Self-explanatory. + +
Fix ave/time compute array is accessed out-of-range + +
Self-explanatory. + +
Fix ave/time compute does not calculate a array + +
Self-explanatory. +
Fix ave/time compute does not calculate a scalar
Only computes that calculate a scalar or vector quantity (not a @@ -1783,6 +2232,14 @@ per-atom quantity) can be used with fix ave/time.
The index for the vector is out of bounds. +
Fix ave/time fix array is accessed out-of-range + +
Self-explanatory. + +
Fix ave/time fix does not calculate a array + +
Self-explanatory. +
Fix ave/time fix does not calculate a scalar
A fix used by fix ave/time must generate global values. @@ -1799,6 +2256,10 @@ per-atom quantity) can be used with fix ave/time.
A variable used by fix ave/time must generate a global value. +
Fix aveforce region ID does not exist + +
Self-explanatory. +
Fix bond/break requires special_bonds = 0,1,1
This is a restriction of the current fix bond/break implementation. @@ -1848,6 +2309,15 @@ is a triclinic (non-orthogonal) box.
Self-explanatory +
Fix deposit region cannot be dynamic + +
Only static regions can be used with fix deposit. + +
Fix deposit region does not support a bounding box + +
Not all regions represent bounded volumes. You cannot use +such a region with the fix deposit command. +
Fix evaporate region ID does not exist
Self-explanatory @@ -1857,6 +2327,11 @@ is a triclinic (non-orthogonal) box.
Fixes generate their values on specific timesteps. Fix ave/atom is requesting a value on a non-allowed timestep. +
Fix for fix ave/histo not computed at compatible time + +
Fixes generate their values on specific timesteps. Fix ave/histo is +requesting a value on a non-allowed timestep. +
Fix for fix ave/spatial not computed at compatible time
Fixes generate their values on specific timesteps. Fix ave/spatial is @@ -1893,9 +2368,25 @@ requesting the values on a non-allowed timestep.
Self-explanatory. -
Fix msd group has no atoms +
Fix move cannot define z or vz variable for 2d problem -
Cannot compute diffusion for no atoms. +
Self-explanatory. + +
Fix move cannot have 0 length rotation vector + +
Self-explanatory. + +
Fix move cannot rotate aroung non z-axis for 2d problem + +
Self-explanatory. + +
Fix move cannot set linear z motion for 2d problem + +
Self-explanatory. + +
Fix move cannot set wiggle z motion for 2d problem + +
Self-explanatory.
Fix nph periods must be > 0.0 @@ -2006,6 +2497,15 @@ error occurs, it is likely a bug, so send an email to the
Self-explanatory. +
Fix pour region cannot be dynamic + +
Only static regions can be used with fix pour. + +
Fix pour region does not support a bounding box + +
Not all regions represent bounded volumes. You cannot use +such a region with the fix pour command. +
Fix pour requires atom attributes radius, rmass
The atom style defined does not have these attributes. @@ -2014,11 +2514,6 @@ error occurs, it is likely a bug, so send an email to the
Self-explanatory. -
Fix rdf requires a pair style be defined - -
Cannot use the rdf fix unless a pair style with a cutoff has been -defined. -
Fix reax/bonds numbonds > nsbmax_most
The limit of the number of bonds expected by the ReaxFF force field @@ -2093,10 +2588,6 @@ details.
Fixes generate their values on specific timesteps. Compute sum is requesting a value on a non-allowed timestep. -
Fix vector in variable formula is too small - -
Index into vector is out of bounds. -
Fix viscosity swap value must be positive
Self-explanatory. @@ -2105,6 +2596,26 @@ requesting a value on a non-allowed timestep.
Self-explanatory. +
Fix wall cutoff <= 0.0 + +
Self-explanatory. + +
Fix wall/colloid cannot be used with atom attribute diameter + +
Only finite-size particles defined by the shape command can be used. + +
Fix wall/colloid requires atom attribute shape + +
Self-explanatory. + +
Fix wall/colloid requires extended particles + +
Self-explanatory. + +
Fix wall/colloid requires spherical particles + +
Self-explanatory. +
Fix wall/gran is incompatible with Pair style
Must use a granular pair style to define the parameters needed for @@ -2114,6 +2625,30 @@ this fix.
The atom style defined does not have these attributes. +
Fix wall/region colloid cannot be used with atom attribute diameter + +
Only finite-size particles defined by the shape command can be used. + +
Fix wall/region colloid requires atom attribute shape + +
Self-explanatory. + +
Fix wall/region colloid requires extended particles + +
Self-explanatory. + +
Fix wall/region colloid requires spherical particles + +
Self-explanatory. + +
Fix wall/region cutoff <= 0.0 + +
Self-explanatory. + +
Fix wall/region region ID does not exist + +
Self-explanatory. +
Fix_modify pressure ID does not compute pressure
The compute ID assigned to the fix must compute pressure. @@ -2167,6 +2702,10 @@ invalid.
One or more of the coefficients defined in the potential file is invalid. +
Illegal chemical element names + +
The name is too long to be a chemical element. +
Illegal simulation box
The lower bound of the simulation box is greater than the upper bound. @@ -2241,11 +2780,10 @@ definitions.
The data file header lists improper but no improper types. -
Inconsistent new atom types in fix bond/create command +
Inconsistent iparam/jparam values in fix bond/create command -
If the two atom types forming a bond are the same type, then -the two new atom types specified by the iparam and jparam keywords -also need to be the same type. +
If itype and jtype are the same, then their maxbond and newtype +settings must also be the same.
Incorrect args for angle coefficients @@ -2323,6 +2861,10 @@ of the data file. The read-in lines do not match.
Self-explanatory. Check the input script or data file. +
Index between input command brackets must be positive + +
Self-explantory. +
Indexed per-atom vector in variable formula without atom map
Accessing a value from an atom vector requires the ability to lookup @@ -2369,6 +2911,10 @@ listed in the ReaxFF force field file.
The choice of angle style is unknown. +
Invalid angle table length + +
Length must be 2 or greater. +
Invalid angle type in Angles section of data file
Angle type must be positive integer and within range of specified angle @@ -2436,10 +2982,6 @@ An invalid type is being requested.
Atom types must range from 1 to Ntypes inclusive. -
Invalid atom types in fix rdf command - -
Atom types must range from 1 to Ntypes inclusive. -
Invalid atom types in pair_write command
Atom types must range from 1 to Ntypes inclusive. @@ -2448,10 +2990,26 @@ An invalid type is being requested.
The atom vector is not recognized. +
Invalid attribute in dump custom command + +
Self-explantory. + +
Invalid attribute in dump local command + +
Self-explantory. + +
Invalid attribute in dump modify command + +
Self-explantory. +
Invalid bond style
The choice of bond style is unknown. +
Invalid bond table length + +
Length must be 2 or greater. +
Invalid bond type in Bonds section of data file
Bond type must be positive integer and within range of specified bond @@ -2622,6 +3180,10 @@ to be written by each processor.
The fix is not recognized. +
Invalid fix ave/time off column + +
Self-explantory. +
Invalid fix box/relax command for a 2d simulation
Fix box/relax styles involving the z dimension cannot be used in @@ -2654,10 +3216,6 @@ the components are coupled.
Pressure settings for different components must be the same if the components are coupled. -
Invalid fix style used in compute displace/atom command - -
Only a fix of style coord/original can be used with this compute. -
Invalid fix style
The choice of fix style is unknown. @@ -2699,13 +3257,49 @@ the components are coupled.
Improper type must be positive integer and within range of specified improper types. -
Invalid index in variable formula +
Invalid keyword in angle table parameters -
The index between brackets is less than or equal to 0. +
Self-explanatory. -
Invalid keyword in dump custom command +
Invalid keyword in bond table parameters -
One or more attribute keywords are not recognized. +
Self-explanatory. + +
Invalid keyword in compute angle/local command + +
Self-explanatory. + +
Invalid keyword in compute bond/local command + +
Self-explanatory. + +
Invalid keyword in compute dihedral/local command + +
Self-explanatory. + +
Invalid keyword in compute improper/local command + +
Self-explanatory. + +
Invalid keyword in compute pair/local command + +
Self-explanatory. + +
Invalid keyword in compute property/atom command + +
Self-explanatory. + +
Invalid keyword in compute property/local command + +
Self-explanatory. + +
Invalid keyword in compute property/molecule command + +
Self-explanatory. + +
Invalid keyword in dump cfg command + +
Self-explanatory.
Invalid keyword in pair table parameters @@ -2788,6 +3382,10 @@ kspace, etc.
The choice of region style is unknown. +
Invalid replace values in compute reduce + +
Self-explanatory. +
Invalid seed for Marsaglia random # generator
The initial seed for this random number generator must be a positive @@ -2822,6 +3420,10 @@ integer.
Self-explanatory. +
Invalid t_event in prd command + +
Self-explanatory. +
Invalid thermo keyword in variable formula
The keyword is not recognized. @@ -2982,6 +3584,10 @@ explicitly deleted by a uncompute command.
