diff --git a/doc/Manual.html b/doc/Manual.html index d5d8ee5714..29bd222136 100644 --- a/doc/Manual.html +++ b/doc/Manual.html @@ -13,7 +13,7 @@

LAMMPS Documentation

-
(1 Oct 2006 version of LAMMPS) +
(12 Feb 2007 version of LAMMPS)

LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator. diff --git a/doc/Manual.pdf b/doc/Manual.pdf index 303a3ffbcb..7be15b9e12 100644 Binary files a/doc/Manual.pdf and b/doc/Manual.pdf differ diff --git a/doc/Manual.txt b/doc/Manual.txt index c5d140d9b5..6749a1ae41 100644 --- a/doc/Manual.txt +++ b/doc/Manual.txt @@ -10,7 +10,7 @@ LAMMPS Documentation :c,h3 -(1 Oct 2006 version of LAMMPS) :c +(12 Feb 2007 version of LAMMPS) :c LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator. diff --git a/doc/Section_errors.html b/doc/Section_errors.html index a27f2b6065..3bbc904cd6 100644 --- a/doc/Section_errors.html +++ b/doc/Section_errors.html @@ -146,11 +146,6 @@ angle_coeff command before running a simulation.

All bond coefficients must be set in the data file or by the bond_coeff command before running a simulation. -
All EAM pair coeffs are not set - -
All EAM pair coefficients must be set in the data file or by the -pair_coeff command before running a simulation. -
All dihedral coeffs are not set
All dihedral coefficients must be set in the data file or by the @@ -179,7 +174,7 @@ command.
All pair coefficients must be set in the data file or by the pair_coeff command before running a simulation. -
All universe variables must have same # of values +
All universe/uloop variables must have same # of values
Self-explanatory. @@ -187,13 +182,6 @@ pair_coeff command before running a simulation.
Self-explanatory. -
Angle atoms %d %d %d missing on proc %d at step %d - -
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 atom missing in delete_bonds
The delete_bonds command cannot find one or more atoms in a particular @@ -206,11 +194,32 @@ the atoms are too far apart to make a valid angle. a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid angle. +
Angle atoms %d %d %d missing on proc %d at step %d + +
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 +coefficients. The angle style used in the angle_coeff command or read +from a restart file is not recognized. +
Angle coeffs are not set
No angle coefficients have been assigned in the data file or via the angle_coeff command. +
Angle style hybrid cannot have hybrid as an argument + +
Self-explanatory. + +
Angle style hybrid cannot use same angle style twice + +
Self-explanatory. +
Angle_coeff command before angle_style is defined
Coefficients cannot be set in the data file or via the angle_coeff @@ -225,11 +234,9 @@ read_restart, or create_box command.
The chosen atom style does not allow for angles to be defined. -
Angle coeff for hybrid has invalid style +
Angle_style command when no angles allowed -
Angle style hybrid uses another angle style as one of its -coefficients. The angle style used in the angle_coeff command or read -from a restart file is not recognized. +
The chosen atom style does not allow for angles to be defined.
Angles assigned incorrectly @@ -241,24 +248,11 @@ definitions.
The data file header lists angles but no angle types. -
Angle style hybrid cannot have hybrid as an argument - -
Self-explanatory. - -
Angle style hybrid cannot use same angle style twice - -
Self-explanatory. -
Another input script is already being processed
Cannot attempt to open a 2nd input script, when the original file is still being processed. -
Atom count is inconsistent, cannot write restart file - -
Sum of atoms across processors does not equal initial total count. -This is probably because you have lost some atoms. -
Atom IDs must be consecutive for dump dcd
Self-explanatory. @@ -271,30 +265,30 @@ This is probably because you have lost some atoms.
Self-explanatory. +
Atom count is inconsistent, cannot write restart file + +
Sum of atoms across processors does not equal initial total count. +This is probably because you have lost some atoms. +
Atom in too many rigid bodies - boost MAXBODY
Fix poems has a parameter MAXBODY (in fix_poems.cpp) which determines the maximum number of rigid bodies a single atom can belong to (i.e. a multibody joint). The bodies you have defined exceed this limit. +
Atom style hybrid cannot have hybrid as an argument + +
Self-explanatory. + +
Atom style hybrid cannot use same atom style twice + +
Self-explanatory. +
Atom_modify command after simulation box is defined
The atom_modify command cannot be used after a read_data, read_restart, or create_box command. -
Atom_modify command before atom_style command - -
The atom_modify command cannot be used before an atom style has -been defined. - -
Atom style granular and dpd cannot be used together - -
Self-explanatory. - -
Atom style hybrid cannot have hybrid as an argument - -
Self-explanatory. Check the input script. -
Atom_style command after simulation box is defined
The atom_style command cannot be used after a read_data, @@ -328,15 +322,15 @@ group of atoms correctly.
Cannot use pair tables on this machine, because of word sizes. Use the pair_modify command with table 0 instead. -
Bitmapped table is incorrect length in table file - -
Number of table entries is not a correct power of 2. -
Bitmapped table in file does not match requested table
Setting for bitmapped table in pair_coeff command must match table in file exactly. +
Bitmapped table is incorrect length in table file + +
Number of table entries is not a correct power of 2. +
Bond and angle potentials must be defined for TIP4P
Cannot use TIP4P pair potential unless bond and angle potentials @@ -367,6 +361,29 @@ too far away. The bond style used in the bond_coeff command or read from a restart file is not recognized. +
Bond coeffs are not set + +
No bond coefficients have been assigned in the data file or via the +bond_coeff command. + +
Bond potential must be defined for SHAKE + +
Cannot use fix shake unless bond potential is defined. + +
Bond style hybrid cannot have hybrid as an argument + +
Self-explanatory. + +
Bond style hybrid cannot use same bond style twice + +
The sub-style arguments of bond_style hybrid cannot be duplicated. +Check the input script. + +
Bond style quartic cannot be used with 3,4-body interactions + +
No angle, dihedral, or improper styles can be defined when using +bond style quartic. +
Bond_coeff command before bond_style is defined
Coefficients cannot be set in the data file or via the bond_coeff @@ -381,14 +398,9 @@ read_restart, or create_box command.
The chosen atom style does not allow for bonds to be defined. -
Bond coeffs are not set +
Bond_style command when no bonds allowed -
No bond coefficients have been assigned in the data file or via the -bond_coeff command. - -
Bond potential must be defined for SHAKE - -
Cannot use fix shake unless bond potential is defined. +
The chosen atom style does not allow for bonds to be defined.
Bonds assigned incorrectly @@ -399,20 +411,6 @@ This means there is something invalid about the topology definitions.
The data file header lists bonds but no bond types. -
Bond style hybrid cannot have hybrid as an argument - -
Self-explanatory. Check the input script. - -
Bond style hybrid cannot use same bond style twice - -
The sub-style arguments of bond_style hybrid cannot be duplicated. -Check the input script. - -
Bond style quartic cannot be used with 3,4-body interactions - -
No angle, dihedral, or improper styles can be defined when using -bond style quartic. -
Both sides of boundary must be periodic
Cannot specify a boundary as periodic only on the lo or hi side. Must @@ -453,25 +451,21 @@ factor that partitions the computation between real space and k-space.
LAMMPS failed to compute a valid PPPM grid spacing in the z dimension. -
Cannot create atoms with undefined lattice - -
Must use the lattice command before using the create_atoms -command. -
Cannot create an atom map unless atoms have IDs
The simulation requires a mapping from global atom IDs to local atoms, but the atoms that have been defined have no IDs. +
Cannot create atoms with undefined lattice + +
Must use the lattice command before using the create_atoms +command. +
Cannot create_box after simulation box is defined
The create_box command cannot be used after a read_data, read_restart, or create_box command. -
Cannot create_box until atom_style is defined - -
Self-explanatory. -
Cannot evaluate variable equal command
Syntax or keyword names in mathematical expression are not @@ -493,19 +487,39 @@ recognized.
Pressure can only be controlled on a dimension that is periodic. -
Cannot fix volume/rescale on a non-periodic boundary - -
Volume can only be rescaled on a dimension that is periodic. -
Cannot fix uniaxial on non-periodic system
Volume can only be rescaled uniaxially if system is periodic in all 3 dimensions. +
Cannot fix volume/rescale on a non-periodic boundary + +
Volume can only be rescaled on a dimension that is periodic. +
Cannot have both pair_modify shift and tail set to yes
These 2 options are contradictory. +
Cannot open EAM potential file %s + +
The specified EAM potential file cannot be opened. Check that the +path and name are correct. + +
Cannot open MEAM potential file %s + +
The specified MEAM potential 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 +and name are correct. + +
Cannot open Tersoff potential file %s + +
The specified Tersoff potential file cannot be opened. Check that the +path and name are correct. +
Cannot open dir to search for restart file
Using a "*" in the name of the restart file will open the current @@ -516,11 +530,6 @@ 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 EAM potential file %s - -
The specified EAM potential file 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 @@ -573,20 +582,20 @@ but was unsuccessful. Check that the path and name are correct.
Self-explanatory. -
Cannot open logfile +
Cannot open log.lammps -
The LAMMPS log file named in a command-line argument cannot be opened. -Check that the path and name are correct. +
The default LAMMPS log file cannot be opened. Check that the +directory you are running in allows for files to be created.
Cannot open logfile %s
The LAMMPS log file specified in the input script cannot be opened. Check that the path and name are correct. -
Cannot open log.lammps +
Cannot open logfile -
The default LAMMPS log file cannot be opened. Check that the -directory you are running in allows for files to be created. +
The LAMMPS log file named in a command-line argument cannot be opened. +Check that the path and name are correct.
Cannot open pair_write file @@ -620,10 +629,6 @@ created.
The read_data command cannot be used after a read_data, read_restart, or create_box command. -
Cannot read_data until atom_style is defined - -
Self-explanatory. -
Cannot read_restart after simulation box is defined
The read_restart command cannot be used after a read_data, @@ -679,9 +684,15 @@ setting in order to use a middle setting.
The attribute being set does not exist for the defined atom style. -
Cannot use atom style granular with chosen thermo settings +
Cannot use Ewald with 2d simulation -
Cannot output temperature or pressure with atom style granular. +
The kspace style ewald cannot be used in 2d simulations. You can use +2d Ewald in a 3d simulation; see the kspace_modify command. + +
Cannot use PPPM with 2d simulation + +
The kspace style pppm cannot be used in 2d simulations. You can use +2d PPPM in a 3d simulation; see the kspace_modify command.
Cannot use delete_atoms unless atoms have IDs @@ -696,29 +707,19 @@ used.
Your choice of atom style does not have bonds. -
Cannot use Ewald with 2d simulation - -
The kspace style ewald cannot be used in 2d simulations. You can use -2d Ewald in a 3d simulation; see the kspace_modify command. -
Cannot use fix gravity vector with atom style granular
Self-explanatory. -
Cannot use fix nph with no per-type mass defined +
Cannot use fix nph without per-type mass defined
The defined atom style uses per-atom mass, not per-type mass. -
Cannot use fix npt with no per-type mass defined +
Cannot use fix npt without per-type mass defined
The defined atom style uses per-atom mass, not per-type mass. -
Cannot zero momentum of 0 atoms - -
The collection of atoms for which momentum is being computed has no -atoms. - -
Cannot use fix nvt with no per-type mass defined +
Cannot use fix nvt without per-type mass defined
The defined atom style uses per-atom mass, not per-type mass. @@ -726,10 +727,6 @@ atoms.
This fix is not yet enabled for this atom style. -
Cannot use fix rigid with atom style granular - -
This fix is not yet enabled for this atom style. -
Cannot use fix shake with non-molecular system
Your choice of atom style does not have bonds. @@ -750,26 +747,16 @@ non-periodic z dimension.
The correction factors are only currently defined for 3d systems. -
Cannot use PPPM with 2d simulation - -
The kspace style pppm cannot be used in 2d simulations. You can use -2d PPPM in a 3d simulation; see the kspace_modify command. - -
Cannot use region INF when box does not exist - -
Regions that extend to the box boundaries can only be used after the -create_box command has been used. -
Cannot use rRESPA with full neighbor lists
Defined pair style uses full neighbor lists (as opposed to half neighbor lists), which are incompatible with the current implementation of rRESPA. -
Cannot use vectors in variables unless atom map exists +
Cannot use region INF when box does not exist -
Vectors require an atom map to be able to lookup the vector index. -Only atom styles with molecular information create a global map. +
Regions that extend to the box boundaries can only be used after the +create_box command has been used.
Cannot use velocity create loop all unless atoms have IDs @@ -781,11 +768,25 @@ of velocity creation cannot be performed.
Atoms in the simulation to do not have consecutive IDs, so this style of velocity creation cannot be performed. +
Cannot zero momentum of 0 atoms + +
The collection of atoms for which momentum is being computed has no +atoms. +
Command-line variable already exists
Cannot use the -var command-line option to define the same variable more than once. +
Compute pressure must use group all + +
Self-explanatory. + +
Compute pressure temp ID does not compute temperature + +
The compute ID assigned to a pressure computation must compute +temperature. +
Could not create 3d FFT plan
The FFT setup in pppm failed. @@ -794,6 +795,27 @@ more than once.
The FFT setup in pppm failed. +
Could not find compute ID to delete + +
Self-explanatory. + +
Could not find compute etotal/atom pre-compute ID + +
The compute ID for calculating per-atom pairwise energy +does not exist. + +
Could not find compute group ID + +
Self-explanatory. + +
Could not find compute pressure temp ID + +
The compute ID for calculating temperature does not exist. + +
Could not find compute_modify ID + +
Self-explanatory. +
Could not find delete_atoms group ID
Group ID used in the delete_atoms command does not exist. @@ -806,26 +828,23 @@ more than once.
A group ID used in the displace_atoms command does not exist. -
Could not find dump_modify ID +
Could not find dump custom compute ID -
A dump ID used in the dump_modify command does not exist. +
The compute ID needed by dump custom to compute a per-atom quantity +does not exist.
Could not find dump group ID
A group ID used in the dump command does not exist. +
Could not find fix ID to delete + +
Self-explanatory. +
Could not find fix group ID
A group ID used in the fix command does not exist. -
Could not find fix_modify ID - -
A fix ID used in the fix_modify command does not exist. - -
Could not find fix_modify temperature ID - -
A temperature ID used in the fix_modify command does not exist. -
Could not find fix poems group ID
A group ID used in the fix poems command does not exist. @@ -842,37 +861,78 @@ more than once.
