From 42323f487c3e3cfd605c3c69d3e63642dcdcbf20 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 25 Mar 2015 16:09:23 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13292 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/Section_errors.html | 2072 ++++++++++++++++++++++++++++++++------- doc/Section_errors.txt | 2072 ++++++++++++++++++++++++++++++++------- 2 files changed, 3464 insertions(+), 680 deletions(-) diff --git a/doc/Section_errors.html b/doc/Section_errors.html index f5976fba97..0e72c3dd08 100644 --- a/doc/Section_errors.html +++ b/doc/Section_errors.html @@ -204,6 +204,10 @@ setting.
All angle coefficients must be set in the data file or by the angle_coeff command before running a simulation. +
All atoms of a swapped type must have the same charge. + +
Self-explanatory. +
All bond coeffs are not set
All bond coefficients must be set in the data file or by the @@ -228,10 +232,10 @@ command.
All mol IDs should be set for fix gcmc group atoms -
The molecule flag is on, yet not all molecule ids in the fix group have -been set to non-zero positive values by the user. This is an error since -all atoms in the fix gcmc group are eligible for deletion, rotation, and -translation and therefore must have valid molecule ids. +
The molecule flag is on, yet not all molecule ids in the fix group +have been set to non-zero positive values by the user. This is an +error since all atoms in the fix gcmc group are eligible for deletion, +rotation, and translation and therefore must have valid molecule ids.
All pair coeffs are not set @@ -271,6 +275,13 @@ missing on this processor. Typically this is because the pairwise cutoff is set too short or the angle has blown apart and an atom is too far away. +
Angle atoms missing on proc %d at step %ld + +
One or more of 3 atoms needed to compute a particular angle are +missing on this processor. Typically this is because the pairwise +cutoff is set too short or the angle has blown apart and an atom is +too far away. +
Angle coeff for hybrid has invalid style
Angle style hybrid uses another angle style as one of its @@ -565,16 +576,20 @@ the Newton-Rhaphson method, but found a non-positive or NaN cutoff
The balance command cannot be used before a read_data, read_restart, or create_box command. -
Balance dynamic string is invalid - -
The string can only contain the characters "x", "y", or "z". -
Balance produced bad splits
This should not occur. It means two or more cutting plane locations are on top of each other or out of order. Report the problem to the developers. +
Balance rcb cannot be used with comm_style brick + +
Comm_style tiled must be used instead. + +
Balance shift string is invalid + +
The string can only contain the characters "x", "y", or "z". +
Bias compute does not calculate a velocity bias
The specified compute must compute a bias for temperature. @@ -650,6 +665,12 @@ are too far apart to make a valid bond. processor. Typically this is because the pairwise cutoff is set too short or the bond has blown apart and an atom is too far away. +
Bond atoms missing on proc %d at step %ld + +
The 2nd atom needed to compute a particular bond is missing on this +processor. Typically this is because the pairwise cutoff is set too +short or the bond has blown apart and an atom is too far away. +
Bond coeff for hybrid has invalid style
Bond style hybrid uses another bond style as one of its coefficients. @@ -705,6 +726,14 @@ allowed with this atom style.
The values in the tabulated file must be monotonically increasing. +
BondAngle coeff for hybrid angle has invalid format + +
No "ba" field should appear in data file entry. + +
BondBond coeff for hybrid angle has invalid format + +
No "bb" field should appear in data file entry. +
Bond_coeff command before bond_style is defined
Coefficients cannot be set in the data file or via the bond_coeff @@ -803,10 +832,6 @@ See the region prism command for details.
This feature is not yet supported. -
Cannot (yet) use K-space slab correction with compute group/group - -
This option is not yet supported. -
Cannot (yet) use K-space slab correction with compute group/group for triclinic systems
This option is not yet supported. @@ -839,6 +864,10 @@ See the region prism command for details.
This feature is not yet supported. +
Cannot (yet) use molecular templates with Kokkos + +
Self-explanatory. +
Cannot (yet) use single precision with MSM (remove -DFFT_SINGLE from Makefile and recompile)
Single precision cannot be used with MSM. @@ -898,6 +927,10 @@ size.
This is because fix pour pre-computes the time delay for particles to fall out of the insertion volume due to gravity. +
Cannot change to comm_style brick from tiled layout + +
Self-explanatory. +
Cannot change_box after reading restart file with per-atom info
This is because the restart file info cannot be migrated with the @@ -912,16 +945,15 @@ will assign the restart file info to actual atoms.
Self-explanatory. +
Cannot clear group all + +
This operation is not allowed. +
Cannot close restart file - MPI error: %s
This error was generated by MPI when reading/writing an MPI-IO restart file. -
Cannot compute PPPM G - -
The Ewald factor could not be computed for the current choice of -grid size, cutoff, accuracy. -
Cannot compute initial g_ewald_disp
LAMMPS failed to compute an initial guess for the PPPM_disp g_ewald_6 @@ -981,6 +1013,14 @@ will not be a correct amount of per-atom info.
Self-explanatory. +
Cannot delete_atoms bond yes for non-molecular systems + +
Self-explanatory. + +
Cannot delete_atoms mol yes for non-molecular systems + +
Self-explanatory. +
Cannot displace_atoms after reading restart file with per-atom info
This is because the restart file info cannot be migrated with the @@ -992,6 +1032,11 @@ will assign the restart file info to actual atoms.
This is a restriction due to the way atoms are organized in a list to enable the atom_modify first command. +
Cannot do atom/swap on atoms in atom_modify first group + +
This is a restriction due to the way atoms are organized in a list to +enable the atom_modify first command. +
Cannot dump sort on atom IDs with no atom IDs defined
Self-explanatory. @@ -1001,19 +1046,40 @@ enable the atom_modify first command.
In this mode, each processor dumps its atoms to a file, so no sorting is allowed. +
Cannot embed Python when also extending Python with LAMMPS + +
When running LAMMPS via Python through the LAMMPS library interface +you cannot also user the input script python command. +
Cannot evaporate atoms in atom_modify first group
This is a restriction due to the way atoms are organized in a list to enable the atom_modify first command. +
Cannot find create_bonds group ID + +
Self-explanatory. +
Cannot find delete_bonds group ID
Group ID used in the delete_bonds command does not exist. +
Cannot find specified group ID for core particles + +
Self-explanatory. + +
Cannot find specified group ID for shell particles + +
Self-explanatory. +
Cannot have both pair_modify shift and tail set to yes
These 2 options are contradictory. +
Cannot intersect groups using a dynamic group + +
This operation is not allowed. +
Cannot mix molecular and molecule template atom styles
Self-explanatory. @@ -1042,14 +1108,14 @@ path and name are correct.
The specified COMB potential file cannot be opened. Check that the path and name are correct. -
Cannot open COMB3 C library file +
Cannot open COMB3 lib.comb3 file -
The extra lib.comb3 file for carbon cannot be opened. Check that it -exists. +
The COMB3 library file cannot be opened. Check that the path and name +are correct.
Cannot open COMB3 potential file %s -
The specified COMB potential file cannot be opened. Check that the +
The specified COMB3 potential file cannot be opened. Check that the path and name are correct.
Cannot open EAM potential file %s @@ -1072,6 +1138,16 @@ path and name are correct.
The specified MEAM potential file cannot be opened. Check that the path and name are correct. +
Cannot open SNAP coefficient file %s + +
The specified SNAP coefficient file cannot be opened. Check that the +path and name are correct. + +
Cannot open SNAP parameter file %s + +
The specified SNAP parameter file cannot be opened. Check that the +path and name are correct. +
Cannot open Stillinger-Weber potential file %s
The specified SW potential file cannot be opened. Check that the path @@ -1086,6 +1162,11 @@ and name are correct.
Self-explanatory. +
Cannot open coul/streitz potential file %s + +
The specified coul/streitz potential file cannot be opened. Check +that the path and name are correct. +
Cannot open custom file
Self-explanatory. @@ -1105,6 +1186,11 @@ directory to search for matching file names.
The output file for the dump command cannot be opened. Check that the path and name are correct. +
Cannot open dump file %s + +
The output file for the dump command cannot be opened. Check that the +path and name are correct. +
Cannot open file %s
The specified file cannot be opened. Check that the path and name are @@ -1116,6 +1202,11 @@ executable can be found and run.
The specified file cannot be opened. Check that the path and name are correct. +
Cannot open fix ave/chunk file %s + +
The specified file cannot be opened. Check that the path and name are +correct. +
Cannot open fix ave/correlate file %s
The specified file cannot be opened. Check that the path and name are @@ -1149,6 +1240,11 @@ correct.
The output file generated by the fix print command cannot be opened +
Cannot open fix qeq parameter file %s + +
The specified file cannot be opened. Check that the path and name are +correct. +
Cannot open fix qeq/comb file %s
The output file for the fix qeq/combs command cannot be opened. @@ -1275,6 +1371,10 @@ created.
This error was generated by MPI when reading/writing an MPI-IO restart file. +
Cannot read_data add and merge + +
These options are not yet supported. +
Cannot read_data after simulation box is defined
The read_data command cannot be used after a read_data, @@ -1385,11 +1485,27 @@ file.
Self-explanatory. +
Cannot subtract groups using a dynamic group + +
This operation is not allowed. + +
Cannot union groups using a dynamic group + +
This operation is not allowed. + +
Cannot use -cuda on and -kokkos on together + +
This is not allowed since both packages can use GPUs. +
Cannot use -cuda on without USER-CUDA installed
The USER-CUDA package must be installed via "make yes-user-cuda" before LAMMPS is built. +
Cannot use -kokkos on without KOKKOS installed + +
Self-explanatory. +
Cannot use -reorder after -partition
Self-explanatory. See doc page discussion of command-line switches. @@ -1401,13 +1517,23 @@ before LAMMPS is built.
Cannot use Ewald/disp solver on system with no charge, dipole, or LJ particles -
No atoms in system have a non-zero charge or dipole, or are LJ particles. Change -charges/dipoles or change options of the kspace solver/pair style. +
No atoms in system have a non-zero charge or dipole, or are LJ +particles. Change charges/dipoles or change options of the kspace +solver/pair style.
Cannot use EwaldDisp with 2d simulation
This is a current restriction of this command. +
Cannot use GPU package with USER-CUDA package enabled + +
You cannot use both the GPU and USER-CUDA packages +together. Use one or the other. + +
Cannot use Kokkos pair style with rRESPA inner/middle + +
rRESPA inner/middle options are not yet supported by Kokkos. +
Cannot use NEB unless atom map exists
Use the atom_modify command to create an atom map. @@ -1482,14 +1608,72 @@ type p (periodic).
Self-explanatory. See the atom_modify command to create a map. +
Cannot use both com and bias with compute temp/chunk + +
Self-explanatory. + +
Cannot use chosen neighbor list style with buck/kk + +
That style is not supported by Kokkos. + +
Cannot use chosen neighbor list style with coul/cut/kk + +
That style is not supported by Kokkos. + +
Cannot use chosen neighbor list style with coul/dsf/kk + +
That style is not supported by Kokkos. + +
Cannot use chosen neighbor list style with coul/wolf/kk + +
That style is not supported by Kokkos. + +
Cannot use chosen neighbor list style with lj/cut/coul/cut/kk + +
That style is not supported by Kokkos. + +
Cannot use chosen neighbor list style with lj/cut/coul/long/kk + +
That style is not supported by Kokkos. + +
Cannot use chosen neighbor list style with lj/cut/kk + +
That style is not supported by Kokkos. + +
Cannot use chosen neighbor list style with pair eam/kk + +
That style is not supported by Kokkos. + +
Cannot use compute chunk/atom bin z for 2d model + +
Self-explanatory. +
Cannot use compute cluster/atom unless atoms have IDs
Atom IDs are used to identify clusters. +
Cannot use create_atoms rotate unless single style + +
Self-explanatory. + +
Cannot use create_bonds unless atoms have IDs + +
This command requires a mapping from global atom IDs to local atoms, +but the atoms that have been defined have no IDs. + +
Cannot use create_bonds with non-molecular system + +
Self-explanatory. +
Cannot use cwiggle in variable formula between runs
This is a function of elapsed time. +
Cannot use delete_atoms bond yes with atom_style template + +
This is because the bonds for that atom style are hardwired in the +molecule template. +
Cannot use delete_atoms unless atoms have IDs
Your atoms do not have IDs, so the delete_atoms command cannot be @@ -1507,10 +1691,9 @@ used.
Self-explanatory. -
Cannot use fix GPU with USER-CUDA mode enabled +
Cannot use dynamic group with fix adapt atom -
You cannot use both the GPU and USER-CUDA packages -together. Use one or the other. +
This is not yet supported.
Cannot use fix TMD unless atom map exists @@ -1596,10 +1779,9 @@ of the strain implied by the tilt factor.
Fix gcmc is set up to run in 3d only. No 2d simulations with fix gcmc are allowed. -
Cannot use fix gcmc with a triclinic box +
Cannot use fix gcmc shake and not molecule -
Fix gcmc is set up to run with othogonal boxes only. Simulations with -triclinic boxes and fix gcmc are not allowed. +
Self-explanatory.
Cannot use fix msst without per-type mass defined @@ -1686,6 +1868,11 @@ together.
When specifying a diagonal pressure component, the dimension must be periodic. +
Cannot use fix rigid/small npt/nph on a non-periodic dimension + +
When specifying a diagonal pressure component, the dimension must be +periodic. +
Cannot use fix shake with non-molecular system
Your choice of atom style does not have bonds. @@ -1747,28 +1934,10 @@ in one command.
Self-explanatory. -
Cannot use force/hybrid_neigh with triclinic box - -
Self-explanatory. - -
Cannot use force/neigh with triclinic box - -
This is a current limitation of the GPU implementation -in LAMMPS. -
Cannot use include command within an if command
Self-explanatory. -
Cannot use kspace solver on system with no charge - -
No atoms in system have a non-zero charge. - -
Cannot use kspace solver with selected options on system with no charge - -
No atoms in system have a non-zero charge. Change charges or change -options of the kspace solver/pair style. -
Cannot use lines with fix srd unless overlap is set
This is because line segements are connected to each other. @@ -1832,6 +2001,14 @@ neighbor cutoff. Use the "nsq" style instead of "bin" style.
Self-explanatory. +
Cannot use newton pair with coul/cut/gpu pair style + +
Self-explanatory. + +
Cannot use newton pair with coul/debye/gpu pair style + +
Self-explanatory. +
Cannot use newton pair with coul/dsf/gpu pair style
Self-explanatory. @@ -1844,6 +2021,14 @@ neighbor cutoff. Use the "nsq" style instead of "bin" style.
Self-explanatory. +
Cannot use newton pair with dpd/gpu pair style + +
Self-explanatory. + +
Cannot use newton pair with dpd/tstat/gpu pair style + +
Self-explanatory. +
Cannot use newton pair with eam/gpu pair style
Self-explanatory. @@ -1937,6 +2122,10 @@ neighbor cutoff. Use the "nsq" style instead of "bin" style.
Fix setforce cannot be used in this manner. Use fix addforce instead. +
Cannot use non-zero z offset in read_data for 2d simulation + +
The offset option is not yet supported. +
Cannot use nonperiodic boundares with fix ttm
This fix requires a fully periodic simulation box. @@ -1969,6 +2158,10 @@ slab with a non-periodic z dimension.
Self-explanatory. +
Cannot use package gpu neigh yes with triclinic box + +
This is a current restriction in LAMMPS. +
Cannot use pair hybrid with GPU neighbor list builds
Neighbor list builds must be done on the CPU for this pair style. @@ -2028,6 +2221,10 @@ at a constant frequency.
This is a function of elapsed time. +
Cannot use velocity bias command without temp keyword + +
Self-explanatory. +
Cannot use velocity create loop all unless atoms have IDs
Atoms in the simulation to do not have IDs, so this style @@ -2054,6 +2251,26 @@ of velocity creation cannot be performed.
This error was generated by MPI when reading/writing an MPI-IO restart file. +
Cannot yet use KSpace solver with grid with comm style tiled + +
This is current restriction in LAMMPS. + +
Cannot yet use comm_style tiled with multi-mode comm + +
Self-explanatory. + +
Cannot yet use comm_style tiled with triclinic box + +
Self-explanatory. + +
Cannot yet use fix bond/break with this improper style + +
This is a current restriction in LAMMPS. + +
Cannot yet use fix bond/create with this improper style + +
This is a current restriction in LAMMPS. +
Cannot zero Langevin force of 0 atoms
The group has zero atoms, so you cannot request its force @@ -2077,11 +2294,79 @@ be zeroed. settings for "dim1 ..." (and optionally "dim2 ...") and must be for a different dimension, i.e. dim != dim1 and dim != dim2. -
Communicate group != atom_modify first group +
Chunk/atom compute does not exist for compute angmom/chunk
Self-explanatory. -
Compute ID for compute atom/molecule does not exist +
Chunk/atom compute does not exist for compute com/chunk + +
Self-explanatory. + +
Chunk/atom compute does not exist for compute gyration/chunk + +
Self-explanatory. + +
Chunk/atom compute does not exist for compute inertia/chunk + +
Self-explanatory. + +
Chunk/atom compute does not exist for compute msd/chunk + +
Self-explanatory. + +
Chunk/atom compute does not exist for compute omega/chunk + +
Self-explanatory. + +
Chunk/atom compute does not exist for compute property/chunk + +
Self-explanatory. + +
Chunk/atom compute does not exist for compute temp/chunk + +
Self-explanatory. + +
Chunk/atom compute does not exist for compute torque/chunk + +
Self-explanatory. + +
Chunk/atom compute does not exist for compute vcm/chunk + +
Self-explanatory. + +
Chunk/atom compute does not exist for fix ave/chunk + +
Self-explanatory. + +
Comm tiled invalid index in box drop brick + +
Internal error check in comm_style tiled which should not occur. +Contact the developers. + +
Comm tiled mis-match in box drop brick + +
Internal error check in comm_style tiled which should not occur. +Contact the developers. + +
Comm_modify group != atom_modify first group + +
Self-explanatory. + +
Communication cutoff for comm_style tiled cannot exceed periodic box length + +
Self-explanatory. + +
Communication cutoff too small for SNAP micro load balancing + +
This can happen if you change the neighbor skin after your pair_style +command or if your box dimensions grow during a run. You can set the +cutoff explicitly via the comm_modify cutoff command. + +
Compute %s does not allow use of dynamic group + +
Dynamic groups have not yet been enabled for this compute. + +
Compute ID for compute chunk/atom does not exist
Self-explanatory. @@ -2097,6 +2382,10 @@ different dimension, i.e. dim != dim1 and dim != dim2.
Self-explanatory. +
Compute ID for fix ave/chunk does not exist + +
Self-explanatory. +
Compute ID for fix ave/correlate does not exist
Self-explanatory. @@ -2117,6 +2406,10 @@ different dimension, i.e. dim != dim1 and dim != dim2.
Self-explanatory. +
Compute ID for fix vector does not exist + +
Self-explanatory. +
Compute ID must be alphanumeric or underscore characters
Self-explanatory. @@ -2125,45 +2418,9 @@ different dimension, i.e. dim != dim1 and dim != dim2.
The atom style does not support angles. -
Compute atom/molecule compute array is accessed out-of-range +
Compute angmom/chunk does not use chunk/atom compute -
Self-explanatory. - -
Compute atom/molecule compute does not calculate a per-atom array - -
Self-explanatory. - -
Compute atom/molecule compute does not calculate a per-atom vector - -
Self-explanatory. - -
Compute atom/molecule compute does not calculate per-atom values - -
Self-explanatory. - -
Compute atom/molecule fix array is accessed out-of-range - -
Self-explanatory. - -
Compute atom/molecule fix does not calculate a per-atom array - -
Self-explanatory. - -
Compute atom/molecule fix does not calculate a per-atom vector - -
Self-explanatory. - -
Compute atom/molecule fix does not calculate per-atom values - -
Self-explanatory. - -
Compute atom/molecule requires molecular atom style - -
Self-explanatory. - -
Compute atom/molecule variable is not atom-style variable - -
Self-explanatory. +
The style of the specified compute is not chunk/atom.
Compute body/local requires atom style body @@ -2178,6 +2435,75 @@ different dimension, i.e. dim != dim1 and dim != dim2.
This is because the computation of the centro-symmetry values uses a pairwise neighbor list. +
Compute chunk/atom compute array is accessed out-of-range + +
The index for the array is out of bounds. + +
Compute chunk/atom compute does not calculate a per-atom array + +
Self-explanatory. + +
Compute chunk/atom compute does not calculate a per-atom vector + +
Self-explanatory. + +
Compute chunk/atom compute does not calculate per-atom values + +
Self-explanatory. + +
Compute chunk/atom fix array is accessed out-of-range + +
the index for the array is out of bounds. + +
Compute chunk/atom fix does not calculate a per-atom array + +
Self-explanatory. + +
Compute chunk/atom fix does not calculate a per-atom vector + +
Self-explanatory. + +
Compute chunk/atom fix does not calculate per-atom values + +
Self-explanatory. + +
Compute chunk/atom for triclinic boxes requires units reduced + +
Self-explanatory. + +
Compute chunk/atom ids once but nchunk is not once + +
You cannot assign chunks IDs to atom permanently if the number of +chunks may change. + +
Compute chunk/atom molecule for non-molecular system + +
Self-explanatory. + +
Compute chunk/atom stores no IDs for compute property/chunk + +
It will only store IDs if its compress option is enabled. + +
Compute chunk/atom stores no coord1 for compute property/chunk + +
Only certain binning options for comptue chunk/atom store coordinates. + +
Compute chunk/atom stores no coord2 for compute property/chunk + +
Only certain binning options for comptue chunk/atom store coordinates. + +
Compute chunk/atom stores no coord3 for compute property/chunk + +
Only certain binning options for comptue chunk/atom store coordinates. + +
Compute chunk/atom variable is not atom-style variable + +
Self-explanatory. + +
Compute chunk/atom without bins cannot use discard mixed + +
That discard option only applies to the binning styles. +
Compute cluster/atom cutoff is longer than pairwise cutoff
Cannot identify clusters beyond cutoff. @@ -2195,9 +2521,9 @@ is used to find clusters.
Self-explantory. -
Compute com/molecule requires molecular atom style +
Compute com/chunk does not use chunk/atom compute -
Self-explanatory. +
The style of the specified compute is not chunk/atom.
Compute contact/atom requires a pair style be defined @@ -2225,6 +2551,14 @@ to be running a Peridynamics simulation.
The atom style does not support dihedrals. +
Compute dilatation/atom cannot be used with this pair style + +
Self-explanatory. + +
Compute dilatation/atom requires Peridynamic pair style + +
Self-explanatory. +
Compute does not allow an extra compute or fix to be reset
This is an internal LAMMPS error. Please report it to the @@ -2259,9 +2593,9 @@ developers.
Self-explanatory. -
Compute gyration/molecule requires molecular atom style +
Compute gyration/chunk does not use chunk/atom compute -
Self-explanatory. +
The style of the specified compute is not chunk/atom.
Compute heat/flux compute ID does not compute ke/atom @@ -2279,17 +2613,23 @@ developers.
The atom style does not support impropers. -
Compute inertia/molecule requires molecular atom style +
Compute inertia/chunk does not use chunk/atom compute -
Self-explanatory. +
The style of the specified compute is not chunk/atom.
Compute ke/rigid with non-rigid fix-ID
Self-explanatory. -
Compute msd/molecule requires molecular atom style +
Compute msd/chunk does not use chunk/atom compute -
Self-explanatory. +
The style of the specified compute is not chunk/atom. + +
Compute msd/chunk nchunk is not static + +
This is required because the MSD cannot be computed consistently if +the number of chunks is changing. Compute chunk/atom allows setting +nchunk to be static.
Compute nve/asphere requires atom style ellipsoid @@ -2299,6 +2639,10 @@ developers.
Self-explanatory. +
Compute omega/chunk does not use chunk/atom compute + +
The style of the specified compute is not chunk/atom. +
Compute pair must use group all
Pair styles accumlate energy on all atoms. @@ -2308,11 +2652,23 @@ developers.
Energies computed by potentials (pair, bond, etc) are computed on all atoms. +
Compute plasticity/atom cannot be used with this pair style + +
Self-explanatory. + +
Compute plasticity/atom requires Peridynamic pair style + +
Self-explanatory. +
Compute pressure must use group all
Virial contributions computed by potentials (pair, bond, etc) are computed on all atoms. +
Compute pressure requires temperature ID to include kinetic energy + +
The keflag cannot be used unless a temperature compute is provided. +
Compute pressure temperature ID does not compute temperature
The compute ID assigned to a pressure computation must compute @@ -2332,6 +2688,10 @@ command, that does not exist.
The command is accessing a vector added by the fix property/atom command, that does not exist. +
Compute property/chunk does not use chunk/atom compute + +
The style of the specified compute is not chunk/atom. +
Compute property/local cannot use these inputs together
Only inputs that generate the same number of datums can be used @@ -2345,10 +2705,6 @@ togther. E.g. bond and angle quantities cannot be mixed.
Self-explanatory. -
Compute property/molecule requires molecular atom style - -
Self-explanatory. -
Compute rdf requires a pair style be defined
Self-explanatory. @@ -2449,6 +2805,34 @@ togther. E.g. bond and angle quantities cannot be mixed.