The minimize command cannot be used before a read_data, read_restart, or create_box command. +
Mismatched brackets in input command + +
Self-explanatory. +
Mismatched compute in variable formula
A compute is referenced incorrectly or a compute that produces per-atom @@ -2998,6 +3604,22 @@ values is used in an equal-style variable formula. produces per-atom values is used in an equal-style variable formula. +
Molecule count changed in compute com/molecule + +
Number of molecules must remain constant over time. + +
Molecule count changed in compute gyration/molecule + +
Number of molecules must remain constant over time. + +
Molecule count changed in compute msd/molecule + +
Number of molecules must remain constant over time. + +
Molecule count changed in compute property/molecule + +
Number of molecules must remain constant over time. +
More than one fix deform
Only one fix deform can be defined at a time. @@ -3172,14 +3794,6 @@ gravity.
The atom style must define a molecule ID to use the exclude option. -
Must use region with side = in with fix deposit - -
Self-explanatory - -
Must use region with side = in with fix pour - -
Self-explanatory. -
Needed topology not in data file
The header of the data file indicated that bonds or angles or @@ -3228,6 +3842,10 @@ the special bonds list to allow for additional bonds to be formed.
The newton command cannot be used to change the newton bond value after a read_data, read_restart, or create_box command. +
No angle style is defined for compute angle/local + +
Self-explanatory. +
No angles allowed with this atom style
Self-explanatory. Check data file. @@ -3241,10 +3859,18 @@ but they were not present.
Basis atoms must be defined for lattice style user. +
No bond style is defined for compute bond/local + +
Self-explanatory. +
No bonds allowed with this atom style
Self-explanatory. Check data file. +
No dihedral style is defined for compute dihedral/local + +
Self-explanatory. +
No dihedrals allowed with this atom style
Self-explanatory. Check data file. @@ -3254,6 +3880,14 @@ but they were not present.
The dump custom command requires that atom quantities be specified to output to dump file. +
No dump local arguments specified + +
Self-explanatory. + +
No improper style is defined for compute improper/local + +
Self-explanatory. +
No impropers allowed with this atom style
Self-explanatory. Check data file. @@ -3263,10 +3897,22 @@ output to dump file.
The EAM potential file does not contain elements that match the requested elements. +
No pair style is defined for compute pair/local + +
Self-explanatory. + +
No pair style is defined for compute property/local + +
Self-explanatory. +
No rigid bodies defined
The fix specification did not end up defining any rigid bodies. +
Non digit character between brackets in input command + +
Self-explanatory. +
Non integer # of swaps in temper command
Swap frequency in temper command must evenly divide the total # of @@ -3320,6 +3966,19 @@ to run, but can reduce the order no further. Try increasing the accuracy of PPPM by reducing the tolerance size, thus inducing a larger PPPM grid. +
PRD command before simulation box is defined + +
The prd command cannot be used before a read_data, +read_restart, or create_box command. + +
PRD nsteps must be multiple of t_event + +
Self-explanatory. + +
PRD t_corr must be multiple of t_event + +
Self-explanatory. +
Pair coeff for hybrid has invalid style
Style in pair coeff must have been listed in pair_style command. @@ -3343,7 +4002,7 @@ rRESPA cutoffs.
Pair dpd requires ghost atoms store velocity -
An atom style that stores this, like atom_style dpd, must be used. +
Use the communicate vel yes command to enable this.
Pair gayberne cannot be used with atom attribute diameter @@ -3364,8 +4023,7 @@ have these 3 coefficients set at least once.
Pair granular requires ghost atoms store velocity -
An atom style that stores this, like atom_style granular, must be -used. +
Use the communicate vel yes command to enable this.
Pair granular with shear history requires newton pair off @@ -3391,7 +4049,11 @@ rRESPA cutoffs.
These attributes override the shape and mass settings, so cannot be used. -
Pair lubricate requires atom attributes quat, torque, shape +
Pair lubricate requires atom attribute omega or angmom + +
An atom style that defines these attributes must be used. + +
Pair lubricate requires atom attributes torque and shape
An atom style that defines these attributes must be used. @@ -3400,9 +4062,9 @@ used.
This pair style can only be used for particles with a shape setting. -
Pair lubricate requires mono-disperse particles +
Pair lubricate requires ghost atoms store velocity -
This is a current restriction of this pair style. +
Use the communicate vel yes command to enable this.
Pair lubricate requires spherical, mono-disperse particles @@ -3499,6 +4161,16 @@ invokded by the compute group/group command.
The pair style does not have a single() function, so it can not be invoked by compute heat/flux. +
Pair style does not support compute pair/local + +
The pair style does not have a single() function, so it can +not be invoked by fix bond/swap. + +
Pair style does not support compute property/local + +
The pair style does not have a single() function, so it can +not be invoked by fix bond/swap. +
Pair style does not support fix bond/swap
The pair style does not have a single() function, so it can @@ -3606,6 +4278,18 @@ long-range solver starts at that cutoff.
This is a current restriction of this pair potential. +
Pair yukawa/colloid cannot be used with atom attribute diameter + +
Only finite-size particles defined by the shape command can be used. + +
Pair yukawa/colloid requires atom attribute shape + +
Self-explanatory. + +
Pair yukawa/colloid requires spherical particles + +
Self-explanatory. +
Pair_coeff command before pair_style is defined
Self-explanatory. @@ -3623,6 +4307,16 @@ read_restart, or create_box command.
Self-explanatory. +
Particle on or inside fix wall surface + +
Particles must be "exterior" to the wall in order for energy/force to +be calculated. + +
Particle on or inside fix wall/region surface + +
Particles must be "exterior" to the region surface in order for +energy/force to be calculated. +
Per-atom compute in equal-style variable formula
Equal-style variables cannot use per-atom quantities. @@ -3637,6 +4331,14 @@ variable doc page for ideas on how to make this work.
Equal-style variables cannot use per-atom quantities. +
Per-atom virial not available with GPU Gay-Berne + +
Self-explanatory. + +
Per-atom virial not available with GPU lj/cut + +
Self-explanatory. +
Per-atom virial was not tallied on needed timestep
You are using a thermo keyword that requires potentials to have @@ -3710,10 +4412,18 @@ rigid command.
Equilibrium spring length is invalid. +
Region cannot have 0 length rotation vector + +
Self-explanatory. +
Region intersect region ID does not exist
Self-explanatory. +
Region union or intersect cannot be dynamic + +
The sub-regions can be dynamic, but not the combined region. +
Region union region ID does not exist
One or more of the region IDs specified by the region union command @@ -3952,39 +4662,54 @@ temperature (nvt or langevin).
Fixes generate values on specific timesteps. The thermo output does not match these timesteps. -
Thermo compute ID does not compute scalar info +
Thermo compute array is accessed out-of-range -
The specified compute ID does not compute a scalar quantity -as requested. +
Self-explanatory. -
Thermo compute ID does not compute vector info +
Thermo compute does not compute array -
The specified compute ID does not compute a vector quantity as -requested. +
Self-explanatory. -
Thermo compute ID vector is not large enough +
Thermo compute does not compute scalar -
The specified compute ID does not compute a large enough vector -quantity for the requested index. +
Self-explanatory. + +
Thermo compute does not compute vector + +
Self-explanatory. + +
Thermo compute vector is accessed out-of-range + +
Self-explanatory. + +
Thermo custom variable cannot be indexed + +
Self-explanatory.
Thermo custom variable is not equal-style variable
Only equal-style variables can be output with thermodynamics, not atom-style variables. -
Thermo fix ID does not compute scalar info +
Thermo fix array is accessed out-of-range -
Only fixes that compute global values can be output with -thermodynamics. +
Self-explanatory. -
Thermo fix ID does not compute vector info +
Thermo fix does not compute array -
Only fixes that compute global values can be output with -thermodynamics. +
Self-explanatory. -
Thermo fix ID vector is not large enough +
Thermo fix does not compute scalar -
Index into vector is out of bounds. +
Self-explanatory. + +
Thermo fix does not compute vector + +
Self-explanatory. + +
Thermo fix vector is accessed out-of-range + +
Self-explanatory.
Thermo keyword in variable requires thermo to use/init pe @@ -4027,7 +4752,7 @@ is not computing this quantity.
The thermo_style command cannot be used before a read_data, read_restart, or create_box command. -
Threshhold for an atom quantity that isn't allocated +
Threshhold for an atom property that isn't allocated
A dump threshhold has been requested on a quantity that is not defined by the atom style used in this simulation. @@ -4047,6 +4772,11 @@ stored in 32-bit quantities.
Table size specified via pair_modify command does not work with your machine's floating point representation. +
Too many atom sorting bins + +
This is likely due to an immense simulation box that has blown up +to a large size. +
Too many exponent bits for lookup table
Table size specified via pair_modify command does not work with your @@ -4067,6 +4797,11 @@ machine's floating point representation.
The fix shake command cannot list more masses than there are atom types. +
Too many neighbor bins + +
This is likely due to an immense simulation box that has blown up +to a large size. +
Too many total bits for bitmapped lookup table
Table size specified via pair_modify command is too large. Note that @@ -4078,6 +4813,10 @@ a value of N generates a 2^N size table. MAXTOUCH parameter in fix_shear_history.cpp must be set larger and LAMMPS must be re-built. +
Total # of atoms exceeds maximum allowed per GPGPU + +
See the doc page for a description of this memory limit. +
Tree structure in joint connections
Fix poems cannot (yet) work with coupled bodies whose joints connect @@ -4094,6 +4833,10 @@ non-zero xy tilt, both x and y must be periodic dimensions. length in that dimension. E.g. the xy tilt must be between -half and +half of the x box length. +
Tried to convert a double to int, but input_double > INT_MAX + +
Self-explanatory. +
Two groups cannot be the same in fix spring couple
Self-explanatory. @@ -4126,6 +4869,14 @@ number of processor partitions.