Self-explanatory. -
Could not find temp_modify ID +
Could not find fix_modify ID -
A temperature ID used in the temp_modify command does not exist. +
A fix ID used in the fix_modify command does not exist. -
Could not find temperature group ID +
Could not find fix_modify press ID -
A group ID used in the temperature command does not exist. +
The compute ID for computing pressure does not exist. -
Could not find thermo temperature ID +
Could not find fix_modify temp ID -
A temperature ID used in the thermo custom style does not exist. +
The compute ID for computing temperature does not exist. -
Could not find thermo_modify temperature ID +
Could not find thermo custom compute ID -
A temperature ID used in the thermo_modify command does not exist. +
The compute ID needed by thermo style custom to compute a requested +quantity does not exist. + +
Could not find thermo custom fix ID + +
The fix ID needed by thermo style custom to compute a requested +quantity does not exist. + +
Could not find thermo custom variable ID + +
The variable name needed by thermo style custom to compute a requested +quantity does not exist. + +
Could not find thermo_modify drot ID + +
The compute ID needed by thermo style custom to compute rotational +energy of dipolar atoms does not exist. + +
Could not find thermo_modify grot ID + +
The compute ID needed by thermo style custom to compute rotational +energy of granular atoms does not exist. + +
Could not find thermo_modify press ID + +
The compute ID needed by thermo style custom to compute pressure does +not exist. + +
Could not find thermo_modify temp ID + +
The compute ID needed by thermo style custom to compute temperature does +not exist.
Could not find undump ID
A dump ID used in the undump command does not exist. -
Could not find unfix ID - -
A fix ID used in the unfix command does not exist. -
Could not find velocity group ID
A group ID used in the velocity command does not exist. -
Could not find velocity temperature ID +
Could not find velocity temp ID -
A temperature ID used in the velocity command does not exist. +
The compute ID needed by the velocity command to compute temperature +does not exist. + +
Could not pre-compute in variable equal + +
Variable evaulation invokes a compute ID which requires pre-computation +by another compute ID. The 2nd compute ID does not exist. + +
Cound not find dump_modify ID + +
Self-explanatory. + +
Create atoms hybrid sub-style does not exist + +
Atom sub-style specified with create_atoms command does not exist.
Create_atoms command before simulation box is defined @@ -883,20 +943,24 @@ read_restart, or create_box command.
A region ID used in the create_atoms command does not exist. +
Create_box region ID does not exist + +
A region ID used in the create_box command does not exist. +
Create_box region must be of type inside
The region used in the create_box command must not be an "outside" region. See the region command for details. -
Create_box region ID does not exist - -
A region ID used in the create_box command does not exist. -
Cyclic loop in joint connections
Fix poems cannot (yet) work with coupled bodies whose joints connect the bodies in a ring (or cycle). +
Degenerate lattice primitive vectors + +
Invalid set of 3 lattice vectors for lattice command. +
Delete_atoms command before simulation box is defined
The delete_atoms command cannot be used before a read_data, @@ -922,9 +986,9 @@ read_restart, or create_box command. processors. This is likely due to some atom coordinates being outside a non-periodic simulation box. -
Did not find keyword in table file +
Did not find all elements in MEAM library file -
Keyword used in pair_coeff command was not found in table file. +
The requested elements were not found in the MEAM file.
Did not find fix shake partner info @@ -933,12 +997,9 @@ can be triggered if the delete_bonds command was used before fix shake, and it removed bonds without resetting the 1-2, 1-3, 1-4 weighting list via the special keyword. -
Dihedral atoms %d %d %d %d missing on proc %d at step %d +
Did not find keyword in table file -
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. +
Keyword used in pair_coeff command was not found in table file.
Dihedral atom missing in delete_bonds @@ -952,6 +1013,37 @@ or the atoms are too far apart to make a valid dihedral. on a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid dihedral. +
Dihedral atoms %d %d %d %d missing on proc %d at step %d + +
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 +in order for the 1-4 epsilon/sigma parameters to be defined. + +
Dihedral coeff for hybrid has invalid style + +
Dihedral style hybrid uses another dihedral style as one of its +coefficients. The dihedral style used in the dihedral_coeff command +or read from a restart file is not recognized. + +
Dihedral coeffs are not set + +
No dihedral coefficients have been assigned in the data file or via +the dihedral_coeff command. + +
Dihedral style hybrid cannot have hybrid as an argument + +
Self-explanatory. + +
Dihedral style hybrid cannot use same dihedral style twice + +
Self-explanatory. +
Dihedral_coeff command before dihedral_style is defined
Coefficients cannot be set in the data file or via the dihedral_coeff @@ -966,16 +1058,9 @@ read_restart, or create_box command.
The chosen atom style does not allow for dihedrals to be defined. -
Dihedral coeff for hybrid has invalid style +
Dihedral_style command when no dihedrals allowed -
Dihedral style hybrid uses another dihedral style as one of its -coefficients. The dihedral style used in the dihedral_coeff command -or read from a restart file is not recognized. - -
Dihedral coeffs are not set - -
No dihedral coefficients have been assigned in the data file or via -the dihedral_coeff command. +
The chosen atom style does not allow for dihedrals to be defined.
Dihedrals assigned incorrectly @@ -987,14 +1072,6 @@ definitions.
The data file header lists dihedrals but no dihedral types. -
Dihedral style hybrid cannot have hybrid as an argument - -
Self-explanatory. - -
Dihedral style hybrid cannot use same dihedral style twice - -
Self-explanatory. -
Dimension command after simulation box is defined
The dimension command cannot be used after a read_data, @@ -1010,6 +1087,30 @@ read_restart, or create_box command.
The displace_atoms command cannot be used before a read_data, read_restart, or create_box command. +
Domain too large for neighbor bins + +
The domain has become extremely large so that neighbor bins cannot be +used. Most likely, one or more atoms have been blown out of the +simulation box to a great distance. + +
Dump custom compute ID does not compute peratom info + +
The compute ID used must compute peratom info, not +a global scalar or vector quantity. + +
Dump custom compute ID does not compute scalar per atom + +
The compute ID used must compute a single peratom datum. + +
Dump custom compute ID does not compute vector per atom + +
The compute ID used must compute a vector of peratom data. + +
Dump custom compute ID vector is not large enough + +
The compute ID vector of peratom data is not as large as is +being accessed. +
Dump dcd must use group all
Self-explanatory. @@ -1022,13 +1123,18 @@ read_restart, or create_box command.
Self-explanatory. +
Dump xtc must use group all + +
Self-explanatory. +
Dump_modify region ID does not exist
Self-explanatory. -
Dump xtc must use group all +
Dumping an atom quantity that isn't allocated -
Self-explanatory. +
The chosen atom style does not define the per-atom vector being +dumped.
Failed to allocate %d bytes for array %s @@ -1045,9 +1151,13 @@ smaller simulation or on more processors.
The fix command cannot be used before a read_data, read_restart, or create_box command. -
Fix insert region ID does not exist +
Fix deposit region ID does not exist -
A region ID used in the fix insert command does not exist. +
Self-explanatory + +
Fix gran/diag is incompatible with Pair style + +
Must use atom style granular.
Fix langevin period must be > 0.0 @@ -1057,14 +1167,14 @@ create_box command.
Self-explanatory. -
Fix msd group has no atoms - -
Cannot compute diffusion for no atoms. -
Fix momentum group has no atoms
Self-explanatory. +
Fix msd group has no atoms + +
Cannot compute diffusion for no atoms. +
Fix nph periods must be > 0.0
The time window for pressure relaxation must be > 0 @@ -1092,6 +1202,10 @@ specified file. error occurs, it is likely a bug, so send an email to the developers. +
Fix pour region ID does not exist + +
Self-explanatory. +
Fix rdf requires a pair style be defined
Cannot use the rdf fix unless a pair style with a cutoff has been @@ -1111,9 +1225,18 @@ defined. integration fixes (nve, nvt, npt). See the fix tmd documentation for details. -
Fix wall/gran can only be used with granular pair style +
Fix wall/gran is incompatible with Pair style -
Self-explanatory. +
Must use a granular pair style to define the parameters needed for +this fix. + +
Fix_modify press ID does not compute pressure + +
The compute ID assigned to the fix must compute pressure. + +
Fix_modify temp ID does not compute temperature + +
The compute ID assigned to the fix must compute temperature.
Found no restart file matching pattern @@ -1123,22 +1246,30 @@ details.
The pair_coeff command cannot be used with granular force fields. -
Gravity must point in -y to use with fix insert in 2d +
Gravity must point in -y to use with fix pour in 2d
Gravity must be pointing "down" in a 2d box. -
Gravity must point in -z to use with fix insert in 3d +
Gravity must point in -z to use with fix pour in 3d
Gravity must be pointing "down" in a 3d box, i.e. theta = 180.0. +
Group ID does not exist + +
A group ID used in the group command does not exist. +
Group command before simulation box is defined
The group command cannot be used before a read_data, read_restart, or create_box command. -
Group ID does not exist +
Group hybrid command requires atom style hybrid -
A group ID used in the group command does not exist. +
Self-explanatory. + +
Group hybrid sub-style does not exist + +
The specified atom style is not defined by atom style hybrid.
Group region ID does not exist @@ -1151,12 +1282,19 @@ documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see what is the offending line. -
Improper atoms %d %d %d %d missing on proc %d at step %d +
Illegal Stillinger-Weber parameter -
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. +
One or more of the coefficients defined in the potential file is +invalid. + +
Illegal Tersoff parameter + +
One or more of the coefficients defined in the potential file is +invalid. + +
Illegal simulation box + +
The lower bound of the simulation box is greater than the upper bound.
Improper atom missing in delete_bonds @@ -1170,6 +1308,32 @@ or the atoms are too far apart to make a valid improper. on a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid improper. +
Improper atoms %d %d %d %d missing on proc %d at step %d + +
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 +coefficients. The improper style used in the improper_coeff command +or read from a restart file is not recognized. + +
Improper coeffs are not set + +
No improper coefficients have been assigned in the data file or via +the improper_coeff command. + +
Improper style hybrid cannot have hybrid as an argument + +
Self-explanatory. + +
Improper style hybrid cannot use same improper style twice + +
Self-explanatory. +
Improper_coeff command before improper_style is defined
Coefficients cannot be set in the data file or via the improper_coeff @@ -1184,16 +1348,9 @@ read_restart, or create_box command.
The chosen atom style does not allow for impropers to be defined. -
Improper coeff for hybrid has invalid style +
Improper_style command when no impropers allowed -
Improper style hybrid uses another improper style as one of its -coefficients. The improper style used in the improper_coeff command -or read from a restart file is not recognized. - -
Improper coeffs are not set - -
No improper coefficients have been assigned in the data file or via -the improper_coeff command. +
The chosen atom style does not allow for impropers to be defined.
Impropers assigned incorrectly @@ -1205,19 +1362,6 @@ definitions.
The data file header lists improper but no improper types. -
Improper style hybrid cannot have hybrid as an argument - -
Self-explanatory. - -
Improper style hybrid cannot use same improper style twice - -
Self-explanatory. - -
Inconsistent dipole settings for some atoms - -
Dipole moment must be 0 for non-dipole type atoms. Dipole moment must -be set for dipole type atoms. -
Incorrect args for angle coefficients
Self-explanatory. Check the input script or data file. @@ -1253,10 +1397,26 @@ the atom style.
Must have periodic x,y dimensions and non-periodic z dimension to use 2d slab option with PPPM. +
Incorrect element names in EAM potential file + +
The element names in the EAM file do not match those requested. + +
Incorrect format in MEAM potential file + +
Incorrect number of words per line in the potential file. + +
Incorrect format in Stillinger-Weber potential file + +
Incorrect number of words per line in the potential file. +
Incorrect format in TMD target file
Format of file read by fix tmd command is incorrect. +
Incorrect format in Tersoff potential file + +
Incorrect number of words per line in the potential file. +
Incorrect multiplicity arg for dihedral coefficients
Self-explanatory. Check the input script or data file. @@ -1265,10 +1425,23 @@ the atom style.
Self-explanatory. Check the input script or data file. +
Incorrect velocity format in data file + +
Each atom style defines a format for the Velocity section +of the data file. The read-in lines do not match. +
Incorrect weight arg for dihedral coefficients
Self-explanatory. Check the input script or data file. +
Input line too long after variable substitution + +
This is a hard (very large) limit defined in the input.cpp file. + +
Input line too long: %s + +
This is a hard (very large) limit defined in the input.cpp file. +
Insertion region extends outside simulation box
Region specified with fix insert command extends outside the global @@ -1336,6 +1509,11 @@ atoms.
Atom types must range from 1 to specified # of types. +
Invalid atom type in create_atoms command + +
The create_box command specified the range of valid atom types. +An invalid type is being requested. +
Invalid atom type in neighbor exclusion list
Atom types must range from 1 to Ntypes inclusive. @@ -1352,6 +1530,11 @@ atoms.
Atom types must range from 1 to Ntypes inclusive. +
Invalid atom vector in variable equal command + +
See the list of allowed atom vectors in the doc page for +the variable command. +
Invalid bond style
The choice of bond style is unknown. @@ -1382,6 +1565,18 @@ types.
One or more command-line arguments is invalid. Check the syntax of the command you are using to launch LAMMPS. +
Invalid compute ID in variable equal + +
The requested compute ID does not exist. + +
Invalid compute ID index in variable equal + +
The requested compute ID index is not supported by the compute. + +
Invalid compute style + +
Self-explanatory. +
Invalid cutoffs in pair_write command
Inner cutoff must be larger than 0.0 and less than outer cutoff. @@ -1468,10 +1663,6 @@ or cause multiple files to be written.
Dumps frequency must be 1 or greater. -
Invalid dump_modify threshhold operator - -
Operator keyword used for threshhold specification in not recognized. -
Invalid dump style
The choice of dump style is unknown. @@ -1486,9 +1677,9 @@ or cause multiple files to be written.
Filenames used with the dump xyz style cannot be binary or cause files to be written by each processor. -
Invalid group ID in neigh_modify command +
Invalid dump_modify threshhold operator -
A group ID used in the neigh_modify command does not exist. +
Operator keyword used for threshhold specification in not recognized.
Invalid fix style @@ -1498,6 +1689,10 @@ to be written by each processor.
Value read from beginning of restart file is not recognized. +
Invalid group ID in neigh_modify command + +
A group ID used in the neigh_modify command does not exist. +
Invalid improper style
The choice of improper style is unknown. @@ -1515,18 +1710,18 @@ improper types.