The index for the vector is out of bounds. +
Compute sna/atom cutoff is longer than pairwise cutoff + +
Self-explanatory. + +
Compute sna/atom requires a pair style be defined + +
Self-explanatory. + +
Compute snad/atom cutoff is longer than pairwise cutoff + +
Self-explanatory. + +
Compute snad/atom requires a pair style be defined + +
Self-explanatory. + +
Compute snav/atom cutoff is longer than pairwise cutoff + +
Self-explanatory. + +
Compute snav/atom requires a pair style be defined + +
Self-explanatory. + +
Compute stress/atom temperature ID does not compute temperature + +
The specified compute must compute temperature. +
Compute temp/asphere requires atom style ellipsoid
Self-explanatory. @@ -2457,6 +2841,18 @@ togther. E.g. bond and angle quantities cannot be mixed.
This compute cannot be used with point paritlces. +
Compute temp/chunk does not use chunk/atom compute + +
The style of the specified compute is not chunk/atom. + +
Compute temp/cs requires ghost atoms store velocity + +
Use the comm_modify vel yes command to enable this. + +
Compute temp/cs used when bonds are not allowed + +
This compute only works on pairs of bonded particles. +
Compute temp/partial cannot use vz for 2d systemx
Self-explanatory. @@ -2485,6 +2881,15 @@ togther. E.g. bond and angle quantities cannot be mixed.
Self-explanatory. +
Compute torque/chunk does not use chunk/atom compute + +
The style of the specified compute is not chunk/atom. + +
Compute used in dump between runs is not current + +
The compute was not invoked on the current timestep, therefore it +cannot be used in a dump between runs. +
Compute used in variable between runs is not current
Computes cannot be invoked by a variable in between runs. Thus they @@ -2500,6 +2905,10 @@ 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 vcm/chunk does not use chunk/atom compute + +
The style of the specified compute is not chunk/atom. +
Computed temperature for fix temp/berendsen cannot be 0.0
Self-explanatory. @@ -2509,6 +2918,14 @@ variable command for more info.
Cannot rescale the temperature to a new value if the current temperature is 0.0. +
Core/shell partner atom not found + +
Could not find one of the atoms in the bond pair. + +
Core/shell partners were not all found + +
Could not find or more atoms in the bond pairs. +
Could not adjust g_ewald_6
The Newton-Raphson solver failed to converge to a good value for @@ -2539,10 +2956,6 @@ send an email to the developers. accuracy. This error should not occur for typical problems. Please send an email to the developers. -
Could not count initial bonds in fix bond/create - -
Could not find one of the atoms in a bond on this processor. -
Could not create 3d FFT plan
The FFT setup for the PPPM solver failed, typically due @@ -2558,6 +2971,11 @@ created where Px * Py * Pz = P = total number of processors.
The FFT setup in pppm failed. +
Could not create Python function arguments + +
This is an internal Python error, possibly because the number +of inputs to the function is too large. +
Could not create numa grid of processors
The specified constraints did not allow this style of grid to be @@ -2570,6 +2988,15 @@ multiple of the cores/node or the user specified processor count is >
The specified constraints did not allow this style of grid to be created. +
Could not evaluate Python function input variable + +
Self-explanatory. + +
Could not find Python function + +
The provided Python code was run successfully, but it not +define a callable function with the required name. +
Could not find atom_modify first group ID
Self-explanatory. @@ -2618,6 +3045,10 @@ created.
The compute ID for calculating temperature does not exist. +
Could not find compute stress/atom temperature ID + +
Self-explanatory. +
Could not find compute vacf fix ID
Self-explanatory. @@ -2630,6 +3061,10 @@ created.
Self-explanatory. +
Could not find custom per-atom property ID + +
Self-explanatory. +
Could not find delete_atoms group ID
Group ID used in the delete_atoms command does not exist. @@ -2670,6 +3105,14 @@ created.
Self-explanatory. +
Could not find dump modify custom atom floating point property ID + +
Self-explanatory. + +
Could not find dump modify custom atom integer property ID + +
Self-explanatory. +
Could not find dump modify fix ID
Self-explanatory. @@ -2682,6 +3125,15 @@ created.
Self-explanatory. +
Could not find fix adapt storage fix ID + +
This should not happen unless you explicitly deleted +a secondary fix that fix adapt created internally. + +
Could not find fix gcmc exclusion group ID + +
Self-explanatory. +
Could not find fix gcmc rotation group ID
Self-explanatory. @@ -2722,6 +3174,10 @@ created.
The compute ID for computing temperature does not exist. +
Could not find group clear group ID + +
Self-explanatory. +
Could not find group delete group ID
Self-explanatory. @@ -2796,6 +3252,25 @@ package
Self-explanatory. +
Could not initialize embedded Python + +
The main module in Python was not accessible. + +
Could not open Python file + +
The specified file of Python code cannot be opened. Check that the +path and name are correct. + +
Could not process Python file + +
The Python code in the specified file was not run sucessfully by +Python, probably due to errors in the Python code. + +
Could not process Python string + +
The Python code in the here string was not run sucessfully by Python, +probably due to errors in the Python code. +
Coulomb PPPMDisp order has been reduced below minorder
The default minimum order is 2. This can be reset by the @@ -2847,6 +3322,28 @@ read_restart, or create_box command.
A region ID used in the create_atoms command does not exist. +
Create_bonds command before simulation box is defined + +
Self-explanatory. + +
Create_bonds command requires no kspace_style be defined + +
This is so that atom pairs that are already bonded to not appear +in the neighbor list. + +
Create_bonds command requires special_bonds 1-2 weights be 0.0 + +
This is so that atom pairs that are already bonded to not appear in +the neighbor list. + +
Create_bonds max distance > neighbor cutoff + +
Can only create bonds for atom pairs that will be in neighbor list. + +
Create_bonds requires a pair style be defined + +
Self-explanatory. +
Create_box region ID does not exist
Self-explanatory. @@ -2856,6 +3353,24 @@ read_restart, or create_box command.
Not all regions represent bounded volumes. You cannot use such a region with the create_box command. +
Custom floating point vector for fix store/state does not exist + +
The command is accessing a vector added by the fix property/atom +command, that does not exist. + +
Custom integer vector for fix store/state does not exist + +
The command is accessing a vector added by the fix property/atom +command, that does not exist. + +
Custom per-atom property ID is not floating point + +
Self-explanatory. + +
Custom per-atom property ID is not integer + +
Self-explanatory. +
Cut-offs missing in pair_style lj/long/dipole/long
Self-explanatory. @@ -2886,9 +3401,9 @@ the bodies in a ring (or cycle).
The delete_atoms command cannot be used before a read_data, read_restart, or create_box command. -
Delete_atoms cutoff > neighbor cutoff +
Delete_atoms cutoff > max neighbor cutoff -
Cannot delete atoms further away than a processor knows about. +
Can only delete atoms in atom pairs that will be in neighbor list.
Delete_atoms requires a pair style be defined @@ -2904,6 +3419,10 @@ read_restart, or create_box command.
No atoms are yet defined so the delete_bonds command cannot be used. +
Delta_mu not allowed when not using semi-grand in fix atom/swap command + +
Self-explanatory. +
Deposition region extends outside simulation box
Self-explanatory. @@ -2914,6 +3433,14 @@ read_restart, or create_box command. processors. This is likely due to some atom coordinates being outside a non-periodic simulation box. +
Did not assign all restart atoms correctly + +
Atoms read in from the restart file were not assigned correctly to +processors. This is likely due to some atom coordinates being outside +a non-periodic simulation box. Normally this should not happen. You +may wish to use the "remap" option on the read_restart command to see +if this helps. +
Did not find all elements in MEAM library file
The requested elements were not found in the MEAM file. @@ -2933,6 +3460,14 @@ weighting list via the special keyword.
The press keyword must be specified. +
Did not set temp for fix rigid/nvt/small + +
Self-explanatory. + +
Did not set temp or press for fix rigid/npt/small + +
Self-explanatory. +
Did not set temperature for fix rigid/nvt
The temp keyword must be specified. @@ -2960,6 +3495,13 @@ missing on this processor. Typically this is because the pairwise cutoff is set too short or the dihedral has blown apart and an atom is too far away. +
Dihedral atoms missing on proc %d at step %ld + +
One or more of 4 atoms needed to compute a particular dihedral are +missing on this processor. Typically this is because the pairwise +cutoff is set too short or the dihedral has blown apart and an atom is +too far away. +
Dihedral charmm is incompatible with Pair style
Dihedral style charmm must be used with a pair style charmm @@ -3041,6 +3583,11 @@ read_restart, or create_box command.
Self-explanatory. +
Divide by 0 in influence function + +
This should not normally occur. It is likely a problem with your +model. +
Divide by 0 in influence function of pair peri/lps
This should not normally occur. It is likely a problem with your @@ -3279,11 +3826,6 @@ format string specifies.
The chosen atom style does not define the per-atom quantity being dumped. -
Dumping an atom quantity that isn't allocated - -
Only per-atom quantities that are defined for the atom style being -used are allowed. -
Duplicate fields in read_dump command
Self-explanatory. @@ -3318,15 +3860,8 @@ variable doc page for ideas on how to make this work.
Error in vdw spline: inner radius > outer radius -
Self-explanatory. - -
Expected floating point parameter in variable definition - -
The quantity being read is a non-numeric value. - -
Expected integer parameter in variable definition - -
The quantity being read is a floating point or non-numeric value. +
A pre-tabulated spline is invalid. Likely a problem with the +potential parameters.
Failed to allocate %ld bytes for array %s @@ -3355,7 +3890,11 @@ smaller simulation or on more processors.
Self-explanatory. -
Fix ID for compute atom/molecule does not exist +
Fix %s does not allow use of dynamic group + +
Dynamic groups have not yet been enabled for this fix. + +
Fix ID for compute chunk/atom does not exist
Self-explanatory. @@ -3379,6 +3918,10 @@ smaller simulation or on more processors.
Self-explanatory. +
Fix ID for fix ave/chunk does not exist + +
Self-explanatory. +
Fix ID for fix ave/correlate does not exist
Self-explanatory. @@ -3399,6 +3942,10 @@ smaller simulation or on more processors.
Self-explanatory +
Fix ID for fix vector does not exist + +
Self-explanatory. +
Fix ID for read_data does not exist
Self-explanatory. @@ -3411,11 +3958,6 @@ smaller simulation or on more processors.
Self-explanatory. -
Fix SRD no-slip requires atom attribute torque - -
This is because the SRD collisions will impart torque to the solute -particles. -
Fix SRD: bad bin assignment for SRD advection
Something has gone wrong in your SRD model; try using more @@ -3440,6 +3982,10 @@ to a larger value, and re-compile the code.
This should not happen unless your system has been setup incorrectly. +
Fix adapt interface to this pair style not supported + +
New coding for the pair style would need to be done. +
Fix adapt kspace style does not exist
Self-explanatory. @@ -3500,15 +4046,50 @@ to a larger value, and re-compile the code.
A fix used by fix ave/atom must generate per-atom values. -
Fix ave/atom missed timestep - -
You cannot reset the timestep to a value beyond where the fix -expects to next perform averaging. -
Fix ave/atom variable is not atom-style variable
A variable used by fix ave/atom must generate per-atom values. +
Fix ave/chunk compute does not calculate a per-atom array + +
Self-explanatory. + +
Fix ave/chunk compute does not calculate a per-atom vector + +
Self-explanatory. + +
Fix ave/chunk compute does not calculate per-atom values + +
Self-explanatory. + +
Fix ave/chunk compute vector is accessed out-of-range + +
Self-explanatory. + +
Fix ave/chunk does not use chunk/atom compute + +
The specified conpute is not for a compute chunk/atom command. + +
Fix ave/chunk fix does not calculate a per-atom array + +
Self-explanatory. + +
Fix ave/chunk fix does not calculate a per-atom vector + +
Self-explanatory. + +
Fix ave/chunk fix does not calculate per-atom values + +
Self-explanatory. + +
Fix ave/chunk fix vector is accessed out-of-range + +
Self-explanatory. + +
Fix ave/chunk variable is not atom-style variable + +
Self-explanatory. +
Fix ave/correlate compute does not calculate a scalar
Self-explanatory. @@ -3533,11 +4114,6 @@ expects to next perform averaging.
The index for the vector is out of bounds. -
Fix ave/correlate missed timestep - -
You cannot reset the timestep to a value beyond where the fix -expects to next perform averaging. -
Fix ave/correlate variable is not equal-style variable
Self-explanatory. @@ -3655,11 +4231,6 @@ expects to next perform averaging.
All inputs in a single fix ave/histo command must be of the same style. -
Fix ave/histo missed timestep - -
You cannot reset the timestep to a value beyond where the fix -expects to next perform averaging. -
Fix ave/spatial compute does not calculate a per-atom array
Self-explanatory. @@ -3696,11 +4267,6 @@ expects to next perform averaging.
Self-explanatory. -
Fix ave/spatial missed timestep - -
You cannot reset the timestep to a value beyond where the fix -expects to next perform averaging. -
Fix ave/spatial settings invalid with changing box size
If the box size changes, only the units reduced option can be @@ -3744,6 +4310,10 @@ all intensive/extensive when turned into an array by fix ave/time.
The index for the vector is out of bounds. +
Fix ave/time fix array cannot be variable length + +
Self-explanatory. +
Fix ave/time fix array is accessed out-of-range
An index for the array is out of bounds. @@ -3760,44 +4330,61 @@ all intensive/extensive when turned into an array by fix ave/time.
Self-explanatory. +
Fix ave/time fix vector cannot be variable length + +
Self-explanatory. +
Fix ave/time fix vector is accessed out-of-range
The index for the vector is out of bounds. -
Fix ave/time missed timestep - -
You cannot reset the timestep to a value beyond where the fix -expects to next perform averaging. -
Fix ave/time variable is not equal-style variable
Self-explanatory. -
Fix balance string is invalid +
Fix balance rcb cannot be used with comm_style brick + +
Comm_style tiled must be used instead. + +
Fix balance shift string is invalid
The string can only contain the characters "x", "y", or "z". -
Fix balance string is invalid for 2d simulation +
Fix bond/break needs ghost atoms from further away -
The string cannot contain the letter "z". +
This is because the fix needs to walk bonds to a certain distance to +acquire needed info, The comm_modify cutoff command can be used to +extend the communication range. -
Fix bond/break requires special_bonds = 0,1,1 +
Fix bond/create angle type is invalid -
This is a restriction of the current fix bond/break implementation. +
Self-explanatory.
Fix bond/create cutoff is longer than pairwise cutoff
This is not allowed because bond creation is done using the pairwise neighbor list. -
Fix bond/create requires special_bonds coul = 0,1,1 +
Fix bond/create dihedral type is invalid
Self-explanatory. -
Fix bond/create requires special_bonds lj = 0,1,1 +
Fix bond/create improper type is invalid
Self-explanatory. +
Fix bond/create induced too many angles/dihedrals/impropers per atom + +
See the read_data command for info on setting the "extra angle per +atom", etc header values to allow for additional angles, etc to be +formed. + +
Fix bond/create needs ghost atoms from further away + +
This is because the fix needs to walk bonds to a certain distance to +acquire needed info, The comm_modify cutoff command can be used to +extend the communication range. +
Fix bond/swap cannot use dihedral or improper styles
These styles cannot be defined when using this fix. @@ -3896,6 +4483,11 @@ such a region with the fix deposit command.
Fixes generate their values on specific timesteps. Fix ave/atom is requesting a value on a non-allowed timestep. +
Fix for fix ave/chunk not computed at compatible time + +
Fixes generate their values on specific timesteps. Fix ave/chunk is +requesting a value on a non-allowed timestep. +
Fix for fix ave/correlate not computed at compatible time
Fixes generate their values on specific timesteps. Fix ave/correlate @@ -3921,41 +4513,52 @@ is requesting a value on a non-allowed timestep.
Fixes generate their values on specific timesteps. Fix store/state is requesting a value on a non-allowed timestep. +
Fix for fix vector not computed at compatible time + +
Fixes generate their values on specific timesteps. Fix vector is +requesting a value on a non-allowed timestep. +
Fix freeze requires atom attribute torque
The atom style defined does not have this attribute. +
Fix gcmc and fix shake not using same molecule template ID + +
Self-explanatory. +
Fix gcmc cannot exchange individual atoms belonging to a molecule -
This is an error since you should not delete only one atom of a molecule. -The user has specified atomic (non-molecular) gas exchanges, but an atom -belonging to a molecule could be deleted. - -
Fix gcmc could not find any atoms in the user-supplied template molecule - -
When using the molecule option with fix gcmc, the user must supply a -template molecule in the usual LAMMPS data file with its molecule id -specified in the fix gcmc command as the "type" of the exchanged gas. +
This is an error since you should not delete only one atom of a +molecule. The user has specified atomic (non-molecular) gas +exchanges, but an atom belonging to a molecule could be deleted.
Fix gcmc does not (yet) work with atom_style template
Self-explanatory. -
Fix gcmc incompatible with given pair_style - -
Some pair_styles do not provide single-atom energies, which are needed -by fix gcmc. - -
Fix gcmc incorrect number of atoms per molecule - -
The number of atoms in each gas molecule was not computed correctly. -
Fix gcmc molecule command requires that atoms have molecule attributes -
Should not choose the GCMC molecule feature if no molecules are being -simulated. The general molecule flag is off, but GCMC's molecule flag +
Should not choose the gcmc molecule feature if no molecules are being +simulated. The general molecule flag is off, but gcmc's molecule flag is on. +
Fix gcmc molecule must have atom types + +
The defined molecule does not specify atom types. + +
Fix gcmc molecule must have coordinates + +
The defined molecule does not specify coordinates. + +
Fix gcmc molecule template ID must be same as atom_style template ID + +
When using atom_style template, you cannot insert molecules that are +not in that template. + +
Fix gcmc ran out of available atom IDs + +
See the setting for tagint in the src/lmptype.h file. +
Fix gcmc ran out of available molecule IDs
See the setting for tagint in the src/lmptype.h file. @@ -3973,6 +4576,10 @@ such a region with the fix gcmc command.
Self-explanatory. +
Fix gcmc shake fix does not exist + +
Self-explanatory. +
Fix gld c coefficients must be >= 0
Self-explanatory. @@ -4020,6 +4627,10 @@ heat to be invalid.
Fixes generate their values on specific timesteps. The variable is requesting the values on a non-allowed timestep. +
Fix langevin angmom is not yet implemented with kokkos + +
This option is not yet available. +
Fix langevin angmom requires atom style ellipsoid
Self-explanatory. @@ -4028,6 +4639,10 @@ requesting the values on a non-allowed timestep.
This fix option cannot be used with point paritlces. +
Fix langevin omega is not yet implemented with kokkos + +
This option is not yet available. +
Fix langevin omega requires atom style sphere
Self-explanatory. @@ -4193,6 +4808,10 @@ error occurs, it is likely a bug, so send an email to the
Self-explanatory. +
Fix pour insertion count per timestep is 0 + +
Self-explanatory. +
Fix pour molecule must have atom types
The defined molecule does not specify atom types. @@ -4259,6 +4878,10 @@ such a region with the fix pour command.
The name for an integer or floating-point vector must be unique. +
Fix qeq has negative upper Taper radius cutoff + +
Self-explanatory. +
Fix qeq/comb group has no atoms
Self-explanatory. @@ -4267,6 +4890,60 @@ such a region with the fix pour command.
An atom style with charge must be used to perform charge equilibration. +
Fix qeq/dynamic group has no atoms + +
Self-explanatory. + +
Fix qeq/dynamic requires atom attribute q + +
Self-explanatory. + +
Fix qeq/point group has no atoms + +
Self-explanatory. + +
Fix qeq/point has insufficient QEq matrix size + +
Occurs when number of neighbor atoms for an atom increased too much +during a run. Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and +recompile. + +
Fix qeq/point requires atom attribute q + +
Self-explanatory. + +
Fix qeq/shielded group has no atoms + +
Self-explanatory. + +
Fix qeq/shielded has insufficient QEq matrix size + +
Occurs when number of neighbor atoms for an atom increased too much +during a run. Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and +recompile. + +
Fix qeq/shielded requires atom attribute q + +
Self-explanatory. + +
Fix qeq/slater could not extract params from pair coul/streitz + +
This should not happen unless pair coul/streitz has been altered. + +
Fix qeq/slater group has no atoms + +
Self-explanatory. + +
Fix qeq/slater has insufficient QEq matrix size + +
Occurs when number of neighbor atoms for an atom increased too much +during a run. Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and +recompile. + +
Fix qeq/slater requires atom attribute q + +
Self-explanatory. +
Fix reax/bonds numbonds > nsbmax_most
The limit of the number of bonds expected by the ReaxFF force field @@ -4302,16 +4979,36 @@ was exceeded.
Fix rigid npt/nph does not yet allow triclinic box -
Self-explanatory. +
This is a current restriction in LAMMPS.
Fix rigid npt/nph period must be > 0.0
Self-explanatory. +
Fix rigid npt/small t_chain should not be less than 1 + +
Self-explanatory. + +
Fix rigid npt/small t_order must be 3 or 5 + +
Self-explanatory. +
Fix rigid nvt/npt/nph damping parameters must be > 0.0
Self-explanatory. +
Fix rigid nvt/small t_chain should not be less than 1 + +
Self-explanatory. + +
Fix rigid nvt/small t_iter should not be less than 1 + +
Self-explanatory. + +
Fix rigid nvt/small t_order must be 3 or 5 + +
Self-explanatory. +
Fix rigid xy torque cannot be on for 2d simulation
Self-explanatory. @@ -4328,6 +5025,10 @@ was exceeded.
Self-explanatory. +
Fix rigid/npt/small period must be > 0.0 + +
Self-explanatory. +
Fix rigid/nvt period must be > 0.0
Self-explanatory. @@ -4336,6 +5037,10 @@ was exceeded.
Self-explanatory. +
Fix rigid/nvt/small period must be > 0.0 + +
Self-explanatory. +
Fix rigid/small atom has non-zero image flag in a non-periodic dimension
Image flags for non-periodic dimensions should not be set. @@ -4352,6 +5057,18 @@ was exceeded.
The defined molecule does not specify coordinates. +
Fix rigid/small npt/nph period must be > 0.0 + +
Self-explanatory. + +
Fix rigid/small nvt/npt/nph damping parameters must be > 0.0 + +
Self-explanatory. + +
Fix rigid/small nvt/npt/nph dilate group ID does not exist + +
Self-explanatory. +
Fix rigid/small requires an atom map, see atom_modify
Self-explanatory. @@ -4378,10 +5095,19 @@ it turns off bonds that should contribute to the energy.
Self-explanatory. +
Fix srd can only currently be used with comm_style brick + +
This is a current restriction in LAMMPS. +
Fix srd lamda must be >= 0.6 of SRD grid size
This is a requirement for accuracy reasons. +
Fix srd no-slip requires atom attribute torque + +
This is because the SRD collisions will impart torque to the solute +particles. +
Fix srd requires SRD particles all have same mass
Self-explanatory. @@ -4444,10 +5170,30 @@ fix store/state.
Self-explanatory. +
Fix temp/csvr is not compatible with fix shake + +
These two commands cannot currently be used toghether. + +
Fix temp/csvr variable returned negative temperature + +
Self-explanatory. +
Fix temp/rescale variable returned negative temperature
Self-explanatory. +
Fix tfmc displacement length must be > 0 + +
Self-explanatory. + +
Fix tfmc is not compatible with fix shake + +
These two commands cannot currently be used together. + +
Fix tfmc temperature must be > 0 + +
Self-explanatory. +
Fix thermal/conductivity swap value must be positive
Self-explanatory. @@ -4490,10 +5236,10 @@ details.
Self-explanatory. -
Fix used in compute atom/molecule not computed at compatible time +
Fix used in compute chunk/atom not computed at compatible time -
The fix must produce per-atom quantities on timesteps that the compute -needs them. +
The chunk/atom compute cannot query the output of the fix on a timestep +it is needed.
Fix used in compute reduce not computed at compatible time @@ -4505,6 +5251,39 @@ requesting a value on a non-allowed timestep.
Fixes generate their values on specific timesteps. Compute slice is requesting a value on a non-allowed timestep. +
Fix vector cannot set output array intensive/extensive from these inputs + +
The inputs to the command have conflicting intensive/extensive attributes. +You need to use more than one fix vector command. + +
Fix vector compute does not calculate a scalar + +
Self-explanatory. + +
Fix vector compute does not calculate a vector + +
Self-explanatory. + +
Fix vector compute vector is accessed out-of-range + +
Self-explanatory. + +
Fix vector fix does not calculate a scalar + +
Self-explanatory. + +
Fix vector fix does not calculate a vector + +
Self-explanatory. + +
Fix vector fix vector is accessed out-of-range + +
Self-explanatory. + +
Fix vector variable is not equal-style variable + +
Self-explanatory. +
Fix viscosity swap value must be positive
Self-explanatory. @@ -4584,6 +5363,10 @@ the host. See the package command.
See the package gpu command. +
Ghost velocity forward comm not yet implemented with Kokkos + +
This is a current restriction. +
Gmask function in equal-style variable formula
Gmask is per-atom operation. @@ -4612,11 +5395,27 @@ the host. See the package command.
Self-explanatory. +
Group all cannot be made dynamic + +
This operation is not allowed. +
Group command before simulation box is defined
The group command cannot be used before a read_data, read_restart, or create_box command. +
Group dynamic cannot reference itself + +
Self-explanatory. + +
Group dynamic parent group cannot be dynamic + +
Self-explanatory. + +
Group dynamic parent group does not exist + +
Self-explanatory. +
Group region ID does not exist
A region ID used in the group command does not exist. @@ -4652,11 +5451,32 @@ invalid.