A section of the data file cannot be read by LAMMPS. +
Unknown table style in angle style table + +
Self-explanatory. + +
Unknown table style in bond style table + +
Self-explanatory. +
Unknown table style in pair_style command
Style of table is invalid for use with pair_style table command. @@ -4178,11 +4929,21 @@ set to lattice.
The lattice command must be used to define a lattice before using the fix indent command. +
Use of fix move with undefined lattice + +
Must use lattice command with fix move command if units option is +set to lattice. +
Use of fix recenter with undefined lattice
Must use lattice command with fix recenter command if units option is set to lattice. +
Use of fix wall with undefined lattice + +
Must use lattice command with fix wall command if units option is set +to lattice. +
Use of region with undefined lattice
If scale = lattice (the default) for the region command, then a @@ -4207,6 +4968,18 @@ provided by "remap v" as a fix deform option.
Cannot evaluate a compute or fix or atom-based value in a variable before the simulation has been setup. +
Variable for fix move is invalid style + +
Self-explanatory. + +
Variable formula compute vector is accessed out-of-range + +
Self-explanatory. + +
Variable formula fix vector is accessed out-of-range + +
Self-explanatory. +
Variable name for compute reduce does not exist
Self-explanatory. @@ -4215,6 +4988,10 @@ before the simulation has been setup.
Self-explanatory. +
Variable name for fix ave/histo does not exist + +
Self-explanatory. +
Variable name for fix ave/spatial does not exist
Self-explanatory. @@ -4223,6 +5000,10 @@ before the simulation has been setup.
Self-explanatory. +
Variable name for fix move does not exist + +
Self-explanatory. +
Variable name must be alphanumeric or underscore characters
Self-explanatory. @@ -4271,6 +5052,16 @@ read_restart, or create_box command.
+
All element names have been set to 'C' for dump cfg + +
Use the dump_modify command if you wish to override this. + +
Atom with molecule ID = 0 included in compute molecule group + +
The group used in a compute command that operates on moleclues +includes atoms with no molecule ID. This is probably not what you +want. +
Broken bonds will not alter angles, dihedrals, or impropers
See the doc page for fix bond/break for more info on this @@ -4318,6 +5109,14 @@ will be truncated to attempt to prevent the bond from blowing up.
See the doc page for fix bond/swap for more info on this restriction. +
Fix move does not update angular momentum + +
Atoms store this quantity, but fix move does not (yet) update it. + +
Fix move does not update quaternions + +
Atoms store this quantity, but fix move does not (yet) update it. +
Fix recenter should come after all other integration fixes
Other fixes may change the position of the center-of-mass, so @@ -4392,10 +5191,6 @@ on the same group of atoms that velocities are being set for.
It is not efficient to use compute ke/atom more than once. -
More than one fix msd - -
It is not efficient to use fix msd more than once. -
More than one fix poems
It is not efficient to use fix poems more than once. @@ -4434,10 +5229,24 @@ parameter file in a different set of units. advance the positions or velocities of an atom more than once per timestep. +
One or more compute molecules has atoms not in group + +
The group used in a compute command that operates on moleclues does +not include all the atoms in some molecules. This is probably not +what you want. +
One or more respa levels compute no forces
This is computationally inefficient. +
Pair dsmc: num_of_collisions > number_of_A + +
Collision model in DSMC is breaking down. + +
Pair dsmc: num_of_collisions > number_of_B + +
Collision model in DSMC is breaking down. +
Particle deposition was unsuccessful
The fix deposit command was not able to insert as many atoms as @@ -4460,6 +5269,13 @@ group.
The parameters for a replicate command will cause a non-periodic dimension to be replicated; this may cause unwanted behavior. +
Resetting reneighboring criteria during PRD + +
A PRD simulation requires that neigh_modify settings be delay = 0, +every = 1, check = yes. Since these settings were not in place, +LAMMPS changed them and will restore them to their original values +after the PRD simulation. +
Resetting reneighboring criteria during minimization
Minimization requires that neigh_modify settings be delay = 0, every = @@ -4497,12 +5313,20 @@ you ran on the same # of processors.
This may cause problems when reading the restart file. +
Running PRD with only one replica + +
This is allowed, but you will get no parallel speed-up. +
Shake determinant < 0.0
The determinant of the quadratic equation being solved for a single cluster specified by the fix shake command is numerically suspect. LAMMPS will set it to 0.0 and continue. +
Should not allow rigid bodies to bounce off relecting walls + +
LAMMPS allows this, but their dynamics are not computed correctly. +
System is not charge neutral, net charge = %g
The total charge on all atoms on the system is not 0.0, which diff --git a/doc/Section_errors.txt b/doc/Section_errors.txt index cfc93cdf86..ce04ebbe4c 100644 --- a/doc/Section_errors.txt +++ b/doc/Section_errors.txt @@ -258,6 +258,14 @@ Self-explanatory. :dd Self-explanatory. :dd +{Angle table must range from 0 to 180 degrees} :dt + +Self-explanatory. :dd + +{Angle table parameters did not set N} :dt + +List of angle table parameters must include N setting. :dd + {Angle_coeff command before angle_style is defined} :dt Coefficients cannot be set in the data file or via the angle_coeff @@ -299,6 +307,10 @@ Argument of arccos() must be between -1 and 1. :dd Argument of arcsin() must be between -1 and 1. :dd +{At least one process could not allocate a CUDA-enabled gpu} :dt + +Self-explanatory. :dd + {Atom IDs must be consecutive for dump dcd} :dt Self-explanatory. :dd @@ -326,6 +338,17 @@ 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 +{Atom sort did not operate correctly} :dt + +This is an internal LAMMPS error. Please report it to the +developers. :dd + +{Atom sorting has bin size = 0.0} :dt + +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 + {Atom style hybrid cannot have hybrid as an argument} :dt Self-explanatory. :dd @@ -344,16 +367,28 @@ in an equal-style variable. :dd Atom-style variables generate one value per atom which is not allowed in an equal-style variable. :dd -{Atom_modify command after simulation box is defined} :dt +{Atom_modify map command after simulation box is defined} :dt -The atom_modify command cannot be used after a read_data, +The atom_modify map command cannot be used after a read_data, read_restart, or create_box command. :dd +{Atom_modify sort and first options cannot be used together} :dt + +Self-explanatory. :dd + {Atom_style command after simulation box is defined} :dt The atom_style command cannot be used after a read_data, read_restart, or create_box command. :dd +{Attempt to pop empty stack in fix box/relax} :dt + +Internal LAMMPS error. Please report it to the developers. :dd + +{Attempt to push beyond stack limit in fix box/relax} :dt + +Internal LAMMPS error. Please report it to the developers. :dd + {Attempting to rescale a 0.0 temperature} :dt Cannot rescale a temperature that is already 0.0. :dd @@ -465,6 +500,10 @@ bond style quartic. :dd This is a restriction of the current bond quartic implementation. :dd +{Bond table parameters did not set N} :dt + +List of bond table parameters must include N setting. :dd + {Bond_coeff command before bond_style is defined} :dt Coefficients cannot be set in the data file or via the bond_coeff @@ -633,27 +672,20 @@ path and name are correct. :dd The specified file cannot be opened. Check that the path and name are correct. :dd +{Cannot open fix ave/histo file %s} :dt + +The specified file cannot be opened. Check that the path and name are +correct. :dd + {Cannot open fix ave/spatial file %s} :dt -Self-explanatory. :dd +The specified file cannot be opened. Check that the path and name are +correct. :dd {Cannot open fix ave/time file %s} :dt -Self-explanatory. :dd - -{Cannot open fix com file %s} :dt - -The output file for the fix com command cannot be opened. Check that -the path and name are correct. :dd - -{Cannot open fix gyration file %s} :dt - -Self-explanatory. :dd - -{Cannot open fix msd file %s} :dt - -The output file for the fix msd command cannot be opened. Check that -the path and name are correct. :dd +The specified file cannot be opened. Check that the path and name are +correct. :dd {Cannot open fix poems file %s} :dt @@ -664,11 +696,6 @@ correct. :dd The output file generated by the fix print command cannot be opened :dd -{Cannot open fix rdf file %s} :dt - -The output file for the fix rdf command cannot be opened. Check that -the path and name are correct. :dd - {Cannot open fix reax/bonds file %s} :dt The output file for the fix reax/bonds command cannot be opened. @@ -763,6 +790,12 @@ The replicate command cannot duplicate that information for new atoms. You should use the replicate command before fixes are applied to the system. :dd +{Cannot reset timestep with a dynamic region defined} :dt + +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 + {Cannot reset timestep with a time-dependent fix defined} :dt You cannot reset the timestep when a fix that keeps track of elapsed @@ -790,6 +823,10 @@ 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 +{Cannot set