Keyword used in list of table parameters is not recognized. -
Invalid keyword in thermo_style command +
Invalid keyword in thermo_style custom command -
One or more attribute keywords are not recognized. - -
Invalid keyword in variable equal command - -
One or more attribute keywords are not recognized. +
One or more specified keywords are not recognized.
Invalid kspace style
The choice of kspace style is unknown. +
Invalid math/group function in variable equal command + +
Self-explanatory. +
Invalid natoms for dump dcd
Natoms is initially 0 which is not valid for the dump dcd style. @@ -1540,6 +1735,11 @@ Natoms must be constant for the duration of the simulation.
Natoms is initially 0 which is not valid for the dump xyz style. +
Invalid option in lattice command for non-user style + +
A keyword is specified in the lattice command which is +only usable when the lattice style is "user". +
Invalid order of forces within respa levels
For respa, ordering of force computations within respa levels must @@ -1571,9 +1771,10 @@ kspace, etc.
Self-explanatory. Check the input script. -
Invalid temperature style +
Invalid thermo keyword in variable equal command -
The choice of temperature style is unknown. +
The keyword in the equal variable equation was not recognized as a +thermodynamic keyword.
Invalid type for dipole set @@ -1594,6 +1795,11 @@ of atom types (bond types, angle types, etc).
Next command in input script must set variables from "a" to "z". +
Invalid variable name in variable equal command + +
The variable name in the equal variable equation was not recognized as +a variable name. +
Invalid variable name
Variable name used in an input script line is invalid. @@ -1603,15 +1809,11 @@ of atom types (bond types, angle types, etc).
Variable styles equal and world cannot be used in a next command. -
Invalid vector in variable equal command - -
One or more vector names are not recognized. -
Invoked pair single on pair style none
A command (e.g. a dump) attempted to invoke the single() function on a pair style none, which is illegal. You are probably attempting to -compute per-atom quantities with an undefined pair style. +compute per-atom quantities with an undefined pair style.
KSpace style has not yet been set @@ -1622,11 +1824,35 @@ compute per-atom quantities with an undefined pair style.
Setting a kspace style requires that a pair style with a long-range Coulombic component be selected. +
Keyword %s in MEAM parameter file not recognized + +
Self-explanatory. +
Label wasn't found in input script
Self-explanatory. -
Lattice style incompatible with dimension +
Lattice orient vectors are not orthogonal + +
The three specified lattice orientation vectors must be mutually +orthogonal. + +
Lattice orient vectors are not right-handed + +
The three specified lattice orientation vectors must create a +right-handed coordinate system such that a1 cross a2 = a3. + +
Lattice primitive vectors are colinear + +
The specified lattice primitive vectors do not for a unit cell with +non-zero volume. + +
Lattice settings are not compatible with 2d simulation + +
One or more of the specified lattice vectors has a non-zero z +component. + +
Lattice style incompatible with simulation dimension
2d simulation can use sq, sq2, or hex lattice. 3d simulation can use sc, bcc, or fcc lattice. @@ -1639,6 +1865,10 @@ sc, bcc, or fcc lattice.
A thermodynamic computation has detected lost atoms. +
MEAM library error %d + +
A call to the MEAM Fortran library returned an error. +
Marsaglia RNG cannot use 0 seed
The random number generator use for the fix langevin command cannot @@ -1649,16 +1879,16 @@ use 0 as an initial seed.
The mass command cannot be used before a read_data, read_restart, or create_box command. -
Minimize command before simulation box is defined - -
The minimize command cannot be used before a read_data, read_restart, -or create_box command. -
Min_style command before simulation box is defined
The min_style command cannot be used before a read_data, read_restart, or create_box command. +
Minimize command before simulation box is defined + +
The minimize command cannot be used before a read_data, read_restart, +or create_box command. +
More than one freeze fix
You can only define one freeze fix. @@ -1764,15 +1994,24 @@ section.
Cannot use just the inner or outer option with respa without using the other. -
Must specify a region in fix insert +
Must specify a region in fix deposit + +
The region keyword must be specified with this fix. + +
Must specify a region in fix pour + +
The region keyword must be specified with this fix. + +
Must use -in switch with multiple partitions + +
A multi-partition simulation cannot read the input script from stdin. +The -in command-line option must be used to specify a file. + +
Must use a block or cylinder region with fix pour
Self-explanatory. -
Must use a block or cylinder region with fix insert - -
Self-explanatory. - -
Must use a block region with fix insert for 2d simulations +
Must use a block region with fix pour for 2d simulations
Self-explanatory. @@ -1784,33 +2023,27 @@ other.
Self-explanatory. -
Must use atom style dipole with chosen thermo settings - -
A thermo quantity being printed can only be computed if the atom -style includes dipole quantities. - -
Must use a z-axis cylinder with fix insert +
Must use a z-axis cylinder with fix pour
The axis of the cylinder region used with the fix insert command must be oriented along the z dimension. +
Must use atom style dipole with compute rotate/dipole + +
Self-explanatory. +
Must use atom style dpd with pair style dpd
Self-explanatory. +
Must use atom style granular with compute rotate/gran + +
Self-explanatory. +
Must use atom style granular with pair style granular
Self-explanatory. -
Must use atom style granular with chosen thermo settings - -
If granular thermo info is to be output, must use atom style -granular. - -
Must use atom style granular with granular thermo output - -
If atom style is granular, must use thermo style granular or custom. -
Must use charged atom style with fix efield
The atom style being used does not allow atoms to have assigned @@ -1830,32 +2063,28 @@ charges. Hence it will not work with this choice of pair style.
Self-explanatory. -
Must use fix gran/diag with granular pair style - -
Self-explanatory. -
Must use fix gravity chute with atom style granular
Self-explanatory. -
Must use fix gravity spherical with atom style granular - -
Self-explanatory. -
Must use fix gravity gradient with atom style granular
Self-explanatory. -
Must use fix gravity with fix insert +
Must use fix gravity spherical with atom style granular + +
Self-explanatory. + +
Must use fix gravity with fix pour
Insertion of granular particles must be done under the influence of gravity. -
Must use fix insert with atom style granular +
Must use fix nve/gran with atom style granular
Self-explanatory. -
Must use fix nve/gran with atom style granular +
Must use fix pour with atom style granular
Self-explanatory. @@ -1863,20 +2092,16 @@ gravity.
Self-explanatory. -
Must use -in switch with multiple partitions - -
A multi-partition simulation cannot read the input script from stdin. -The -in command-line option must be used to specify a file. - -
Must use lj units with atom style granular - -
Self-explanatory. -
Must use molecular atom style with neigh_modify exclude molecule -
Self-explanatory. +
The atom style must define a molecule ID to use the exclude +option. -
Must use region with side = in with fix insert +
Must use region with side = in with fix deposit + +
Self-explanatory + +
Must use region with side = in with fix pour
Self-explanatory. @@ -1916,6 +2141,10 @@ after a read_data, read_restart, or create_box command.
The header of the data file indicated that atoms would be included, but they were not present. +
No basis atoms in lattice + +
Basis atoms must be defined for lattice style user. +
No bonds allowed with this atom style
Self-explanatory. Check data file. @@ -1933,6 +2162,11 @@ output to dump file.
Self-explanatory. Check data file. +
No matching element in EAM potential file + +
The EAM potential file does not contain elements that match the +requested elements. +
No rigid bodies defined by fix rigid
Self-explanatory. @@ -1942,24 +2176,15 @@ output to dump file.
Swap frequency in temper command must evenly divide the total # of timesteps. -
Non-orthogonal lattice vectors - -
Self-explanatory. - -
One or zero atoms in rigid body - -
Any rigid body defined by the fix rigid command must contain 2 or more -atoms. -
One or more atoms belong to multiple rigid bodies
Two or more rigid bodies defined by the fix rigid command cannot contain the same atom. -
Orientation vectors are not right-handed +
One or zero atoms in rigid body -
The 3 vectors defined by the orient command must form a right-handed -coordinate system. +
Any rigid body defined by the fix rigid command must contain 2 or more +atoms.
Out of range atoms - cannot compute PPPM @@ -1967,23 +2192,16 @@ coordinate system. point that is not owned by a processor. This is usually because an atom has moved to far in a single timestep. -
Pair distance < table inner cutoff +
POEMS fix must come before NPT/NPH fix -
Two atoms are closer together than the pairwise table allows. - -
Pair distance > table outer cutoff - -
Two atoms are further apart than the pairwise table allows. - -
Pair table parameters did not set N - -
List of pair table parameters must include N setting. +
NPT/NPH fix must be defined in input script after all poems fixes, +else the fix contribution to the pressure virial is incorrect.
PPPM grid is too large
The global PPPM grid is larger than OFFSET in one or more dimensions. OFFSET is currently set to 4096. You likely need to decrease the -requested precision. +requested precision.
PPPM order cannot be greater than %d @@ -2004,6 +2222,14 @@ kspace_modify command will reduce the stencil distance.
One or more pairwise cutoffs are too short to use with the specified rRESPA cutoffs. +
Pair distance < table inner cutoff + +
Two atoms are closer together than the pairwise table allows. + +
Pair distance > table outer cutoff + +
Two atoms are further apart than the pairwise table allows. +
Pair inner cutoff < Respa interior cutoff
One or more pairwise cutoffs are too short to use with the specified @@ -2013,20 +2239,43 @@ rRESPA cutoffs.
The specified cutoffs for the pair style are inconsistent. +
Pair style MEAM requires newton pair on + +
See the newton command. This is a restriction to use the MEAM +potential. + +
Pair style Stillinger-Weber requires atom IDs + +
This is a requirement to use the SW potential. + +
Pair style Stillinger-Weber requires newton pair on + +
See the newton command. This is a restriction to use the SW +potential. + +
Pair style Tersoff requires atom IDs + +
This is a requirement to use the Tersoff potential. + +
Pair style Tersoff requires newton pair on + +
See the newton command. This is a restriction to use the Tersoff +potential. +
Pair style does not support bond_style quartic
The pair style does not have a single() function, so it can not be invoked by bond_style quartic. -
Pair style does not support dumping per-atom energy +
Pair style does not support computing per-atom energy -
The pair style does not have a single() function, so it can not be -invoked by the dump command. +
The pair style does not have a single() function, so it can +not be used to dump per-atom energy. -
Pair style does not support dumping per-atom stress +
Pair style does not support computing per-atom stress -
The pair style does not have a single() function, so it can not be -invoked by the dump command. +
The pair style does not have a single() function, so it can +not be used to dump per-atom stress.
Pair style does not support pair_write @@ -2045,24 +2294,22 @@ cannot be tracked by the granular pair potential.
Pair style hybrid cannot have hybrid as an argument -
Self-explanatory. Check the input script. +
Self-explanatory.
Pair style hybrid cannot use same pair style twice
The sub-style arguments of pair_style hybrid cannot be duplicated. Check the input script. -
Pair style is incompatible with DihedralCharmm - -
When using a dihedral style charmm, a pair style with a CHARMM -component must also be selected, so that 1-4 pairwise coefficients are -specified. -
Pair style is incompatible with KSpace style
If a pair style with a long-range Coulombic component is selected, then a kspace style must also be used. +
Pair style is incompatible with compute rotate/dipole + +
The pair style is not of a dipole style. +
Pair style lj/cut/coul/long/tip4p requires atom IDs
There are no atom IDs defined in the system and the TIP4P potential @@ -2079,6 +2326,10 @@ molecule adds forces to atoms owned by other processors. cutoffs for all atom type pairs must all be the same, since the long-range solver starts at that cutoff. +
Pair table parameters did not set N + +
List of pair table parameters must include N setting. +
Pair_coeff command before pair_style is defined
Self-explanatory. @@ -2100,16 +2351,36 @@ read_restart, or create_box command.
Self-explanatory. -
POEMS fix must come before NPT/NPH fix +
Potential file has duplicate entry -
NPT/NPH fix must be defined in input script after all poems fixes, -else the fix contribution to the pressure virial is incorrect. +
The potential file for a SW or Tersoff potential has more than +one entry for the same 3 ordered elements. + +
Potential file is missing an entry + +
The potential file for a SW or Tersoff potential does not have a +needed entry.
Potential with shear history requires newton pair off
Granular potentials that include shear history effects can only be run with a newton setting where pairwise newton is "off". +
Press ID for fix nph does not exist + +
The compute ID needed to compute pressure for the fix does not +exist. + +
Press ID for fix npt does not exist + +
The compute ID needed to compute pressure for the fix does not +exist. + +
Press ID for thermo does not exist + +
The compute ID needed to compute pressure for thermodynamics does not +exist. +
Proc grid in z != 1 for 2d simulation
There cannot be more than 1 processor in the z dimension of a 2d @@ -2162,11 +2433,6 @@ or create_box command. to processors. This is likely due to some atom coordinates being outside a non-periodic simulation box. -
Requested atom types in EAM setfl file do not exist - -
Atom type specified in pair_style eam command does not match number of -types in setfl potential file. -
Respa inner cutoffs are invalid
The first cutoff must be <= the second cutoff. @@ -2183,6 +2449,10 @@ types in setfl potential file.
Respa cannot be used with the granular atom style. +
Reuse of compute ID + +
A compute ID cannot be used twice. +
Reuse of dump ID
A dump ID cannot be used twice. @@ -2191,10 +2461,6 @@ types in setfl potential file.
A region ID cannot be used twice. -
Reuse of temperature ID - -
A temperature ID cannot be used twice. -
Rigid body has degenerate moment of inertia
Fix poems will only work with bodies (collections of atoms) that have @@ -2212,10 +2478,6 @@ incorrect.
The run command cannot be used before a read_data, read_restart, or create_box command. -
Run command upto value is before current timestep - -
Self-explanatory. -
Run command start value is after start of run
Self-explanatory. @@ -2224,6 +2486,10 @@ create_box command.
Self-explanatory. +
Run command upto value is before current timestep + +
Self-explanatory. +
Run_style command before simulation box is defined
The run_style command cannot be used before a read_data, @@ -2287,51 +2553,6 @@ SHAKE fix contribution to the pressure virial is incorrect.