One or more of the coefficients defined in the potential file is invalid. +
Illegal compute voronoi/atom command (occupation and (surface or edges)) + +
Self-explanatory. + +
Illegal coul/streitz parameter + +
One or more of the coefficients defined in the potential file is +invalid. + +
Illegal dump_modify sfactor value (must be > 0.0) + +
Self-explanatory. + +
Illegal dump_modify tfactor value (must be > 0.0) + +
Self-explanatory. +
Illegal fix gcmc gas mass <= 0
The computed mass of the designated gas molecule or atom type was less than or equal to zero. +
Illegal fix tfmc random seed + +
Seeds can only be nonzero positive integers. +
Illegal fix wall/piston velocity
The piston velocity must be positive. @@ -4714,6 +5534,13 @@ missing on this processor. Typically this is because the pairwise cutoff is set too short or the improper has blown apart and an atom is too far away. +
Improper atoms missing on proc %d at step %ld + +
One or more of 4 atoms needed to compute a particular improper are +missing on this processor. Typically this is because the pairwise +cutoff is set too short or the improper has blown apart and an atom is +too far away. +
Improper coeff for hybrid has invalid style
Improper style hybrid uses another improper style as one of its @@ -4765,6 +5592,10 @@ definitions.
The data file header lists improper but no improper types. +
Incomplete use of variables in create_atoms command + +
The var and set options must be used together. +
Inconsistent iparam/jparam values in fix bond/create command
If itype and jtype are the same, then their maxbond and newtype @@ -4780,6 +5611,11 @@ center point which is the atom coordinate.
The centroid of the triangle as defined by the corner points is not the atom coordinate. +
Inconsistent use of finite-size particles by molecule template molecules + +
Not all of the molecules define a radius for their constituent +particles. +
Incorrect # of floating-point values in Bodies section of data file
See doc page for body style. @@ -4793,6 +5629,10 @@ the atom coordinate.
A section of the data file being read by fix property/atom does not have the correct number of values per line. +
Incorrect SNAP parameter file + +
The file cannot be parsed correctly, check its internal syntax. +
Incorrect args for angle coefficients
Self-explanatory. Check the input script or data file. @@ -4871,6 +5711,14 @@ bonus data must be formatted for certain atom styles.
Incorrect number of words per line in the potential file. +
Incorrect format in SNAP coefficient file + +
Incorrect number of words per line in the coefficient file. + +
Incorrect format in SNAP parameter file + +
Incorrect number of words per line in the parameter file. +
Incorrect format in Stillinger-Weber potential file
Incorrect number of words per line in the potential file. @@ -4883,6 +5731,10 @@ bonus data must be formatted for certain atom styles.
Incorrect number of words per line in the potential file. +
Incorrect format in coul/streitz potential file + +
Incorrect number of words per line in the potential file. +
Incorrect format in nb3b/harmonic potential file
Incorrect number of words per line in the potential file. @@ -4977,6 +5829,10 @@ package
Self-explanatory. +
Invalid Kokkos command-line args + +
Self-explanatory. See Section 2.7 of the manual for details. +
Invalid LAMMPS restart file
The file does not appear to be a LAMMPS restart file since @@ -4987,10 +5843,6 @@ it doesn't contain the correct magic string at the beginning.
There is a mis-match between LAMMPS atom types and the elements listed in the ReaxFF force field file. -
Invalid angle style - -
The choice of angle style is unknown. -
Invalid angle table length
Length must be 2 or greater. @@ -5012,6 +5864,11 @@ types.
"NULL" is only supported in pair_coeff calls when using pair hybrid +
Invalid argument to factorial %d + +
N must be >= 0 and <= 167, otherwise the factorial result is too +large. +
Invalid atom ID in %s section of data file
An atom in a section of the data file being read by fix property/atom @@ -5092,10 +5949,6 @@ atoms.
Masses must be > 0.0. -
Invalid atom style - -
The choice of atom style is unknown. -
Invalid atom type in Atoms section of data file
Atom types must range from 1 to specified # of types. @@ -5112,6 +5965,10 @@ specified in the create_atoms command, as an offset. The final value for each atom must be between 1 to N, where N is the number of atom types. +
Invalid atom type in fix atom/swap command + +
The atom type specified in the atom/swap command does not exist. +
Invalid atom type in fix bond/create command
Self-explanatory. @@ -5129,7 +5986,11 @@ types.
Invalid atom type in fix gcmc command -
The atom type specified in the GCMC command does not exist. +
The atom type specified in the gcmc command does not exist. + +
Invalid atom type in fix gcmc mol command + +
Self-explanatory.
Invalid atom type in fix pour command @@ -5194,18 +6055,18 @@ is the number of atom types. atoms in the lattice. The type index must be between 1 to N where N is the number of atom types. +
Invalid bin bounds in compute chunk/atom + +
The lo/hi values are inconsistent. + +
Invalid bin bounds in fix ave/spatial + +
The lo/hi values are inconsistent. +
Invalid body nparticle command
Arguments in atom-style command are not correct. -
Invalid body style - -
The choice of body style is unknown. - -
Invalid bond style - -
The choice of bond style is unknown. -
Invalid bond table length
Length must be 2 or greater. @@ -5219,6 +6080,10 @@ types.
Self-explanatory. +
Invalid bond type in create_bonds command + +
Self-explanatory. +
Invalid bond type in fix bond/break command
Self-explanatory. @@ -5254,16 +6119,16 @@ the command you are using to launch LAMMPS.
The compute is not recognized. -
Invalid compute style +
Invalid create_atoms rotation vector for 2d model -
Self-explanatory. +
The rotation vector can only have a z component.
Invalid custom OpenCL parameter string.
There are not enough or too many parameters in the custom string for package GPU. -
Invalid cutoff in communicate command +
Invalid cutoff in comm_modify command
Specified cutoff must be >= 0.0. @@ -5371,10 +6236,6 @@ GPU.
Self-explanatory. -
Invalid dihedral style - -
The choice of dihedral style is unknown. -
Invalid dihedral type in Dihedrals section of data file
Dihedral type must be positive integer and within range of specified @@ -5428,14 +6289,6 @@ be for a single processor.
The file produced by dump movie cannot be binary or compressed and must be a single file for a single processor. -
Invalid dump reader style - -
Self-explanatory. - -
Invalid dump style - -
The choice of dump style is unknown. -
Invalid dump xtc filename
Filenames used with the dump xtc style cannot be binary or compressed @@ -5496,6 +6349,10 @@ specified.
Settings for coupled dimensions must be the same. +
Invalid fix qeq parameter file + +
Element index > number of atom types. +
Invalid fix rigid npt/nph command for a 2d simulation
Cannot control z dimension in a 2d model. @@ -5505,13 +6362,14 @@ specified.
If multiple dimensions are coupled, those dimensions must be specified. -
Invalid fix rigid npt/nph pressure settings +
Invalid fix rigid/small npt/nph command for a 2d simulation -
Settings for coupled dimensions must be the same. +
Cannot control z dimension in a 2d model. -
Invalid fix style +
Invalid fix rigid/small npt/nph command pressure settings -
The choice of fix style is unknown. +
If multiple dimensions are coupled, those dimensions must be +specified.
Invalid flag in force field section of restart file @@ -5546,7 +6404,7 @@ appear.
Group function is not recognized. -
Invalid group in communicate command +
Invalid group in comm_modify command
Self-explanatory. @@ -5558,10 +6416,6 @@ appear.
Syntax of immediate value is incorrect. -
Invalid improper style - -
The choice of improper style is unknown. -
Invalid improper type in Impropers section of data file
Improper type must be positive integer and within range of specified @@ -5611,11 +6465,11 @@ improper types.
Self-explanatory. -
Invalid keyword in compute property/local command +
Invalid keyword in compute property/chunk command
Self-explanatory. -
Invalid keyword in compute property/molecule command +
Invalid keyword in compute property/local command
Self-explanatory. @@ -5627,14 +6481,6 @@ improper types.
Keyword used in list of table parameters is not recognized. -
Invalid keyword in thermo_style custom command - -
One or more specified keywords are not recognized. - -
Invalid kspace style - -
The choice of kspace style is unknown. -
Invalid length in set command
Self-explanatory. @@ -5671,10 +6517,6 @@ obey certain rules. E.g. bonds cannot be compute less frequently than angles, pairwise forces cannot be computed less frequently than kspace, etc. -
Invalid pair style - -
The choice of pair style is unknown. -
Invalid pair table cutoff
Cutoffs in pair_coeff command are not valid with read-in pair table. @@ -5683,11 +6525,25 @@ kspace, etc.
Length of read-in pair table is invalid +
Invalid param file for fix qeq/shielded + +
Invalid value of gamma. + +
Invalid param file for fix qeq/slater + +
Zeta value is 0.0. +
Invalid partitions in processors part command
Valid partitions are numbered 1 to N and the sender and receiver cannot be the same partition. +
Invalid python command + +
Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. +
Invalid radius in Atoms section of data file
Radius must be >= 0.0. @@ -5700,10 +6556,6 @@ cannot be the same partition.
Random number seed must be > 0. -
Invalid region style - -
The choice of region style is unknown. -
Invalid replace values in compute reduce
Self-explanatory. @@ -5816,6 +6668,36 @@ molecules in the template.
For 3-body potentials on the GPU, the threads_per_atom setting cannot be greater than 4 for NVIDIA GPUs. +
Invalid timestep reset for fix ave/atom + +
Resetting the timestep has invalidated the sequence of timesteps this +fix needs to process. + +
Invalid timestep reset for fix ave/chunk + +
Resetting the timestep has invalidated the sequence of timesteps this +fix needs to process. + +
Invalid timestep reset for fix ave/correlate + +
Resetting the timestep has invalidated the sequence of timesteps this +fix needs to process. + +
Invalid timestep reset for fix ave/histo + +
Resetting the timestep has invalidated the sequence of timesteps this +fix needs to process. + +
Invalid timestep reset for fix ave/spatial + +
Resetting the timestep has invalidated the sequence of timesteps this +fix needs to process. + +
Invalid timestep reset for fix ave/time + +
Resetting the timestep has invalidated the sequence of timesteps this +fix needs to process. +
Invalid tmax in tad command
The value must be greater than 0.0. @@ -5904,6 +6786,14 @@ compute per-atom quantities with an undefined pair style. in the KIM implementation of the interatomic potential where it is requesting neighbors incorrectly. +
KOKKOS package does not yet support comm_style tiled + +
Self-explanatory. + +
KOKKOS package requires a kokkos enabled atom_style + +
Self-explanatory. +
KSpace accuracy must be > 0
The kspace accuracy designated in the input must be greater than zero. @@ -5932,8 +6822,8 @@ simulation boxes.
KSpace style is incompatible with Pair style -
Setting a kspace style requires that a pair style with a long-range -Coulombic or dispersion component be used. +
Setting a kspace style requires that a pair style with matching +long-range Coulombic or dispersion components be used.
Keyword %s in MEAM parameter file not recognized @@ -5955,15 +6845,15 @@ Coulombic or dispersion component be used.
The atom style defined does not have these attributes. -
Kspace style with selected options requires atom attribute q - -
The atom style defined does not have these attributes. -Change the atom style or switch of the coulomb solver. -
Kspace_modify eigtol must be smaller than one
Self-explanatory. +
LAMMPS is not built with Python embedded + +
This is done by including the PYTHON package before LAMMPS is built. +This is required to use python-style variables. +
LAMMPS unit_style lj not supported by KIM models
Self-explanatory. Check the input script or data file. @@ -6033,6 +6923,10 @@ reneighboring.
The size of the MPI datatype does not match the size of a tagint. +
MSM can only currently be used with comm_style brick + +
This is a current restriction in LAMMPS. +
MSM grid is too large
The global MSM grid is larger than OFFSET in one or more dimensions. @@ -6092,29 +6986,10 @@ formula.
Self-explanatory. -
Molecule count changed in compute atom/molecule +
Molecule IDs too large for compute chunk/atom -
Number of molecules must remain constant over time. - -
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 inertia/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. +
The IDs must not be larger than can be stored in a 32-bit integer +since chunk IDs are 32-bit integers.
Molecule file has angles but no nangles setting @@ -6124,6 +6999,10 @@ formula.
Self-explanatory. +
Molecule file has bonds but no special flags + +
Self-explanatory. +
Molecule file has dihedrals but no ndihedrals setting
Self-explanatory. @@ -6176,6 +7055,10 @@ formula.
Self-explanatory. +
Molecule template ID for fix gcmc does not exist + +
Self-explanatory. +
Molecule template ID for fix pour does not exist
Self-explanatory. @@ -6336,6 +7219,11 @@ section.
Cannot use just the inner or outer option with respa without using the other. +
Must set number of threads via package omp command + +
Because you are using the USER-OMP package, set the number of threads +via its settings, not by the pair_style snap nthreads setting. +
Must shrink-wrap piston boundary
The boundary style of the face where the piston is applied must be of @@ -6349,6 +7237,31 @@ type s (shrink-wrapped).
Self-explanatory. +
Must specify at least 2 types in fix atom/swap command + +
Self-explanatory. + +
Must use 'kspace_modify pressure/scalar no' for rRESPA with kspace_style MSM + +
The kspace scalar pressure option cannot (yet) be used with rRESPA. + +
Must use 'kspace_modify pressure/scalar no' for tensor components with kspace_style msm + +
Otherwise MSM will compute only a scalar pressure. See the kspace_modify +command for details on this setting. + +
Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM + +
The kspace scalar pressure option cannot be used to obtain per-atom virial. + +
Must use 'kspace_modify pressure/scalar no' with GPU MSM Pair styles + +
The kspace scalar pressure option is not (yet) compatible with GPU MSM Pair styles. + +
Must use 'kspace_modify pressure/scalar no' with kspace_style msm/cg + +
The kspace scalar pressure option is not compatible with kspace_style msm/cg. +
Must use -in switch with multiple partitions
A multi-partition simulation cannot read the input script from stdin. @@ -6380,6 +7293,10 @@ by a fix shake command.
TIP4P potentials assume angles in water are constrained by a fix shake command. +
Must use atom map style array with Kokkos + +
See the atom_modify map command. +
Must use atom style with molecule IDs with fix bond/swap
Self-explanatory. @@ -6414,6 +7331,10 @@ variable E-field.
The ramp keyword can only be used for piston applied to face zlo. +
Need ntypes-1 delta_mu values in fix atom/swap command + +
Self-explanatory. +
Needed bonus data not in data file
Some atom styles require bonus data. See the read_data doc page for @@ -6468,6 +7389,11 @@ You may also want to boost the page size.
See the setting for tagint in the src/lmptype.h file. +
New bond exceeded bonds per atom in create_bonds + +
See the read_data command for info on setting the "extra bond per +atom" header value to allow for additional bonds to be formed. +
New bond exceeded bonds per atom in fix bond/create
See the read_data command for info on setting the "extra bond per @@ -6566,6 +7492,10 @@ output to dump file.
Self-explanatory. +
No input values for fix ave/spatial + +
Self-explanatory. +
No lines allowed with this atom style
Self-explanatory. Check data file. @@ -6589,6 +7519,10 @@ because this info if inferred from the molecule templates.
Self-explanatory. +
No pair coul/streitz for fix qeq/slater + +
These commands must be used together. +
No pair hbond/dreiding coefficients set
Self-explanatory. @@ -6622,6 +7556,10 @@ because this info if inferred from the molecule templates.
Swap frequency in temper command must evenly divide the total # of timesteps. +
Non-numeric box dimensions - simulation unstable + +
The box size has apparently blown up. +
Not all atom IDs are 0
Either all atoms IDs must be zero or none of them. @@ -6630,6 +7568,10 @@ timesteps.
Self-explanatory. +
Number of core atoms != number of shell atoms + +
There must be a one-to-one pairing of core and shell atoms. +
Numeric index is out of bounds
A command with an argument that specifies an integer or range of @@ -6646,6 +7588,10 @@ contain the same atom.
Any rigid body defined by the fix rigid command must contain 2 or more atoms. +
Only 2 types allowed when not using semi-grand in fix atom/swap command + +
Self-explanatory. +
Only one cut-off allowed when requesting all long
Self-explanatory. @@ -6706,6 +7652,11 @@ outside a processor's sub-domain or even the entire simulation box. This indicates bad physics, e.g. due to highly overlapping atoms, too large a timestep, etc. +
Overflow of allocated fix vector storage + +
This should not normally happen if the fix correctly calculated +how long the vector will grow to. Contact the developers. +
Overlapping large/large in pair colloid
This potential is infinite when there is an overlap. @@ -6719,6 +7670,10 @@ large a timestep, etc.
NPT/NPH fix must be defined in input script after all poems fixes, else the fix contribution to the pressure virial is incorrect. +
PPPM can only currently be used with comm_style brick + +
This is a current restriction in LAMMPS. +
PPPM grid is too large
The global PPPM grid is larger than OFFSET in one or more dimensions. @@ -6738,11 +7693,6 @@ kspace_modify minorder command.
This is a limitation of the PPPM implementation in LAMMPS. -
PPPM order has been reduced to 0 - -
The auto-adjust of the order failed. You will need to -set the grid size and order directly via kspace_modify. -
PPPMDisp Coulomb grid is too large
The global PPPM grid is larger than OFFSET in one or more dimensions. @@ -6755,6 +7705,10 @@ requested accuracy. OFFSET is currently set to 4096. You likely need to decrease the requested accuracy. +
PPPMDisp can only currently be used with comm_style brick + +
This is a current restriction in LAMMPS. +
PPPMDisp coulomb order cannot be greater than %d
This is a limitation of the PPPM implementation in LAMMPS. @@ -6781,11 +7735,32 @@ read_restart, or create_box command.
The package command cannot be used afer a read_data, read_restart, or create_box command. -
Package cuda command without USER-CUDA installed +
Package cuda command without USER-CUDA package enabled
The USER-CUDA package must be installed via "make yes-user-cuda" +before LAMMPS is built, and the "-c on" must be used to enable the +package. + +
Package gpu command without GPU package installed + +
The GPU package must be installed via "make yes-gpu" before LAMMPS is +built. + +
Package intel command without USER-INTEL package installed + +
The USER-INTEL package must be installed via "make yes-user-intel" before LAMMPS is built. +
Package kokkos command without KOKKOS package enabled + +
The KOKKOS package must be installed via "make yes-kokkos" before +LAMMPS is built, and the "-k on" must be used to enable the package. + +
Package omp command without USER-OMP package installed + +
The USER-OMP package must be installed via "make yes-user-omp" before +LAMMPS is built. +
Pair body requires atom style body
Self-explanatory. @@ -7034,11 +8009,11 @@ potential.
Pair style COMB3 requires atom IDs -
This is a requirement to use this potential. +
This is a requirement to use the COMB3 potential.
Pair style COMB3 requires atom attribute q -
The atom style defined does not have this attribute. +
Self-explanatory.
Pair style COMB3 requires newton pair on @@ -7059,6 +8034,11 @@ potential.
See the newton command. This is a restriction to use the MEAM potential. +
Pair style SNAP requires newton pair on + +
See the newton command. This is a restriction to use the SNAP +potential. +
Pair style Stillinger-Weber requires atom IDs
This is a requirement to use the SW potential. @@ -7114,6 +8094,14 @@ doc page for more details.
The atom style defined does not have these attributes. +
Pair style coul/cut/gpu requires atom attribute q + +
The atom style defined does not have this attribute. + +
Pair style coul/debye/gpu requires atom attribute q + +
The atom style defined does not have this attribute. +
Pair style coul/dsf requires atom attribute q
The atom style defined does not have this attribute. @@ -7126,6 +8114,10 @@ doc page for more details.
The atom style defined does not have these attributes. +
Pair style coul/streitz requires atom attribute q + +
Self-explanatory. +
Pair style does not have extra field requested by compute pair/local
The pair style does not support the pN value requested by the compute @@ -7195,10 +8187,9 @@ cannot be tracked by the granular pair potential.
Self-explanatory. -
Pair style is incompatible with KSpace style +
Pair style is incompatible with TIP4P KSpace style -
If a pair style with a long-range Coulombic component is selected, -then a kspace style must also be used. +
The pair style does not have the requires TIP4P settings.
Pair style lj/charmm/coul/charmm requires atom attribute q @@ -7252,10 +8243,6 @@ then a kspace style must also be used.
The atom style defined does not have this attribute. -
Pair style lj/cut/coul/msm requires atom attribute q - -
The atom style defined does not have this attribute. -
Pair style lj/cut/tip4p/cut requires atom IDs
This is a requirement to use this potential. @@ -7329,6 +8316,10 @@ molecule adds forces to atoms owned by other processors.
This is a requirement to use the ReaxFF potential. +
Pair style reax requires atom attribute q + +
The atom style defined does not have this attribute. +
Pair style reax requires newton pair on
This is a requirement to use the ReaxFF potential. @@ -7337,7 +8328,7 @@ molecule adds forces to atoms owned by other processors.
No kspace style is defined. -
Pair style requres a KSpace style +
Pair style requires use of kspace_style ewald/disp
Self-explanatory. @@ -7471,13 +8462,11 @@ processor must fit in 32-bit integer.
Potential file has duplicate entry -
The potential file for a SW or Tersoff potential has more than -one entry for the same 3 ordered elements. +
The potential file has more than one entry for the same element.
Potential file is missing an entry -
The potential file for a SW or Tersoff potential does not have a -needed entry. +
The potential file does not have a needed entry.
Power by 0 in variable formula @@ -7534,6 +8523,10 @@ exist.
Self-explanatory. +
Pressure control must be used with fix nph/small + +
Self-explanatory. +
Pressure control must be used with fix nph/sphere
Self-explanatory. @@ -7559,7 +8552,7 @@ provided.
Self-explanatory. -
Processor partitions are inconsistent +
Processor partitions do not match number of allocated processors
The total number of processors in all partitions must match the number of processors LAMMPS is running on. @@ -7592,19 +8585,77 @@ cart for the map option.
Self-explanatory. +
Python function evaluation failed + +
The Python function did not run succesfully and/or did not return a +value (if it is supposed to return a value). This is probably due to +some error condition in the function. + +
Python function is not callable + +
The provided Python code was run successfully, but it not +define a callable function with the required name. + +
Python invoke of undefined function + +
Cannot invoke a function that has not been previously defined. + +
Python variable does not match Python function + +
This matching is defined by the python-style variable and the python +command. + +
Python variable has no function + +
No python command was used to define the function associated with the +python-style variable. + +
QEQ with 'newton pair off' not supported + +
See the newton command. This is a restriction to use the QEQ fixes. +
R0 < 0 for fix spring command
Equilibrium spring length is invalid. +
RATTLE coordinate constraints are not satisfied up to desired tolerance + +
Self-explanatory. + +
RATTLE determinant = 0.0 + +
The determinant of the matrix being solved for a single cluster +specified by the fix rattle command is numerically invalid. + +
RATTLE failed + +
Certain constraints were not satisfied. + +
RATTLE velocity constraints are not satisfied up to desired tolerance + +
Self-explanatory. +
Read dump of atom property that isn't allocated
Self-explanatory. +
Read rerun dump file timestep > specified stop + +
Self-explanatory. +
Read restart MPI-IO input not allowed with % in filename
This is because a % signifies one file per processor and MPI-IO creates one large file for all processors. +
Read_data shrink wrap did not assign all atoms correctly + +
This is typically because the box-size specified in the data file is +large compared to the actual extent of atoms in a shrink-wrapped +dimension. When LAMMPS shrink-wraps the box atoms will be lost if the +processor they are re-assigned to is too far away. Choose a box +size closer to the actual extent of the atoms. +
Read_dump command before simulation box is defined
The read_dump command cannot be used before a read_data, read_restart, @@ -7641,6 +8692,10 @@ library and re-build LAMMPS.
Cannot specify a partition to be a receiver twice. +
Region ID for compute chunk/atom does not exist + +
Self-explanatory. +
Region ID for compute reduce/region does not exist
Self-explanatory. @@ -7657,6 +8712,10 @@ library and re-build LAMMPS.
Self-explanatory. +
Region ID for fix atom/swap does not exist + +
Self-explanatory. +
Region ID for fix ave/spatial does not exist
Self-explanatory. @@ -7693,6 +8752,10 @@ library and re-build LAMMPS.
Self-explanatory. +
Region ID for group dynamic does not exist + +
Self-explanatory. +
Region ID in variable formula does not exist
Self-explanatory. @@ -7701,6 +8764,10 @@ library and re-build LAMMPS.
Self-explanatory. +
Region for fix oneway does not exist + +
Self-explanatory. +
Region intersect region ID does not exist
Self-explanatory. @@ -7740,6 +8807,11 @@ outside a non-periodic simulation box.
See the setting for bigint in the src/lmptype.h file. +
Required border comm not yet implemented with Kokkos + +
There are various limitations in the communication options supported +by Kokkos. +
Rerun command before simulation box is defined
The rerun command cannot be used before a read_data, read_restart, or @@ -7749,7 +8821,7 @@ create_box command.
Self-explanatory. -
Resetting timestep is not allowed with fix move +
Resetting timestep size is not allowed with fix move
This is because fix move is moving atoms based on elapsed time. @@ -7899,6 +8971,11 @@ keyword if you want this message to be an error vs warning.
See the inside keyword if you want this message to be an error vs warning. +
SRD particle %d started inside wall %d on step %ld bounce %d + +
See the inside keyword if you want this message to be an error vs +warning. +
Same dimension twice in fix ave/spatial
Self-explanatory. @@ -7993,6 +9070,12 @@ the developers if this occurs.