both vel and wiggle in fix wall command} :dt + +Self-explantory. :dd + {Cannot set dipole for this atom style} :dt This atom style does not support dipole settings for each atom type. :dd @@ -834,6 +871,18 @@ This feature is not yet supported. :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 +{Cannot use PRD command with multi-proc replicas unless atom map exists} :dt + +Use the atom_modify command to create an atom map. :dd + +{Cannot use PRD with a time-dependent fix defined} :dt + +PRD alters the timestep in ways that will mess up these fixes. :dd + +{Cannot use PRD with a time-dependent region defined} :dt + +PRD alters the timestep in ways that will mess up these regions. :dd + {Cannot use delete_atoms unless atoms have IDs} :dt Your atoms do not have IDs, so the delete_atoms command cannot be @@ -843,10 +892,6 @@ used. :dd Your choice of atom style does not have bonds. :dd -{Cannot use dump bond with non-molecular system} :dt - -Your choice of atom style does not have bonds. :dd - {Cannot use fix TMD unless atom map exists} :dt Using this fix requires the ability to lookup an atom index, which is @@ -927,6 +972,14 @@ This is a current restriction of this fix due to the grid it creates. :dd This is a current restriction of this fix due to the grid it creates. :dd +{Cannot use fix wall in periodic dimension} :dt + +Self-explanatory. :dd + +{Cannot use fix wall zlo/zhi for a 2d simulation} :dt + +Self-explanatory. :dd + {Cannot use kspace solver on system with no charge} :dt No atoms in system have a non-zero charge. :dd @@ -937,6 +990,14 @@ 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 +{Cannot use newton pair with GPU GayBerne pair style} :dt + +Self-explanatory. :dd + +{Cannot use newton pair with GPU lj/cut pair style} :dt + +Self-explanatory. :dd + {Cannot use nonperiodic boundares with fix ttm} :dt This fix requires a fully periodic simulation box. :dd @@ -953,6 +1014,10 @@ 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 +{Cannot use pair hybrid with multiple GPU pair styles} :dt + +Self-explanatory. :dd + {Cannot use pair tail corrections with 2d simulations} :dt The correction factors are only currently defined for 3d systems. :dd @@ -1009,6 +1074,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Compute ID for fix ave/histo does not exist} :dt + +Self-explanatory. :dd + {Compute ID for fix ave/spatial does not exist} :dt Self-explanatory. :dd @@ -1021,6 +1090,14 @@ Self-explanatory. :dd Self-explanatory. :dd +{Compute angle/local used when angles are not allowed} :dt + +The atom style does not support angles. :dd + +{Compute bond/local used when bonds are not allowed} :dt + +The atom style does not support bonds. :dd + {Compute centro/atom requires a pair style be defined} :dt This is because the computation of the centro-symmetry values @@ -1034,6 +1111,10 @@ Self-explantory. :dd Self-explantory. :dd +{Compute com/molecule requires molecular atom style} :dt + +Self-explanatory. :dd + {Compute coord/atom cutoff is longer than pairwise cutoff} :dt Cannot compute coordination at distances longer than the pair cutoff, @@ -1048,7 +1129,11 @@ Self-explantory. :dd Damage is a Peridynamic-specific metric. It requires you to be running a Peridynamics simulation. :dd -{Compute does not allow an extra compute to be reset} :dt +{Compute dihedral/local used when dihedrals are not allowed} :dt + +The atom style does not support dihedrals. :dd + +{Compute does not allow an extra compute or fix to be reset} :dt This is an internal LAMMPS error. Please report it to the developers. :dd @@ -1078,17 +1163,34 @@ An atom style that defines these attributes must be used. :dd Self-explanatory. :dd +{Compute event/displace has invalid fix event assigned} :dt + +This is an internal LAMMPS error. Please report it to the +developers. :dd + {Compute group/group group ID does not exist} :dt Self-explanatory. :dd +{Compute gyration/molecule requires molecular atom style} :dt + +Self-explanatory. :dd + {Compute heat/flux compute ID does not compute pe/atom} :dt Self-explanatory. :dd {Compute heat/flux requires ghost atoms store velocity} :dt -An atom style that stores this, like atom_style dpd, must be used. :dd +Use the communicate vel yes command to enable this. :dd + +{Compute improper/local used when impropers are not allowed} :dt + +The atom style does not support impropers. :dd + +{Compute msd/molecule requires molecular atom style} :dt + +Self-explanatory. :dd {Compute pe must use group all} :dt @@ -1105,7 +1207,48 @@ computed on all atoms. :dd The compute ID assigned to a pressure computation must compute temperature. :dd -{Compute reduce compute does not calculate a per-atom scalar} :dt +{Compute property/atom for atom property that isn't allocated} :dt + +Self-explanatory. :dd + +{Compute property/local cannot use these inputs together} :dt + +Only inputs that generate the same number of datums can be used +togther. E.g. bond and angle quantities cannot be mixed. :dd + +{Compute property/local for property that isn't allocated} :dt + +Self-explanatory. :dd + +{Compute property/molecule requires molecular atom style} :dt + +Self-explanatory. :dd + +{Compute rdf requires a pair style be defined} :dt + +Self-explanatory. :dd + +{Compute reduce compute array is accessed out-of-range} :dt + +Self-explanatory. :dd + +{Compute reduce compute does not calculate a global array} :dt + +Self-explanatory. :dd + +{Compute reduce compute does not calculate a global vector} :dt + +Self-explanatory. :dd + +{Compute reduce compute does not calculate a local array} :dt + +Self-explanatory. :dd + +{Compute reduce compute does not calculate a local vector} :dt + +Self-explanatory. :dd + +{Compute reduce compute does not calculate a per-atom array} :dt Self-explanatory. :dd @@ -1113,11 +1256,27 @@ Self-explanatory. :dd Self-explanatory. :dd -{Compute reduce compute does not calculate per-atom values} :dt +{Compute reduce fix array is accessed out-of-range} :dt Self-explanatory. :dd -{Compute reduce fix does not calculate a per-atom scalar} :dt +{Compute reduce fix does not calculate a global array} :dt + +Self-explanatory. :dd + +{Compute reduce fix does not calculate a global vector} :dt + +Self-explanatory. :dd + +{Compute reduce fix does not calculate a local array} :dt + +Self-explanatory. :dd + +{Compute reduce fix does not calculate a local vector} :dt + +Self-explanatory. :dd + +{Compute reduce fix does not calculate a per-atom array} :dt Self-explanatory. :dd @@ -1125,11 +1284,11 @@ Self-explanatory. :dd Self-explanatory. :dd -{Compute reduce fix does not calculate per-atom values} :dt +{Compute reduce region ID does not exist} :dt Self-explanatory. :dd -{Compute reduce region ID does not exist} :dt +{Compute reduce replace requires min or max mode} :dt Self-explanatory. :dd @@ -1189,10 +1348,6 @@ 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 -{Compute vector in variable formula is too small} :dt - -The index to the vector is out of bounds. :dd - {Computed temperature for fix temp/berendsen cannot be 0.0} :dt Self-explanatory. :dd @@ -1218,6 +1373,10 @@ The FFT setup in pppm failed. :dd Self-explanatory. :dd +{Could not find compute ID for PRD} :dt + +Self-explanatory. :dd + {Could not find compute ID for temperature bias} :dt Self-explanatory. :dd @@ -1230,6 +1389,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Could not find compute event/displace fix ID} :dt + +Self-explanatory. :dd + {Could not find compute group ID} :dt Self-explanatory. :dd @@ -1238,6 +1401,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Could not find compute msd fix ID} :dt + +Self-explanatory. :dd + {Could not find compute pressure temperature ID} :dt The compute ID for calculating temperature does not exist. :dd @@ -1262,6 +1429,18 @@ Group ID used in the displace_atoms command does not exist. :dd Group ID used in the displace_box command does not exist. :dd +{Could not find dump cfg compute ID} :dt + +Self-explanatory. :dd + +{Could not find dump cfg fix ID} :dt + +Self-explanatory. :dd + +{Could not find dump cfg variable name} :dt + +Self-explanatory. :dd + {Could not find dump custom compute ID} :dt The compute ID needed by dump custom to compute a per-atom quantity @@ -1279,6 +1458,26 @@ Self-explanatory. :dd A group ID used in the dump command does not exist. :dd +{Could not find dump local compute ID} :dt + +Self-explanatory. :dd + +{Could not find dump local fix ID} :dt + +Self-explanatory. :dd + +{Could not find dump modify compute ID} :dt + +Self-explanatory. :dd + +{Could not find dump modify fix ID} :dt + +Self-explanatory. :dd + +{Could not find dump modify variable name} :dt + +Self-explanatory. :dd + {Could not find fix ID to delete} :dt Self-explanatory. :dd @@ -1391,10 +1590,10 @@ A region ID used in the create_atoms command does not exist. :dd A region ID used in the create_box command does not exist. :dd -{Create_box region must be of type inside} :dt +{Create_box region does not support a bounding box} :dt -The region used in the create_box command must not be an "outside" -region. See the region command for details. :dd +Not all regions represent bounded volumes. You cannot use +such a region with the create_box command. :dd {Cyclic loop in joint connections} :dt @@ -1552,6 +1751,10 @@ Self-explanatory. :dd Cannot use tilt factors unless the simulation box is non-orthogonal. :dd +{Distance must be > 0 for compute event/displace} :dt + +Self-explanatory. :dd + {Divide by 0 