The variable specified with a $ symbol in an input script command has not been previously defined with a variable command. -
Target T for fix nvt cannot be 0.0 - -
Self-explanatory. - -
Target T for fix npt cannot be 0.0 - -
Self-explanatory. - -
Temperature region ID does not exist - -
The region ID specified in the temperature command does not exist. - -
Temper command before simulation box is defined - -
The temper command cannot be used before a read_data, read_restart, or -create_box command. - -
Tempering fix ID is not defined - -
The fix ID specified by the temper command does not exist. - -
Tempering fix is not valid - -
The fix specified by the temper command is not one that controls -temperature (nvt or langevin). - -
Thermodynamics not computed on tempering swap steps - -
The thermo command must insure that thermodynamics (including energy) -is computed on the timesteps that tempering swaps are attempted. - -
Thermodynamics must compute PE for temper - -
The thermo style must insure that thermodynamics computations include -potential energy when tempering is performed. - -
Thermo_style command before simulation box is defined - -
The thermo_style command cannot be used before a read_data, -read_restart, or create_box command. - -
Timestep must be >= 0 - -
Specified timestep size is invalid. -
TIP4P hydrogen has incorrect atom type
The TIP4P pairwise computation found an H atom whose type does not @@ -2347,6 +2568,124 @@ within a water molecule.
The target file for the fix tmd command did not list all atoms in the fix group. +
Target T for fix npt cannot be 0.0 + +
Self-explanatory. + +
Target T for fix nvt cannot be 0.0 + +
Self-explanatory. + +
Temp ID for fix nph does not exist + +
The compute ID needed to compute temperature for the fix does not +exist. + +
Temp ID for fix npt does not exist + +
The compute ID needed to compute temperature for the fix does not +exist. + +
Temp ID for fix nvt does not exist + +
The compute ID needed to compute temperature for the fix does not +exist. + +
Temp ID for fix temp/rescale does not exist + +
The compute ID needed to compute temperature for the fix does not +exist. + +
Temp ID of press ID for fix nph does not exist + +
The compute ID needed to compute temperature within the pressure +compute ID for the fix does not exist. + +
Temp ID of press ID for fix npt does not exist + +
The compute ID needed to compute temperature within the pressure +compute ID for the fix does not exist. + +
Temper command before simulation box is defined + +
The temper command cannot be used before a read_data, read_restart, or +create_box command. + +
Temperature region ID does not exist + +
The region ID specified in the temperature command does not exist. + +
Tempering fix ID is not defined + +
The fix ID specified by the temper command does not exist. + +
Tempering fix is not valid + +
The fix specified by the temper command is not one that controls +temperature (nvt or langevin). + +
Thermo compute ID does not compute scalar info + +
The specified compute ID does not compute a scalar quantity +as requested. + +
Thermo compute ID does not compute vector info + +
The specified compute ID does not compute a vector quantity as +requested. + +
Thermo compute ID vector is not large enough + +
The specified compute ID does not compute a large enough vector +quantity for the requested index. + +
Thermo style does not use drot + +
Cannot use thermo_modify to set this parameter since the thermo_style +is not computing this quantity. + +
Thermo style does not use grot + +
Cannot use thermo_modify to set this parameter since the thermo_style +is not computing this quantity. + +
Thermo style does not use press + +
Cannot use thermo_modify to set this parameter since the thermo_style +is not computing this quantity. + +
Thermo style does not use temp + +
Cannot use thermo_modify to set this parameter since the thermo_style +is not computing this quantity. + +
Thermo_modify press ID does not compute pressure + +
The specified compute ID does not compute pressure. + +
Thermo_modify temp ID does not compute temperature + +
The specified compute ID does not compute temperature. + +
Thermo_style command before simulation box is defined + +
The thermo_style command cannot be used before a read_data, +read_restart, or create_box command. + +
Thermodynamics must compute PE for temper + +
The thermo style must insure that thermodynamics computations include +potential energy when tempering is performed. + +
Thermodynamics not computed on tempering swap steps + +
The thermo command must insure that thermodynamics (including energy) +is computed on the timesteps that tempering swaps are attempted. + +
Timestep must be >= 0 + +
Specified timestep size is invalid. +
Too big a problem to replicate with molecular atom style
Molecular problems cannot become bigger than 2^31 atoms (or bonds, @@ -2358,26 +2697,21 @@ stored in 32 bit quantities.
Table size specified via pair_modify command does not work with your machine's floating point representation. -
Too large an atom type in create_atoms command - -
The atoms to be created by the create_atoms command must have a valid -type. -
Too many exponent bits for lookup table
Table size specified via pair_modify command does not work with your machine's floating point representation. -
Too many mantissa bits for lookup table - -
Table size specified via pair_modify command does not work with your -machine's floating point representation. -
Too many groups
The maximum number of atom groups (including the "all" group) is given by MAX_GROUP in group.cpp and is 32. +
Too many mantissa bits for lookup table + +
Table size specified via pair_modify command does not work with your +machine's floating point representation. +
Too many masses for fix shake
The fix shake command cannot list more masses than there are atom @@ -2414,9 +2748,10 @@ section. Something is wrong with the format of the data file.
The units command cannot be used after a read_data, read_restart, or create_box command. -
Unknown atom style in restart file +
Universe/uloop variable count < # of partitions -
The atom style stored in the restart file is not recognized by LAMMPS. +
A universe or uloop style variable must specify a number of values >= to the +number of processor partitions.
Unknown command: %s @@ -2435,45 +2770,60 @@ LAMMPS.
Style of table is invalid for use with pair_style table command. -
Universe variable count < # of partitions +
Unrecognized lattice type in MEAM file 1 -
A world-style variable must specify a number of values >= to the -number of processor partitions. +
The lattice type in an entry of the MEAM library file is not +valid. + +
Unrecognized lattice type in MEAM file 2 + +
The lattice type in an entry of the MEAM parameter file is not +valid. + +
Use of compute temp/ramp with undefined lattice + +
Must use lattice command with compute temp/ramp command if units +option is set to lattice.
Use of displace_atoms with undefined lattice
Must use lattice command with displace_atoms command if units option is set to lattice. +
Use of fix deposit with undefined lattice + +
Must use lattice command with compute fix deposit command if units +option is set to lattice. +
Use of fix indent with undefined lattice
The lattice command must be used to define a lattice before using the fix indent command. +
Use of fix recenter with undefined lattice + +
Must use lattice command with fix recenter command if units option is +set to lattice. +
Use of region with undefined lattice
If scale = lattice (the default) for the region command, then a lattice must first be defined via the lattice command. -
Use of temperature ramp with undefined lattice - -
If scale = lattice (the default) for the temperature ramp command, -then a lattice must first be defined via the lattice command. -
Use of velocity with undefined lattice
If scale = lattice (the default) for the velocity set or velocity ramp command, then a lattice must first be defined via the lattice command. -
Using variable equal keyword before simulation box is defined +
Variable compute ID does not compute scalar info -
Cannot use simulation domain keywords in a equal style variable -definition until the simulation box has been defined. +
The specified compute ID does not compute a scalar quantity +as requested. -
Using variable equal keyword before initial run +
Variable compute ID vector is not large enough -
Cannot use thermodynamic keywords in a equal style variable definition -until a simulation run has been performed. +
The specified compute ID does not compute a large enough vector +quantity for the requested index.
Variable equal group ID does not exist @@ -2492,6 +2842,11 @@ or create_box command.
Self-explanatory. +
Velocity temp ID does not compute temperature + +
The compute ID given to the velocity command must compute +temperature. +
World variable count doesn't match # of partitions
A world-style variable must specify a number of values equal to the @@ -2502,18 +2857,22 @@ number of processor partitions.
The write_restart command cannot be used before a read_data, read_restart, or create_box command. +
Zero-length lattice orient vector + +
Self-explanatory. +

Warnings:

-
FENE bond too long: %d %g +
FENE bond too long: %d %d %d %g
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: %d %d %d %g +
FENE bond too long: %d %g
A FENE bond has stretched dangerously far. It's interaction strength will be truncated to attempt to prevent the bond from blowing up. @@ -2539,32 +2898,35 @@ many overlaps detected.
A thermodynamic computation has detected lost atoms. -
Mismatch between velocity and temperature groups +
Mismatch between velocity and compute groups
The temperature computation used by the velocity command will not be -on the same group of atoms that velocities are being set for. This is -probably not what you want. +on the same group of atoms that velocities are being set for. -
More than one dump custom with a centro attribute +
More than one compute centro/atom defined -
Each dump custom command that uses a per-atom centro attribute will -cause a full neighbor list to be built and looped over. Thus it may -be inefficient to use this attribute in multiple dump custom -commands. +
This may be inefficient, since computing this quantity requires a full +neighbor list to be built. -
More than one dump custom with a stress attribute +
More than one compute epair/atom defined -
Each dump custom command that uses a per-atom stress tensor attribute -will cause the neighbor list to be looped over and inter-processor -communication to be performed. Thus it may be inefficient to use -these attributes in multiple dump custom commands. +
This may be inefficient, since computing this quantity requires +neighbor list access and communication. -
More than one dump custom with an energy attribute +
More than one compute etotal/atom defined -
Each dump custom command that uses a per-atom energy attribute will -cause the neighbor list to be looped over and inter-processor -communication to be performed. Thus it may be inefficient to use this -attribute in multiple dump custom commands. +
This may be inefficient, since computing this quantity requires +neighbor list access and communication. + +
More than one compute ke/atom defined + +
This may be inefficient, since computing this quantity requires +looping over all atoms. + +
More than one compute stress/atom defined + +
This may be inefficient, since computing this quantity requires +neighbor list access and communication.
More than one msd fix @@ -2595,6 +2957,12 @@ fix rigid.
This is computationally inefficient. +
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. +
Replacing a fix, but new group != old group
The ID and style of a fix match for a fix you are changing with a fix @@ -2709,13 +3077,6 @@ all atoms. Since NPH computes a global pressure, the kinetic energy contribution from the temperature is assumed to also be for all atoms. Thus the pressure used by NPH could be inaccurate. -
Temperature for NPH is style region - -
User-assigned temperature to NPH fix has style region. Since NPT -computes a global pressure, the kinetic energy contribution from the -temperature is assumed to also be for all atoms. Thus the pressure -used by NPT could be inaccurate. -
Temperature for NPT is not for group all
User-assigned temperature to NPT fix does not compute temperature for @@ -2723,27 +3084,6 @@ all atoms. Since NPT computes a global pressure, the kinetic energy contribution from the temperature is assumed to also be for all atoms. Thus the pressure used by NPT could be inaccurate. -
Temperature for NPT is style region - -
User-assigned temperature to NPT fix has style region. Since NPT -computes a global pressure, the kinetic energy contribution from the -temperature is assumed to also be for all atoms. Thus the pressure -used by NPT could be inaccurate. - -
Temperature for NVT is style region - -
User-assigned temperature to NVT fix has style region. Since NVT is a -Nose/Hoover formulation that tracks average properties of a collection -of atoms over time, it may be inaccurate to do this if the atoms -in the region change. - -
Temperature for temp/rescale is style region - -
User-assigned temperature to temp/rescale fix has style region, but -the temp/rescale fix did not specify a region. This means the -temperature may be computed on a different set of atoms than are -rescaled. -
Temperature for thermo pressure is not for group all
User-assigned temperature to thermo via the thermo_modify command does @@ -2752,25 +3092,12 @@ 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. -
Temperature for thermo pressure is style region - -
User-assigned temperature to thermo via the thermo_modify command has -style region. Since thermo computes a global pressure, the kinetic -energy contribution from the temperature is assumed to also be for all -atoms. Thus the pressure printed by thermo could be inaccurate. -
Using pair tail corrections with nonperiodic system
This is probably a bogus thing to do, since tail corrections are computed by integrating the density of a periodic system out to infinity. -
Using variable equal keyword with non-current thermo - -
The variable expression is being evaluated with a thermodynamic -quantity on a timestep when thermodynamic information may not be -current. -