Smallint stored in restart file is not consistent with LAMMPS version you are running. +
Special list size exceeded in fix bond/create + +
See the read_data command for info on setting the "extra special per +atom" header value to allow for additional special values to be +stored. +
Specified processors != physical processors
The 3d grid of processors defined by the processors command does not @@ -8064,6 +9147,14 @@ fix group.
Format of tagint stored in restart file is not consistent with LAMMPS version you are running. See the settings in src/lmptype.h +
Target pressure for fix rigid/nph cannot be < 0.0 + +
Self-explanatory. + +
Target pressure for fix rigid/npt/small cannot be < 0.0 + +
Self-explanatory. +
Target temperature for fix nvt/npt/nph cannot be 0.0
Self-explanatory. @@ -8072,10 +9163,18 @@ version you are running. See the settings in src/lmptype.h
Self-explanatory. +
Target temperature for fix rigid/npt/small cannot be 0.0 + +
Self-explanatory. +
Target temperature for fix rigid/nvt cannot be 0.0
Self-explanatory. +
Target temperature for fix rigid/nvt/small cannot be 0.0 + +
Self-explanatory. +
Temper command before simulation box is defined
The temper command cannot be used before a read_data, read_restart, or @@ -8105,6 +9204,10 @@ create_box command.
Self-explanatory. +
Temperature ID for fix temp/csvr does not exist + +
Self-explanatory. +
Temperature ID for fix temp/rescale does not exist
Self-explanatory. @@ -8153,6 +9256,10 @@ create_box command.
Self-explanatory. +
Temperature control must not be used with fix nph/small + +
Self-explanatory. +
Temperature for fix nvt/sllod does not have a bias
The specified compute must compute temperature with a bias. @@ -8265,6 +9372,10 @@ is not computing this quantity.
Cannot use thermo_modify to set this parameter since the thermo_style is not computing this quantity. +
Thermo_modify every variable returned a bad timestep + +
The returned timestep is less than or equal to the current timestep. +
Thermo_modify int format does not contain d character
Self-explanatory. @@ -8317,10 +9428,19 @@ not defined by the atom style used in this simulation.
Table size specified via pair_modify command does not work with your machine's floating point representation. +
Too many -pk arguments in command line + +
The string formed by concatenating the arguments is too long. Use a +package command in the input script instead. +
Too many MSM grid levels
The max number of MSM grid levels is hardwired to 10. +
Too many args in variable function + +
More args are used than any variable function allows. +
Too many atom pairs for pair bop
The number of atomic pairs exceeds the expected number. Check your @@ -8387,10 +9507,6 @@ machine's floating point representation.
The fix shake command cannot list more masses than there are atom types. -
Too many molecules for compute - -
The limit is 2^31 = ~2 billion molecules. -
Too many molecules for fix poems
The limit is 2^31 = ~2 billion molecules. @@ -8448,6 +9564,16 @@ the box tilt command.
Self-explanatory. +
Trying to build an occasional neighbor list before initialization completed + +
This is not allowed. Source code caller needs to be modified. + +
Two fix ave commands using same compute chunk/atom command in incompatible ways + +
They are both attempting to "lock" the chunk/atom command so that the +chunk assignments persist for some number of timesteps, but are doing +it in different ways. +
Two groups cannot be the same in fix spring couple
Self-explanatory. @@ -8460,6 +9586,10 @@ the box tilt command.
CUDA mode is enabled, so the run style must include a cuda suffix. +
USER-CUDA package does not yet support comm_style tiled + +
Self-explanatory. +
USER-CUDA package requires a cuda enabled atom_style
Self-explanatory. @@ -8477,6 +9607,26 @@ quote.
Self-explanatory. +
Unexpected end of AngleCoeffs section + +
Read a blank line. + +
Unexpected end of BondCoeffs section + +
Read a blank line. + +
Unexpected end of DihedralCoeffs section + +
Read a blank line. + +
Unexpected end of ImproperCoeffs section + +
Read a blank line. + +
Unexpected end of PairCoeffs section + +
Read a blank line. +
Unexpected end of custom file
Self-explanatory. @@ -8516,18 +9666,78 @@ create_box command.
A universe or uloop style variable must specify a number of values >= to the number of processor partitions. +
Unknown angle style + +
The choice of angle style is unknown. + +
Unknown atom style + +
The choice of atom style is unknown. + +
Unknown body style + +
The choice of body style is unknown. + +
Unknown bond style + +
The choice of bond style is unknown. +
Unknown command: %s
The command is not known to LAMMPS. Check the input script. +
Unknown compute style + +
The choice of compute style is unknown. + +
Unknown dihedral style + +
The choice of dihedral style is unknown. + +
Unknown dump reader style + +
The choice of dump reader style via the format keyword is unknown. + +
Unknown dump style + +
The choice of dump style is unknown. +
Unknown error in GPU library
Self-explanatory. +
Unknown fix style + +
The choice of fix style is unknown. +
Unknown identifier in data file: %s
A section of the data file cannot be read by LAMMPS. +
Unknown improper style + +
The choice of improper style is unknown. + +
Unknown keyword in thermo_style custom command + +
One or more specified keywords are not recognized. + +
Unknown kspace style + +
The choice of kspace style is unknown. + +
Unknown pair style + +
The choice of pair style is unknown. + +
Unknown pair_modify hybrid sub-style + +
The choice of sub-style is unknown. + +
Unknown region style + +
The choice of region style is unknown. +
Unknown section in molecule file
Self-explanatory. @@ -8600,10 +9810,34 @@ deform needs to be used.
If fix deform is used, the remap v option is required. +
Using suffix cuda without USER-CUDA package enabled + +
Self-explanatory. + +
Using suffix gpu without GPU package installed + +
Self-explanatory. + +
Using suffix intel without USER-INTEL package installed + +
Self-explanatory. + +
Using suffix kk without KOKKOS package enabled + +
Self-explanatory. + +
Using suffix omp without USER-OMP package installed + +
Self-explanatory. +
Variable ID in variable formula does not exist
Self-explanatory. +
Variable atom ID is too large + +
Specified ID is larger than the maximum allowed atom ID. +
Variable evaluation before simulation box is defined
Cannot evaluate a compute or fix or atom-based value in a variable @@ -8621,6 +9855,10 @@ before the simulation has been setup.
Self-explanatory. +
Variable for create_atoms is invalid style + +
The variables must be equal-style variables. +
Variable for dump every is invalid style
Only equal-style variables can be used. @@ -8697,6 +9935,10 @@ before the simulation has been setup.
Only equal-style variables can be used. +
Variable for fix temp/csvr is invalid style + +
Only equal-style variables can be used. +
Variable for fix temp/rescale is invalid style
Only equal-style variables can be used. @@ -8713,6 +9955,10 @@ before the simulation has been setup.
Only equal-style variables can be used. +
Variable for group dynamic is invalid style + +
The variable must be an atom-style variable. +
Variable for group is invalid style
Only atom-style variables can be used. @@ -8751,8 +9997,7 @@ before the simulation has been setup.
Variable for voronoi radius is not atom style -
The variable used for this command must be an atom-style variable. -See the variable command for details. +
Self-explanatory.
Variable formula compute array is accessed out-of-range @@ -8776,7 +10021,11 @@ See the variable command for details. variable "b" is also used by varaible "a". Circular dependencies with longer chains of dependence are also not allowed. -
Variable name for compute atom/molecule does not exist +
Variable name between brackets must be alphanumeric or underscore characters + +
Self-explanatory. + +
Variable name for compute chunk/atom does not exist
Self-explanatory. @@ -8788,6 +10037,10 @@ longer chains of dependence are also not allowed.
Self-explanatory. +
Variable name for create_atoms does not exist + +
Self-explanatory. +
Variable name for dump every does not exist
Self-explanatory. @@ -8824,6 +10077,10 @@ longer chains of dependence are also not allowed.
Self-explanatory. +
Variable name for fix ave/chunk does not exist + +
Self-explanatory. +
Variable name for fix ave/correlate does not exist
Self-explanatory. @@ -8884,10 +10141,18 @@ longer chains of dependence are also not allowed.
Self-explanatory. +
Variable name for fix temp/csvr does not exist + +
Self-explanatory. +
Variable name for fix temp/rescale does not exist
Self-explanatory. +
Variable name for fix vector does not exist + +
Self-explanatory. +
Variable name for fix wall does not exist
Self-explanatory. @@ -8904,6 +10169,10 @@ longer chains of dependence are also not allowed.
Self-explanatory. +
Variable name for group dynamic does not exist + +
Self-explanatory. +
Variable name for region cylinder does not exist
Self-explanatory. @@ -8961,11 +10230,19 @@ or create_box command.
Self-explanatory. +
Velocity temperature ID does calculate a velocity bias + +
The specified compute must compute a bias for temperature. +
Velocity temperature ID does not compute temperature
The compute ID given to the velocity command must compute temperature. +
Verlet/split can only currently be used with comm_style brick + +
This is a current restriction in LAMMPS. +
Verlet/split does not yet support TIP4P
This is a current limitation. @@ -8989,6 +10266,10 @@ Kspace processor. have tallied the virial, but they didn't on this timestep. See the variable doc page for ideas on how to make this work. +
Voro++ error: narea and neigh have a different size + +
This error is returned by the Voro++ library. +
Wall defined twice in fix wall command
Self-explanatory. @@ -9064,11 +10345,13 @@ missing on this processor. Typically this is because the pairwise cutoff is set too short or the angle has blown apart and an atom is too far away. -
Atom with molecule ID = 0 included in compute molecule group +
Angle style in data file differs from currently defined angle style -
The group used in a compute command that operates on moleclues -includes atoms with no molecule ID. This is probably not what you -want. +
Self-explanatory. + +
Atom style in data file differs from currently defined atom style + +
Self-explanatory.
Bond atom missing in box size check @@ -9088,6 +10371,10 @@ bond has blown apart and an atom is too far away. processor. Typically this is because the pairwise cutoff is set too short or the bond has blown apart and an atom is too far away. +
Bond style in data file differs from currently defined bond style + +
Self-explanatory. +
Bond/angle/dihedral extent > half of periodic box length
This is a restriction because LAMMPS can be confused about which image @@ -9101,22 +10388,16 @@ for a dihedral) and adding a small amount of stretch.
Self-explantory. -
Broken bonds will not alter angles, dihedrals, or impropers - -
See the doc page for fix bond/break for more info on this -restriction. - -
Building an occasional neighobr list when atoms may have moved too far - -
This can cause LAMMPS to crash when the neighbor list is built. -The solution is to check for building the regular neighbor lists -more frequently. -
Cannot count rigid body degrees-of-freedom before bodies are fully initialized
This means the temperature associated with the rigid bodies may be incorrect on this timestep. +
Cannot count rigid body degrees-of-freedom before bodies are initialized + +
This means the temperature associated with the rigid bodies may be +incorrect on this timestep. +
Cannot include log terms without 1/r terms; setting flagHI to 1
Self-explanatory. @@ -9129,6 +10410,14 @@ incorrect on this timestep.
Self-explanatory. +
Charges did not converge at step %ld: %lg + +
Self-explanatory. + +
Communication cutoff is too small for SNAP micro load balancing, increased to %lf + +
Self-explanatory. +
Compute cna/atom cutoff may be too large to find ghost atom neighbors
The neighbor cutoff used may not encompass enough ghost atoms @@ -9141,10 +10430,15 @@ the atoms in one or more rigid bodies, so the change in degrees-of-freedom for the atoms in those partial rigid bodies will not be accounted for. -
Created bonds will not create angles, dihedrals, or impropers +
Create_bonds max distance > minimum neighbor cutoff -
See the doc page for fix bond/create for more info on this -restriction. +
This means atom pairs for some atom types may not be in the neighbor +list and thus no bond can be created between them. + +
Delete_atoms cutoff > minimum neighbor cutoff + +
This means atom pairs for some atom types may not be in the neighbor +list and thus an atom in that pair cannot be deleted.
Dihedral atoms missing at step %ld @@ -9153,17 +10447,26 @@ missing on this processor. Typically this is because the pairwise cutoff is set too short or the dihedral has blown apart and an atom is too far away. +
Dihedral problem + +
Conformation of the 4 listed dihedral atoms is extreme; you may want +to check your simulation geometry. +
Dihedral problem: %d %ld %d %d %d %d
Conformation of the 4 listed dihedral atoms is extreme; you may want to check your simulation geometry. +
Dihedral style in data file differs from currently defined dihedral style + +
Self-explanatory. +
Dump dcd/xtc timestamp may be wrong with fix dt/reset
If the fix changes the timestep, the dump dcd file will not reflect the change. -
Error in splitting of dispersion coeffs is estimated %g% +
Estimated error in splitting of dispersion coeffs is %g
Error is greater than 0.0001 percent. @@ -9171,6 +10474,11 @@ reflect the change.
Self-explanatory. Choosing a different cutoff value may help. +
FENE bond too long + +
A FENE bond has stretched dangerously far. It's interaction strength +will be truncated to attempt to prevent the bond from blowing up. +
FENE bond too long: %ld %d %d %g
A FENE bond has stretched dangerously far. It's interaction strength @@ -9195,6 +10503,14 @@ restriction.
This is probably an error, since you should not delete only one atom of a molecule. +
Fix gcmc using full_energy option + +
Fix gcmc has automatically turned on the full_energy option since it +is required for systems like the one specified by the user. User input +included one or more of the following: kspace, triclinic, a hybrid +pair style, an eam pair style, or no "single" function for the pair +style. +
Fix move does not update angular momentum
Atoms store this quantity, but fix move does not (yet) update it. @@ -9203,6 +10519,29 @@ of a molecule.
Atoms store this quantity, but fix move does not (yet) update it. +
Fix qeq CG convergence failed (%g) after %d iterations at %ld step + +
Self-explanatory. + +
Fix qeq has non-zero lower Taper radius cutoff + +
Absolute value must be <= 0.01. + +
Fix qeq has very low Taper radius cutoff + +
Value should typically be >= 5.0. + +
Fix qeq/dynamic tolerance may be too small for damped dynamics + +
Self-explanatory. + +
Fix rattle should come after all other integration fixes + +
This fix is designed to work after all other integration fixes change +atom positions. Thus it should be the last integration fix specified. +If not, it will not satisfy the desired constraints as well as it +otherwise would. +
Fix recenter should come after all other integration fixes
Other fixes may change the position of the center-of-mass, so @@ -9246,6 +10585,10 @@ this may cause a glitch in the profile since you are averaging immediately after swaps have occurred. Flipping the order of the 2 fixes typically helps. +
Fixes cannot send data in Kokkos communication, switching to classic communication + +
This is current restriction with Kokkos. +
For better accuracy use 'pair_modify table 0'
The user-specified force accuracy cannot be achieved unless the table @@ -9261,6 +10604,10 @@ feature is disabled by using 'pair_modify table 0'. computes a temperature on a different group of atoms than the fix itself operates on. This is probably not what you want to do. +
H matrix size has been exceeded: m_fill=%d H.m=%d\n + +
This is the size of the matrix. +
Improper atoms missing at step %ld
One or more of 4 atoms needed to compute a particular improper are @@ -9273,6 +10620,10 @@ too far away.
Conformation of the 4 listed improper atoms is extreme; you may want to check your simulation geometry. +
Improper style in data file differs from currently defined improper style + +
Self-explanatory. +
Inconsistent image flags
The image flags for a pair on bonded atoms appear to be inconsistent. @@ -9368,21 +10719,11 @@ interactions.
The create_atoms command will only create molecules of a single type, i.e. the first molecule in the template. -
Molecule template for fix deposit has multiple molecules +
Molecule template for fix gcmc has multiple molecules -
The fix deposit command will only create molecules of a single type, +
The fix gcmc command will only create molecules of a single type, i.e. the first molecule in the template. -
Molecule template for fix pour has multiple molecules - -
The fix pour command will only create molecules of a single type, -i.e. the first molecule in the template. - -
Molecule template for fix rigid/small has multiple molecules - -
The fix rigid/small command will only recoginze molecules of a single -type, i.e. the first molecule in the template. -
Molecule template for fix shake has multiple molecules
The fix shake command will only recoginze molecules of a single @@ -9412,6 +10753,10 @@ type, i.e. the first molecule in the template.
It is not efficient to use compute ke/atom more than once. +
More than one compute dilatation/atom + +
Self-explanatory. +
More than one compute erotate/sphere/atom
It is not efficient to use compute erorate/sphere/atom more than once. @@ -9420,9 +10765,21 @@ type, i.e. the first molecule in the template.
It is not efficient to use compute ke/atom more than once. -
More than one compute voronoi/atom command +
More than one compute plasticity/atom -
It is not efficient to use compute voronoi/atom more than once. +
Self-explanatory. + +
More than one compute sna/atom + +
Self-explanatory. + +
More than one compute snad/atom + +
Self-explanatory. + +
More than one compute snav/atom + +
Self-explanatory.
More than one fix poems @@ -9455,6 +10812,10 @@ a new style.
The 2nd partition performs a kspace calculation so the kspace_style command must be used. +
No automatic unit conversion to XTC file format conventions possible for units lj + +
This means no scaling will be performed. +
No fixes defined, atoms won't move
If you are not using a fix like nve, nvt, npt then atom velocities and @@ -9488,11 +10849,17 @@ USER-OMP pacakge. advance the positions or velocities of an atom more than once per timestep. -
One or more compute molecules has atoms not in group +
One or more chunks do not contain all atoms in molecule -
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. +
This may not be what you intended. + +
One or more dynamic groups may not be updated at correct point in timestep + +
If there are other fixes that act immediately after the intitial stage +of time integration within a timestep (i.e. after atoms move), then +the command that sets up the dynamic group should appear after those +fixes. This will insure that dynamic group assignements are made +after all atoms have moved.
One or more respa levels compute no forces @@ -9522,22 +10889,30 @@ what you want.
Collision model in DSMC is breaking down. +
Pair style in data file differs from currently defined pair style + +
Self-explanatory. +
Particle deposition was unsuccessful
The fix deposit command was not able to insert as many atoms as needed. The requested volume fraction may be too high, or other atoms may be in the insertion region. +
Proc sub-domain size < neighbor skin, could lead to lost atoms + +
The decomposition of the physical domain (likely due to load +balancing) has led to a processor's sub-domain being smaller than the +neighbor skin in one or more dimensions. Since reneighboring is +triggered by atoms moving the skin distance, this may lead to lost +atoms, if an atom moves all the way across a neighboring processor's +sub-domain before reneighboring is triggered. +
Reducing PPPM order b/c stencil extends beyond nearest neighbor processor
This may lead to a larger grid than desired. See the kspace_modify overlap command to prevent changing of the PPPM order. -
Reducing PPPM order b/c stencil extends beyond neighbor processor - -
This may lead to a larger grid than desired. See the kspace_modify overlap -command to prevent changing of the PPPM order. -
Reducing PPPMDisp Coulomb order b/c stencil extends beyond neighbor processor
This may lead to a larger grid than desired. See the kspace_modify overlap @@ -9634,6 +11009,11 @@ keyword if you want this message to be an error vs warning.
See the inside keyword if you want this message to be an error vs warning. +
SRD particle %d started inside wall %d on step %ld bounce %d + +
See the inside keyword if you want this message to be an error vs +warning. +
Shake determinant < 0.0
The determinant of the quadratic equation being solved for a single @@ -9693,6 +11073,10 @@ pressure, the kinetic energy contribution from the temperature is assumed to also be for all atoms. Thus the pressure printed by thermo could be inaccurate. +
The fix ave/spatial command has been replaced by the more flexible fix ave/chunk and compute chunk/atom commands -- fix ave/spatial will be removed in the summer of 2015 + +
Self-explanatory. +
The minimizer does not re-orient dipoles when using fix efield
This means that only the atom coordinates will be minimized, @@ -9749,6 +11133,10 @@ compute temp/deform in this case.
The deformation will heat the SRD particles so this can be dangerous. +
Using kspace solver on system with no charge + +
Self-explanatory. +
Using largest cut-off for lj/long/dipole/long long long
Self-explanatory. @@ -9765,6 +11153,10 @@ be dangerous.