in variable formula} :dt Self-explanatory. :dd @@ -1562,45 +1765,51 @@ 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 +{Dump cfg and fix not computed at compatible times} :dt + +The fix must produce per-atom quantities on timesteps that dump cfg +needs them. :dd + +{Dump cfg arguments must start with 'id type xs ys zs'} :dt + +This is a requirement of the CFG output format. :dd + {Dump custom and fix not computed at compatible times} :dt The fix must produce per-atom quantities on timesteps that dump custom needs them. :dd -{Dump custom compute ID does not compute peratom info} :dt +{Dump custom compute does not calculate per-atom array} :dt -The compute ID used must compute peratom info, not -a global scalar or vector quantity. :dd +Self-explanatory. :dd -{Dump custom compute ID does not compute scalar per atom} :dt +{Dump custom compute does not calculate per-atom vector} :dt -The compute ID used must compute a single peratom datum. :dd +Self-explanatory. :dd -{Dump custom compute ID does not compute vector per atom} :dt +{Dump custom compute does not compute per-atom info} :dt -The compute ID used must compute a vector of peratom data. :dd +Self-explanatory. :dd -{Dump custom compute ID vector is not large enough} :dt +{Dump custom compute vector is accessed out-of-range} :dt -The compute ID vector of peratom data is not as large as is -being accessed. :dd +Self-explanatory. :dd -{Dump custom fix ID does not compute peratom info} :dt +{Dump custom fix does not compute per-atom array} :dt -The specified fix does not calculate per-atom values. :dd +Self-explanatory. :dd -{Dump custom fix ID does not compute scalar per atom} :dt +{Dump custom fix does not compute per-atom info} :dt -The dump custom command is attempting to access a scalar quantity. :dd +Self-explanatory. :dd -{Dump custom fix ID does not compute vector per atom} :dt +{Dump custom fix does not compute per-atom vector} :dt -The dump custom command is attempting to access a vector quantity. :dd +Self-explanatory. :dd -{Dump custom fix ID vector is not large enough} :dt +{Dump custom fix vector is accessed out-of-range} :dt -The dump custom command is attempting to access an out-of-range vector -value. :dd +Self-explanatory. :dd {Dump custom variable is not atom-style variable} :dt @@ -1619,6 +1828,95 @@ Self-explanatory. :dd Every snapshot written by dump dcd must contain the same # of atoms. :dd +{Dump in CFG format requires one snapshot per file} :dt + +Self-explanatory. :dd + +{Dump local and fix not computed at compatible times} :dt + +The fix must produce per-atom quantities on timesteps that dump local +needs them. :dd + +{Dump local attributes contain no compute or fix} :dt + +Self-explanatory. :dd + +{Dump local compute does not calculate local array} :dt + +Self-explanatory. :dd + +{Dump local compute does not calculate local vector} :dt + +Self-explanatory. :dd + +{Dump local compute does not compute local info} :dt + +Self-explanatory. :dd + +{Dump local compute vector is accessed out-of-range} :dt + +Self-explanatory. :dd + +{Dump local count is not consistent across input fields} :dt + +Every column of output must be the same length. :dd + +{Dump local fix does not compute local array} :dt + +Self-explanatory. :dd + +{Dump local fix does not compute local info} :dt + +Self-explanatory. :dd + +{Dump local fix does not compute local vector} :dt + +Self-explanatory. :dd + +{Dump local fix vector is accessed out-of-range} :dt + +Self-explanatory. :dd + +{Dump modify compute ID does not compute per-atom array} :dt + +Self-explanatory. :dd + +{Dump modify compute ID does not compute per-atom info} :dt + +Self-explanatory. :dd + +{Dump modify compute ID does not compute per-atom vector} :dt + +Self-explanatory. :dd + +{Dump modify compute ID vector is not large enough} :dt + +Self-explanatory. :dd + +{Dump modify element names do not match atom types} :dt + +Number of element names must equal number of atom types. :dd + +{Dump modify fix ID does not compute per-atom array} :dt + +Self-explanatory. :dd + +{Dump modify fix ID does not compute per-atom info} :dt + +Self-explanatory. :dd + +{Dump modify fix ID does not compute per-atom vector} :dt + +Self-explanatory. :dd + +{Dump modify fix ID vector is not large enough} :dt + +Self-explanatory. :dd + +{Dump modify variable is not atom-style variable} :dt + +Self-explanatory. :dd + {Dump xtc must use group all} :dt Self-explanatory. :dd @@ -1631,16 +1929,16 @@ Self-explanatory. :dd Self-explanatory. :dd -{Dumping an atom quantity that isn't allocated} :dt +{Dumping an atom property that isn't allocated} :dt -The chosen atom style does not define the per-atom vector being +The chosen atom style does not define the per-atom quantity being dumped. :dd {Electronic temperature dropped below zero} :dt Something has gone wrong with the fix ttm electron temperature model. :dd -{Empty brackets in variable formula} :dt +{Empty brackets in input command} :dt A value inside the brackets is required for this formula element. :dd @@ -1650,6 +1948,14 @@ 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 +{Expected floating point parameter in input script or data file} :dt + +The quantity being read is an integer on non-numeric value. :dd + +{Expected integer parameter in input script or data file} :dt + +The quantity being read is a floating point on non-numeric value. :dd + {Failed to allocate %d bytes for array %s} :dt Your LAMMPS simulation has run out of memory. You need to run a @@ -1672,6 +1978,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Fix ID for fix ave/histo does not exist} :dt + +Self-explanatory. :dd + {Fix ID for fix ave/spatial does not exist} :dt Self-explanatory. :dd @@ -1684,9 +1994,17 @@ Self-explanatory. :dd Self-explanatory. :dd -{Fix ave/atom compute does not calculate a per-atom scalar} :dt +{Fix addforce region ID does not exist} :dt -A compute used by fix ave/atom must generate per-atom values. :dd +Self-explanatory. :dd + +{Fix ave/atom compute array is accessed out-of-range} :dt + +Self-explanatory. :dd + +{Fix ave/atom compute does not calculate a per-atom array} :dt + +Self-explanatory. :dd {Fix ave/atom compute does not calculate a per-atom vector} :dt @@ -1696,13 +2014,13 @@ A compute used by fix ave/atom must generate per-atom values. :dd A compute used by fix ave/atom must generate per-atom values. :dd -{Fix ave/atom compute vector is accessed out-of-range} :dt +{Fix ave/atom fix array is accessed out-of-range} :dt -The index for the vector is out of bounds. :dd +Self-explanatory. :dd -{Fix ave/atom fix does not calculate a per-atom scalar} :dt +{Fix ave/atom fix does not calculate a per-atom array} :dt -A fix used by fix ave/atom must generate per-atom values. :dd +Self-explanatory. :dd {Fix ave/atom fix does not calculate a per-atom vector} :dt @@ -1712,17 +2030,126 @@ A fix used by fix ave/atom must generate per-atom values. :dd A fix used by fix ave/atom must generate per-atom values. :dd -{Fix ave/atom fix vector is accessed out-of-range} :dt - -The index for the vector is out of bounds. :dd - {Fix ave/atom variable is not atom-style variable} :dt A variable used by fix ave/atom must generate per-atom values. :dd -{Fix ave/spatial compute does not calculate a per-atom scalar} :dt +{Fix ave/histo cannot input local values in scalar mode} :dt -A compute used by fix ave/spatial must generate per-atom values. :dd +Self-explanatory. :dd + +{Fix ave/histo cannot input per-atom values in scalar mode} :dt + +Self-explanatory. :dd + +{Fix ave/histo compute array is accessed out-of-range} :dt + +Self-explanatory. :dd + +{Fix ave/histo compute does not calculate a global array} :dt + +Self-explanatory. :dd + +{Fix ave/histo compute does not calculate a global scalar} :dt + +Self-explanatory. :dd + +{Fix ave/histo compute does not calculate a global vector} :dt + +Self-explanatory. :dd + +{Fix ave/histo compute does not calculate a local array} :dt + +Self-explanatory. :dd + +{Fix ave/histo compute does not calculate a local vector} :dt + +Self-explanatory. :dd + +{Fix ave/histo compute does not calculate a per-atom array} :dt + +Self-explanatory. :dd + +{Fix ave/histo compute does not calculate a per-atom vector} :dt + +Self-explanatory. :dd + +{Fix ave/histo compute does not calculate local values} :dt + +Self-explanatory. :dd + +{Fix ave/histo compute does not calculate per-atom values} :dt + +Self-explanatory. :dd + +{Fix ave/histo compute vector is accessed out-of-range} :dt + +Self-explanatory. :dd + +{Fix ave/histo fix array is accessed out-of-range} :dt + +Self-explanatory. :dd + +{Fix ave/histo fix does not calculate a global array} :dt + +Self-explanatory. :dd + +{Fix ave/histo fix does not calculate a global scalar} :dt + +Self-explanatory. :dd + +{Fix ave/histo fix does not calculate a global vector} :dt + +Self-explanatory. :dd + +{Fix ave/histo fix does not calculate a local array} :dt + +Self-explanatory. :dd + +{Fix ave/histo fix does not calculate a local vector} :dt + +Self-explanatory. :dd + +{Fix ave/histo fix does not calculate a per-atom array} :dt + +Self-explanatory. :dd + +{Fix ave/histo fix does not calculate a per-atom vector} :dt + +Self-explanatory. :dd + +{Fix ave/histo fix does not calculate local values} :dt + +Self-explanatory. :dd + +{Fix ave/histo fix does not calculate per-atom values} :dt + +Self-explanatory. :dd + +{Fix ave/histo fix vector is accessed out-of-range} :dt + +Self-explanatory. :dd + +{Fix