diff --git a/doc/Section_errors.txt b/doc/Section_errors.txt index 991c37036b..0963ce9b09 100644 --- a/doc/Section_errors.txt +++ b/doc/Section_errors.txt @@ -143,11 +143,6 @@ angle_coeff command before running a simulation. :dd All bond coefficients must be set in the data file or by the bond_coeff command before running a simulation. :dd -{All EAM pair coeffs are not set} :dt - -All EAM pair coefficients must be set in the data file or by the -pair_coeff command before running a simulation. :dd - {All dihedral coeffs are not set} :dt All dihedral coefficients must be set in the data file or by the @@ -176,7 +171,7 @@ command. :dd All pair coefficients must be set in the data file or by the pair_coeff command before running a simulation. :dd -{All universe variables must have same # of values} :dt +{All universe/uloop variables must have same # of values} :dt Self-explanatory. :dd @@ -184,13 +179,6 @@ Self-explanatory. :dd Self-explanatory. :dd -{Angle atoms %d %d %d missing on proc %d at step %d} :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 atom missing in delete_bonds} :dt The delete_bonds command cannot find one or more atoms in a particular @@ -203,11 +191,32 @@ The set command cannot find one or more atoms in a particular angle on a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid angle. :dd +{Angle atoms %d %d %d missing on proc %d at step %d} :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 +coefficients. The angle style used in the angle_coeff command or read +from a restart file is not recognized. :dd + {Angle coeffs are not set} :dt No angle coefficients have been assigned in the data file or via the angle_coeff command. :dd +{Angle style hybrid cannot have hybrid as an argument} :dt + +Self-explanatory. :dd + +{Angle style hybrid cannot use same angle style twice} :dt + +Self-explanatory. :dd + {Angle_coeff command before angle_style is defined} :dt Coefficients cannot be set in the data file or via the angle_coeff @@ -222,11 +231,9 @@ read_restart, or create_box command. :dd The chosen atom style does not allow for angles to be defined. :dd -{Angle coeff for hybrid has invalid style} :dt +{Angle_style command when no angles allowed} :dt -Angle style hybrid uses another angle style as one of its -coefficients. The angle style used in the angle_coeff command or read -from a restart file is not recognized. :dd +The chosen atom style does not allow for angles to be defined. :dd {Angles assigned incorrectly} :dt @@ -238,24 +245,11 @@ definitions. :dd The data file header lists angles but no angle types. :dd -{Angle style hybrid cannot have hybrid as an argument} :dt - -Self-explanatory. :dd - -{Angle style hybrid cannot use same angle style twice} :dt - -Self-explanatory. :dd - {Another input script is already being processed} :dt Cannot attempt to open a 2nd input script, when the original file is still being processed. :dd -{Atom count is inconsistent, cannot write restart file} :dt - -Sum of atoms across processors does not equal initial total count. -This is probably because you have lost some atoms. :dd - {Atom IDs must be consecutive for dump dcd} :dt Self-explanatory. :dd @@ -268,30 +262,30 @@ Self-explanatory. :dd Self-explanatory. :dd +{Atom count is inconsistent, cannot write restart file} :dt + +Sum of atoms across processors does not equal initial total count. +This is probably because you have lost some atoms. :dd + {Atom in too many rigid bodies - boost MAXBODY} :dt Fix poems has a parameter MAXBODY (in fix_poems.cpp) which determines the maximum number of rigid bodies a single atom can belong to (i.e. a multibody joint). The bodies you have defined exceed this limit. :dd +{Atom style hybrid cannot have hybrid as an argument} :dt + +Self-explanatory. :dd + +{Atom style hybrid cannot use same atom style twice} :dt + +Self-explanatory. :dd + {Atom_modify command after simulation box is defined} :dt The atom_modify command cannot be used after a read_data, read_restart, or create_box command. :dd -{Atom_modify command before atom_style command} :dt - -The atom_modify command cannot be used before an atom style has -been defined. :dd - -{Atom style granular and dpd cannot be used together} :dt - -Self-explanatory. :dd - -{Atom style hybrid cannot have hybrid as an argument} :dt - -Self-explanatory. Check the input script. :dd - {Atom_style command after simulation box is defined} :dt The atom_style command cannot be used after a read_data, @@ -325,15 +319,15 @@ Kspace_modify value for the slab/volume keyword must be >= 2.0. :dd Cannot use pair tables on this machine, because of word sizes. Use the pair_modify command with table 0 instead. :dd -{Bitmapped table is incorrect length in table file} :dt - -Number of table entries is not a correct power of 2. :dd - {Bitmapped table in file does not match requested table} :dt Setting for bitmapped table in pair_coeff command must match table in file exactly. :dd +{Bitmapped table is incorrect length in table file} :dt + +Number of table entries is not a correct power of 2. :dd + {Bond and angle potentials must be defined for TIP4P} :dt Cannot use TIP4P pair potential unless bond and angle potentials @@ -364,6 +358,29 @@ Bond style hybrid uses another bond style as one of its coefficients. The bond style used in the bond_coeff command or read from a restart file is not recognized. :dd +{Bond coeffs are not set} :dt + +No bond coefficients have been assigned in the data file or via the +bond_coeff command. :dd + +{Bond potential must be defined for SHAKE} :dt + +Cannot use fix shake unless bond potential is defined. :dd + +{Bond style hybrid cannot have hybrid as an argument} :dt + +Self-explanatory. :dd + +{Bond style hybrid cannot use same bond style twice} :dt + +The sub-style arguments of bond_style hybrid cannot be duplicated. +Check the input script. :dd + +{Bond style quartic cannot be used with 3,4-body interactions} :dt + +No angle, dihedral, or improper styles can be defined when using +bond style quartic. :dd + {Bond_coeff command before bond_style is defined} :dt Coefficients cannot be set in the data file or via the bond_coeff @@ -378,14 +395,9 @@ read_restart, or create_box command. :dd The chosen atom style does not allow for bonds to be defined. :dd -{Bond coeffs are not set} :dt +{Bond_style command when no bonds allowed} :dt -No bond coefficients have been assigned in the data file or via the -bond_coeff command. :dd - -{Bond potential must be defined for SHAKE} :dt - -Cannot use fix shake unless bond potential is defined. :dd +The chosen atom style does not allow for bonds to be defined. :dd {Bonds assigned incorrectly} :dt @@ -396,20 +408,6 @@ This means there is something invalid about the topology definitions. :dd The data file header lists bonds but no bond types. :dd -{Bond style hybrid cannot have hybrid as an argument} :dt - -Self-explanatory. Check the input script. :dd - -{Bond style hybrid cannot use same bond style twice} :dt - -The sub-style arguments of bond_style hybrid cannot be duplicated. -Check the input script. :dd - -{Bond style quartic cannot be used with 3,4-body interactions} :dt - -No angle, dihedral, or improper styles can be defined when using -bond style quartic. :dd - {Both sides of boundary must be periodic} :dt Cannot specify a boundary as periodic only on the lo or hi side. Must @@ -450,25 +448,21 @@ LAMMPS failed to compute a valid PPPM grid spacing in the y dimension. :dd LAMMPS failed to compute a valid PPPM grid spacing in the z dimension. :dd -{Cannot create atoms with undefined lattice} :dt - -Must use the lattice command before using the create_atoms -command. :dd - {Cannot create an atom map unless atoms have IDs} :dt The simulation requires a mapping from global atom IDs to local atoms, but the atoms that have been defined have no IDs. :dd +{Cannot create atoms with undefined lattice} :dt + +Must use the lattice command before using the create_atoms +command. :dd + {Cannot create_box after simulation box is defined} :dt The create_box command cannot be used after a read_data, read_restart, or create_box command. :dd -{Cannot create_box until atom_style is defined} :dt - -Self-explanatory. :dd - {Cannot evaluate variable equal command} :dt Syntax or keyword names in mathematical expression are not @@ -490,19 +484,39 @@ Pressure can only be controlled on a dimension that is periodic. :dd Pressure can only be controlled on a dimension that is periodic. :dd -{Cannot fix volume/rescale on a non-periodic boundary} :dt - -Volume can only be rescaled on a dimension that is periodic. :dd - {Cannot fix uniaxial on non-periodic system} :dt Volume can only be rescaled uniaxially if system is periodic in all 3 dimensions. :dd +{Cannot fix volume/rescale on a non-periodic boundary} :dt + +Volume can only be rescaled on a dimension that is periodic. :dd + {Cannot have both pair_modify shift and tail set to yes} :dt These 2 options are contradictory. :dd +{Cannot open EAM potential file %s} :dt + +The specified EAM potential file cannot be opened. Check that the +path and name are correct. :dd + +{Cannot open MEAM potential file %s} :dt + +The specified MEAM potential 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 +and name are correct. :dd + +{Cannot open Tersoff potential file %s} :dt + +The specified Tersoff potential file cannot be opened. Check that the +path and name are correct. :dd + {Cannot open dir to search for restart file} :dt Using a "*" in the name of the restart file will open the current @@ -513,11 +527,6 @@ 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 EAM potential file %s} :dt - -The specified EAM potential file 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 @@ -570,20 +579,20 @@ Self-explanatory. :dd Self-explanatory. :dd -{Cannot open logfile} :dt +{Cannot open log.lammps} :dt -The LAMMPS log file named in a command-line argument cannot be opened. -Check that the path and name are correct. :dd +The default LAMMPS log file cannot be opened. Check that the +directory you are running in allows for files to be created. :dd {Cannot open logfile %s} :dt The LAMMPS log file specified in the input script cannot be opened. Check that the path and name are correct. :dd -{Cannot open log.lammps} :dt +{Cannot open logfile} :dt -The default LAMMPS log file cannot be opened. Check that the -directory you are running in allows for files to be created. :dd +The LAMMPS log file named in a command-line argument cannot be opened. +Check that the path and name are correct. :dd {Cannot open pair_write file} :dt @@ -617,10 +626,6 @@ created. :dd The read_data command cannot be used after a read_data, read_restart, or create_box command. :dd -{Cannot read_data until atom_style is defined} :dt - -Self-explanatory. :dd - {Cannot read_restart after simulation box is defined} :dt The read_restart command cannot be used after a read_data, @@ -676,9 +681,15 @@ setting in order to use a middle setting. :dd The attribute being set does not exist for the defined atom style. :dd -{Cannot use atom style granular with chosen thermo settings} :dt +{Cannot use Ewald with 2d simulation} :dt -Cannot output temperature or pressure with atom style granular. :dd +The kspace style ewald cannot be used in 2d simulations. You can use +2d Ewald in a 3d simulation; see the kspace_modify command. :dd + +{Cannot use PPPM with 2d simulation} :dt + +The kspace style pppm cannot be used in 2d simulations. You can use +2d PPPM in a 3d simulation; see the kspace_modify command. :dd {Cannot use delete_atoms unless atoms have IDs} :dt @@ -693,29 +704,19 @@ Your choice of atom style does not have bonds. :dd Your choice of atom style does not have bonds. :dd -{Cannot use Ewald with 2d simulation} :dt - -The kspace style ewald cannot be used in 2d simulations. You can use -2d Ewald in a 3d simulation; see the kspace_modify command. :dd - {Cannot use fix gravity vector with atom style granular} :dt Self-explanatory. :dd -{Cannot use fix nph with no per-type mass defined} :dt +{Cannot use fix nph without per-type mass defined} :dt The defined atom style uses per-atom mass, not per-type mass. :dd -{Cannot use fix npt with no per-type mass defined} :dt +{Cannot use fix npt without per-type mass defined} :dt The defined atom style uses per-atom mass, not per-type mass. :dd -{Cannot zero momentum of 0 atoms} :dt - -The collection of atoms for which momentum is being computed has no -atoms. :dd - -{Cannot use fix nvt with no per-type mass defined} :dt +{Cannot use fix nvt without per-type mass defined} :dt The defined atom style uses per-atom mass, not per-type mass. :dd @@ -723,10 +724,6 @@ The defined atom style uses per-atom mass, not per-type mass. :dd This fix is not yet enabled for this atom style. :dd -{Cannot use fix rigid with atom style granular} :dt - -This fix is not yet enabled for this atom style. :dd - {Cannot use fix shake with non-molecular system} :dt Your choice of atom style does not have bonds. :dd @@ -747,26 +744,16 @@ non-periodic z dimension. :dd The correction factors are only currently defined for 3d systems. :dd -{Cannot use PPPM with 2d simulation} :dt - -The kspace style pppm cannot be used in 2d simulations. You can use -2d PPPM in a 3d simulation; see the kspace_modify command. :dd - -{Cannot use region INF when box does not exist} :dt - -Regions that extend to the box boundaries can only be used after the -create_box command has been used. :dd - {Cannot use rRESPA with full neighbor lists} :dt Defined pair style uses full neighbor lists (as opposed to half neighbor lists), which are incompatible with the current implementation of rRESPA. :dd -{Cannot use vectors in variables unless atom map exists} :dt +{Cannot use region INF when box does not exist} :dt -Vectors require an atom map to be able to lookup the vector index. -Only atom styles with molecular information create a global map. :dd +Regions that extend to the box boundaries can only be used after the +create_box command has been used. :dd {Cannot use velocity create loop all unless atoms have IDs} :dt @@ -778,11 +765,25 @@ of velocity creation cannot be performed. :dd Atoms in the simulation to do not have consecutive IDs, so this style of velocity creation cannot be performed. :dd +{Cannot zero momentum of 0 atoms} :dt + +The collection of atoms for which momentum is being computed has no +atoms. :dd + {Command-line variable already exists} :dt Cannot use the -var command-line option to define the same variable more than once. :dd +{Compute pressure must use group all} :dt + +Self-explanatory. :dd + +{Compute pressure temp ID does not compute temperature} :dt + +The compute ID assigned to a pressure computation must compute +temperature. :dd + {Could not create 3d FFT plan} :dt The FFT setup in pppm failed. :dd @@ -791,6 +792,27 @@ The FFT setup in pppm failed. :dd The FFT setup in pppm failed. :dd +{Could not find compute ID to delete} :dt + +Self-explanatory. :dd + +{Could not find compute etotal/atom pre-compute ID} :dt + +The compute ID for calculating per-atom pairwise energy +does not exist. :dd + +{Could not find compute group ID} :dt + +Self-explanatory. :dd + +{Could not find compute pressure temp ID} :dt + +The compute ID for calculating temperature does not exist. :dd + +{Could not find compute_modify 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 @@ -803,26 +825,23 @@ Region ID used in the delete_atoms command does not exist. :dd A group ID used in the displace_atoms command does not exist. :dd -{Could not find dump_modify ID} :dt +{Could not find dump custom compute ID} :dt -A dump ID used in the dump_modify command does not exist. :dd +The compute ID needed by dump custom to compute a per-atom quantity +does not exist. :dd {Could not find dump group ID} :dt A group ID used in the dump command does not exist. :dd +{Could not find fix ID to delete} :dt + +Self-explanatory. :dd + {Could not find fix group ID} :dt A group ID used in the fix command does not exist. :dd -{Could not find fix_modify ID} :dt - -A fix ID used in the fix_modify command does not exist. :dd - -{Could not find fix_modify temperature ID} :dt - -A temperature ID used in the fix_modify command does not exist. :dd - {Could not find fix poems group ID} :dt A group ID used in the fix poems command does not exist. :dd @@ -839,37 +858,78 @@ A group ID used in the fix rigid command does not exist. :dd Self-explanatory. :dd -{Could not find temp_modify ID} :dt +{Could not find fix_modify ID} :dt -A temperature ID used in the temp_modify command does not exist. :dd +A fix ID used in the fix_modify command does not exist. :dd -{Could not find temperature group ID} :dt +{Could not find fix_modify press ID} :dt -A group ID used in the temperature command does not exist. :dd +The compute ID for computing pressure does not exist. :dd -{Could not find thermo temperature ID} :dt +{Could not find fix_modify temp ID} :dt -A temperature ID used in the thermo custom style does not exist. :dd +The compute ID for computing temperature does not exist. :dd -{Could not find thermo_modify temperature ID} :dt +{Could not find thermo custom compute ID} :dt -A temperature ID used in the thermo_modify command does not exist. :dd +The compute ID needed by thermo style custom to compute a requested +quantity does not exist. :dd + +{Could not find thermo custom fix ID} :dt + +The fix ID needed by thermo style custom to compute a requested +quantity does not exist. :dd + +{Could not find thermo custom variable ID} :dt + +The variable name needed by thermo style custom to compute a requested +quantity does not exist. :dd + +{Could not find thermo_modify drot ID} :dt + +The compute ID needed by thermo style custom to compute rotational +energy of dipolar atoms does not exist. :dd + +{Could not find thermo_modify grot ID} :dt + +The compute ID needed by thermo style custom to compute rotational +energy of granular