Self-explanatory. +
Using package gpu without any pair style defined + +
Self-explanatory. +
Using pair tail corrections with nonperiodic system
This is probably a bogus thing to do, since tail corrections are diff --git a/doc/Section_errors.txt b/doc/Section_errors.txt index c75538e530..a58ad98796 100644 --- a/doc/Section_errors.txt +++ b/doc/Section_errors.txt @@ -200,6 +200,10 @@ setting. :dd All angle coefficients must be set in the data file or by the angle_coeff command before running a simulation. :dd +{All atoms of a swapped type must have the same charge.} :dt + +Self-explanatory. :dd + {All bond coeffs are not set} :dt All bond coefficients must be set in the data file or by the @@ -224,10 +228,10 @@ command. :dd {All mol IDs should be set for fix gcmc group atoms} :dt -The molecule flag is on, yet not all molecule ids in the fix group have -been set to non-zero positive values by the user. This is an error since -all atoms in the fix gcmc group are eligible for deletion, rotation, and -translation and therefore must have valid molecule ids. :dd +The molecule flag is on, yet not all molecule ids in the fix group +have been set to non-zero positive values by the user. This is an +error since all atoms in the fix gcmc group are eligible for deletion, +rotation, and translation and therefore must have valid molecule ids. :dd {All pair coeffs are not set} :dt @@ -267,6 +271,13 @@ missing on this processor. Typically this is because the pairwise cutoff is set too short or the angle has blown apart and an atom is too far away. :dd +{Angle atoms missing on proc %d at step %ld} :dt + +One or more of 3 atoms needed to compute a particular angle are +missing on this processor. Typically this is because the pairwise +cutoff is set too short or the angle has blown apart and an atom is +too far away. :dd + {Angle coeff for hybrid has invalid style} :dt Angle style hybrid uses another angle style as one of its @@ -561,16 +572,20 @@ the Newton-Rhaphson method, but found a non-positive or NaN cutoff :dd The balance command cannot be used before a read_data, read_restart, or create_box command. :dd -{Balance dynamic string is invalid} :dt - -The string can only contain the characters "x", "y", or "z". :dd - {Balance produced bad splits} :dt This should not occur. It means two or more cutting plane locations are on top of each other or out of order. Report the problem to the developers. :dd +{Balance rcb cannot be used with comm_style brick} :dt + +Comm_style tiled must be used instead. :dd + +{Balance shift string is invalid} :dt + +The string can only contain the characters "x", "y", or "z". :dd + {Bias compute does not calculate a velocity bias} :dt The specified compute must compute a bias for temperature. :dd @@ -646,6 +661,12 @@ The 2nd atom needed to compute a particular bond is missing on this processor. Typically this is because the pairwise cutoff is set too short or the bond has blown apart and an atom is too far away. :dd +{Bond atoms missing on proc %d at step %ld} :dt + +The 2nd atom needed to compute a particular bond is missing on this +processor. Typically this is because the pairwise cutoff is set too +short or the bond has blown apart and an atom is too far away. :dd + {Bond coeff for hybrid has invalid style} :dt Bond style hybrid uses another bond style as one of its coefficients. @@ -701,6 +722,14 @@ List of bond table parameters must include N setting. :dd The values in the tabulated file must be monotonically increasing. :dd +{BondAngle coeff for hybrid angle has invalid format} :dt + +No "ba" field should appear in data file entry. :dd + +{BondBond coeff for hybrid angle has invalid format} :dt + +No "bb" field should appear in data file entry. :dd + {Bond_coeff command before bond_style is defined} :dt Coefficients cannot be set in the data file or via the bond_coeff @@ -799,10 +828,6 @@ This feature is not yet supported. :dd This feature is not yet supported. :dd -{Cannot (yet) use K-space slab correction with compute group/group} :dt - -This option is not yet supported. :dd - {Cannot (yet) use K-space slab correction with compute group/group for triclinic systems} :dt This option is not yet supported. :dd @@ -835,6 +860,10 @@ This option is not yet supported. :dd This feature is not yet supported. :dd +{Cannot (yet) use molecular templates with Kokkos} :dt + +Self-explanatory. :dd + {Cannot (yet) use single precision with MSM (remove -DFFT_SINGLE from Makefile and recompile)} :dt Single precision cannot be used with MSM. :dd @@ -894,6 +923,10 @@ size. :dd This is because fix pour pre-computes the time delay for particles to fall out of the insertion volume due to gravity. :dd +{Cannot change to comm_style brick from tiled layout} :dt + +Self-explanatory. :dd + {Cannot change_box after reading restart file with per-atom info} :dt This is because the restart file info cannot be migrated with the @@ -908,16 +941,15 @@ Self-explanatory. :dd Self-explanatory. :dd +{Cannot clear group all} :dt + +This operation is not allowed. :dd + {Cannot close restart file - MPI error: %s} :dt This error was generated by MPI when reading/writing an MPI-IO restart file. :dd -{Cannot compute PPPM G} :dt - -The Ewald factor could not be computed for the current choice of -grid size, cutoff, accuracy. :dd - {Cannot compute initial g_ewald_disp} :dt LAMMPS failed to compute an initial guess for the PPPM_disp g_ewald_6 @@ -977,6 +1009,14 @@ Self-explanatory. :dd Self-explanatory. :dd +{Cannot delete_atoms bond yes for non-molecular systems} :dt + +Self-explanatory. :dd + +{Cannot delete_atoms mol yes for non-molecular systems} :dt + +Self-explanatory. :dd + {Cannot displace_atoms after reading restart file with per-atom info} :dt This is because the restart file info cannot be migrated with the @@ -988,6 +1028,11 @@ will assign the restart file info to actual atoms. :dd This is a restriction due to the way atoms are organized in a list to enable the atom_modify first command. :dd +{Cannot do atom/swap on atoms in atom_modify first group} :dt + +This is a restriction due to the way atoms are organized in a list to +enable the atom_modify first command. :dd + {Cannot dump sort on atom IDs with no atom IDs defined} :dt Self-explanatory. :dd @@ -997,19 +1042,40 @@ Self-explanatory. :dd In this mode, each processor dumps its atoms to a file, so no sorting is allowed. :dd +{Cannot embed Python when also extending Python with LAMMPS} :dt + +When running LAMMPS via Python through the LAMMPS library interface +you cannot also user the input script python command. :dd + {Cannot evaporate atoms in atom_modify first group} :dt This is a restriction due to the way atoms are organized in a list to enable the atom_modify first command. :dd +{Cannot find create_bonds group ID} :dt + +Self-explanatory. :dd + {Cannot find delete_bonds group ID} :dt Group ID used in the delete_bonds command does not exist. :dd +{Cannot find specified group ID for core particles} :dt + +Self-explanatory. :dd + +{Cannot find specified group ID for shell particles} :dt + +Self-explanatory. :dd + {Cannot have both pair_modify shift and tail set to yes} :dt These 2 options are contradictory. :dd +{Cannot intersect groups using a dynamic group} :dt + +This operation is not allowed. :dd + {Cannot mix molecular and molecule template atom styles} :dt Self-explanatory. :dd @@ -1038,14 +1104,14 @@ path and name are correct. :dd The specified COMB potential file cannot be opened. Check that the path and name are correct. :dd -{Cannot open COMB3 C library file} :dt +{Cannot open COMB3 lib.comb3 file} :dt -The extra lib.comb3 file for carbon cannot be opened. Check that it -exists. :dd +The COMB3 library file cannot be opened. Check that the path and name +are correct. :dd {Cannot open COMB3 potential file %s} :dt -The specified COMB potential file cannot be opened. Check that the +The specified COMB3 potential file cannot be opened. Check that the path and name are correct. :dd {Cannot open EAM potential file %s} :dt @@ -1068,6 +1134,16 @@ path and name are correct. :dd The specified MEAM potential file cannot be opened. Check that the path and name are correct. :dd +{Cannot open SNAP coefficient file %s} :dt + +The specified SNAP coefficient file cannot be opened. Check that the +path and name are correct. :dd + +{Cannot open SNAP parameter file %s} :dt + +The specified SNAP parameter file cannot be opened. Check that the +path and name are correct. :dd + {Cannot open Stillinger-Weber potential file %s} :dt The specified SW potential file cannot be opened. Check that the path @@ -1082,6 +1158,11 @@ and name are correct. :dd Self-explanatory. :dd +{Cannot open coul/streitz potential file %s} :dt + +The specified coul/streitz potential file cannot be opened. Check +that the path and name are correct. :dd + {Cannot open custom file} :dt Self-explanatory. :dd @@ -1101,6 +1182,11 @@ directory to search for matching file names. :dd The output file for the dump command cannot be opened. Check that the path and name are correct. :dd +{Cannot open dump file %s} :dt + +The output file for the dump command cannot be opened. Check that the +path and name are correct. :dd + {Cannot open file %s} :dt The specified file cannot be opened. Check that the path and name are @@ -1112,6 +1198,11 @@ executable can be found and run. :dd The specified file cannot be opened. Check that the path and name are correct. :dd +{Cannot open fix ave/chunk file %s} :dt + +The specified file cannot be opened. Check that the path and name are +correct. :dd + {Cannot open fix ave/correlate file %s} :dt The specified file cannot be opened. Check that the path and name are @@ -1145,6 +1236,11 @@ correct. :dd The output file generated by the fix print command cannot be opened :dd +{Cannot open fix qeq parameter file %s} :dt + +The specified file cannot be opened. Check that the path and name are +correct. :dd + {Cannot open fix qeq/comb file %s} :dt The output file for the fix qeq/combs command cannot be opened. @@ -1271,6 +1367,10 @@ created. :dd This error was generated by MPI when reading/writing an MPI-IO restart file. :dd +{Cannot read_data add and merge} :dt + +These options are not yet supported. :dd + {Cannot read_data after simulation box is defined} :dt The read_data command cannot be used after a read_data, @@ -1381,11 +1481,27 @@ Self-explanatory. :dd Self-explanatory. :dd +{Cannot subtract groups using a dynamic group} :dt + +This operation is not allowed. :dd + +{Cannot union groups using a dynamic group} :dt + +This operation is not allowed. :dd + +{Cannot use -cuda on and -kokkos on together} :dt + +This is not allowed since both packages can use GPUs. :dd + {Cannot use -cuda on without USER-CUDA installed} :dt The USER-CUDA package must be installed via "make yes-user-cuda" before LAMMPS is built. :dd +{Cannot use -kokkos on without KOKKOS installed} :dt + +Self-explanatory. :dd + {Cannot use -reorder after -partition} :dt Self-explanatory. See doc page discussion of command-line switches. :dd @@ -1397,13 +1513,23 @@ The kspace style ewald cannot be used in 2d simulations. You can use {Cannot use Ewald/disp solver on system with no charge, dipole, or LJ particles} :dt -No atoms in system have a non-zero charge or dipole, or are LJ particles. Change -charges/dipoles or change options of the kspace solver/pair style. :dd +No atoms in system have a non-zero charge or dipole, or are LJ +particles. Change charges/dipoles or change options of the kspace +solver/pair style. :dd {Cannot use EwaldDisp with 2d simulation} :dt This is a current restriction of this command. :dd +{Cannot use GPU package with USER-CUDA package enabled} :dt + +You cannot use both the GPU and USER-CUDA packages +together. Use one or the other. :dd + +{Cannot use Kokkos pair style with rRESPA inner/middle} :dt + +rRESPA inner/middle options are not yet supported by Kokkos. :dd + {Cannot use NEB unless atom map exists} :dt Use the atom_modify command to create an atom map. :dd @@ -1478,14 +1604,72 @@ type p (periodic). :dd Self-explanatory. See the atom_modify command to create a map. :dd +{Cannot use both com and bias with compute temp/chunk} :dt + +Self-explanatory. :dd + +{Cannot use chosen neighbor list style with buck/kk} :dt + +That style is not supported by Kokkos. :dd + +{Cannot use chosen neighbor list style with coul/cut/kk} :dt + +That style is not supported by Kokkos. :dd + +{Cannot use chosen neighbor list style with coul/dsf/kk} :dt + +That style is not supported by Kokkos. :dd + +{Cannot use chosen neighbor list style with coul/wolf/kk} :dt + +That style is not supported by Kokkos. :dd + +{Cannot use chosen neighbor list style with lj/cut/coul/cut/kk} :dt + +That style is not supported by Kokkos. :dd + +{Cannot use chosen neighbor list style with lj/cut/coul/long/kk} :dt + +That style is not supported by Kokkos. :dd + +{Cannot use chosen neighbor list style with lj/cut/kk} :dt + +That style is not supported by Kokkos. :dd + +{Cannot use chosen neighbor list style with pair eam/kk} :dt + +That style is not supported by Kokkos. :dd + +{Cannot use compute chunk/atom bin z for 2d model} :dt + +Self-explanatory. :dd + {Cannot use compute cluster/atom unless atoms have IDs} :dt Atom IDs are used to identify clusters. :dd +{Cannot use create_atoms rotate unless single style} :dt + +Self-explanatory. :dd + +{Cannot use create_bonds unless atoms have IDs} :dt + +This command requires a mapping from global atom IDs to local atoms, +but the atoms that have been defined have no IDs. :dd + +{Cannot use create_bonds with non-molecular system} :dt + +Self-explanatory. :dd + {Cannot use cwiggle in variable formula between runs} :dt This is a function of elapsed time. :dd +{Cannot use delete_atoms bond yes with atom_style template} :dt + +This is because the bonds for that atom style are hardwired in the +molecule template. :dd + {Cannot use delete_atoms unless atoms have IDs} :dt Your atoms do not have IDs, so the delete_atoms command cannot be @@ -1503,10 +1687,9 @@ Self-explanatory. :dd Self-explanatory. :dd -{Cannot use fix GPU with USER-CUDA mode enabled} :dt +{Cannot use dynamic group with fix adapt atom} :dt -You cannot use both the GPU and USER-CUDA packages -together. Use one or the other. :dd +This is not yet supported. :dd {Cannot use fix TMD unless atom map exists} :dt @@ -1592,10 +1775,9 @@ Self-explanatory. :dd Fix gcmc is set up to run in 3d only. No 2d simulations with fix gcmc are allowed. :dd -{Cannot use fix gcmc with a triclinic box} :dt +{Cannot use fix gcmc shake and not molecule} :dt -Fix gcmc is set up to run with othogonal boxes only. Simulations with -triclinic boxes and fix gcmc are not allowed. :dd +Self-explanatory. :dd {Cannot use fix msst without per-type mass defined} :dt @@ -1682,6 +1864,11 @@ This would be changing the same box dimension twice. :dd When specifying a diagonal pressure component, the dimension must be periodic. :dd +{Cannot use fix rigid/small npt/nph on a non-periodic dimension} :dt + +When specifying a diagonal pressure component, the dimension must be +periodic. :dd + {Cannot use fix shake with non-molecular system} :dt Your choice of atom style does not have bonds. :dd @@ -1743,28 +1930,10 @@ Self-explanatory. :dd Self-explanatory. :dd -{Cannot use force/hybrid_neigh with triclinic box} :dt - -Self-explanatory. :dd - -{Cannot use force/neigh with triclinic box} :dt - -This is a current limitation of the GPU implementation -in LAMMPS. :dd - {Cannot use include command within an if command} :dt Self-explanatory. :dd -{Cannot use kspace solver on system with no charge} :dt - -No atoms in system have a non-zero charge. :dd - -{Cannot use kspace solver with selected options on system with no charge} :dt - -No atoms in system have a non-zero charge. Change charges or change -options of the kspace solver/pair style. :dd - {Cannot use lines with fix srd unless overlap is set} :dt This is because line segements are connected to each other. :dd @@ -1828,6 +1997,14 @@ Self-explanatory. :dd Self-explanatory. :dd +{Cannot use newton pair with coul/cut/gpu pair style} :dt + +Self-explanatory. :dd + +{Cannot use newton pair with coul/debye/gpu pair style} :dt + +Self-explanatory. :dd + {Cannot use newton pair with coul/dsf/gpu pair style} :dt Self-explanatory. :dd @@ -1840,6 +2017,14 @@ Self-explanatory. :dd Self-explanatory. :dd +{Cannot use newton pair with dpd/gpu pair style} :dt + +Self-explanatory. :dd + +{Cannot use newton pair with dpd/tstat/gpu pair style} :dt + +Self-explanatory. :dd + {Cannot use newton pair with eam/gpu pair style} :dt Self-explanatory. :dd @@ -1933,6 +2118,10 @@ Self-explanatory. :dd Fix setforce cannot be used in this manner. Use fix addforce instead. :dd +{Cannot use non-zero z offset in read_data for 2d simulation} :dt + +The offset option is not yet supported. :dd + {Cannot use nonperiodic boundares with fix ttm} :dt This fix requires a fully periodic simulation box. :dd @@ -1965,6 +2154,10 @@ slab with a non-periodic z dimension. :dd Self-explanatory. :dd +{Cannot use package gpu neigh yes with triclinic box} :dt + +This is a current restriction in LAMMPS. :dd + {Cannot use pair hybrid with GPU neighbor list builds} :dt Neighbor list builds must be done on the CPU for this pair style. :dd @@ -2024,6 +2217,10 @@ The format of this file requires snapshots at regular intervals. :dd This is a function of elapsed time. :dd +{Cannot use velocity bias command without temp keyword} :dt + +Self-explanatory. :dd + {Cannot use velocity create loop all unless atoms have IDs} :dt Atoms in the simulation to do not have IDs, so this style @@ -2050,6 +2247,26 @@ Cannot specify both options at the same time. :dd This error was generated by MPI when reading/writing an MPI-IO restart file. :dd +{Cannot yet use KSpace solver with grid with comm style tiled} :dt + +This is current restriction in LAMMPS. :dd + +{Cannot yet use comm_style tiled with multi-mode comm} :dt + +Self-explanatory. :dd + +{Cannot yet use comm_style tiled with triclinic box} :dt + +Self-explanatory. :dd + +{Cannot yet use fix bond/break with this improper style} :dt + +This is a current restriction in LAMMPS. :dd + +{Cannot yet use fix bond/create with this improper style} :dt + +This is a current restriction in LAMMPS. :dd + {Cannot zero Langevin force of 0 atoms} :dt The group has zero atoms, so you cannot request its force @@ -2073,11 +2290,79 @@ The "dim volume" option must be used immediately following one or two settings for "dim1 ..." (and optionally "dim2 ...") and must be for a different dimension, i.e. dim != dim1 and dim != dim2. :dd -{Communicate group != atom_modify first group} :dt +{Chunk/atom compute does not exist for compute angmom/chunk} :dt Self-explanatory. :dd -{Compute ID for compute atom/molecule does not exist} :dt +{Chunk/atom compute does not exist for compute com/chunk} :dt + +Self-explanatory. :dd + +{Chunk/atom compute does not exist for compute gyration/chunk} :dt + +Self-explanatory. :dd + +{Chunk/atom compute does not exist for compute inertia/chunk} :dt + +Self-explanatory. :dd + +{Chunk/atom compute does not exist for compute msd/chunk} :dt + +Self-explanatory. :dd + +{Chunk/atom compute does not exist for compute omega/chunk} :dt + +Self-explanatory. :dd + +{Chunk/atom compute does not exist for compute property/chunk} :dt + +Self-explanatory. :dd + +{Chunk/atom compute does not exist for compute temp/chunk} :dt + +Self-explanatory. :dd + +{Chunk/atom compute does not exist for compute torque/chunk} :dt + +Self-explanatory. :dd + +{Chunk/atom compute does not exist for compute vcm/chunk} :dt + +Self-explanatory. :dd + +{Chunk/atom compute does not exist for fix ave/chunk} :dt + +Self-explanatory. :dd + +{Comm tiled invalid index in box drop brick} :dt + +Internal error check in comm_style tiled which should not occur. +Contact the developers. :dd + +{Comm tiled mis-match in box drop brick} :dt + +Internal error check in comm_style tiled which should not occur. +Contact the developers. :dd + +{Comm_modify group != atom_modify first group} :dt + +Self-explanatory. :dd + +{Communication cutoff for comm_style tiled cannot exceed periodic box length} :dt + +Self-explanatory. :dd + +{Communication cutoff too small for SNAP micro load balancing} :dt + +This can happen if you change the neighbor skin after your pair_style +command or if your box dimensions grow during a run. You can set the +cutoff explicitly via the comm_modify cutoff command. :dd + +{Compute %s does not allow use of dynamic group} :dt + +Dynamic groups have not yet been enabled for this compute. :dd + +{Compute ID for compute chunk/atom does not exist} :dt Self-explanatory. :dd @@ -2093,6 +2378,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Compute ID for fix ave/chunk does not exist} :dt + +Self-explanatory. :dd + {Compute ID for fix ave/correlate does not exist} :dt Self-explanatory. :dd @@ -2113,6 +2402,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Compute ID for fix vector does not exist} :dt + +Self-explanatory. :dd + {Compute ID must be alphanumeric or underscore characters} :dt Self-explanatory. :dd @@ -2121,45 +2414,9 @@ Self-explanatory. :dd The atom style does not support angles. :dd -{Compute atom/molecule compute array is accessed out-of-range} :dt +{Compute angmom/chunk does not use chunk/atom compute} :dt -Self-explanatory. :dd - -{Compute atom/molecule compute does not calculate a per-atom array} :dt - -Self-explanatory. :dd - -{Compute atom/molecule compute does not calculate a per-atom vector} :dt - -Self-explanatory. :dd - -{Compute atom/molecule compute does not calculate per-atom values} :dt - -Self-explanatory. :dd - -{Compute atom/molecule fix array is accessed out-of-range} :dt - -Self-explanatory. :dd - -{Compute atom/molecule fix does not calculate a per-atom array} :dt - -Self-explanatory. :dd - -{Compute atom/molecule fix does not calculate a per-atom vector} :dt - -Self-explanatory. :dd - -{Compute atom/molecule fix does not calculate per-atom values} :dt - -Self-explanatory. :dd - -{Compute atom/molecule requires molecular atom style} :dt - -Self-explanatory. :dd - -{Compute atom/molecule variable is not atom-style variable} :dt - -Self-explanatory. :dd +The style of the specified compute is not chunk/atom. :dd {Compute body/local requires atom style body} :dt @@ -2174,6 +2431,75 @@ The atom style does not support bonds. :dd This is because the computation of the centro-symmetry values uses a pairwise neighbor list. :dd +{Compute chunk/atom compute array is accessed out-of-range} :dt + +The index for the array is out of bounds. :dd + +{Compute chunk/atom compute does not calculate a per-atom array} :dt + +Self-explanatory. :dd + +{Compute chunk/atom compute does not calculate a per-atom vector} :dt + +Self-explanatory. :dd + +{Compute chunk/atom compute does not calculate per-atom values} :dt + +Self-explanatory. :dd + +{Compute chunk/atom fix array is accessed out-of-range} :dt + +the index for the array is out of bounds. :dd + +{Compute chunk/atom fix does not calculate a per-atom array} :dt + +Self-explanatory. :dd + +{Compute chunk/atom fix does not calculate a per-atom vector} :dt + +Self-explanatory. :dd + +{Compute chunk/atom fix does not calculate per-atom values} :dt + +Self-explanatory. :dd + +{Compute chunk/atom for triclinic boxes requires units reduced} :dt + +Self-explanatory. :dd + +{Compute chunk/atom ids once but nchunk is not once} :dt + +You cannot assign chunks IDs to atom permanently if the number of +chunks may change. :dd + +{Compute chunk/atom molecule for non-molecular system} :dt + +Self-explanatory. :dd + +{Compute chunk/atom stores no IDs for compute property/chunk} :dt + +It will only store IDs if its compress option is enabled. :dd + +{Compute chunk/atom stores no coord1 for compute property/chunk} :dt + +Only certain binning options for comptue chunk/atom store coordinates. :dd + +{Compute chunk/atom stores no coord2 for compute property/chunk} :dt + +Only certain binning options for comptue chunk/atom store coordinates. :dd + +{Compute chunk/atom stores no coord3 for compute property/chunk} :dt + +Only certain binning options for comptue chunk/atom store coordinates. :dd + +{Compute chunk/atom variable is not atom-style variable} :dt + +Self-explanatory. :dd + +{Compute chunk/atom without bins cannot use discard mixed} :dt + +That discard option only applies to the binning styles. :dd + {Compute cluster/atom cutoff is longer than pairwise cutoff} :dt Cannot identify clusters beyond cutoff. :dd @@ -2191,9 +2517,9 @@ Self-explantory. :dd Self-explantory. :dd -{Compute com/molecule requires molecular atom style} :dt +{Compute com/chunk does not use chunk/atom compute} :dt -Self-explanatory. :dd +The style of the specified compute is not chunk/atom. :dd {Compute contact/atom requires a pair style be defined} :dt @@ -2221,6 +2547,14 @@ to be running a Peridynamics simulation. :dd The atom style does not support dihedrals. :dd +{Compute dilatation/atom cannot be used with this pair style} :dt + +Self-explanatory. :dd + +{Compute dilatation/atom requires Peridynamic pair style} :dt + +Self-explanatory. :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 @@ -2255,9 +2589,9 @@ developers. :dd Self-explanatory. :dd -{Compute gyration/molecule requires molecular atom style} :dt +{Compute gyration/chunk does not use chunk/atom compute} :dt -Self-explanatory. :dd +The style of the specified compute is not chunk/atom. :dd {Compute heat/flux compute ID does not compute ke/atom} :dt @@ -2275,17 +2609,23 @@ Self-explanatory. :dd The atom style does not support impropers. :dd -{Compute inertia/molecule requires molecular atom style} :dt +{Compute inertia/chunk does not use chunk/atom compute} :dt -Self-explanatory. :dd +The style of the specified compute is not chunk/atom. :dd {Compute ke/rigid with non-rigid fix-ID} :dt Self-explanatory. :dd -{Compute msd/molecule requires molecular atom style} :dt +{Compute msd/chunk does not use chunk/atom compute} :dt -Self-explanatory. :dd +The style of the specified compute is not chunk/atom. :dd + +{Compute msd/chunk nchunk is not static} :dt + +This is required because the MSD cannot be computed consistently if +the number of chunks is changing. Compute chunk/atom allows setting +nchunk to be static. :dd {Compute nve/asphere requires atom style ellipsoid} :dt @@ -2295,6 +2635,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Compute omega/chunk does not use chunk/atom compute} :dt + +The style of the specified compute is not chunk/atom. :dd + {Compute pair must use group all} :dt Pair styles accumlate energy on all atoms. :dd @@ -2304,11 +2648,23 @@ Pair styles accumlate energy on all atoms. :dd Energies computed by potentials (pair, bond, etc) are computed on all atoms. :dd +{Compute plasticity/atom cannot be used with this pair style} :dt + +Self-explanatory. :dd + +{Compute plasticity/atom requires Peridynamic pair style} :dt + +Self-explanatory. :dd + {Compute pressure must use group all} :dt Virial contributions computed by potentials (pair, bond, etc) are computed on all atoms. :dd +{Compute pressure requires temperature ID to include kinetic energy} :dt + +The keflag cannot be used unless a temperature compute is provided. :dd + {Compute pressure temperature ID does not compute temperature} :dt The compute ID assigned to a pressure computation must compute @@ -2328,6 +2684,10 @@ Self-explanatory. :dd The command is accessing a vector added by the fix property/atom command, that does not exist. :dd +{Compute property/chunk does not use chunk/atom compute} :dt + +The style of the specified compute is not chunk/atom. :dd + {Compute property/local cannot use these