ave/histo input is invalid compute} :dt + +Self-explanatory. :dd + +{Fix ave/histo input is invalid fix} :dt + +Self-explanatory. :dd + +{Fix ave/histo input is invalid variable} :dt + +Self-explanatory. :dd + +{Fix ave/histo inputs are not all global, peratom, or local} :dt + +All inputs in a single fix ave/histo command must be of the +same style. :dd + +{Fix ave/spatial compute does not calculate a per-atom array} :dt + +Self-explanatory. :dd {Fix ave/spatial compute does not calculate a per-atom vector} :dt @@ -1736,9 +2163,9 @@ A compute used by fix ave/spatial must generate per-atom values. :dd The index for the vector is out of bounds. :dd -{Fix ave/spatial fix does not calculate a per-atom scalar} :dt +{Fix ave/spatial fix does not calculate a per-atom array} :dt -A fix used by fix ave/spatial must generate per-atom values. :dd +Self-explanatory. :dd {Fix ave/spatial fix does not calculate a per-atom vector} :dt @@ -1766,6 +2193,28 @@ changes during the simulation, then the units setting must be A variable used by fix ave/spatial must generate per-atom values. :dd +{Fix ave/time cannot set output array intensive/extensive from these inputs} :dt + +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 + +{Fix ave/time cannot use variable with vector mode} :dt + +Variables produce scalar values. :dd + +{Fix ave/time columns are inconsistent lengths} :dt + +Self-explanatory. :dd + +{Fix ave/time compute array is accessed out-of-range} :dt + +Self-explanatory. :dd + +{Fix ave/time compute does not calculate a array} :dt + +Self-explanatory. :dd + {Fix ave/time compute does not calculate a scalar} :dt Only computes that calculate a scalar or vector quantity (not a @@ -1780,6 +2229,14 @@ per-atom quantity) can be used with fix ave/time. :dd The index for the vector is out of bounds. :dd +{Fix ave/time fix array is accessed out-of-range} :dt + +Self-explanatory. :dd + +{Fix ave/time fix does not calculate a array} :dt + +Self-explanatory. :dd + {Fix ave/time fix does not calculate a scalar} :dt A fix used by fix ave/time must generate global values. :dd @@ -1796,6 +2253,10 @@ The index for the vector is out of bounds. :dd A variable used by fix ave/time must generate a global value. :dd +{Fix aveforce region ID does not exist} :dt + +Self-explanatory. :dd + {Fix bond/break requires special_bonds = 0,1,1} :dt This is a restriction of the current fix bond/break implementation. :dd @@ -1845,6 +2306,15 @@ Cannot use volume style unless other dimensions are being controlled. :dd Self-explanatory :dd +{Fix deposit region cannot be dynamic} :dt + +Only static regions can be used with fix deposit. :dd + +{Fix deposit region does not support a bounding box} :dt + +Not all regions represent bounded volumes. You cannot use +such a region with the fix deposit command. :dd + {Fix evaporate region ID does not exist} :dt Self-explanatory :dd @@ -1854,6 +2324,11 @@ Self-explanatory :dd Fixes generate their values on specific timesteps. Fix ave/atom is requesting a value on a non-allowed timestep. :dd +{Fix for fix ave/histo not computed at compatible time} :dt + +Fixes generate their values on specific timesteps. Fix ave/histo is +requesting a value on a non-allowed timestep. :dd + {Fix for fix ave/spatial not computed at compatible time} :dt Fixes generate their values on specific timesteps. Fix ave/spatial is @@ -1890,9 +2365,25 @@ The time window for temperature relaxation must be > 0 :dd Self-explanatory. :dd -{Fix msd group has no atoms} :dt +{Fix move cannot define z or vz variable for 2d problem} :dt -Cannot compute diffusion for no atoms. :dd +Self-explanatory. :dd + +{Fix move cannot have 0 length rotation vector} :dt + +Self-explanatory. :dd + +{Fix move cannot rotate aroung non z-axis for 2d problem} :dt + +Self-explanatory. :dd + +{Fix move cannot set linear z motion for 2d problem} :dt + +Self-explanatory. :dd + +{Fix move cannot set wiggle z motion for 2d problem} :dt + +Self-explanatory. :dd {Fix nph periods must be > 0.0} :dt @@ -2003,6 +2494,15 @@ error occurs, it is likely a bug, so send an email to the Self-explanatory. :dd +{Fix pour region cannot be dynamic} :dt + +Only static regions can be used with fix pour. :dd + +{Fix pour region does not support a bounding box} :dt + +Not all regions represent bounded volumes. You cannot use +such a region with the fix pour command. :dd + {Fix pour requires atom attributes radius, rmass} :dt The atom style defined does not have these attributes. :dd @@ -2011,11 +2511,6 @@ The atom style defined does not have these attributes. :dd Self-explanatory. :dd -{Fix rdf requires a pair style be defined} :dt - -Cannot use the rdf fix unless a pair style with a cutoff has been -defined. :dd - {Fix reax/bonds numbonds > nsbmax_most} :dt The limit of the number of bonds expected by the ReaxFF force field @@ -2090,10 +2585,6 @@ Self-explanatory. :dd Fixes generate their values on specific timesteps. Compute sum is requesting a value on a non-allowed timestep. :dd -{Fix vector in variable formula is too small} :dt - -Index into vector is out of bounds. :dd - {Fix viscosity swap value must be positive} :dt Self-explanatory. :dd @@ -2102,6 +2593,26 @@ Self-explanatory. :dd Self-explanatory. :dd +{Fix wall cutoff <= 0.0} :dt + +Self-explanatory. :dd + +{Fix wall/colloid cannot be used with atom attribute diameter} :dt + +Only finite-size particles defined by the shape command can be used. :dd + +{Fix wall/colloid requires atom attribute shape} :dt + +Self-explanatory. :dd + +{Fix wall/colloid requires extended particles} :dt + +Self-explanatory. :dd + +{Fix wall/colloid requires spherical particles} :dt + +Self-explanatory. :dd + {Fix wall/gran is incompatible with Pair style} :dt Must use a granular pair style to define the parameters needed for @@ -2111,6 +2622,30 @@ this fix. :dd The atom style defined does not have these attributes. :dd +{Fix wall/region colloid cannot be used with atom attribute diameter} :dt + +Only finite-size particles defined by the shape command can be used. :dd + +{Fix wall/region colloid requires atom attribute shape} :dt + +Self-explanatory. :dd + +{Fix wall/region colloid requires extended particles} :dt + +Self-explanatory. :dd + +{Fix wall/region colloid requires spherical particles} :dt + +Self-explanatory. :dd + +{Fix wall/region cutoff <= 0.0} :dt + +Self-explanatory. :dd + +{Fix wall/region region ID does not exist} :dt + +Self-explanatory. :dd + {Fix_modify pressure ID does not compute pressure} :dt The compute ID assigned to the fix must compute pressure. :dd @@ -2164,6 +2699,10 @@ invalid. :dd One or more of the coefficients defined in the potential file is invalid. :dd +{Illegal chemical element names} :dt + +The name is too long to be a chemical element. :dd + {Illegal simulation box} :dt The lower bound of the simulation box is greater than the upper bound. :dd @@ -2238,11 +2777,10 @@ definitions. :dd The data file header lists improper but no improper types. :dd -{Inconsistent new atom types in fix bond/create command} :dt +{Inconsistent iparam/jparam values in fix bond/create command} :dt -If the two atom types forming a bond are the same type, then -the two new atom types specified by the iparam and jparam keywords -also need to be the same type. :dd +If itype and jtype are the same, then their maxbond and newtype +settings must also be the same. :dd {Incorrect args for angle coefficients} :dt @@ -2320,6 +2858,10 @@ of the data file. The read-in lines do not match. :dd Self-explanatory. Check the input script or data file. :dd +{Index between input command brackets must be positive} :dt + +Self-explantory. :dd + {Indexed per-atom vector in variable formula without atom map} :dt Accessing a value from an atom vector requires the ability to lookup @@ -2366,6 +2908,10 @@ listed in the ReaxFF force field file. :dd The choice of angle style is unknown. :dd +{Invalid angle table length} :dt + +Length must be 2 or greater. :dd + {Invalid angle type in Angles section of data file} :dt Angle type must be positive integer and within range of specified angle @@ -2433,10 +2979,6 @@ Atom types must range from 1 to Ntypes inclusive. :dd Atom types must range from 1 to Ntypes inclusive. :dd -{Invalid atom types in fix rdf command} :dt - -Atom types must range from 1 to Ntypes inclusive. :dd - {Invalid atom types in pair_write command} :dt Atom types must range from 1 to Ntypes inclusive. :dd @@ -2445,10 +2987,26 @@ Atom types must range from 1 to Ntypes inclusive. :dd The atom vector is not recognized. :dd +{Invalid attribute in dump custom command} :dt + +Self-explantory. :dd + +{Invalid attribute in dump local command} :dt + +Self-explantory. :dd + +{Invalid attribute in dump modify command} :dt + +Self-explantory. :dd + {Invalid bond style} :dt The choice of bond style is unknown. :dd +{Invalid bond table length} :dt + +Length must be 2 or greater. :dd + {Invalid bond type in Bonds section of data file} :dt Bond type must be positive integer and within range of specified bond @@ -2619,6 +3177,10 @@ Operator keyword used for threshold specification in not recognized. :dd The fix is not recognized. :dd +{Invalid fix ave/time off column} :dt + +Self-explantory. :dd + {Invalid fix box/relax command for a 2d simulation} :dt Fix box/relax styles involving the z dimension cannot be used in @@ -2651,10 +3213,6 @@ Can only use xyz or aniso styles in 2d. :dd Pressure settings for different components must be the same if the components