atoms does not exist. :dd + +{Could not find thermo_modify press ID} :dt + +The compute ID needed by thermo style custom to compute pressure does +not exist. :dd + +{Could not find thermo_modify temp ID} :dt + +The compute ID needed by thermo style custom to compute temperature does +not exist. :dd {Could not find undump ID} :dt A dump ID used in the undump command does not exist. :dd -{Could not find unfix ID} :dt - -A fix ID used in the unfix command does not exist. :dd - {Could not find velocity group ID} :dt A group ID used in the velocity command does not exist. :dd -{Could not find velocity temperature ID} :dt +{Could not find velocity temp ID} :dt -A temperature ID used in the velocity command does not exist. :dd +The compute ID needed by the velocity command to compute temperature +does not exist. :dd + +{Could not pre-compute in variable equal} :dt + +Variable evaulation invokes a compute ID which requires pre-computation +by another compute ID. The 2nd compute ID does not exist. :dd + +{Cound not find dump_modify ID} :dt + +Self-explanatory. :dd + +{Create atoms hybrid sub-style does not exist} :dt + +Atom sub-style specified with create_atoms command does not exist. :dd {Create_atoms command before simulation box is defined} :dt @@ -880,20 +940,24 @@ read_restart, or create_box command. :dd A region ID used in the create_atoms command does not exist. :dd +{Create_box region ID does not exist} :dt + +A region ID used in the create_box command does not exist. :dd + {Create_box region must be of type inside} :dt The region used in the create_box command must not be an "outside" region. See the region command for details. :dd -{Create_box region ID does not exist} :dt - -A region ID used in the create_box command does not exist. :dd - {Cyclic loop in joint connections} :dt Fix poems cannot (yet) work with coupled bodies whose joints connect the bodies in a ring (or cycle). :dd +{Degenerate lattice primitive vectors} :dt + +Invalid set of 3 lattice vectors for lattice command. :dd + {Delete_atoms command before simulation box is defined} :dt The delete_atoms command cannot be used before a read_data, @@ -919,9 +983,9 @@ 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 find keyword in table file} :dt +{Did not find all elements in MEAM library file} :dt -Keyword used in pair_coeff command was not found in table file. :dd +The requested elements were not found in the MEAM file. :dd {Did not find fix shake partner info} :dt @@ -930,12 +994,9 @@ can be triggered if the delete_bonds command was used before fix shake, and it removed bonds without resetting the 1-2, 1-3, 1-4 weighting list via the special keyword. :dd -{Dihedral atoms %d %d %d %d missing on proc %d at step %d} :dt +{Did not find keyword in table file} :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 +Keyword used in pair_coeff command was not found in table file. :dd {Dihedral atom missing in delete_bonds} :dt @@ -949,6 +1010,37 @@ The set command cannot find one or more atoms in a particular dihedral on a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid dihedral. :dd +{Dihedral atoms %d %d %d %d missing on proc %d at step %d} :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 +in order for the 1-4 epsilon/sigma parameters to be defined. :dd + +{Dihedral coeff for hybrid has invalid style} :dt + +Dihedral style hybrid uses another dihedral style as one of its +coefficients. The dihedral style used in the dihedral_coeff command +or read from a restart file is not recognized. :dd + +{Dihedral coeffs are not set} :dt + +No dihedral coefficients have been assigned in the data file or via +the dihedral_coeff command. :dd + +{Dihedral style hybrid cannot have hybrid as an argument} :dt + +Self-explanatory. :dd + +{Dihedral style hybrid cannot use same dihedral style twice} :dt + +Self-explanatory. :dd + {Dihedral_coeff command before dihedral_style is defined} :dt Coefficients cannot be set in the data file or via the dihedral_coeff @@ -963,16 +1055,9 @@ read_restart, or create_box command. :dd The chosen atom style does not allow for dihedrals to be defined. :dd -{Dihedral coeff for hybrid has invalid style} :dt +{Dihedral_style command when no dihedrals allowed} :dt -Dihedral style hybrid uses another dihedral style as one of its -coefficients. The dihedral style used in the dihedral_coeff command -or read from a restart file is not recognized. :dd - -{Dihedral coeffs are not set} :dt - -No dihedral coefficients have been assigned in the data file or via -the dihedral_coeff command. :dd +The chosen atom style does not allow for dihedrals to be defined. :dd {Dihedrals assigned incorrectly} :dt @@ -984,14 +1069,6 @@ definitions. :dd The data file header lists dihedrals but no dihedral types. :dd -{Dihedral style hybrid cannot have hybrid as an argument} :dt - -Self-explanatory. :dd - -{Dihedral style hybrid cannot use same dihedral style twice} :dt - -Self-explanatory. :dd - {Dimension command after simulation box is defined} :dt The dimension command cannot be used after a read_data, @@ -1007,6 +1084,30 @@ read_restart, or create_box command. :dd The displace_atoms command cannot be used before a read_data, read_restart, or create_box command. :dd +{Domain too large for neighbor bins} :dt + +The domain has become extremely large so that neighbor bins cannot be +used. Most likely, one or more atoms have been blown out of the +simulation box to a great distance. :dd + +{Dump custom compute ID does not compute peratom info} :dt + +The compute ID used must compute peratom info, not +a global scalar or vector quantity. :dd + +{Dump custom compute ID does not compute scalar per atom} :dt + +The compute ID used must compute a single peratom datum. :dd + +{Dump custom compute ID does not compute vector per atom} :dt + +The compute ID used must compute a vector of peratom data. :dd + +{Dump custom compute ID vector is not large enough} :dt + +The compute ID vector of peratom data is not as large as is +being accessed. :dd + {Dump dcd must use group all} :dt Self-explanatory. :dd @@ -1019,13 +1120,18 @@ Every snapshot written by dump dcd must contain the same # of atoms. :dd Self-explanatory. :dd +{Dump xtc must use group all} :dt + +Self-explanatory. :dd + {Dump_modify region ID does not exist} :dt Self-explanatory. :dd -{Dump xtc must use group all} :dt +{Dumping an atom quantity that isn't allocated} :dt -Self-explanatory. :dd +The chosen atom style does not define the per-atom vector being +dumped. :dd {Failed to allocate %d bytes for array %s} :dt @@ -1042,9 +1148,13 @@ smaller simulation or on more processors. :dd The fix command cannot be used before a read_data, read_restart, or create_box command. :dd -{Fix insert region ID does not exist} :dt +{Fix deposit region ID does not exist} :dt -A region ID used in the fix insert command does not exist. :dd +Self-explanatory :dd + +{Fix gran/diag is incompatible with Pair style} :dt + +Must use atom style granular. :dd {Fix langevin period must be > 0.0} :dt @@ -1054,14 +1164,14 @@ The time window for temperature relaxation must be > 0 :dd Self-explanatory. :dd -{Fix msd group has no atoms} :dt - -Cannot compute diffusion for no atoms. :dd - {Fix momentum group has no atoms} :dt Self-explanatory. :dd +{Fix msd group has no atoms} :dt + +Cannot compute diffusion for no atoms. :dd + {Fix nph periods must be > 0.0} :dt The time window for pressure relaxation must be > 0 :dd @@ -1089,6 +1199,10 @@ The neighbor lists used by fix orient/fcc are messed up. If this error occurs, it is likely a bug, so send an email to the "developers"_http://lammps.sandia.gov/authors.html. :dd +{Fix pour region ID does not exist} :dt + +Self-explanatory. :dd + {Fix rdf requires a pair style be defined} :dt Cannot use the rdf fix unless a pair style with a cutoff has been @@ -1108,9 +1222,18 @@ Any fix tmd command must appear in the input script after all time integration fixes (nve, nvt, npt). See the fix tmd documentation for details. :dd -{Fix wall/gran can only be used with granular pair style} :dt +{Fix wall/gran is incompatible with Pair style} :dt -Self-explanatory. :dd +Must use a granular pair style to define the parameters needed for +this fix. :dd + +{Fix_modify press ID does not compute pressure} :dt + +The compute ID assigned to the fix must compute pressure. :dd + +{Fix_modify temp ID does not compute temperature} :dt + +The compute ID assigned to the fix must compute temperature. :dd {Found no restart file matching pattern} :dt @@ -1120,22 +1243,30 @@ When using a "*" in the restart file name, no matching file was found. :dd The pair_coeff command cannot be used with granular force fields. :dd -{Gravity must point in -y to use with fix insert in 2d} :dt +{Gravity must point in -y to use with fix pour in 2d} :dt Gravity must be pointing "down" in a 2d box. :dd -{Gravity must point in -z to use with fix insert in 3d} :dt +{Gravity must point in -z to use with fix pour in 3d} :dt Gravity must be pointing "down" in a 3d box, i.e. theta = 180.0. :dd +{Group ID does not exist} :dt + +A group ID used in the group command does not exist. :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 ID does not exist} :dt +{Group hybrid command requires atom style hybrid} :dt -A group ID used in the group command does not exist. :dd +Self-explanatory. :dd + +{Group hybrid sub-style does not exist} :dt + +The specified atom style is not defined by atom style hybrid. :dd {Group region ID does not exist} :dt @@ -1148,12 +1279,19 @@ documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see what is the offending line. :dd -{Improper atoms %d %d %d %d missing on proc %d at step %d} :dt +{Illegal Stillinger-Weber parameter} :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 +One or more of the coefficients defined in the potential file is +invalid. :dd + +{Illegal Tersoff parameter} :dt + +One or more of the coefficients defined in the potential file is +invalid. :dd + +{Illegal simulation box} :dt + +The lower bound of the simulation box is greater than the upper bound. :dd {Improper atom missing in delete_bonds} :dt @@ -1167,6 +1305,32 @@ The set command cannot find one or more atoms in a particular improper on a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid improper. :dd +{Improper atoms %d %d %d %d missing on proc %d at step %d} :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 +coefficients. The improper style used in the improper_coeff command +or read from a restart file is not recognized. :dd + +{Improper coeffs are not set} :dt + +No improper coefficients have been assigned in the data file or via +the improper_coeff command. :dd + +{Improper style hybrid cannot have hybrid as an argument} :dt + +Self-explanatory. :dd + +{Improper style hybrid cannot use same improper style twice} :dt + +Self-explanatory. :dd + {Improper_coeff command before improper_style is defined} :dt Coefficients cannot be set in the data file or via the improper_coeff @@ -1181,16 +1345,9 @@ read_restart, or create_box command. :dd The chosen atom style does not allow for impropers to be defined. :dd -{Improper coeff for hybrid has invalid style} :dt +{Improper_style command when no impropers allowed} :dt -Improper style hybrid uses another improper style as one of its -coefficients. The improper style used in the improper_coeff command -or read from a restart file is not recognized. :dd - -{Improper coeffs are not set} :dt - -No improper coefficients have been assigned in the data file or via -the improper_coeff command. :dd +The chosen atom style does not allow for impropers to be defined. :dd {Impropers assigned incorrectly} :dt @@ -1202,19 +1359,6 @@ definitions. :dd The data file header lists improper but no improper types. :dd -{Improper style hybrid cannot have hybrid as an argument} :dt - -Self-explanatory. :dd - -{Improper style hybrid cannot use same improper style twice} :dt - -Self-explanatory. :dd - -{Inconsistent dipole settings for some atoms} :dt - -Dipole moment must be 0 for non-dipole type atoms. Dipole moment must -be set for dipole type atoms. :dd - {Incorrect args for angle coefficients} :dt Self-explanatory. Check the input script or data file. :dd @@ -1250,10 +1394,26 @@ Must have periodic x,y dimensions and non-periodic z dimension to use Must have periodic x,y dimensions and non-periodic z dimension to use 2d slab option with PPPM. :dd +{Incorrect element names in EAM potential file} :dt + +The element names in the EAM file do not match those requested. :dd + +{Incorrect format in MEAM potential file} :dt + +Incorrect number of words per line in the potential file. :dd + +{Incorrect format in Stillinger-Weber potential file} :dt + +Incorrect number of words per line in the potential file. :dd + {Incorrect format in TMD target file} :dt Format of file read by fix tmd command is incorrect. :dd +{Incorrect format in Tersoff potential file} :dt + +Incorrect number of words per line in the potential file. :dd + {Incorrect multiplicity arg for dihedral coefficients} :dt Self-explanatory. Check the input script or data file. :dd @@ -1262,10 +1422,23 @@ Self-explanatory. Check the input script or data file. :dd Self-explanatory. Check the input script or data file. :dd +{Incorrect velocity format in data file} :dt + +Each atom style defines a format for the Velocity section +of the data file. The read-in lines do not match. :dd + {Incorrect weight arg for dihedral coefficients} :dt Self-explanatory. Check the input script or data file. :dd +{Input line too long after variable substitution} :dt + +This is a hard (very large) limit defined in the input.cpp file. :dd + +{Input line too long: %s} :dt + +This is a hard (very large) limit defined in the input.cpp file. :dd + {Insertion region extends outside simulation box} :dt Region specified with fix insert command extends outside the global @@ -1333,6 +1506,11 @@ The choice of atom style is unknown. :dd Atom types must range from 1 to specified # of types. :dd +{Invalid atom type in create_atoms command} :dt + +The create_box command specified the range of valid atom types. +An invalid type is being requested. :dd + {Invalid atom type in neighbor exclusion list} :dt Atom types must range from 1 to Ntypes inclusive. :dd @@ -1349,6 +1527,11 @@ Atom types must range from 1 to Ntypes inclusive. :dd Atom types must range from 1 to Ntypes inclusive. :dd +{Invalid atom vector in variable equal command} :dt + +See the list of allowed atom vectors in the doc page for +the variable command. :dd + {Invalid bond style} :dt The choice of bond style is unknown. :dd @@ -1379,6 +1562,18 @@ Cannot set class 2 coeffs in data file for this improper style. :dd One or more command-line arguments is invalid. Check the syntax of the command you are using to launch LAMMPS. :dd +{Invalid compute ID in variable equal} :dt + +The requested compute ID does not exist. :dd + +{Invalid compute ID index in variable equal} :dt + +The requested compute ID index is not supported by the compute. :dd + +{Invalid compute style} :dt + +Self-explanatory. :dd + {Invalid cutoffs in pair_write command} :dt Inner cutoff must be larger than 0.0 and less than outer cutoff. :dd @@ -1465,10 +1660,6 @@ or cause multiple files to be written. :dd Dumps frequency must be 1 or greater. :dd -{Invalid dump_modify threshhold operator} :dt - -Operator keyword used for threshhold specification in not recognized. :dd - {Invalid dump style} :dt The choice of dump style is unknown. :dd @@ -1483,9 +1674,9 @@ or cause multiple files to be written. :dd Filenames used with the dump xyz style cannot be binary or cause files to be written by each processor. :dd -{Invalid group ID in neigh_modify command} :dt +{Invalid dump_modify threshhold operator} :dt -A group ID used in the neigh_modify command does not exist. :dd +Operator keyword used for threshhold specification in not recognized. :dd {Invalid fix style} :dt @@ -1495,6 +1686,10 @@ The choice of fix style is unknown. :dd Value read from beginning of restart file is not recognized. :dd +{Invalid group ID in neigh_modify command} :dt + +A group ID used in the neigh_modify command does not