inputs together} :dt Only inputs that generate the same number of datums can be used @@ -2341,10 +2701,6 @@ Self-explanatory. :dd 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 @@ -2445,6 +2801,34 @@ Self-explanatory. :dd The index for the vector is out of bounds. :dd +{Compute sna/atom cutoff is longer than pairwise cutoff} :dt + +Self-explanatory. :dd + +{Compute sna/atom requires a pair style be defined} :dt + +Self-explanatory. :dd + +{Compute snad/atom cutoff is longer than pairwise cutoff} :dt + +Self-explanatory. :dd + +{Compute snad/atom requires a pair style be defined} :dt + +Self-explanatory. :dd + +{Compute snav/atom cutoff is longer than pairwise cutoff} :dt + +Self-explanatory. :dd + +{Compute snav/atom requires a pair style be defined} :dt + +Self-explanatory. :dd + +{Compute stress/atom temperature ID does not compute temperature} :dt + +The specified compute must compute temperature. :dd + {Compute temp/asphere requires atom style ellipsoid} :dt Self-explanatory. :dd @@ -2453,6 +2837,18 @@ Self-explanatory. :dd This compute cannot be used with point paritlces. :dd +{Compute temp/chunk does not use chunk/atom compute} :dt + +The style of the specified compute is not chunk/atom. :dd + +{Compute temp/cs requires ghost atoms store velocity} :dt + +Use the comm_modify vel yes command to enable this. :dd + +{Compute temp/cs used when bonds are not allowed} :dt + +This compute only works on pairs of bonded particles. :dd + {Compute temp/partial cannot use vz for 2d systemx} :dt Self-explanatory. :dd @@ -2481,6 +2877,15 @@ Self-explanatory. :dd Self-explanatory. :dd +{Compute torque/chunk does not use chunk/atom compute} :dt + +The style of the specified compute is not chunk/atom. :dd + +{Compute used in dump between runs is not current} :dt + +The compute was not invoked on the current timestep, therefore it +cannot be used in a dump between runs. :dd + {Compute used in variable between runs is not current} :dt Computes cannot be invoked by a variable in between runs. Thus they @@ -2496,6 +2901,10 @@ 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 vcm/chunk does not use chunk/atom compute} :dt + +The style of the specified compute is not chunk/atom. :dd + {Computed temperature for fix temp/berendsen cannot be 0.0} :dt Self-explanatory. :dd @@ -2505,6 +2914,14 @@ Self-explanatory. :dd Cannot rescale the temperature to a new value if the current temperature is 0.0. :dd +{Core/shell partner atom not found} :dt + +Could not find one of the atoms in the bond pair. :dd + +{Core/shell partners were not all found} :dt + +Could not find or more atoms in the bond pairs. :dd + {Could not adjust g_ewald_6} :dt The Newton-Raphson solver failed to converge to a good value for @@ -2535,10 +2952,6 @@ The code is unable to compute a grid size consistent with the desired accuracy. This error should not occur for typical problems. Please send an email to the developers. :dd -{Could not count initial bonds in fix bond/create} :dt - -Could not find one of the atoms in a bond on this processor. :dd - {Could not create 3d FFT plan} :dt The FFT setup for the PPPM solver failed, typically due @@ -2554,6 +2967,11 @@ created where Px * Py * Pz = P = total number of processors. :dd The FFT setup in pppm failed. :dd +{Could not create Python function arguments} :dt + +This is an internal Python error, possibly because the number +of inputs to the function is too large. :dd + {Could not create numa grid of processors} :dt The specified constraints did not allow this style of grid to be @@ -2566,6 +2984,15 @@ multiple of the cores/node or the user specified processor count is > The specified constraints did not allow this style of grid to be created. :dd +{Could not evaluate Python function input variable} :dt + +Self-explanatory. :dd + +{Could not find Python function} :dt + +The provided Python code was run successfully, but it not +define a callable function with the required name. :dd + {Could not find atom_modify first group ID} :dt Self-explanatory. :dd @@ -2614,6 +3041,10 @@ Self-explanatory. :dd The compute ID for calculating temperature does not exist. :dd +{Could not find compute stress/atom temperature ID} :dt + +Self-explanatory. :dd + {Could not find compute vacf fix ID} :dt Self-explanatory. :dd @@ -2626,6 +3057,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Could not find custom per-atom property ID} :dt + +Self-explanatory. :dd + {Could not find delete_atoms group ID} :dt Group ID used in the delete_atoms command does not exist. :dd @@ -2666,6 +3101,14 @@ Self-explanatory. :dd Self-explanatory. :dd +{Could not find dump modify custom atom floating point property ID} :dt + +Self-explanatory. :dd + +{Could not find dump modify custom atom integer property ID} :dt + +Self-explanatory. :dd + {Could not find dump modify fix ID} :dt Self-explanatory. :dd @@ -2678,6 +3121,15 @@ Self-explanatory. :dd Self-explanatory. :dd +{Could not find fix adapt storage fix ID} :dt + +This should not happen unless you explicitly deleted +a secondary fix that fix adapt created internally. :dd + +{Could not find fix gcmc exclusion group ID} :dt + +Self-explanatory. :dd + {Could not find fix gcmc rotation group ID} :dt Self-explanatory. :dd @@ -2718,6 +3170,10 @@ The compute ID for computing pressure does not exist. :dd The compute ID for computing temperature does not exist. :dd +{Could not find group clear group ID} :dt + +Self-explanatory. :dd + {Could not find group delete group ID} :dt Self-explanatory. :dd @@ -2792,6 +3248,25 @@ Self-explanatory. :dd Self-explanatory. :dd +{Could not initialize embedded Python} :dt + +The main module in Python was not accessible. :dd + +{Could not open Python file} :dt + +The specified file of Python code cannot be opened. Check that the +path and name are correct. :dd + +{Could not process Python file} :dt + +The Python code in the specified file was not run sucessfully by +Python, probably due to errors in the Python code. :dd + +{Could not process Python string} :dt + +The Python code in the here string was not run sucessfully by Python, +probably due to errors in the Python code. :dd + {Coulomb PPPMDisp order has been reduced below minorder} :dt The default minimum order is 2. This can be reset by the @@ -2843,6 +3318,28 @@ The defined molecule does not specify coordinates. :dd A region ID used in the create_atoms command does not exist. :dd +{Create_bonds command before simulation box is defined} :dt + +Self-explanatory. :dd + +{Create_bonds command requires no kspace_style be defined} :dt + +This is so that atom pairs that are already bonded to not appear +in the neighbor list. :dd + +{Create_bonds command requires special_bonds 1-2 weights be 0.0} :dt + +This is so that atom pairs that are already bonded to not appear in +the neighbor list. :dd + +{Create_bonds max distance > neighbor cutoff} :dt + +Can only create bonds for atom pairs that will be in neighbor list. :dd + +{Create_bonds requires a pair style be defined} :dt + +Self-explanatory. :dd + {Create_box region ID does not exist} :dt Self-explanatory. :dd @@ -2852,6 +3349,24 @@ Self-explanatory. :dd Not all regions represent bounded volumes. You cannot use such a region with the create_box command. :dd +{Custom floating point vector for fix store/state does not exist} :dt + +The command is accessing a vector added by the fix property/atom +command, that does not exist. :dd + +{Custom integer vector for fix store/state does not exist} :dt + +The command is accessing a vector added by the fix property/atom +command, that does not exist. :dd + +{Custom per-atom property ID is not floating point} :dt + +Self-explanatory. :dd + +{Custom per-atom property ID is not integer} :dt + +Self-explanatory. :dd + {Cut-offs missing in pair_style lj/long/dipole/long} :dt Self-explanatory. :dd @@ -2882,9 +3397,9 @@ Self-explanatory. :dd The delete_atoms command cannot be used before a read_data, read_restart, or create_box command. :dd -{Delete_atoms cutoff > neighbor cutoff} :dt +{Delete_atoms cutoff > max neighbor cutoff} :dt -Cannot delete atoms further away than a processor knows about. :dd +Can only delete atoms in atom pairs that will be in neighbor list. :dd {Delete_atoms requires a pair style be defined} :dt @@ -2900,6 +3415,10 @@ read_restart, or create_box command. :dd No atoms are yet defined so the delete_bonds command cannot be used. :dd +{Delta_mu not allowed when not using semi-grand in fix atom/swap command} :dt + +Self-explanatory. :dd + {Deposition region extends outside simulation box} :dt Self-explanatory. :dd @@ -2910,6 +3429,14 @@ Atoms read in from a data file were not assigned correctly to processors. This is likely due to some atom coordinates being outside a non-periodic simulation box. :dd +{Did not assign all restart atoms correctly} :dt + +Atoms read in from the restart file were not assigned correctly to +processors. This is likely due to some atom coordinates being outside +a non-periodic simulation box. Normally this should not happen. You +may wish to use the "remap" option on the read_restart command to see +if this helps. :dd + {Did not find all elements in MEAM library file} :dt The requested elements were not found in the MEAM file. :dd @@ -2929,6 +3456,14 @@ Keyword used in pair_coeff command was not found in table file. :dd The press keyword must be specified. :dd +{Did not set temp for fix rigid/nvt/small} :dt + +Self-explanatory. :dd + +{Did not set temp or press for fix rigid/npt/small} :dt + +Self-explanatory. :dd + {Did not set temperature for fix rigid/nvt} :dt The temp keyword must be specified. :dd @@ -2956,6 +3491,13 @@ missing on this processor. Typically this is because the pairwise cutoff is set too short or the dihedral has blown apart and an atom is too far away. :dd +{Dihedral atoms missing on proc %d at step %ld} :dt + +One or more of 4 atoms needed to compute a particular dihedral are +missing on this processor. Typically this is because the pairwise +cutoff is set too short or the dihedral has blown apart and an atom is +too far away. :dd + {Dihedral charmm is incompatible with Pair style} :dt Dihedral style charmm must be used with a pair style charmm @@ -3037,6 +3579,11 @@ read_restart, or create_box command. :dd Self-explanatory. :dd +{Divide by 0 in influence function} :dt + +This should not normally occur. It is likely a problem with your +model. :dd + {Divide by 0 in influence function of pair peri/lps} :dt This should not normally occur. It is likely a problem with your @@ -3275,11 +3822,6 @@ Self-explanatory. :dd The chosen atom style does not define the per-atom quantity being dumped. :dd -{Dumping an atom quantity that isn't allocated} :dt - -Only per-atom quantities that are defined for the atom style being -used are allowed. :dd - {Duplicate fields in read_dump command} :dt Self-explanatory. :dd @@ -3314,15 +3856,8 @@ The pair style is not providing the needed epsilon or sigma values. :dd {Error in vdw spline: inner radius > outer radius} :dt -Self-explanatory. :dd - -{Expected floating point parameter in variable definition} :dt - -The quantity being read is a non-numeric value. :dd - -{Expected integer parameter in variable definition} :dt - -The quantity being read is a floating point or non-numeric value. :dd +A pre-tabulated spline is invalid. Likely a problem with the +potential parameters. :dd {Failed to allocate %ld bytes for array %s} :dt @@ -3351,7 +3886,11 @@ Check the file assigned to the variable. :dd Self-explanatory. :dd -{Fix ID for compute atom/molecule does not exist} :dt +{Fix %s does not allow use of dynamic group} :dt + +Dynamic groups have not yet been enabled for this fix. :dd + +{Fix ID for compute chunk/atom does not exist} :dt Self-explanatory. :dd @@ -3375,6 +3914,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Fix ID for fix ave/chunk does not exist} :dt + +Self-explanatory. :dd + {Fix ID for fix ave/correlate does not exist} :dt Self-explanatory. :dd @@ -3395,6 +3938,10 @@ Self-explanatory. :dd Self-explanatory :dd +{Fix ID for fix vector does not exist} :dt + +Self-explanatory. :dd + {Fix ID for read_data does not exist} :dt Self-explanatory. :dd @@ -3407,11 +3954,6 @@ Self-explanatory. :dd Self-explanatory. :dd -{Fix SRD no-slip requires atom attribute torque} :dt - -This is because the SRD collisions will impart torque to the solute -particles. :dd - {Fix SRD: bad bin assignment for SRD advection} :dt Something has gone wrong in your SRD model; try using more @@ -3436,6 +3978,10 @@ to a larger value, and re-compile the code. :dd This should not happen unless your system has been setup incorrectly. :dd +{Fix adapt interface to this pair style not supported} :dt + +New coding for the pair style would need to be done. :dd + {Fix adapt kspace style does not exist} :dt Self-explanatory. :dd @@ -3496,15 +4042,50 @@ 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 missed timestep} :dt - -You cannot reset the timestep to a value beyond where the fix -expects to next perform averaging. :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/chunk compute does not calculate a per-atom array} :dt + +Self-explanatory. :dd + +{Fix ave/chunk compute does not calculate a per-atom vector} :dt + +Self-explanatory. :dd + +{Fix ave/chunk compute does not calculate per-atom values} :dt + +Self-explanatory. :dd + +{Fix ave/chunk compute vector is accessed out-of-range} :dt + +Self-explanatory. :dd + +{Fix ave/chunk does not use chunk/atom compute} :dt + +The specified conpute is not for a compute chunk/atom command. :dd + +{Fix ave/chunk fix does not calculate a per-atom array} :dt + +Self-explanatory. :dd + +{Fix ave/chunk fix does not calculate a per-atom vector} :dt + +Self-explanatory. :dd + +{Fix ave/chunk fix does not calculate per-atom values} :dt + +Self-explanatory. :dd + +{Fix ave/chunk fix vector is accessed out-of-range} :dt + +Self-explanatory. :dd + +{Fix ave/chunk variable is not atom-style variable} :dt + +Self-explanatory. :dd + {Fix ave/correlate compute does not calculate a scalar} :dt Self-explanatory. :dd @@ -3529,11 +4110,6 @@ Self-explanatory. :dd The index for the vector is out of bounds. :dd -{Fix ave/correlate missed timestep} :dt - -You cannot reset the timestep to a value beyond where the fix -expects to next perform averaging. :dd - {Fix ave/correlate variable is not equal-style variable} :dt Self-explanatory. :dd @@ -3651,11 +4227,6 @@ Self-explanatory. :dd All inputs in a single fix ave/histo command must be of the same style. :dd -{Fix ave/histo missed timestep} :dt - -You cannot reset the timestep to a value beyond where the fix -expects to next perform averaging. :dd - {Fix ave/spatial compute does not calculate a per-atom array} :dt Self-explanatory. :dd @@ -3692,11 +4263,6 @@ The index for the vector is out of bounds. :dd Self-explanatory. :dd -{Fix ave/spatial missed timestep} :dt - -You cannot reset the timestep to a value beyond where the fix -expects to next perform averaging. :dd - {Fix ave/spatial settings invalid with changing box size} :dt If the box size changes, only the units reduced option can be @@ -3740,6 +4306,10 @@ Self-explanatory. :dd The index for the vector is out of bounds. :dd +{Fix ave/time fix array cannot be variable length} :dt + +Self-explanatory. :dd + {Fix ave/time fix array is accessed out-of-range} :dt An index for the array is out of bounds. :dd @@ -3756,44 +4326,61 @@ Self-explanatory. :dd Self-explanatory. :dd +{Fix ave/time fix vector cannot be variable length} :dt + +Self-explanatory. :dd + {Fix ave/time fix vector is accessed out-of-range} :dt The index for the vector is out of bounds. :dd -{Fix ave/time missed timestep} :dt - -You cannot reset the timestep to a value beyond where the fix -expects to next perform averaging. :dd - {Fix ave/time variable is not equal-style variable} :dt Self-explanatory. :dd -{Fix balance string is invalid} :dt +{Fix balance rcb cannot be used with comm_style brick} :dt + +Comm_style tiled must be used instead. :dd + +{Fix balance shift string is invalid} :dt The string can only contain the characters "x", "y", or "z". :dd -{Fix balance string is invalid for 2d simulation} :dt +{Fix bond/break needs ghost atoms from further away} :dt -The string cannot contain the letter "z". :dd +This is because the fix needs to walk bonds to a certain distance to +acquire needed info, The comm_modify cutoff command can be used to +extend the communication range. :dd -{Fix bond/break requires special_bonds = 0,1,1} :dt +{Fix bond/create angle type is invalid} :dt -This is a restriction of the current fix bond/break implementation. :dd +Self-explanatory. :dd {Fix bond/create cutoff is longer than pairwise cutoff} :dt This is not allowed because bond creation is done using the pairwise neighbor list. :dd -{Fix bond/create requires special_bonds coul = 0,1,1} :dt +{Fix bond/create dihedral type is invalid} :dt Self-explanatory. :dd -{Fix bond/create requires special_bonds lj = 0,1,1} :dt +{Fix bond/create improper type is invalid} :dt Self-explanatory. :dd +{Fix bond/create induced too many angles/dihedrals/impropers per atom} :dt + +See the read_data command for info on setting the "extra angle per +atom", etc header values to allow for additional angles, etc to be +formed. :dd + +{Fix bond/create needs ghost atoms from further away} :dt + +This is because the fix needs to walk bonds to a certain distance to +acquire needed info, The comm_modify cutoff command can be used to +extend the communication range. :dd + {Fix bond/swap cannot use dihedral or improper styles} :dt These styles cannot be defined when using this fix. :dd @@ -3892,6 +4479,11 @@ This must be done by an external program in order to use this fix. :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/chunk not computed at compatible time} :dt + +Fixes generate their values on specific timesteps. Fix ave/chunk is +requesting a value on a non-allowed timestep. :dd + {Fix for fix ave/correlate not computed at compatible time} :dt Fixes generate their values on specific timesteps. Fix ave/correlate @@ -3917,41 +4509,52 @@ is requesting a value on a non-allowed timestep. :dd Fixes generate their values on specific timesteps. Fix store/state is requesting a value on a non-allowed timestep. :dd +{Fix for fix vector not computed at compatible time} :dt + +Fixes generate their values on specific timesteps. Fix vector is +requesting a value on a non-allowed timestep. :dd + {Fix freeze requires atom attribute torque} :dt The atom style defined does not have this attribute. :dd +{Fix gcmc and fix shake not using same molecule template ID} :dt + +Self-explanatory. :dd + {Fix gcmc cannot exchange individual atoms belonging to a molecule} :dt -This is an error since you should not delete only one atom of a molecule. -The user has specified atomic (non-molecular) gas exchanges, but an atom -belonging to a molecule could be deleted. :dd - -{Fix gcmc could not find any atoms in the user-supplied template molecule} :dt - -When using the molecule option with fix gcmc, the user must supply a -template molecule in the usual LAMMPS data file with its molecule id -specified in the fix gcmc command as the "type" of the exchanged gas. :dd +This is an error since you should not delete only one atom of a +molecule. The user has specified atomic (non-molecular) gas +exchanges, but an atom belonging to a molecule could be deleted. :dd {Fix gcmc does not (yet) work with atom_style template} :dt Self-explanatory. :dd -{Fix gcmc incompatible with given pair_style} :dt - -Some pair_styles do not provide single-atom energies, which are needed -by fix gcmc. :dd - -{Fix gcmc incorrect number of atoms per molecule} :dt - -The number of atoms in each gas molecule was not computed correctly. :dd - {Fix gcmc molecule command requires that atoms have molecule attributes} :dt -Should not choose the GCMC molecule feature if no molecules are being -simulated. The general molecule flag is off, but GCMC's molecule flag +Should not choose the gcmc molecule feature if no molecules are being +simulated. The general molecule flag is off, but gcmc's molecule flag is on. :dd +{Fix gcmc molecule must have atom types} :dt + +The defined molecule does not specify atom types. :dd + +{Fix gcmc molecule must have coordinates} :dt + +The defined molecule does not specify coordinates. :dd + +{Fix gcmc molecule template ID must be same as atom_style template ID} :dt + +When using atom_style template, you cannot insert molecules that are +not in that template. :dd + +{Fix gcmc ran out of available atom IDs} :dt + +See the setting for tagint in the src/lmptype.h file. :dd + {Fix gcmc ran out of available molecule IDs} :dt See the setting for tagint in the src/lmptype.h file. :dd @@ -3969,6 +4572,10 @@ such a region with the fix gcmc command. :dd Self-explanatory. :dd +{Fix gcmc shake fix does not exist} :dt + +Self-explanatory. :dd + {Fix gld c coefficients must be >= 0} :dt Self-explanatory. :dd @@ -4016,6 +4623,10 @@ heat to be invalid. :dd Fixes generate their values on specific timesteps. The variable is requesting the values on a non-allowed timestep. :dd +{Fix langevin angmom is not yet implemented with kokkos} :dt + +This option is not yet available. :dd + {Fix langevin angmom requires atom style ellipsoid} :dt Self-explanatory. :dd @@ -4024,6 +4635,10 @@ Self-explanatory. :dd This fix option cannot be used with point paritlces. :dd +{Fix langevin omega is not yet implemented with kokkos} :dt + +This option is not yet available. :dd + {Fix langevin omega requires atom style sphere} :dt Self-explanatory. :dd @@ -4189,6 +4804,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Fix pour insertion count per timestep is 0} :dt + +Self-explanatory. :dd + {Fix pour molecule must have atom types} :dt The defined molecule does not specify atom types. :dd @@ -4255,6 +4874,10 @@ Self-explanatory. :dd The name for an integer or floating-point vector must be unique. :dd +{Fix qeq has negative upper Taper radius cutoff} :dt + +Self-explanatory. :dd + {Fix qeq/comb group has no atoms} :dt Self-explanatory. :dd @@ -4263,6 +4886,60 @@ Self-explanatory. :dd An atom style with charge must be used to perform charge equilibration. :dd +{Fix qeq/dynamic group has no atoms} :dt + +Self-explanatory. :dd + +{Fix qeq/dynamic requires atom attribute q} :dt + +Self-explanatory. :dd + +{Fix qeq/point group has no atoms} :dt + +Self-explanatory. :dd + +{Fix qeq/point has insufficient QEq matrix size} :dt + +Occurs when number of neighbor atoms for an atom increased too much +during a run. Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and +recompile. :dd + +{Fix qeq/point requires atom attribute q} :dt + +Self-explanatory. :dd + +{Fix qeq/shielded group has no atoms} :dt + +Self-explanatory. :dd + +{Fix qeq/shielded has insufficient QEq matrix size} :dt + +Occurs when number of neighbor atoms for an atom increased too much +during a run. Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and +recompile. :dd + +{Fix qeq/shielded requires atom attribute q} :dt + +Self-explanatory. :dd + +{Fix qeq/slater could not extract params from pair coul/streitz} :dt + +This should not happen unless pair coul/streitz has been altered. :dd + +{Fix qeq/slater group has no atoms} :dt + +Self-explanatory. :dd + +{Fix qeq/slater has insufficient QEq matrix size} :dt + +Occurs when number of neighbor atoms for an atom increased too much +during a run. Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and +recompile. :dd + +{Fix qeq/slater requires atom attribute q} :dt + +Self-explanatory. :dd + {Fix reax/bonds numbonds > nsbmax_most} :dt The limit of the number of bonds expected by the ReaxFF force field @@ -4298,16 +4975,36 @@ Self-explanatory. :dd {Fix rigid npt/nph does not yet allow triclinic box} :dt -Self-explanatory. :dd +This is a current restriction in LAMMPS. :dd {Fix rigid npt/nph period must be > 0.0} :dt Self-explanatory. :dd +{Fix rigid npt/small t_chain should not be less than 1} :dt + +Self-explanatory. :dd + +{Fix rigid npt/small t_order must be 3 or 5} :dt + +Self-explanatory. :dd + {Fix rigid nvt/npt/nph damping parameters must be > 0.0} :dt Self-explanatory. :dd +{Fix rigid nvt/small t_chain should not be less than 1} :dt + +Self-explanatory. :dd + +{Fix rigid nvt/small t_iter should not be less than 1} :dt + +Self-explanatory. :dd + +{Fix rigid nvt/small t_order must be 3 or 5} :dt + +Self-explanatory. :dd + {Fix rigid xy torque cannot be on for 2d simulation} :dt Self-explanatory. :dd @@ -4324,6 +5021,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Fix rigid/npt/small period must be > 0.0} :dt + +Self-explanatory. :dd + {Fix rigid/nvt period must be > 0.0} :dt Self-explanatory. :dd @@ -4332,6 +5033,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Fix rigid/nvt/small period must be > 0.0} :dt + +Self-explanatory. :dd + {Fix rigid/small atom has non-zero image flag in a non-periodic dimension} :dt Image flags for non-periodic dimensions should not be set. :dd @@ -4348,6 +5053,18 @@ The defined molecule does not specify atom types. :dd The defined molecule does not specify coordinates. :dd +{Fix rigid/small npt/nph period must be > 0.0} :dt + +Self-explanatory. :dd + +{Fix rigid/small nvt/npt/nph damping parameters must be > 0.0} :dt + +Self-explanatory. :dd + +{Fix rigid/small nvt/npt/nph dilate group ID does not exist} :dt + +Self-explanatory. :dd + {Fix rigid/small requires an atom map, see atom_modify} :dt Self-explanatory. :dd @@ -4374,10 +5091,19 @@ The defined molecule does not specify SHAKE information. :dd Self-explanatory. :dd +{Fix srd can only currently be used with comm_style brick} :dt + +This is a current restriction in LAMMPS. :dd + {Fix srd lamda must be >= 0.6 of SRD grid size} :dt This is a requirement for accuracy reasons. :dd +{Fix srd no-slip requires atom attribute torque} :dt + +This is because the SRD collisions will impart torque to the solute +particles. :dd + {Fix srd requires SRD particles all have same mass} :dt Self-explanatory. :dd @@ -4440,10 +5166,30 @@ Self-explanatory. :dd Self-explanatory. :dd +{Fix temp/csvr is not compatible with fix shake} :dt + +These two commands cannot currently be used toghether. :dd + +{Fix temp/csvr variable returned negative temperature} :dt + +Self-explanatory. :dd + {Fix temp/rescale variable returned negative temperature} :dt Self-explanatory. :dd +{Fix tfmc displacement length must be > 0} :dt + +Self-explanatory. :dd + +{Fix tfmc is not compatible with fix shake} :dt + +These two commands cannot currently be used together. :dd + +{Fix tfmc temperature must be > 0} :dt + +Self-explanatory. :dd + {Fix thermal/conductivity swap value must be positive} :dt Self-explanatory. :dd @@ -4486,10 +5232,10 @@ Self-explanatory. :dd Self-explanatory. :dd -{Fix used in compute atom/molecule not computed at compatible time} :dt +{Fix used in compute chunk/atom not computed at compatible time} :dt -The fix must produce per-atom quantities on timesteps that the compute -needs them. :dd +The chunk/atom compute cannot query the output of the fix on a timestep +it is needed. :dd {Fix used in compute reduce not computed at compatible time} :dt @@ -4501,6 +5247,39 @@ requesting a value on a non-allowed timestep. :dd Fixes generate their values on specific timesteps. Compute slice is requesting a value on a non-allowed timestep. :dd +{Fix vector cannot set output array intensive/extensive from these inputs} :dt + +The inputs to the command have conflicting intensive/extensive attributes. +You need to use more than one fix vector command. :dd + +{Fix vector compute does not calculate a scalar} :dt + +Self-explanatory. :dd + +{Fix vector compute does not calculate a vector} :dt + +Self-explanatory. :dd + +{Fix vector compute vector is accessed out-of-range} :dt + +Self-explanatory. :dd + +{Fix vector fix does not calculate a scalar} :dt + +Self-explanatory. :dd + +{Fix vector fix does not calculate a vector} :dt + +Self-explanatory. :dd + +{Fix vector fix vector is accessed out-of-range} :dt + +Self-explanatory. :dd + +{Fix vector variable is not equal-style variable} :dt + +Self-explanatory. :dd + {Fix viscosity swap value must be positive} :dt Self-explanatory. :dd @@ -4580,6 +5359,10 @@ the host. See the package command. :dd See the package gpu command. :dd +{Ghost velocity forward comm not yet implemented with Kokkos} :dt + +This is a current restriction. :dd + {Gmask function in equal-style variable formula} :dt Gmask is per-atom operation. :dd @@ -4608,11 +5391,27 @@ A group ID used in the group command does not exist. :dd Self-explanatory. :dd +{Group all cannot be made dynamic} :dt + +This operation is not allowed. :dd + {Group command before simulation box is defined} :dt The group command cannot be used before a read_data, read_restart, or create_box command. :dd +{Group dynamic cannot reference itself} :dt + +Self-explanatory. :dd + +{Group dynamic parent group cannot be dynamic} :dt + +Self-explanatory. :dd + +{Group dynamic parent group does not exist} :dt + +Self-explanatory. :dd + {Group region ID does not exist} :dt A region ID used in the group command does not exist. :dd @@ -4648,11 +5447,32 @@ invalid. :dd One or more of the coefficients defined in the potential file is invalid. :dd +{Illegal compute voronoi/atom command (occupation and (surface or edges))} :dt + +Self-explanatory. :dd + +{Illegal coul/streitz parameter} :dt + +One or more of the coefficients defined in the potential file is +invalid. :dd + +{Illegal dump_modify sfactor value (must be > 0.0)} :dt + +Self-explanatory. :dd + +{Illegal dump_modify tfactor value (must be > 0.0)} :dt + +Self-explanatory. :dd + {Illegal fix gcmc gas mass <= 0} :dt The computed mass of the designated gas molecule or atom type was less than or equal to zero. :dd +{Illegal fix tfmc random seed} :dt + +Seeds can only be nonzero positive integers. :dd + {Illegal fix wall/piston velocity} :dt The piston velocity must be positive. :dd @@ -4710,6 +5530,13 @@ missing on this processor. Typically this is because the pairwise cutoff is set too short or the improper has blown apart and an atom is too far away. :dd +{Improper atoms missing on proc %d at step %ld} :dt + +One or more of 4 atoms needed to compute a particular improper are +missing on this processor. Typically this is because the pairwise +cutoff is set too short or the improper has blown apart and an atom is +too far away. :dd + {Improper coeff for hybrid has invalid style} :dt Improper style hybrid uses another improper style as one of its @@ -4761,6 +5588,10 @@ definitions. :dd The data file header lists improper but no improper types. :dd +{Incomplete use of variables in create_atoms command} :dt + +The var and set options must be used together. :dd + {Inconsistent iparam/jparam values in fix bond/create command} :dt If itype and jtype are the same, then their maxbond and newtype @@ -4776,6 +5607,11 @@ center point which is the atom coordinate. :dd The centroid of the triangle as defined by the corner points is not the atom coordinate. :dd +{Inconsistent use of finite-size particles by molecule template molecules} :dt + +Not all of the molecules define a radius for their constituent +particles. :dd + {Incorrect # of floating-point values in Bodies section of data file} :dt See doc page for body style. :dd @@ -4789,6 +5625,10 @@ See doc page for body style. :dd A section of the data file being read by fix property/atom does not have the correct number of values per line. :dd +{Incorrect SNAP parameter file} :dt + +The file cannot be parsed correctly, check its internal syntax. :dd + {Incorrect args for angle coefficients} :dt Self-explanatory. Check the input script or data file. :dd @@ -4867,6 +5707,14 @@ Incorrect number of words per line in the potential file. :dd Incorrect number of words per line in the potential file. :dd +{Incorrect format in SNAP coefficient file} :dt + +Incorrect number of words per line in the coefficient file. :dd + +{Incorrect format in SNAP parameter file} :dt + +Incorrect number of words per line in the parameter file. :dd + {Incorrect format in Stillinger-Weber potential file} :dt Incorrect number of words per line in the potential file. :dd @@ -4879,6 +5727,10 @@ Format of file read by fix tmd command is incorrect. :dd Incorrect number of words per line in the potential file. :dd +{Incorrect format in coul/streitz potential file} :dt + +Incorrect number of words per line in the potential file. :dd + {Incorrect format in nb3b/harmonic potential file} :dt Incorrect number of words per line in the potential file. :dd @@ -4973,6 +5825,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Invalid Kokkos command-line args} :dt + +Self-explanatory. See Section 2.7 of the manual for details. :dd + {Invalid LAMMPS restart file} :dt The file does not appear to be a LAMMPS restart file since @@ -4983,10 +5839,6 @@ it doesn't contain the correct magic string at the beginning. :dd There is a mis-match between LAMMPS atom types and the elements listed in the ReaxFF force field file. :dd -{Invalid angle style} :dt - -The choice of angle style is unknown. :dd - {Invalid angle table length} :dt Length must be 2 or greater. :dd @@ -5008,6 +5860,11 @@ Self-explanatory. :dd "NULL" is only supported in pair_coeff calls when using pair hybrid :dd +{Invalid argument to factorial %d} :dt + +N must be >= 0 and <= 167, otherwise the factorial result is too +large. :dd + {Invalid atom ID in %s section of data file} :dt An atom in a section of the data file being read by fix property/atom @@ -5088,10 +5945,6 @@ Mass specified in fix shake command must be > 0.0. :dd Masses must be > 0.0. :dd -{Invalid atom style} :dt - -The choice of atom style is unknown. :dd - {Invalid atom type in Atoms section of data file} :dt Atom types must range from 1 to specified # of types. :dd @@ -5108,6 +5961,10 @@ specified in the create_atoms command, as an offset. The final value for each atom must be between 1 to N, where N is the number of atom types. :dd +{Invalid atom type in fix atom/swap command} :dt + +The atom type specified in the atom/swap command does not exist. :dd + {Invalid atom type in fix bond/create command} :dt Self-explanatory. :dd @@ -5125,7 +5982,11 @@ types. :dd {Invalid atom type in fix gcmc command} :dt -The atom type specified in the GCMC command does not exist. :dd +The atom type specified in the gcmc command does not exist. :dd + +{Invalid atom type in fix gcmc mol command} :dt + +Self-explanatory. :dd {Invalid atom type in fix pour command} :dt @@ -5190,18 +6051,18 @@ The basis index must be between 1 to N where N is the number of basis atoms in the lattice. The type index must be between 1 to N where N is the number of atom types. :dd +{Invalid bin bounds in compute chunk/atom} :dt + +The lo/hi values are inconsistent. :dd + +{Invalid bin bounds in fix ave/spatial} :dt + +The lo/hi values are inconsistent. :dd + {Invalid body nparticle command} :dt Arguments in atom-style command are not correct. :dd -{Invalid body style} :dt - -The choice of body style is unknown. :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 @@ -5215,6 +6076,10 @@ types. :dd Self-explanatory. :dd +{Invalid bond type in create_bonds command} :dt + +Self-explanatory. :dd + {Invalid bond type in fix bond/break command} :dt Self-explanatory. :dd @@ -5250,16 +6115,16 @@ the command you are using to launch LAMMPS. :dd The compute is not recognized. :dd -{Invalid compute style} :dt +{Invalid create_atoms rotation vector for 2d model} :dt -Self-explanatory. :dd +The rotation vector can only have a z component. :dd {Invalid custom OpenCL parameter string.} :dt There are not enough or too many parameters in the custom string for package GPU. :dd -{Invalid cutoff in communicate command} :dt +{Invalid cutoff in comm_modify command} :dt Specified cutoff must be >= 0.0. :dd @@ -5367,10 +6232,6 @@ Density must be > 0.0. :dd Self-explanatory. :dd -{Invalid dihedral style} :dt - -The choice of dihedral style is unknown. :dd - {Invalid dihedral type in Dihedrals section of data file} :dt Dihedral type must be positive integer and within range of specified @@ -5424,14 +6285,6 @@ Zoom value must be > 0.0. :dd The file produced by dump movie cannot be binary or compressed and must be a single file for a single processor. :dd -{Invalid dump reader style} :dt - -Self-explanatory. :dd - -{Invalid dump style} :dt - -The choice of dump style is unknown. :dd - {Invalid dump xtc filename} :dt Filenames used with the dump xtc style cannot be binary or compressed @@ -5492,6 +6345,10 @@ The z component of pressure cannot be controlled for a 2d model. :dd Settings for coupled dimensions must be the same. :dd +{Invalid fix qeq parameter file} :dt + +Element index > number of atom types. :dd + {Invalid fix rigid npt/nph command for a 2d simulation} :dt Cannot control z dimension in a 2d model. :dd @@ -5501,13 +6358,14 @@ Cannot control z dimension in a 2d model. :dd If multiple dimensions are coupled, those dimensions must be specified. :dd -{Invalid fix rigid npt/nph pressure settings} :dt +{Invalid fix rigid/small npt/nph command for a 2d simulation} :dt -Settings for coupled dimensions must be the same. :dd +Cannot control z dimension in a 2d model. :dd -{Invalid fix style} :dt +{Invalid fix rigid/small npt/nph command pressure settings} :dt -The choice of fix style is unknown. :dd +If multiple dimensions are coupled, those dimensions must be +specified. :dd {Invalid flag in force field section of restart file} :dt @@ -5542,7 +6400,7 @@ A group ID used in the neigh_modify command does not exist. :dd Group function is not recognized. :dd -{Invalid group in communicate command} :dt +{Invalid group in comm_modify command} :dt Self-explanatory. :dd @@ -5554,10 +6412,6 @@ Up vector cannot be (0,0,0). :dd Syntax of immediate value is incorrect. :dd -{Invalid improper style} :dt - -The choice of improper style is unknown. :dd - {Invalid improper type in Impropers section of data file} :dt Improper type must be positive integer and within range of specified @@ -5607,11 +6461,11 @@ Self-explanatory. :dd Self-explanatory. :dd -{Invalid keyword in compute property/local command} :dt +{Invalid keyword in compute property/chunk command} :dt Self-explanatory. :dd -{Invalid keyword in compute property/molecule command} :dt +{Invalid keyword in compute property/local command} :dt Self-explanatory. :dd @@ -5623,14 +6477,6 @@ Self-explanatory. :dd Keyword used in list of table parameters is not recognized. :dd -{Invalid keyword in thermo_style custom command} :dt - -One or more specified keywords are not recognized. :dd - -{Invalid kspace style} :dt - -The choice of kspace style is unknown. :dd - {Invalid length in set command} :dt Self-explanatory. :dd @@ -5667,10 +6513,6 @@ obey certain rules. E.g. bonds cannot be compute less frequently than angles, pairwise forces cannot be computed less frequently than kspace, etc. :dd -{Invalid pair style} :dt - -The choice of pair style is unknown. :dd - {Invalid pair table cutoff} :dt Cutoffs in pair_coeff command are not valid with read-in pair table. :dd @@ -5679,11 +6521,25 @@ Cutoffs in pair_coeff command are not valid with read-in pair table. :dd Length of read-in pair table is invalid :dd +{Invalid param file for fix qeq/shielded} :dt + +Invalid value of gamma. :dd + +{Invalid param file for fix qeq/slater} :dt + +Zeta value is 0.0. :dd + {Invalid partitions in processors part command} :dt Valid partitions are numbered 1 to N and the sender and receiver cannot be the same partition. :dd +{Invalid python command} :dt + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. :dd + {Invalid radius in Atoms section of data file} :dt Radius must be >= 0.0. :dd @@ -5696,10 +6552,6 @@ Random number seed must be > 0. :dd Random number seed must be > 0. :dd -{Invalid region style} :dt - -The choice of region style is unknown. :dd - {Invalid replace values in compute reduce} :dt Self-explanatory. :dd @@ -5812,6 +6664,36 @@ The keyword is not recognized. :dd For 3-body potentials on the GPU, the threads_per_atom setting cannot be greater than 4 for NVIDIA GPUs. :dd +{Invalid timestep reset for fix ave/atom} :dt + +Resetting the timestep has invalidated the sequence of timesteps this +fix needs to process. :dd + +{Invalid timestep reset for fix ave/chunk} :dt + +Resetting the timestep has invalidated the sequence of timesteps this +fix needs to process. :dd + +{Invalid timestep reset for fix ave/correlate} :dt + +Resetting the timestep has invalidated the sequence of timesteps this +fix needs to process. :dd + +{Invalid timestep reset for fix ave/histo} :dt + +Resetting the timestep has invalidated the sequence of timesteps this +fix needs to process. :dd + +{Invalid timestep reset for fix ave/spatial} :dt + +Resetting the timestep has invalidated the sequence of timesteps this +fix needs to process. :dd + +{Invalid timestep reset for fix ave/time} :dt + +Resetting the timestep has invalidated the sequence of timesteps this +fix needs to process. :dd + {Invalid tmax in tad command} :dt The value must be greater than 0.0. :dd @@ -5900,6 +6782,14 @@ This should not happen. It likely indicates a bug in the KIM implementation of the interatomic potential where it is requesting neighbors incorrectly. :dd +{KOKKOS package does not yet support comm_style tiled} :dt + +Self-explanatory. :dd + +{KOKKOS package requires a kokkos enabled atom_style} :dt + +Self-explanatory. :dd + {KSpace accuracy must be > 0} :dt The kspace accuracy designated in the input must be greater than zero. :dd @@ -5928,8 +6818,8 @@ Cannot use kspace_modify command until a kspace style is set. :dd {KSpace style is incompatible with Pair style} :dt -Setting a kspace style requires that a pair style with a long-range -Coulombic or dispersion component be used. :dd +Setting a kspace style requires that a pair style with matching +long-range Coulombic or dispersion components be used. :dd {Keyword %s in MEAM parameter file not recognized} :dt @@ -5951,15 +6841,15 @@ Self-explanatory. :dd The atom style defined does not have these attributes. :dd -{Kspace style with selected options requires atom attribute q} :dt - -The atom style defined does not have these attributes. -Change the atom style or switch of the coulomb solver. :dd - {Kspace_modify eigtol must be smaller than one} :dt Self-explanatory. :dd +{LAMMPS is not built with Python embedded} :dt + +This is done by including the PYTHON package before LAMMPS is built. +This is required to use python-style variables. :dd + {LAMMPS unit_style lj not supported by KIM models} :dt Self-explanatory. Check the input script or data file. :dd @@ -6029,6 +6919,10 @@ The size of the MPI datatype does not match the size of a bigint. :dd The size of the MPI datatype does not match the size of a tagint. :dd +{MSM can only currently be used with comm_style brick} :dt + +This is a current restriction in LAMMPS. :dd + {MSM grid is too large} :dt The global MSM grid is larger than OFFSET in one or more dimensions. @@ -6088,29 +6982,10 @@ formula. :dd Self-explanatory. :dd -{Molecule count changed in compute atom/molecule} :dt +{Molecule IDs too large for compute chunk/atom} :dt -Number of molecules must remain constant over time. :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 inertia/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 +The IDs must not be larger than can be stored in a 32-bit integer +since chunk IDs are 32-bit integers. :dd {Molecule file has angles but no nangles setting} :dt @@ -6120,6 +6995,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Molecule file has bonds but no special flags} :dt + +Self-explanatory. :dd + {Molecule file has dihedrals but no ndihedrals setting} :dt Self-explanatory. :dd @@ -6172,6 +7051,10 @@ Self-explantory. :dd Self-explanatory. :dd +{Molecule template ID for fix gcmc does not exist} :dt + +Self-explanatory. :dd + {Molecule template ID for fix pour does not exist} :dt Self-explanatory. :dd @@ -6332,6 +7215,11 @@ section. :dd Cannot use just the inner or outer option with respa without using the other. :dd +{Must set number of threads via package omp command} :dt + +Because you are using the USER-OMP package, set the number of threads +via its settings, not by the pair_style snap nthreads setting. :dd + {Must shrink-wrap piston boundary} :dt The boundary style of the face where the piston is applied must be of @@ -6345,6 +7233,31 @@ The region keyword must be specified with this fix. :dd Self-explanatory. :dd +{Must specify at least 2 types in fix atom/swap command} :dt + +Self-explanatory. :dd + +{Must use 'kspace_modify pressure/scalar no' for rRESPA with kspace_style MSM} :dt + +The kspace scalar pressure option cannot (yet) be used with rRESPA. :dd + +{Must use 'kspace_modify pressure/scalar no' for tensor components with kspace_style msm} :dt + +Otherwise MSM will compute only a scalar pressure. See the kspace_modify +command for details on this setting. :dd + +{Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM} :dt + +The kspace scalar pressure option cannot be used to obtain per-atom virial. :dd + +{Must use 'kspace_modify pressure/scalar no' with GPU MSM Pair styles} :dt + +The kspace scalar pressure option is not (yet) compatible with GPU MSM Pair styles. :dd + +{Must use 'kspace_modify pressure/scalar no' with kspace_style msm/cg} :dt + +The kspace scalar pressure option is not compatible with kspace_style msm/cg. :dd + {Must use -in switch with multiple partitions} :dt A multi-partition simulation cannot read the input script from stdin. @@ -6376,6 +7289,10 @@ Self-explanatory. :dd TIP4P potentials assume angles in water are constrained by a fix shake command. :dd +{Must use atom map style array with Kokkos} :dt + +See the atom_modify map command. :dd + {Must use atom style with molecule IDs with fix bond/swap} :dt Self-explanatory. :dd @@ -6410,6 +7327,10 @@ Self-explanatory. :dd The ramp keyword can only be used for piston applied to face zlo. :dd +{Need ntypes-1 delta_mu values in fix atom/swap command} :dt + +Self-explanatory. :dd + {Needed bonus data not in data file} :dt Some atom styles require bonus data. See the read_data doc page for @@ -6464,6 +7385,11 @@ This is required to prevent wasting too much memory. :dd See the setting for tagint in the src/lmptype.h file. :dd +{New bond exceeded bonds per atom in create_bonds} :dt + +See the read_data command for info on setting the "extra bond per +atom" header value to allow for additional bonds to be formed. :dd + {New bond exceeded bonds per atom in fix bond/create} :dt See the read_data command for info on setting the "extra bond per @@ -6562,6 +7488,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{No input values for fix ave/spatial} :dt + +Self-explanatory. :dd + {No lines allowed with this atom style} :dt Self-explanatory. Check data file. :dd @@ -6585,6 +7515,10 @@ because this info if inferred from the molecule templates. :dd Self-explanatory. :dd +{No pair coul/streitz for fix qeq/slater} :dt + +These commands must be used together. :dd + {No pair hbond/dreiding coefficients set} :dt Self-explanatory. :dd @@ -6618,6 +7552,10 @@ Self-explantory. :dd Swap frequency in temper command must evenly divide the total # of timesteps. :dd +{Non-numeric box dimensions - simulation unstable} :dt + +The box size has apparently blown up. :dd + {Not all atom IDs are 0} :dt Either all atoms IDs must be zero or none of them. :dd @@ -6626,6 +7564,10 @@ Either all atoms IDs must be zero or none of them. :dd Self-explanatory. :dd +{Number of core atoms != number of shell atoms} :dt + +There must be a one-to-one pairing of core and shell atoms. :dd + {Numeric index is out of bounds} :dt A command with an argument that specifies an integer or range of @@ -6642,6 +7584,10 @@ contain the same atom. :dd Any rigid body defined by the fix rigid command must contain 2 or more atoms. :dd +{Only 2 types allowed when not using semi-grand in fix atom/swap command} :dt + +Self-explanatory. :dd + {Only one cut-off allowed when requesting all long} :dt Self-explanatory. :dd @@ -6702,6 +7648,11 @@ outside a processor's sub-domain or even the entire simulation box. This indicates bad physics, e.g. due to highly overlapping atoms, too large a timestep, etc. :dd +{Overflow of allocated fix vector storage} :dt + +This should not normally happen if the fix correctly calculated +how long the vector will grow to. Contact the developers. :dd + {Overlapping large/large in pair colloid} :dt This potential is infinite when there is an overlap. :dd @@ -6715,6 +7666,10 @@ This potential is infinite when there is an overlap. :dd NPT/NPH fix must be defined in input script after all poems fixes, else the fix contribution to the pressure virial is incorrect. :dd +{PPPM can only currently be used with comm_style brick} :dt + +This is a current restriction in LAMMPS. :dd + {PPPM grid is too large} :dt The global PPPM grid is larger than OFFSET in one or more dimensions. @@ -6734,11 +7689,6 @@ kspace_modify minorder command. :dd This is a limitation of the PPPM implementation in LAMMPS. :dd -{PPPM order has been reduced to 0} :dt - -The auto-adjust of the order failed. You will need to -set the grid size and order directly via kspace_modify. :dd - {PPPMDisp Coulomb grid is too large} :dt The global PPPM grid is larger than OFFSET in one or more dimensions. @@ -6751,6 +7701,10 @@ The global PPPM grid is larger than OFFSET in one or more dimensions. OFFSET is currently set to 4096. You likely need to decrease the requested accuracy. :dd +{PPPMDisp can only currently be used with comm_style brick} :dt + +This is a current restriction in LAMMPS. :dd + {PPPMDisp coulomb order cannot be greater than %d} :dt This is a limitation of the PPPM implementation in LAMMPS. :dd @@ -6777,11 +7731,32 @@ Self-explanatory. :dd The package command cannot be used afer a read_data, read_restart, or create_box command. :dd -{Package cuda command without USER-CUDA installed} :dt +{Package cuda command without USER-CUDA package enabled} :dt The USER-CUDA package must be installed via "make yes-user-cuda" +before LAMMPS is built, and the "-c on" must be used to enable the +package. :dd + +{Package gpu command without GPU package installed} :dt + +The GPU package must be installed via "make yes-gpu" before LAMMPS is +built. :dd + +{Package intel command without USER-INTEL package installed} :dt + +The USER-INTEL package must be installed via "make yes-user-intel" before LAMMPS is built. :dd +{Package kokkos command without KOKKOS package enabled} :dt + +The KOKKOS package must be installed via "make yes-kokkos" before +LAMMPS is built, and the "-k on" must be used to enable the package. :dd + +{Package omp command without USER-OMP package installed} :dt + +The USER-OMP package must be installed via "make yes-user-omp" before +LAMMPS is built. :dd + {Pair body requires atom style body} :dt Self-explanatory. :dd @@ -7030,11 +8005,11 @@ potential. :dd {Pair style COMB3 requires atom IDs} :dt -This is a requirement to use this potential. :dd +This is a requirement to use the COMB3 potential. :dd {Pair style COMB3 requires atom attribute q} :dt -The atom style defined does not have this attribute. :dd +Self-explanatory. :dd {Pair style COMB3 requires newton pair on} :dt @@ -7055,6 +8030,11 @@ potential. :dd See the newton command. This is a restriction to use the MEAM potential. :dd +{Pair style SNAP requires newton pair on} :dt + +See the newton command. This is a restriction to use the SNAP +potential. :dd + {Pair style Stillinger-Weber requires atom IDs} :dt This is a requirement to use the SW potential. :dd @@ -7110,6 +8090,14 @@ The atom style defined does not have this attribute. :dd The atom style defined does not have these attributes. :dd +{Pair style coul/cut/gpu requires atom attribute q} :dt + +The atom style defined does not have this attribute. :dd + +{Pair style coul/debye/gpu requires atom attribute q} :dt + +The atom style defined does not have this attribute. :dd + {Pair style coul/dsf requires atom attribute q} :dt The atom style defined does not have this attribute. :dd @@ -7122,6 +8110,10 @@ The atom style defined does not have this attribute. :dd The atom style defined does not have these attributes. :dd +{Pair style coul/streitz requires atom attribute q} :dt + +Self-explanatory. :dd + {Pair style does not have extra field requested by compute pair/local} :dt The pair style does not support the pN value requested by the compute @@ -7191,10 +8183,9 @@ Self-explanatory. :dd Self-explanatory. :dd -{Pair style is incompatible with KSpace style} :dt +{Pair style is incompatible with TIP4P KSpace style} :dt -If a pair style with a long-range Coulombic component is selected, -then a kspace style must also be used. :dd +The pair style does not have the requires TIP4P settings. :dd {Pair style lj/charmm/coul/charmm requires atom attribute q} :dt @@ -7248,10 +8239,6 @@ The atom style defined does not have this attribute. :dd The atom style defined does not have this attribute. :dd -{Pair style lj/cut/coul/msm requires atom attribute q} :dt - -The atom style defined does not have this attribute. :dd - {Pair style lj/cut/tip4p/cut requires atom IDs} :dt This is a requirement to use this potential. :dd @@ -7325,6 +8312,10 @@ Self-explanatory. :dd This is a requirement to use the ReaxFF potential. :dd +{Pair style reax requires atom attribute q} :dt + +The atom style defined does not have this attribute. :dd + {Pair style reax requires newton pair on} :dt This is a requirement to use the ReaxFF potential. :dd @@ -7333,7 +8324,7 @@ This is a requirement to use the ReaxFF potential. :dd No kspace style is defined. :dd -{Pair style requres a KSpace style} :dt +{Pair style requires use of kspace_style ewald/disp} :dt Self-explanatory. :dd @@ -7467,13 +8458,11 @@ A compute for potential energy must be defined. :dd {Potential file has duplicate entry} :dt -The potential file for a SW or Tersoff potential has more than -one entry for the same 3 ordered elements. :dd +The potential file has more than one entry for the same element. :dd {Potential file is missing an entry} :dt -The potential file for a SW or Tersoff potential does not have a -needed entry. :dd +The potential file does not have a needed entry. :dd {Power by 0 in variable formula} :dt @@ -7530,6 +8519,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Pressure control must be used with fix nph/small} :dt + +Self-explanatory. :dd + {Pressure control must be used with fix nph/sphere} :dt Self-explanatory. :dd @@ -7555,7 +8548,7 @@ Self-explanatory. :dd Self-explanatory. :dd -{Processor partitions are inconsistent} :dt +{Processor partitions do not match number of allocated processors} :dt The total number of processors in all partitions must match the number of processors LAMMPS is running on. :dd @@ -7588,19 +8581,77 @@ Self-explanatory. :dd Self-explanatory. :dd +{Python function evaluation failed} :dt + +The Python function did not run succesfully and/or did not return a +value (if it is supposed to return a value). This is probably due to +some error condition in the function. :dd + +{Python function is not callable} :dt + +The provided Python code was run successfully, but it not +define a callable function with the required name. :dd + +{Python invoke of undefined function} :dt + +Cannot invoke a function that has not been previously defined. :dd + +{Python variable does not match Python function} :dt + +This matching is defined by the python-style variable and the python +command. :dd + +{Python variable has no function} :dt + +No python command was used to define the function associated with the +python-style variable. :dd + +{QEQ with 'newton pair off' not supported} :dt + +See the newton command. This is a restriction to use the QEQ fixes. :dd + {R0 < 0 for fix spring command} :dt Equilibrium spring length is invalid. :dd +{RATTLE coordinate constraints are not satisfied up to desired tolerance} :dt + +Self-explanatory. :dd + +{RATTLE determinant = 0.0} :dt + +The determinant of the matrix being solved for a single cluster +specified by the fix rattle command is numerically invalid. :dd + +{RATTLE failed} :dt + +Certain constraints were not satisfied. :dd + +{RATTLE velocity constraints are not satisfied up to desired tolerance} :dt + +Self-explanatory. :dd + {Read dump of atom property that isn't allocated} :dt Self-explanatory. :dd +{Read rerun dump file timestep > specified stop} :dt + +Self-explanatory. :dd + {Read restart MPI-IO input not allowed with % in filename} :dt This is because a % signifies one file per processor and MPI-IO creates one large file for all processors. :dd +{Read_data shrink wrap did not assign all atoms correctly} :dt + +This is typically because the box-size specified in the data file is +large compared to the actual extent of atoms in a shrink-wrapped +dimension. When LAMMPS shrink-wraps the box atoms will be lost if the +processor they are re-assigned to is too far away. Choose a box +size closer to the actual extent of the atoms. :dd + {Read_dump command before simulation box is defined} :dt The read_dump command cannot be used before a read_data, read_restart, @@ -7637,6 +8688,10 @@ library and re-build LAMMPS. :dd Cannot specify a partition to be a receiver twice. :dd +{Region ID for compute chunk/atom does not exist} :dt + +Self-explanatory. :dd + {Region ID for compute reduce/region does not exist} :dt Self-explanatory. :dd @@ -7653,6 +8708,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Region ID for fix atom/swap does not exist} :dt + +Self-explanatory. :dd + {Region ID for fix ave/spatial does not exist} :dt Self-explanatory. :dd @@ -7689,6 +8748,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Region ID for group dynamic does not exist} :dt + +Self-explanatory. :dd + {Region ID in variable formula does not exist} :dt Self-explanatory. :dd @@ -7697,6 +8760,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Region for fix oneway does not exist} :dt + +Self-explanatory. :dd + {Region intersect region ID does not exist} :dt Self-explanatory. :dd @@ -7736,6 +8803,11 @@ See the setting for tagint in the src/lmptype.h file. :dd See the setting for bigint in the src/lmptype.h file. :dd +{Required border comm not yet implemented with Kokkos} :dt + +There are various limitations in the communication options supported +by Kokkos. :dd + {Rerun command before simulation box is defined} :dt The rerun command cannot be used before a read_data, read_restart, or @@ -7745,7 +8817,7 @@ create_box command. :dd Self-explanatory. :dd -{Resetting timestep is not allowed with fix move} :dt +{Resetting timestep size is not allowed with fix move} :dt This is because fix move is moving atoms based on elapsed time. :dd @@ -7895,6 +8967,11 @@ keyword if you want this message to be an error vs warning. :dd See the inside keyword if you want this message to be an error vs warning. :dd +{SRD particle %d started inside wall %d on step %ld bounce %d} :dt + +See the inside keyword if you want this message to be an error vs +warning. :dd + {Same dimension twice in fix ave/spatial} :dt Self-explanatory. :dd @@ -7989,6 +9066,12 @@ It has to be the size of an integer. :dd Smallint stored in restart file is not consistent with LAMMPS version you are running. :dd +{Special list size exceeded in fix bond/create} :dt + +See the read_data command for info on setting the "extra special per +atom" header value to allow for additional special values to be +stored. :dd + {Specified processors != physical processors} :dt The 3d grid of processors defined by the processors command does not @@ -8060,6 +9143,14 @@ Tagint must be as large or larger than smallint. :dd Format of tagint stored in restart file is not consistent with LAMMPS version you are running. See the settings in src/lmptype.h :dd +{Target pressure for fix rigid/nph cannot be < 0.0} :dt + +Self-explanatory. :dd + +{Target pressure for fix rigid/npt/small cannot be < 0.0} :dt + +Self-explanatory. :dd + {Target temperature for fix nvt/npt/nph cannot be 0.0} :dt Self-explanatory. :dd @@ -8068,10 +9159,18 @@ Self-explanatory. :dd Self-explanatory. :dd +{Target temperature for fix rigid/npt/small cannot be 0.0} :dt + +Self-explanatory. :dd + {Target temperature for fix rigid/nvt cannot be 0.0} :dt Self-explanatory. :dd +{Target temperature for fix rigid/nvt/small cannot be 0.0} :dt + +Self-explanatory. :dd + {Temper command before simulation box is defined} :dt The temper command cannot be used before a read_data, read_restart, or @@ -8101,6 +9200,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Temperature ID for fix temp/csvr does not exist} :dt + +Self-explanatory. :dd + {Temperature ID for fix temp/rescale does not exist} :dt Self-explanatory. :dd @@ -8149,6 +9252,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Temperature control must not be used with fix nph/small} :dt + +Self-explanatory. :dd + {Temperature for fix nvt/sllod does not have a bias} :dt The specified compute must compute temperature with a bias. :dd @@ -8261,6 +9368,10 @@ is not computing this quantity. :dd Cannot use thermo_modify to set this parameter since the thermo_style is not computing this quantity. :dd +{Thermo_modify every variable returned a bad timestep} :dt + +The returned timestep is less than or equal to the current timestep. :dd + {Thermo_modify int format does not contain d character} :dt Self-explanatory. :dd @@ -8313,10 +9424,19 @@ The timestep must fit in a 32-bit integer to use this dump style. :dd Table size specified via pair_modify command does not work with your machine's floating point representation. :dd +{Too many -pk arguments in command line} :dt + +The string formed by concatenating the arguments is too long. Use a +package command in the input script instead. :dd + {Too many MSM grid levels} :dt The max number of MSM grid levels is hardwired to 10. :dd +{Too many args in variable function} :dt + +More args are used than any variable function allows. :dd + {Too many atom pairs for pair bop} :dt The number of atomic pairs exceeds the expected number. Check your @@ -8383,10 +9503,6 @@ machine's floating point representation. :dd The fix shake command cannot list more masses than there are atom types. :dd -{Too many molecules for compute} :dt - -The limit is 2^31 = ~2 billion molecules. :dd - {Too many molecules for fix poems} :dt The limit is 2^31 = ~2 billion molecules. :dd @@ -8444,6 +9560,16 @@ the box tilt command. :dd Self-explanatory. :dd +{Trying to build an occasional neighbor list before initialization completed} :dt + +This is not allowed. Source code caller needs to be modified. :dd + +{Two fix ave commands using same compute chunk/atom command in incompatible ways} :dt + +They are both attempting to "lock" the chunk/atom command so that the +chunk assignments persist for some number of timesteps, but are doing +it in different ways. :dd + {Two groups cannot be the same in fix spring couple} :dt Self-explanatory. :dd @@ -8456,6 +9582,10 @@ CUDA mode is enabled, so the min style must include a cuda suffix. :dd CUDA mode is enabled, so the run style must include a cuda suffix. :dd +{USER-CUDA package does not yet support comm_style tiled} :dt + +Self-explanatory. :dd + {USER-CUDA package requires a cuda enabled atom_style} :dt Self-explanatory. :dd @@ -8473,6 +9603,26 @@ quote. :dd Self-explanatory. :dd +{Unexpected end of AngleCoeffs section} :dt + +Read a blank line. :dd + +{Unexpected end of BondCoeffs section} :dt + +Read a blank line. :dd + +{Unexpected end of DihedralCoeffs section} :dt + +Read a blank line. :dd + +{Unexpected end of ImproperCoeffs section} :dt + +Read a blank line. :dd + +{Unexpected end of PairCoeffs section} :dt + +Read a blank line. :dd + {Unexpected end of custom file} :dt Self-explanatory. :dd @@ -8512,18 +9662,78 @@ create_box command. :dd A universe or uloop style variable must specify a number of values >= to the number of processor partitions. :dd +{Unknown angle style} :dt + +The choice of angle style is unknown. :dd + +{Unknown atom style} :dt + +The choice of atom style is unknown. :dd + +{Unknown body style} :dt + +The choice of body style is unknown. :dd + +{Unknown bond style} :dt + +The choice of bond style is unknown. :dd + {Unknown command: %s} :dt The command is not known to LAMMPS. Check the input script. :dd +{Unknown compute style} :dt + +The choice of compute style is unknown. :dd + +{Unknown dihedral style} :dt + +The choice of dihedral style is unknown. :dd + +{Unknown dump reader style} :dt + +The choice of dump reader style via the format keyword is unknown. :dd + +{Unknown dump style} :dt + +The choice of dump style is unknown. :dd + {Unknown error in GPU library} :dt Self-explanatory. :dd +{Unknown fix style} :dt + +The choice of fix style is unknown. :dd + {Unknown identifier in data file: %s} :dt A section of the data file cannot be read by LAMMPS. :dd +{Unknown improper style} :dt + +The choice of improper style is unknown. :dd + +{Unknown keyword in thermo_style custom command} :dt + +One or more specified keywords are not recognized. :dd + +{Unknown kspace style} :dt + +The choice of kspace style is unknown. :dd + +{Unknown pair style} :dt + +The choice of pair style is unknown. :dd + +{Unknown pair_modify hybrid sub-style} :dt + +The choice of sub-style is unknown. :dd + +{Unknown region style} :dt + +The choice of region style is unknown. :dd + {Unknown section in molecule file} :dt Self-explanatory. :dd @@ -8596,10 +9806,34 @@ Must use remap v option with fix deform with this pair style. :dd If fix deform is used, the remap v option is required. :dd +{Using suffix cuda without USER-CUDA package enabled} :dt + +Self-explanatory. :dd + +{Using suffix gpu without GPU package installed} :dt + +Self-explanatory. :dd + +{Using suffix intel without USER-INTEL package installed} :dt + +Self-explanatory. :dd + +{Using suffix kk without KOKKOS package enabled} :dt + +Self-explanatory. :dd + +{Using suffix omp without USER-OMP package installed} :dt + +Self-explanatory. :dd + {Variable ID in variable formula does not exist} :dt Self-explanatory. :dd +{Variable atom ID is too large} :dt + +Specified ID is larger than the maximum allowed atom ID. :dd + {Variable evaluation before simulation box is defined} :dt Cannot evaluate a compute or fix or atom-based value in a variable @@ -8617,6 +9851,10 @@ Variable returned a radius < 0.0. :dd Self-explanatory. :dd +{Variable for create_atoms is invalid style} :dt + +The variables must be equal-style variables. :dd + {Variable for dump every is invalid style} :dt Only equal-style variables can be used. :dd @@ -8693,6 +9931,10 @@ Only equal-style variables can be used. :dd Only equal-style variables can be used. :dd +{Variable for fix temp/csvr is invalid style} :dt + +Only equal-style variables can be used. :dd + {Variable for fix temp/rescale is invalid style} :dt Only equal-style variables can be used. :dd @@ -8709,6 +9951,10 @@ Only equal-style variables can be used. :dd Only equal-style variables can be used. :dd +{Variable for group dynamic is invalid style} :dt + +The variable must be an atom-style variable. :dd + {Variable for group is invalid style} :dt Only atom-style variables can be used. :dd @@ -8747,8 +9993,7 @@ Only atom-style variables can be used. :dd {Variable for voronoi radius is not atom style} :dt -The variable used for this command must be an atom-style variable. -See the variable command for details. :dd +Self-explanatory. :dd {Variable formula compute array is accessed out-of-range} :dt @@ -8772,7 +10017,11 @@ A circular dependency is when variable "a" in used by variable "b" and variable "b" is also used by varaible "a". Circular dependencies with longer chains of dependence are also not allowed. :dd -{Variable name for compute atom/molecule does not exist} :dt +{Variable name between brackets must be alphanumeric or underscore characters} :dt + +Self-explanatory. :dd + +{Variable name for compute chunk/atom does not exist} :dt Self-explanatory. :dd @@ -8784,6 +10033,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Variable name for create_atoms does not exist} :dt + +Self-explanatory. :dd + {Variable name for dump every does not exist} :dt Self-explanatory. :dd @@ -8820,6 +10073,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Variable name for fix ave/chunk does not exist} :dt + +Self-explanatory. :dd + {Variable name for fix ave/correlate does not exist} :dt Self-explanatory. :dd @@ -8880,10 +10137,18 @@ Self-explanatory. :dd Self-explanatory. :dd +{Variable name for fix temp/csvr does not exist} :dt + +Self-explanatory. :dd + {Variable name for fix temp/rescale does not exist} :dt Self-explanatory. :dd +{Variable name for fix vector does not exist} :dt + +Self-explanatory. :dd + {Variable name for fix wall does not exist} :dt Self-explanatory. :dd @@ -8900,6 +10165,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Variable name for group dynamic does not exist} :dt + +Self-explanatory. :dd + {Variable name for region cylinder does not exist} :dt Self-explanatory. :dd @@ -8957,11 +10226,19 @@ Self-explanatory. :dd Self-explanatory. :dd +{Velocity temperature ID does calculate a velocity bias} :dt + +The specified compute must compute a bias for temperature. :dd + {Velocity temperature ID does not compute temperature} :dt The compute ID given to the velocity command must compute temperature. :dd +{Verlet/split can only currently be used with comm_style brick} :dt + +This is a current restriction in LAMMPS. :dd + {Verlet/split does not yet support TIP4P} :dt This is a current limitation. :dd @@ -8985,6 +10262,10 @@ You are using a thermo keyword that requires potentials to have tallied the virial, but they didn't on this timestep. See the variable doc page for ideas on how to make this work. :dd +{Voro++ error: narea and neigh have a different size} :dt + +This error is returned by the Voro++ library. :dd + {Wall defined twice in fix wall command} :dt Self-explanatory. :dd @@ -9060,11 +10341,13 @@ missing on this processor. Typically this is because the pairwise cutoff is set too short or the angle has blown apart and an atom is too far away. :dd -{Atom with molecule ID = 0 included in compute molecule group} :dt +{Angle style in data file differs from currently defined angle style} :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 +Self-explanatory. :dd + +{Atom style in data file differs from currently defined atom style} :dt + +Self-explanatory. :dd {Bond atom missing in box size check} :dt @@ -9084,6 +10367,10 @@ The 2nd atom needed to compute a particular bond is missing on this processor. Typically this is because the pairwise cutoff is set too short or the bond has blown apart and an atom is too far away. :dd +{Bond style in data file differs from currently defined bond style} :dt + +Self-explanatory. :dd + {Bond/angle/dihedral extent > half of periodic box length} :dt This is a restriction because LAMMPS can be confused about which image @@ -9097,22 +10384,16 @@ for a dihedral) and adding a small amount of stretch. :dd Self-explantory. :dd -{Broken bonds will not alter angles, dihedrals, or impropers} :dt - -See the doc page for fix bond/break for more info on this -restriction. :dd - -{Building an occasional neighobr list when atoms may have moved too far} :dt - -This can cause LAMMPS to crash when the neighbor list is built. -The solution is to check for building the regular neighbor lists -more frequently. :dd - {Cannot count rigid body degrees-of-freedom before bodies are fully initialized} :dt This means the temperature associated with the rigid bodies may be incorrect on this timestep. :dd +{Cannot count rigid body degrees-of-freedom before bodies are initialized} :dt + +This means the temperature associated with the rigid bodies may be +incorrect on this timestep. :dd + {Cannot include log terms without 1/r terms; setting flagHI to 1} :dt Self-explanatory. :dd @@ -9125,6 +10406,14 @@ Self-explanatory. :dd Self-explanatory. :dd +{Charges did not converge at step %ld: %lg} :dt + +Self-explanatory. :dd + +{Communication cutoff is too small for SNAP micro load balancing, increased to %lf} :dt + +Self-explanatory. :dd + {Compute cna/atom cutoff may be too large to find ghost atom neighbors} :dt The neighbor cutoff used may not encompass enough ghost atoms @@ -9137,10 +10426,15 @@ the atoms in one or more rigid bodies, so the change in degrees-of-freedom for the atoms in those partial rigid bodies will not be accounted for. :dd -{Created bonds will not create angles, dihedrals, or impropers} :dt +{Create_bonds max distance > minimum neighbor cutoff} :dt -See the doc page for fix bond/create for more info on this -restriction. :dd +This means atom pairs for some atom types may not be in the neighbor +list and thus no bond can be created between them. :dd + +{Delete_atoms cutoff > minimum neighbor cutoff} :dt + +This means atom pairs for some atom types may not be in the neighbor +list and thus an atom in that pair cannot be deleted. :dd {Dihedral atoms missing at step %ld} :dt @@ -9149,17 +10443,26 @@ missing on this processor. Typically this is because the pairwise cutoff is set too short or the dihedral has blown apart and an atom is too far away. :dd +{Dihedral problem} :dt + +Conformation of the 4 listed dihedral atoms is extreme; you may want +to check your simulation geometry. :dd + {Dihedral problem: %d %ld %d %d %d %d} :dt Conformation of the 4 listed dihedral atoms is extreme; you may want to check your simulation geometry. :dd +{Dihedral style in data file differs from currently defined dihedral style} :dt + +Self-explanatory. :dd + {Dump dcd/xtc timestamp may be wrong with fix dt/reset} :dt If the fix changes the timestep, the dump dcd file will not reflect the change. :dd -{Error in splitting of dispersion coeffs is estimated %g%} :dt +{Estimated error in splitting of dispersion coeffs is %g} :dt Error is greater than 0.0001 percent. :dd @@ -9167,6 +10470,11 @@ Error is greater than 0.0001 percent. :dd Self-explanatory. Choosing a different cutoff value may help. :dd +{FENE bond too long} :dt + +A FENE bond has stretched dangerously far. It's interaction strength +will be truncated to attempt to prevent the bond from blowing up. :dd + {FENE bond too long: %ld %d %d %g} :dt A FENE bond has stretched dangerously far. It's interaction strength @@ -9191,6 +10499,14 @@ restriction. :dd This is probably an error, since you should not delete only one atom of a molecule. :dd +{Fix gcmc using full_energy option} :dt + +Fix gcmc has automatically turned on the full_energy option since it +is required for systems like the one specified by the user. User input +included one or more of the following: kspace, triclinic, a hybrid +pair style, an eam pair style, or no "single" function for the pair +style. :dd + {Fix move does not update angular momentum} :dt Atoms store this quantity, but fix move does not (yet) update it. :dd @@ -9199,6 +10515,29 @@ Atoms store this quantity, but fix move does not (yet) update it. :dd Atoms store this quantity, but fix move does not (yet) update it. :dd +{Fix qeq CG convergence failed (%g) after %d iterations at %ld step} :dt + +Self-explanatory. :dd + +{Fix qeq has non-zero lower Taper radius cutoff} :dt + +Absolute value must be <= 0.01. :dd + +{Fix qeq has very low Taper radius cutoff} :dt + +Value should typically be >= 5.0. :dd + +{Fix qeq/dynamic tolerance may be too small for damped dynamics} :dt + +Self-explanatory. :dd + +{Fix rattle should come after all other integration fixes} :dt + +This fix is designed to work after all other integration fixes change +atom positions. Thus it should be the last integration fix specified. +If not, it will not satisfy the desired constraints as well as it +otherwise would. :dd + {Fix recenter should come after all other integration fixes} :dt Other fixes may change the position of the center-of-mass, so @@ -9242,6 +10581,10 @@ this may cause a glitch in the profile since you are averaging immediately after swaps have occurred. Flipping the order of the 2 fixes typically helps. :dd +{Fixes cannot send data in Kokkos communication, switching to classic communication} :dt + +This is current restriction with Kokkos. :dd + {For better accuracy use 'pair_modify table 0'} :dt The user-specified force accuracy cannot be achieved unless the table @@ -9257,6 +10600,10 @@ The fix_modify command is specifying a temperature computation that computes a temperature on a different group of atoms than the fix itself operates on. This is probably not what you want to do. :dd +{H matrix size has been exceeded: m_fill=%d H.m=%d\n} :dt + +This is the size of the matrix. :dd + {Improper atoms missing at step %ld} :dt One or more of 4 atoms needed to compute a particular improper are @@ -9269,6 +10616,10 @@ too far away. :dd Conformation of the 4 listed improper atoms is extreme; you may want to check your simulation geometry. :dd +{Improper style in data file differs from currently defined improper style} :dt + +Self-explanatory. :dd + {Inconsistent image flags} :dt The image flags for a pair on bonded atoms appear to be inconsistent. @@ -9364,21 +10715,11 @@ interactions. :dd The create_atoms command will only create molecules of a single type, i.e. the first molecule in the template. :dd -{Molecule template for fix deposit has multiple molecules} :dt +{Molecule template for fix gcmc has multiple molecules} :dt -The fix deposit command will only create molecules of a single type, +The fix gcmc command will only create molecules of a single type, i.e. the first molecule in the template. :dd -{Molecule template for fix pour has multiple molecules} :dt - -The fix pour command will only create molecules of a single type, -i.e. the first molecule in the template. :dd - -{Molecule template for fix rigid/small has multiple molecules} :dt - -The fix rigid/small command will only recoginze molecules of a single -type, i.e. the first molecule in the template. :dd - {Molecule template for fix shake has multiple molecules} :dt The fix shake command will only recoginze molecules of a single @@ -9408,6 +10749,10 @@ It is not efficient to use compute coord/atom more than once. :dd It is not efficient to use compute ke/atom more than once. :dd +{More than one compute dilatation/atom} :dt + +Self-explanatory. :dd + {More than one compute erotate/sphere/atom} :dt It is not efficient to use compute erorate/sphere/atom more than once. :dd @@ -9416,9 +10761,21 @@ It is not efficient to use compute erorate/sphere/atom more than once. :dd It is not efficient to use compute ke/atom more than once. :dd -{More than one compute voronoi/atom command} :dt +{More than one compute plasticity/atom} :dt -It is not efficient to use compute voronoi/atom more than once. :dd +Self-explanatory. :dd + +{More than one compute sna/atom} :dt + +Self-explanatory. :dd + +{More than one compute snad/atom} :dt + +Self-explanatory. :dd + +{More than one compute snav/atom} :dt + +Self-explanatory. :dd {More than one fix poems} :dt @@ -9451,6 +10808,10 @@ a new style. :dd The 2nd partition performs a kspace calculation so the kspace_style command must be used. :dd +{No automatic unit conversion to XTC file format conventions possible for units lj} :dt + +This means no scaling will be performed. :dd + {No fixes defined, atoms won't move} :dt If you are not using a fix like nve, nvt, npt then atom velocities and @@ -9484,11 +10845,17 @@ 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 +{One or more chunks do not contain all atoms in molecule} :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 +This may not be what you intended. :dd + +{One or more dynamic groups may not be updated at correct point in timestep} :dt + +If there are other fixes that act immediately after the intitial stage +of time integration within a timestep (i.e. after atoms move), then +the command that sets up the dynamic group should appear after those +fixes. This will insure that dynamic group assignements are made +after all atoms have moved. :dd {One or more respa levels compute no forces} :dt @@ -9518,22 +10885,30 @@ Collision model in DSMC is breaking down. :dd Collision model in DSMC is breaking down. :dd +{Pair style in data file differs from currently defined pair style} :dt + +Self-explanatory. :dd + {Particle deposition was unsuccessful} :dt The fix deposit command was not able to insert as many atoms as needed. The requested volume fraction may be too high, or other atoms may be in the insertion region. :dd +{Proc sub-domain size < neighbor skin, could lead to lost atoms} :dt + +The decomposition of the physical domain (likely due to load +balancing) has led to a processor's sub-domain being smaller than the +neighbor skin in one or more dimensions. Since reneighboring is +triggered by atoms moving the skin distance, this may lead to lost +atoms, if an atom moves all the way across a neighboring processor's +sub-domain before reneighboring is triggered. :dd + {Reducing PPPM order b/c stencil extends beyond nearest neighbor processor} :dt This may lead to a larger grid than desired. See the kspace_modify overlap command to prevent changing of the PPPM order. :dd -{Reducing PPPM order b/c stencil extends beyond neighbor processor} :dt - -This may lead to a larger grid than desired. See the kspace_modify overlap -command to prevent changing of the PPPM order. :dd - {Reducing PPPMDisp Coulomb order b/c stencil extends beyond neighbor processor} :dt This may lead to a larger grid than desired. See the kspace_modify overlap @@ -9630,6 +11005,11 @@ keyword if you want this message to be an error vs warning. :dd See the inside keyword if you want this message to be an error vs warning. :dd +{SRD particle %d started inside wall %d on step %ld bounce %d} :dt + +See the inside keyword if you want this message to be an error vs +warning. :dd + {Shake determinant < 0.0} :dt The determinant of the quadratic equation being solved for a single @@ -9689,6 +11069,10 @@ pressure, the kinetic energy contribution from the temperature is assumed to also be for all atoms. Thus the pressure printed by thermo could be inaccurate. :dd +{The fix ave/spatial command has been replaced by the more flexible fix ave/chunk and compute chunk/atom commands -- fix ave/spatial will be removed in the summer of 2015} :dt + +Self-explanatory. :dd + {The minimizer does not re-orient dipoles when using fix efield} :dt This means that only the atom coordinates will be minimized, @@ -9745,6 +11129,10 @@ compute temp/deform in this case. :dd The deformation will heat the SRD particles so this can be dangerous. :dd +{Using kspace solver on system with no charge} :dt + +Self-explanatory. :dd + {Using largest cut-off for lj/long/dipole/long long long} :dt Self-explanatory. :dd @@ -9761,6 +11149,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Using package gpu without any pair style defined} :dt + +Self-explanatory. :dd + {Using pair tail corrections with nonperiodic system} :dt This is probably a bogus thing to do, since tail corrections are