are coupled. :dd -{Invalid fix style used in compute displace/atom command} :dt - -Only a fix of style coord/original can be used with this compute. :dd - {Invalid fix style} :dt The choice of fix style is unknown. :dd @@ -2696,13 +3254,49 @@ The choice of improper style is unknown. :dd Improper type must be positive integer and within range of specified improper types. :dd -{Invalid index in variable formula} :dt +{Invalid keyword in angle table parameters} :dt -The index between brackets is less than or equal to 0. :dd +Self-explanatory. :dd -{Invalid keyword in dump custom command} :dt +{Invalid keyword in bond table parameters} :dt -One or more attribute keywords are not recognized. :dd +Self-explanatory. :dd + +{Invalid keyword in compute angle/local command} :dt + +Self-explanatory. :dd + +{Invalid keyword in compute bond/local command} :dt + +Self-explanatory. :dd + +{Invalid keyword in compute dihedral/local command} :dt + +Self-explanatory. :dd + +{Invalid keyword in compute improper/local command} :dt + +Self-explanatory. :dd + +{Invalid keyword in compute pair/local command} :dt + +Self-explanatory. :dd + +{Invalid keyword in compute property/atom command} :dt + +Self-explanatory. :dd + +{Invalid keyword in compute property/local command} :dt + +Self-explanatory. :dd + +{Invalid keyword in compute property/molecule command} :dt + +Self-explanatory. :dd + +{Invalid keyword in dump cfg command} :dt + +Self-explanatory. :dd {Invalid keyword in pair table parameters} :dt @@ -2785,6 +3379,10 @@ Self-explanatory. :dd The choice of region style is unknown. :dd +{Invalid replace values in compute reduce} :dt + +Self-explanatory. :dd + {Invalid seed for Marsaglia random # generator} :dt The initial seed for this random number generator must be a positive @@ -2819,6 +3417,10 @@ Self-explanatory. Check the input script. :dd Self-explanatory. :dd +{Invalid t_event in prd command} :dt + +Self-explanatory. :dd + {Invalid thermo keyword in variable formula} :dt The keyword is not recognized. :dd @@ -2979,6 +3581,10 @@ explicitly deleted by a uncompute command. :dd The minimize command cannot be used before a read_data, read_restart, or create_box command. :dd +{Mismatched brackets in input command} :dt + +Self-explanatory. :dd + {Mismatched compute in variable formula} :dt A compute is referenced incorrectly or a compute that produces per-atom @@ -2995,6 +3601,22 @@ A variable is referenced incorrectly or an atom-style variable that produces per-atom values is used in an equal-style variable formula. :dd +{Molecule count changed in compute com/molecule} :dt + +Number of molecules must remain constant over time. :dd + +{Molecule count changed in compute gyration/molecule} :dt + +Number of molecules must remain constant over time. :dd + +{Molecule count changed in compute msd/molecule} :dt + +Number of molecules must remain constant over time. :dd + +{Molecule count changed in compute property/molecule} :dt + +Number of molecules must remain constant over time. :dd + {More than one fix deform} :dt Only one fix deform can be defined at a time. :dd @@ -3169,14 +3791,6 @@ gravity. :dd The atom style must define a molecule ID to use the exclude option. :dd -{Must use region with side = in with fix deposit} :dt - -Self-explanatory :dd - -{Must use region with side = in with fix pour} :dt - -Self-explanatory. :dd - {Needed topology not in data file} :dt The header of the data file indicated that bonds or angles or @@ -3225,6 +3839,10 @@ the special bonds list to allow for additional bonds to be formed. :dd The newton command cannot be used to change the newton bond value after a read_data, read_restart, or create_box command. :dd +{No angle style is defined for compute angle/local} :dt + +Self-explanatory. :dd + {No angles allowed with this atom style} :dt Self-explanatory. Check data file. :dd @@ -3238,10 +3856,18 @@ but they were not present. :dd Basis atoms must be defined for lattice style user. :dd +{No bond style is defined for compute bond/local} :dt + +Self-explanatory. :dd + {No bonds allowed with this atom style} :dt Self-explanatory. Check data file. :dd +{No dihedral style is defined for compute dihedral/local} :dt + +Self-explanatory. :dd + {No dihedrals allowed with this atom style} :dt Self-explanatory. Check data file. :dd @@ -3251,6 +3877,14 @@ Self-explanatory. Check data file. :dd The dump custom command requires that atom quantities be specified to output to dump file. :dd +{No dump local arguments specified} :dt + +Self-explanatory. :dd + +{No improper style is defined for compute improper/local} :dt + +Self-explanatory. :dd + {No impropers allowed with this atom style} :dt Self-explanatory. Check data file. :dd @@ -3260,10 +3894,22 @@ Self-explanatory. Check data file. :dd The EAM potential file does not contain elements that match the requested elements. :dd +{No pair style is defined for compute pair/local} :dt + +Self-explanatory. :dd + +{No pair style is defined for compute property/local} :dt + +Self-explanatory. :dd + {No rigid bodies defined} :dt The fix specification did not end up defining any rigid bodies. :dd +{Non digit character between brackets in input command} :dt + +Self-explanatory. :dd + {Non integer # of swaps in temper command} :dt Swap frequency in temper command must evenly divide the total # of @@ -3317,6 +3963,19 @@ to run, but can reduce the order no further. Try increasing the accuracy of PPPM by reducing the tolerance size, thus inducing a larger PPPM grid. :dd +{PRD command before simulation box is defined} :dt + +The prd command cannot be used before a read_data, +read_restart, or create_box command. :dd + +{PRD nsteps must be multiple of t_event} :dt + +Self-explanatory. :dd + +{PRD t_corr must be multiple of t_event} :dt + +Self-explanatory. :dd + {Pair coeff for hybrid has invalid style} :dt Style in pair coeff must have been listed in pair_style command. :dd @@ -3340,7 +3999,7 @@ Two atoms are further apart than the pairwise table allows. :dd {Pair dpd requires ghost atoms store velocity} :dt -An atom style that stores this, like atom_style dpd, must be used. :dd +Use the communicate vel yes command to enable this. :dd {Pair gayberne cannot be used with atom attribute diameter} :dt @@ -3361,8 +4020,7 @@ The atom style defined does not have these attributes. :dd {Pair granular requires ghost atoms store velocity} :dt -An atom style that stores this, like atom_style granular, must be -used. :dd +Use the communicate vel yes command to enable this. :dd {Pair granular with shear history requires newton pair off} :dt @@ -3388,7 +4046,11 @@ The specified cutoffs for the pair style are inconsistent. :dd These attributes override the shape and mass settings, so cannot be used. :dd -{Pair lubricate requires atom attributes quat, torque, shape} :dt +{Pair lubricate requires atom attribute omega or angmom} :dt + +An atom style that defines these attributes must be used. :dd + +{Pair lubricate requires atom attributes torque and shape} :dt An atom style that defines these attributes must be used. :dd @@ -3397,9 +4059,9 @@ An atom style that defines these attributes must be used. :dd This pair style can only be used for particles with a shape setting. :dd -{Pair lubricate requires mono-disperse particles} :dt +{Pair lubricate requires ghost atoms store velocity} :dt -This is a current restriction of this pair style. :dd +Use the communicate vel yes command to enable this. :dd {Pair lubricate requires spherical, mono-disperse particles} :dt @@ -3496,6 +4158,16 @@ invokded by the compute group/group command. :dd The pair style does not have a single() function, so it can not be invoked by compute heat/flux. :dd +{Pair style does not support compute pair/local} :dt + +The pair style does not have a single() function, so it can +not be invoked by fix bond/swap. :dd + +{Pair style does not support compute property/local} :dt + +The pair style does not have a single() function, so it can +not be invoked by fix bond/swap. :dd + {Pair style does not support fix bond/swap} :dt The pair style does not have a single() function, so it can @@ -3603,6 +4275,18 @@ List of pair table parameters must include N setting. :dd This is a current restriction of this pair potential. :dd +{Pair yukawa/colloid cannot be used with atom attribute diameter} :dt + +Only finite-size particles defined by the shape command can be used. :dd + +{Pair yukawa/colloid requires atom attribute shape} :dt + +Self-explanatory. :dd + +{Pair yukawa/colloid requires spherical particles} :dt + +Self-explanatory. :dd + {Pair_coeff command before pair_style is defined} :dt Self-explanatory. :dd @@ -3620,6 +4304,16 @@ Self-explanatory. :dd Self-explanatory. :dd +{Particle on or inside fix wall surface} :dt + +Particles must be "exterior" to the wall in order for energy/force to +be calculated. :dd + +{Particle on or inside fix wall/region surface} :dt + +Particles must be "exterior" to the region surface in order for +energy/force to be calculated. :dd + {Per-atom compute in equal-style variable formula} :dt Equal-style variables cannot use per-atom quantities. :dd @@ -3634,6 +4328,14 @@ variable doc page for ideas on how to make this work. :dd Equal-style variables cannot use per-atom quantities. :dd +{Per-atom virial not available with GPU Gay-Berne} :dt + +Self-explanatory. :dd + +{Per-atom virial not available with GPU lj/cut} :dt + +Self-explanatory. :dd + {Per-atom virial was not tallied on needed