exist. :dd + {Invalid improper style} :dt The choice of improper style is unknown. :dd @@ -1512,18 +1707,18 @@ One or more attribute keywords are not recognized. :dd Keyword used in list of table parameters is not recognized. :dd -{Invalid keyword in thermo_style command} :dt +{Invalid keyword in thermo_style custom command} :dt -One or more attribute keywords are not recognized. :dd - -{Invalid keyword in variable equal command} :dt - -One or more attribute keywords are not recognized. :dd +One or more specified keywords are not recognized. :dd {Invalid kspace style} :dt The choice of kspace style is unknown. :dd +{Invalid math/group function in variable equal command} :dt + +Self-explanatory. :dd + {Invalid natoms for dump dcd} :dt Natoms is initially 0 which is not valid for the dump dcd style. @@ -1537,6 +1732,11 @@ Natoms is initially 0 which is not valid for the dump xtc style. :dd Natoms is initially 0 which is not valid for the dump xyz style. :dd +{Invalid option in lattice command for non-user style} :dt + +A keyword is specified in the lattice command which is +only usable when the lattice style is "user". :dd + {Invalid order of forces within respa levels} :dt For respa, ordering of force computations within respa levels must @@ -1568,9 +1768,10 @@ The choice of region style is unknown. :dd Self-explanatory. Check the input script. :dd -{Invalid temperature style} :dt +{Invalid thermo keyword in variable equal command} :dt -The choice of temperature style is unknown. :dd +The keyword in the equal variable equation was not recognized as a +thermodynamic keyword. :dd {Invalid type for dipole set} :dt @@ -1591,6 +1792,11 @@ of atom types (bond types, angle types, etc). :dd Next command in input script must set variables from "a" to "z". :dd +{Invalid variable name in variable equal command} :dt + +The variable name in the equal variable equation was not recognized as +a variable name. :dd + {Invalid variable name} :dt Variable name used in an input script line is invalid. :dd @@ -1600,15 +1806,11 @@ Variable name used in an input script line is invalid. :dd Variable styles {equal} and {world} cannot be used in a next command. :dd -{Invalid vector in variable equal command} :dt - -One or more vector names are not recognized. :dd - {Invoked pair single on pair style none} :dt A command (e.g. a dump) attempted to invoke the single() function on a pair style none, which is illegal. You are probably attempting to -compute per-atom quantities with an undefined pair style. :dd +compute per-atom quantities with an undefined pair style. :dd {KSpace style has not yet been set} :dt @@ -1619,11 +1821,35 @@ Cannot use kspace_modify command until a kspace style is set. :dd Setting a kspace style requires that a pair style with a long-range Coulombic component be selected. :dd +{Keyword %s in MEAM parameter file not recognized} :dt + +Self-explanatory. :dd + {Label wasn't found in input script} :dt Self-explanatory. :dd -{Lattice style incompatible with dimension} :dt +{Lattice orient vectors are not orthogonal} :dt + +The three specified lattice orientation vectors must be mutually +orthogonal. :dd + +{Lattice orient vectors are not right-handed} :dt + +The three specified lattice orientation vectors must create a +right-handed coordinate system such that a1 cross a2 = a3. :dd + +{Lattice primitive vectors are colinear} :dt + +The specified lattice primitive vectors do not for a unit cell with +non-zero volume. :dd + +{Lattice settings are not compatible with 2d simulation} :dt + +One or more of the specified lattice vectors has a non-zero z +component. :dd + +{Lattice style incompatible with simulation dimension} :dt 2d simulation can use sq, sq2, or hex lattice. 3d simulation can use sc, bcc, or fcc lattice. :dd @@ -1636,6 +1862,10 @@ Moving atoms via the displace_atoms command lost one or more atoms. :dd A thermodynamic computation has detected lost atoms. :dd +{MEAM library error %d} :dt + +A call to the MEAM Fortran library returned an error. :dd + {Marsaglia RNG cannot use 0 seed} :dt The random number generator use for the fix langevin command cannot @@ -1646,16 +1876,16 @@ use 0 as an initial seed. :dd The mass command cannot be used before a read_data, read_restart, or create_box command. :dd -{Minimize command before simulation box is defined} :dt - -The minimize command cannot be used before a read_data, read_restart, -or create_box command. :dd - {Min_style command before simulation box is defined} :dt The min_style command cannot be used before a read_data, read_restart, or create_box command. :dd +{Minimize command before simulation box is defined} :dt + +The minimize command cannot be used before a read_data, read_restart, +or create_box command. :dd + {More than one freeze fix} :dt You can only define one freeze fix. :dd @@ -1761,15 +1991,24 @@ section. :dd Cannot use just the inner or outer option with respa without using the other. :dd -{Must specify a region in fix insert} :dt +{Must specify a region in fix deposit} :dt + +The region keyword must be specified with this fix. :dd + +{Must specify a region in fix pour} :dt + +The region keyword must be specified with this fix. :dd + +{Must use -in switch with multiple partitions} :dt + +A multi-partition simulation cannot read the input script from stdin. +The -in command-line option must be used to specify a file. :dd + +{Must use a block or cylinder region with fix pour} :dt Self-explanatory. :dd -{Must use a block or cylinder region with fix insert} :dt - -Self-explanatory. :dd - -{Must use a block region with fix insert for 2d simulations} :dt +{Must use a block region with fix pour for 2d simulations} :dt Self-explanatory. :dd @@ -1781,33 +2020,27 @@ Self-explanatory. :dd Self-explanatory. :dd -{Must use atom style dipole with chosen thermo settings} :dt - -A thermo quantity being printed can only be computed if the atom -style includes dipole quantities. :dd - -{Must use a z-axis cylinder with fix insert} :dt +{Must use a z-axis cylinder with fix pour} :dt The axis of the cylinder region used with the fix insert command must be oriented along the z dimension. :dd +{Must use atom style dipole with compute rotate/dipole} :dt + +Self-explanatory. :dd + {Must use atom style dpd with pair style dpd} :dt Self-explanatory. :dd +{Must use atom style granular with compute rotate/gran} :dt + +Self-explanatory. :dd + {Must use atom style granular with pair style granular} :dt Self-explanatory. :dd -{Must use atom style granular with chosen thermo settings} :dt - -If granular thermo info is to be output, must use atom style -granular. :dd - -{Must use atom style granular with granular thermo output} :dt - -If atom style is granular, must use thermo style granular or custom. :dd - {Must use charged atom style with fix efield} :dt The atom style being used does not allow atoms to have assigned @@ -1827,32 +2060,28 @@ Self-explanatory. :dd Self-explanatory. :dd -{Must use fix gran/diag with granular pair style} :dt - -Self-explanatory. :dd - {Must use fix gravity chute with atom style granular} :dt Self-explanatory. :dd -{Must use fix gravity spherical with atom style granular} :dt - -Self-explanatory. :dd - {Must use fix gravity gradient with atom style granular} :dt Self-explanatory. :dd -{Must use fix gravity with fix insert} :dt +{Must use fix gravity spherical with atom style granular} :dt + +Self-explanatory. :dd + +{Must use fix gravity with fix pour} :dt Insertion of granular particles must be done under the influence of gravity. :dd -{Must use fix insert with atom style granular} :dt +{Must use fix nve/gran with atom style granular} :dt Self-explanatory. :dd -{Must use fix nve/gran with atom style granular} :dt +{Must use fix pour with atom style granular} :dt Self-explanatory. :dd @@ -1860,20 +2089,16 @@ Self-explanatory. :dd Self-explanatory. :dd -{Must use -in switch with multiple partitions} :dt - -A multi-partition simulation cannot read the input script from stdin. -The -in command-line option must be used to specify a file. :dd - -{Must use lj units with atom style granular} :dt - -Self-explanatory. :dd - {Must use molecular atom style with neigh_modify exclude molecule} :dt -Self-explanatory. :dd +The atom style must define a molecule ID to use the exclude +option. :dd -{Must use region with side = in with fix insert} :dt +{Must use region with side = in with fix deposit} :dt + +Self-explanatory :dd + +{Must use region with side = in with fix pour} :dt Self-explanatory. :dd @@ -1913,6 +2138,10 @@ Self-explanatory. Check data file. :dd The header of the data file indicated that atoms would be included, but they were not present. :dd +{No basis atoms in lattice} :dt + +Basis atoms must be defined for lattice style user. :dd + {No bonds allowed with this atom style} :dt Self-explanatory. Check data file. :dd @@ -1930,6 +2159,11 @@ output to dump file. :dd Self-explanatory. Check data file. :dd +{No matching element in EAM potential file} :dt + +The EAM potential file does not contain elements that match the +requested elements. :dd + {No rigid bodies defined by fix rigid} :dt Self-explanatory. :dd @@ -1939,24 +2173,15 @@ Self-explanatory. :dd Swap frequency in temper command must evenly divide the total # of timesteps. :dd -{Non-orthogonal lattice vectors} :dt - -Self-explanatory. :dd - -{One or zero atoms in rigid body} :dt - -Any rigid body defined by the fix rigid command must contain 2 or more -atoms. :dd - {One or more atoms belong to multiple rigid bodies} :dt Two or more rigid bodies defined by the fix rigid command cannot contain the same atom. :dd -{Orientation vectors are not right-handed} :dt +{One or zero atoms in rigid body} :dt -The 3 vectors defined by the orient command must form a right-handed -coordinate system. :dd +Any rigid body defined by the fix rigid command must contain 2 or more +atoms. :dd {Out of range atoms - cannot compute PPPM} :dt @@ -1964,23 +2189,16 @@ One or more atoms are attempting to map their charge to a PPPM grid point that is not owned by a processor. This is usually because an atom has moved to far in a single timestep. :dd -{Pair distance < table inner cutoff} :dt +{POEMS fix must come before NPT/NPH fix} :dt -Two atoms are closer together than the pairwise table allows. :dd - -{Pair distance > table outer cutoff} :dt - -Two atoms are further apart than the pairwise table allows. :dd - -{Pair table parameters did not set N} :dt - -List of pair table parameters must include N setting. :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 grid is too large} :dt The global PPPM grid is larger than OFFSET in one or more dimensions. OFFSET is currently set to 4096. You likely need to decrease the -requested precision. :dd +requested precision. :dd {PPPM order cannot be greater than %d} :dt @@ -2001,6 +2219,14 @@ Style in pair coeff must have been listed in pair_style command. :dd One or more pairwise cutoffs are too short to use with the specified rRESPA cutoffs. :dd +{Pair distance < table inner cutoff} :dt + +Two atoms are closer together than the pairwise table allows. :dd + +{Pair distance > table outer cutoff} :dt + +Two atoms are further apart than the pairwise table allows. :dd + {Pair inner cutoff < Respa interior cutoff} :dt One or more pairwise cutoffs are too short to use with the specified @@ -2010,20 +2236,43 @@ rRESPA cutoffs. :dd The specified cutoffs for the pair style are inconsistent. :dd +{Pair style MEAM requires newton pair on} :dt + +See the newton command. This is a restriction to use the MEAM +potential. :dd + +{Pair style Stillinger-Weber requires atom IDs} :dt + +This is a requirement to use the SW potential. :dd + +{Pair style Stillinger-Weber requires newton pair on} :dt + +See the newton command. This is a restriction to use the SW +potential. :dd + +{Pair style Tersoff requires atom IDs} :dt + +This is a requirement to use the Tersoff potential. :dd + +{Pair style Tersoff requires newton pair on} :dt + +See the newton command. This is a restriction to use the Tersoff +potential. :dd + {Pair style does not support bond_style quartic} :dt The pair style does not have a single() function, so it can not be invoked by bond_style quartic. :dd -{Pair style does not support dumping per-atom energy} :dt +{Pair style does not support computing per-atom energy} :dt -The pair style does not have a single() function, so it can not be -invoked by the dump command. :dd +The pair style does not have a single() function, so it can +not be used to dump per-atom energy. :dd -{Pair style does not support dumping per-atom stress} :dt +{Pair style does not support computing per-atom stress} :dt -The pair style does not have a single() function, so it can not be -invoked by the dump command. :dd +The pair style does not have a single() function, so it can +not be used to dump per-atom stress. :dd {Pair style does not support pair_write} :dt @@ -2042,24 +2291,22 @@ cannot be tracked by the granular pair potential. :dd {Pair style hybrid cannot have hybrid as an argument} :dt -Self-explanatory. Check the input script. :dd +Self-explanatory. :dd {Pair style hybrid cannot use same pair style twice} :dt The sub-style arguments of pair_style hybrid cannot be duplicated. Check the input script. :dd -{Pair style is incompatible with DihedralCharmm} :dt - -When using a dihedral style charmm, a pair style with a CHARMM -component must also be selected, so that 1-4 pairwise coefficients are -specified. :dd - {Pair style is incompatible with KSpace style} :dt If a pair style with a long-range Coulombic component is selected, then a kspace style must also be used. :dd +{Pair style is incompatible with compute rotate/dipole} :dt + +The pair style is not of a dipole style. :dd + {Pair style lj/cut/coul/long/tip4p requires atom IDs} :dt There are no atom IDs defined in the system and the TIP4P potential @@ -2076,6 +2323,10 @@ When using pair style table with a long-range KSpace solver, the cutoffs for all atom type pairs must all be the same, since the long-range solver starts at that cutoff. :dd +{Pair table parameters did not set N} :dt + +List of pair table parameters must include N setting. :dd + {Pair_coeff command before pair_style is defined} :dt Self-explanatory. :dd @@ -2097,16 +2348,36 @@ This pair style cannot be used before a simulation box is defined. :dd Self-explanatory. :dd -{POEMS fix must come before NPT/NPH fix} :dt +{Potential file has duplicate entry} :dt -NPT/NPH fix must be defined in input script after all poems fixes, -else the fix contribution to the pressure virial is incorrect. :dd +The potential file for a SW or Tersoff potential has more than +one entry for the same 3 ordered elements. :dd + +{Potential file is missing an entry} :dt + +The potential file for a SW or Tersoff potential does not have a +needed entry. :dd {Potential with shear history requires newton pair off} :dt Granular potentials that include shear history effects can only be run with a newton setting where pairwise newton is "off". :dd +{Press ID for fix nph does not exist} :dt + +The compute ID needed to compute pressure for the fix does not +exist. :dd + +{Press ID for fix npt does not exist} :dt + +The compute ID needed to compute pressure for the fix does not +exist. :dd + +{Press ID for thermo does not exist} :dt + +The compute ID needed to compute pressure for thermodynamics does not +exist. :dd + {Proc grid in z != 1 for 2d simulation} :dt There cannot be more than 1 processor in the z dimension of a 2d @@ -2159,11 +2430,6 @@ Atoms replicated by the replicate command were not assigned correctly to processors. This is likely due to some atom coordinates being outside a non-periodic simulation box. :dd -{Requested atom types in EAM setfl file do not exist} :dt - -Atom type specified in pair_style eam command does not match number of -types in setfl potential file. :dd - {Respa inner cutoffs are invalid} :dt The first cutoff must be <= the second cutoff. :dd @@ -2180,6 +2446,10 @@ The first cutoff must be <= the second cutoff. :dd Respa cannot be used with the granular atom style. :dd +{Reuse of compute ID} :dt + +A compute ID cannot be used