timestep} :dt You are using a thermo keyword that requires potentials to have @@ -3707,10 +4409,18 @@ rigid command. :dd Equilibrium spring length is invalid. :dd +{Region cannot have 0 length rotation vector} :dt + +Self-explanatory. :dd + {Region intersect region ID does not exist} :dt Self-explanatory. :dd +{Region union or intersect cannot be dynamic} :dt + +The sub-regions can be dynamic, but not the combined region. :dd + {Region union region ID does not exist} :dt One or more of the region IDs specified by the region union command @@ -3949,39 +4659,54 @@ temperature (nvt or langevin). :dd Fixes generate values on specific timesteps. The thermo output does not match these timesteps. :dd -{Thermo compute ID does not compute scalar info} :dt +{Thermo compute array is accessed out-of-range} :dt -The specified compute ID does not compute a scalar quantity -as requested. :dd +Self-explanatory. :dd -{Thermo compute ID does not compute vector info} :dt +{Thermo compute does not compute array} :dt -The specified compute ID does not compute a vector quantity as -requested. :dd +Self-explanatory. :dd -{Thermo compute ID vector is not large enough} :dt +{Thermo compute does not compute scalar} :dt -The specified compute ID does not compute a large enough vector -quantity for the requested index. :dd +Self-explanatory. :dd + +{Thermo compute does not compute vector} :dt + +Self-explanatory. :dd + +{Thermo compute vector is accessed out-of-range} :dt + +Self-explanatory. :dd + +{Thermo custom variable cannot be indexed} :dt + +Self-explanatory. :dd {Thermo custom variable is not equal-style variable} :dt Only equal-style variables can be output with thermodynamics, not atom-style variables. :dd -{Thermo fix ID does not compute scalar info} :dt +{Thermo fix array is accessed out-of-range} :dt -Only fixes that compute global values can be output with -thermodynamics. :dd +Self-explanatory. :dd -{Thermo fix ID does not compute vector info} :dt +{Thermo fix does not compute array} :dt -Only fixes that compute global values can be output with -thermodynamics. :dd +Self-explanatory. :dd -{Thermo fix ID vector is not large enough} :dt +{Thermo fix does not compute scalar} :dt -Index into vector is out of bounds. :dd +Self-explanatory. :dd + +{Thermo fix does not compute vector} :dt + +Self-explanatory. :dd + +{Thermo fix vector is accessed out-of-range} :dt + +Self-explanatory. :dd {Thermo keyword in variable requires thermo to use/init pe} :dt @@ -4024,7 +4749,7 @@ The specified compute ID does not compute temperature. :dd The thermo_style command cannot be used before a read_data, read_restart, or create_box command. :dd -{Threshhold for an atom quantity that isn't allocated} :dt +{Threshhold for an atom property that isn't allocated} :dt A dump threshhold has been requested on a quantity that is not defined by the atom style used in this simulation. :dd @@ -4044,6 +4769,11 @@ stored in 32-bit quantities. :dd Table size specified via pair_modify command does not work with your machine's floating point representation. :dd +{Too many atom sorting bins} :dt + +This is likely due to an immense simulation box that has blown up +to a large size. :dd + {Too many exponent bits for lookup table} :dt Table size specified via pair_modify command does not work with your @@ -4064,6 +4794,11 @@ machine's floating point representation. :dd The fix shake command cannot list more masses than there are atom types. :dd +{Too many neighbor bins} :dt + +This is likely due to an immense simulation box that has blown up +to a large size. :dd + {Too many total bits for bitmapped lookup table} :dt Table size specified via pair_modify command is too large. Note that @@ -4075,6 +4810,10 @@ A granular simulation has too many neighbors touching one atom. The MAXTOUCH parameter in fix_shear_history.cpp must be set larger and LAMMPS must be re-built. :dd +{Total # of atoms exceeds maximum allowed per GPGPU} :dt + +See the doc page for a description of this memory limit. :dd + {Tree structure in joint connections} :dt Fix poems cannot (yet) work with coupled bodies whose joints connect @@ -4091,6 +4830,10 @@ 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. :dd +{Tried to convert a double to int, but input_double > INT_MAX} :dt + +Self-explanatory. :dd + {Two groups cannot be the same in fix spring couple} :dt Self-explanatory. :dd @@ -4123,6 +4866,14 @@ The command is not known to LAMMPS. Check the input script. :dd A section of the data file cannot be read by LAMMPS. :dd +{Unknown table style in angle style table} :dt + +Self-explanatory. :dd + +{Unknown table style in bond style table} :dt + +Self-explanatory. :dd + {Unknown table style in pair_style command} :dt Style of table is invalid for use with pair_style table command. :dd @@ -4175,11 +4926,21 @@ set to lattice. :dd The lattice command must be used to define a lattice before using the fix indent command. :dd +{Use of fix move with undefined lattice} :dt + +Must use lattice command with fix move command if units option is +set to lattice. :dd + {Use of fix recenter with undefined lattice} :dt Must use lattice command with fix recenter command if units option is set to lattice. :dd +{Use of fix wall with undefined lattice} :dt + +Must use lattice command with fix wall command if units option is set +to lattice. :dd + {Use of region with undefined lattice} :dt If scale = lattice (the default) for the region command, then a @@ -4204,6 +4965,18 @@ Self-explanatory. :dd Cannot evaluate a compute or fix or atom-based value in a variable before the simulation has been setup. :dd +{Variable for fix move is invalid style} :dt + +Self-explanatory. :dd + +{Variable formula compute vector is accessed out-of-range} :dt + +Self-explanatory. :dd + +{Variable formula fix vector is accessed out-of-range} :dt + +Self-explanatory. :dd + {Variable name for compute reduce does not exist} :dt Self-explanatory. :dd @@ -4212,6 +4985,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Variable name for fix ave/histo does not exist} :dt + +Self-explanatory. :dd + {Variable name for fix ave/spatial does not exist} :dt Self-explanatory. :dd @@ -4220,6 +4997,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Variable name for fix move does not exist} :dt + +Self-explanatory. :dd + {Variable name must be alphanumeric or underscore characters} :dt Self-explanatory. :dd @@ -4268,6 +5049,16 @@ Warnings: :h4,link(warn) :dlb +{All element names have been set to 'C' for dump cfg} :dt + +Use the dump_modify command if you wish to override this. :dd + +{Atom with molecule ID = 0 included in compute molecule group} :dt + +The group used in a compute command that operates on moleclues +includes atoms with no molecule ID. This is probably not what you +want. :dd + {Broken bonds will not alter angles, dihedrals, or impropers} :dt See the doc page for fix bond/break for more info on this @@ -4315,6 +5106,14 @@ will be truncated to attempt to prevent the bond from blowing up. :dd See the doc page for fix bond/swap for more info on this restriction. :dd +{Fix move does not update angular momentum} :dt + +Atoms store this quantity, but fix move does not (yet) update it. :dd + +{Fix move does not update quaternions} :dt + +Atoms store this quantity, but fix move does not (yet) update it. :dd + {Fix recenter should come after all other integration fixes} :dt Other fixes may change the position of the center-of-mass, so @@ -4389,10 +5188,6 @@ It is not efficient to use compute ke/atom more than once. :dd It is not efficient to use compute ke/atom more than once. :dd -{More than one fix msd} :dt - -It is not efficient to use fix msd more than once. :dd - {More than one fix poems} :dt It is not efficient to use fix poems more than once. :dd @@ -4431,10 +5226,24 @@ 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 +{One or more compute molecules has atoms not in group} :dt + +The group used in a compute command that operates on moleclues does +not include all the atoms in some molecules. This is probably not +what you want. :dd + {One or more respa levels compute no forces} :dt This is computationally inefficient. :dd +{Pair dsmc: num_of_collisions > number_of_A} :dt + +Collision model in DSMC is breaking down. :dd + +{Pair dsmc: num_of_collisions > number_of_B} :dt + +Collision model in DSMC is breaking down. :dd + {Particle deposition was unsuccessful} :dt The fix deposit command was not able to insert as many atoms as @@ -4457,6 +5266,13 @@ group. :dd The parameters for a replicate command will cause a non-periodic dimension to be replicated; this may cause unwanted behavior. :dd +{Resetting reneighboring criteria during PRD} :dt + +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 + {Resetting reneighboring criteria during minimization} :dt Minimization requires that neigh_modify settings be delay = 0, every = @@ -4494,12 +5310,20 @@ The input script value will override the setting in the restart file. :dd This may cause problems when reading the restart file. :dd +{Running PRD with only one replica} :dt + +This is allowed, but you will get no parallel speed-up. :dd + {Shake determinant < 0.0} :dt 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 +{Should not allow rigid bodies to bounce off relecting walls} :dt + +LAMMPS allows this, but their dynamics are not computed correctly. :dd + {System is not charge neutral, net charge = %g} :dt The total charge on all atoms on the system is not 0.0, which