twice. :dd + {Reuse of dump ID} :dt A dump ID cannot be used twice. :dd @@ -2188,10 +2458,6 @@ A dump ID cannot be used twice. :dd A region ID cannot be used twice. :dd -{Reuse of temperature ID} :dt - -A temperature ID cannot be used twice. :dd - {Rigid body has degenerate moment of inertia} :dt Fix poems will only work with bodies (collections of atoms) that have @@ -2209,10 +2475,6 @@ incorrect. :dd The run command cannot be used before a read_data, read_restart, or create_box command. :dd -{Run command upto value is before current timestep} :dt - -Self-explanatory. :dd - {Run command start value is after start of run} :dt Self-explanatory. :dd @@ -2221,6 +2483,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Run command upto value is before current timestep} :dt + +Self-explanatory. :dd + {Run_style command before simulation box is defined} :dt The run_style command cannot be used before a read_data, @@ -2284,51 +2550,6 @@ SHAKE fix contribution to the pressure virial is incorrect. :dd The variable specified with a $ symbol in an input script command has not been previously defined with a variable command. :dd -{Target T for fix nvt cannot be 0.0} :dt - -Self-explanatory. :dd - -{Target T for fix npt cannot be 0.0} :dt - -Self-explanatory. :dd - -{Temperature region ID does not exist} :dt - -The region ID specified in the temperature command does not exist. :dd - -{Temper command before simulation box is defined} :dt - -The temper command cannot be used before a read_data, read_restart, or -create_box command. :dd - -{Tempering fix ID is not defined} :dt - -The fix ID specified by the temper command does not exist. :dd - -{Tempering fix is not valid} :dt - -The fix specified by the temper command is not one that controls -temperature (nvt or langevin). :dd - -{Thermodynamics not computed on tempering swap steps} :dt - -The thermo command must insure that thermodynamics (including energy) -is computed on the timesteps that tempering swaps are attempted. :dd - -{Thermodynamics must compute PE for temper} :dt - -The thermo style must insure that thermodynamics computations include -potential energy when tempering is performed. :dd - -{Thermo_style command before simulation box is defined} :dt - -The thermo_style command cannot be used before a read_data, -read_restart, or create_box command. :dd - -{Timestep must be >= 0} :dt - -Specified timestep size is invalid. :dd - {TIP4P hydrogen has incorrect atom type} :dt The TIP4P pairwise computation found an H atom whose type does not @@ -2344,6 +2565,124 @@ within a water molecule. :dd The target file for the fix tmd command did not list all atoms in the fix group. :dd +{Target T for fix npt cannot be 0.0} :dt + +Self-explanatory. :dd + +{Target T for fix nvt cannot be 0.0} :dt + +Self-explanatory. :dd + +{Temp ID for fix nph does not exist} :dt + +The compute ID needed to compute temperature for the fix does not +exist. :dd + +{Temp ID for fix npt does not exist} :dt + +The compute ID needed to compute temperature for the fix does not +exist. :dd + +{Temp ID for fix nvt does not exist} :dt + +The compute ID needed to compute temperature for the fix does not +exist. :dd + +{Temp ID for fix temp/rescale does not exist} :dt + +The compute ID needed to compute temperature for the fix does not +exist. :dd + +{Temp ID of press ID for fix nph does not exist} :dt + +The compute ID needed to compute temperature within the pressure +compute ID for the fix does not exist. :dd + +{Temp ID of press ID for fix npt does not exist} :dt + +The compute ID needed to compute temperature within the pressure +compute ID for the fix does not exist. :dd + +{Temper command before simulation box is defined} :dt + +The temper command cannot be used before a read_data, read_restart, or +create_box command. :dd + +{Temperature region ID does not exist} :dt + +The region ID specified in the temperature command does not exist. :dd + +{Tempering fix ID is not defined} :dt + +The fix ID specified by the temper command does not exist. :dd + +{Tempering fix is not valid} :dt + +The fix specified by the temper command is not one that controls +temperature (nvt or langevin). :dd + +{Thermo compute ID does not compute scalar info} :dt + +The specified compute ID does not compute a scalar quantity +as requested. :dd + +{Thermo compute ID does not compute vector info} :dt + +The specified compute ID does not compute a vector quantity as +requested. :dd + +{Thermo compute ID vector is not large enough} :dt + +The specified compute ID does not compute a large enough vector +quantity for the requested index. :dd + +{Thermo style does not use drot} :dt + +Cannot use thermo_modify to set this parameter since the thermo_style +is not computing this quantity. :dd + +{Thermo style does not use grot} :dt + +Cannot use thermo_modify to set this parameter since the thermo_style +is not computing this quantity. :dd + +{Thermo style does not use press} :dt + +Cannot use thermo_modify to set this parameter since the thermo_style +is not computing this quantity. :dd + +{Thermo style does not use temp} :dt + +Cannot use thermo_modify to set this parameter since the thermo_style +is not computing this quantity. :dd + +{Thermo_modify press ID does not compute pressure} :dt + +The specified compute ID does not compute pressure. :dd + +{Thermo_modify temp ID does not compute temperature} :dt + +The specified compute ID does not compute temperature. :dd + +{Thermo_style command before simulation box is defined} :dt + +The thermo_style command cannot be used before a read_data, +read_restart, or create_box command. :dd + +{Thermodynamics must compute PE for temper} :dt + +The thermo style must insure that thermodynamics computations include +potential energy when tempering is performed. :dd + +{Thermodynamics not computed on tempering swap steps} :dt + +The thermo command must insure that thermodynamics (including energy) +is computed on the timesteps that tempering swaps are attempted. :dd + +{Timestep must be >= 0} :dt + +Specified timestep size is invalid. :dd + {Too big a problem to replicate with molecular atom style} :dt Molecular problems cannot become bigger than 2^31 atoms (or bonds, @@ -2355,26 +2694,21 @@ stored in 32 bit quantities. :dd Table size specified via pair_modify command does not work with your machine's floating point representation. :dd -{Too large an atom type in create_atoms command} :dt - -The atoms to be created by the create_atoms command must have a valid -type. :dd - {Too many exponent bits for lookup table} :dt Table size specified via pair_modify command does not work with your machine's floating point representation. :dd -{Too many mantissa bits for lookup table} :dt - -Table size specified via pair_modify command does not work with your -machine's floating point representation. :dd - {Too many groups} :dt The maximum number of atom groups (including the "all" group) is given by MAX_GROUP in group.cpp and is 32. :dd +{Too many mantissa bits for lookup table} :dt + +Table size specified via pair_modify command does not work with your +machine's floating point representation. :dd + {Too many masses for fix shake} :dt The fix shake command cannot list more masses than there are atom @@ -2411,9 +2745,10 @@ section. Something is wrong with the format of the data file. :dd The units command cannot be used after a read_data, read_restart, or create_box command. :dd -{Unknown atom style in restart file} :dt +{Universe/uloop variable count < # of partitions} :dt -The atom style stored in the restart file is not recognized by LAMMPS. :dd +A universe or uloop style variable must specify a number of values >= to the +number of processor partitions. :dd {Unknown command: %s} :dt @@ -2432,45 +2767,60 @@ LAMMPS. :dd Style of table is invalid for use with pair_style table command. :dd -{Universe variable count < # of partitions} :dt +{Unrecognized lattice type in MEAM file 1} :dt -A world-style variable must specify a number of values >= to the -number of processor partitions. :dd +The lattice type in an entry of the MEAM library file is not +valid. :dd + +{Unrecognized lattice type in MEAM file 2} :dt + +The lattice type in an entry of the MEAM parameter file is not +valid. :dd + +{Use of compute temp/ramp with undefined lattice} :dt + +Must use lattice command with compute temp/ramp command if units +option is set to lattice. :dd {Use of displace_atoms with undefined lattice} :dt Must use lattice command with displace_atoms command if units option is set to lattice. :dd +{Use of fix deposit with undefined lattice} :dt + +Must use lattice command with compute fix deposit command if units +option is set to lattice. :dd + {Use of fix indent with undefined lattice} :dt The lattice command must be used to define a lattice before using the fix indent command. :dd +{Use of fix recenter with undefined lattice} :dt + +Must use lattice command with fix recenter command if units option is +set to lattice. :dd + {Use of region with undefined lattice} :dt If scale = lattice (the default) for the region command, then a lattice must first be defined via the lattice command. :dd -{Use of temperature ramp with undefined lattice} :dt - -If scale = lattice (the default) for the temperature ramp command, -then a lattice must first be defined via the lattice command. :dd - {Use of velocity with undefined lattice} :dt If scale = lattice (the default) for the velocity set or velocity ramp command, then a lattice must first be defined via the lattice command. :dd -{Using variable equal keyword before simulation box is defined} :dt +{Variable compute ID does not compute scalar info} :dt -Cannot use simulation domain keywords in a equal style variable -definition until the simulation box has been defined. :dd +The specified compute ID does not compute a scalar quantity +as requested. :dd -{Using variable equal keyword before initial run} :dt +{Variable compute ID vector is not large enough} :dt -Cannot use thermodynamic keywords in a equal style variable definition -until a simulation run has been performed. :dd +The specified compute ID does not compute a large enough vector +quantity for the requested index. :dd {Variable equal group ID does not exist} :dt @@ -2489,6 +2839,11 @@ A velocity command has been used, but no atoms yet exist. :dd Self-explanatory. :dd +{Velocity temp ID does not compute temperature} :dt + +The compute ID given to the velocity command must compute +temperature. :dd + {World variable count doesn't match # of partitions} :dt A world-style variable must specify a number of values equal to the @@ -2499,18 +2854,22 @@ number of processor partitions. :dd The write_restart command cannot be used before a read_data, read_restart, or create_box command. :dd +{Zero-length lattice orient vector} :dt + +Self-explanatory. :dd + :dle Warnings: :h4,link(warn) :dlb -{FENE bond too long: %d %g} :dt +{FENE bond too long: %d %d %d %g} :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: %d %d %d %g} :dt +{FENE bond too long: %d %g} :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 @@ -2536,32 +2895,35 @@ many overlaps detected. :dd A thermodynamic computation has detected lost atoms. :dd -{Mismatch between velocity and temperature groups} :dt +{Mismatch between velocity and compute groups} :dt The temperature computation used by the velocity command will not be -on the same group of atoms that velocities are being set for. This is -probably not what you want. :dd +on the same group of atoms that velocities are being set for. :dd -{More than one dump custom with a centro attribute} :dt +{More than one compute centro/atom defined} :dt -Each dump custom command that uses a per-atom centro attribute will -cause a full neighbor list to be built and looped over. Thus it may -be inefficient to use this attribute in multiple dump custom -commands. :dd +This may be inefficient, since computing this quantity requires a full +neighbor list to be built. :dd -{More than one dump custom with a stress attribute} :dt +{More than one compute epair/atom defined} :dt -Each dump custom command that uses a per-atom stress tensor attribute -will cause the neighbor list to be looped over and inter-processor -communication to be performed. Thus it may be inefficient to use -these attributes in multiple dump custom commands. :dd +This may be inefficient, since computing this quantity requires +neighbor list access and communication. :dd -{More than one dump custom with an energy attribute} :dt +{More than one compute etotal/atom defined} :dt -Each dump custom command that uses a per-atom energy attribute will -cause the neighbor list to be looped over and inter-processor -communication to be performed. Thus it may be inefficient to use this -attribute in multiple dump custom commands. :dd +This may be inefficient, since computing this quantity requires +neighbor list access and communication. :dd + +{More than one compute ke/atom defined} :dt + +This may be inefficient, since computing this quantity requires +looping over all atoms. :dd + +{More than one compute stress/atom defined} :dt + +This may be inefficient, since computing this quantity requires +neighbor list access and communication. :dd {More than one msd fix} :dt @@ -2592,6 +2954,12 @@ fix rigid. :dd This is computationally inefficient. :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 + {Replacing a fix, but new group != old group} :dt The ID and style of a fix match for a fix you are changing with a fix @@ -2706,13 +3074,6 @@ all atoms. Since NPH computes a global pressure, the kinetic energy contribution from the temperature is assumed to also be for all atoms. Thus the pressure used by NPH could be inaccurate. :dd -{Temperature for NPH is style region} :dt - -User-assigned temperature to NPH fix has style region. Since NPT -computes a global pressure, the kinetic energy contribution from the -temperature is assumed to also be for all atoms. Thus the pressure -used by NPT could be inaccurate. :dd - {Temperature for NPT is not for group all} :dt User-assigned temperature to NPT fix does not compute temperature for @@ -2720,27 +3081,6 @@ all atoms. Since NPT computes a global pressure, the kinetic energy contribution from the temperature is assumed to also be for all atoms. Thus the pressure used by NPT could be inaccurate. :dd -{Temperature for NPT is style region} :dt - -User-assigned temperature to NPT fix has style region. Since NPT -computes a global pressure, the kinetic energy contribution from the -temperature is assumed to also be for all atoms. Thus the pressure -used by NPT could be inaccurate. :dd - -{Temperature for NVT is style region} :dt - -User-assigned temperature to NVT fix has style region. Since NVT is a -Nose/Hoover formulation that tracks average properties of a collection -of atoms over time, it may be inaccurate to do this if the atoms -in the region change. :dd - -{Temperature for temp/rescale is style region} :dt - -User-assigned temperature to temp/rescale fix has style region, but -the temp/rescale fix did not specify a region. This means the -temperature may be computed on a different set of atoms than are -rescaled. :dd - {Temperature for thermo pressure is not for group all} :dt User-assigned temperature to thermo via the thermo_modify command does @@ -2749,23 +3089,10 @@ 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 -{Temperature for thermo pressure is style region} :dt - -User-assigned temperature to thermo via the thermo_modify command has -style region. Since thermo computes a global pressure, the kinetic -energy contribution from the temperature is assumed to also be for all -atoms. Thus the pressure printed by thermo could be inaccurate. :dd - {Using pair tail corrections with nonperiodic system} :dt This is probably a bogus thing to do, since tail corrections are computed by integrating the density of a periodic system out to infinity. :dd -{Using variable equal keyword with non-current thermo} :dt - -The variable expression is being evaluated with a thermodynamic -quantity on a timestep when thermodynamic information may not be -current. :dd - :dle