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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11379 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2014-01-29 18:40:05 +00:00
parent f2a83a1041
commit fffe7f95b7
56 changed files with 800 additions and 492 deletions
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6
src/CLASS2/dihedral_class2.h
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@ -58,7 +58,7 @@ class DihedralClass2 : public Dihedral {
/* ERROR/WARNING messages:
W: Dihedral problem: %d %ld
W: Dihedral problem: %d %ld %ld %ld %ld %ld
UNDOCUMENTED
@ -70,6 +70,10 @@ E: Incorrect args for dihedral coefficients
Self-explanatory. Check the input script or data file.
U: Dihedral problem: %d %ld
UNDOCUMENTED
U: Dihedral problem: %d %ld %d %d %d %d
Conformation of the 4 listed dihedral atoms is extreme; you may want

6
src/CLASS2/improper_class2.h
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@ -53,7 +53,7 @@ class ImproperClass2 : public Improper {
/* ERROR/WARNING messages:
W: Improper problem: %d %ld
W: Improper problem: %d %ld %ld %ld %ld %ld
UNDOCUMENTED
@ -61,6 +61,10 @@ E: Incorrect args for improper coefficients
Self-explanatory. Check the input script or data file.
U: Improper problem: %d %ld
UNDOCUMENTED
U: Improper problem: %d %ld %d %d %d %d
Conformation of the 4 listed improper atoms is extreme; you may want

26
src/GPU/pair_sw_gpu.h
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@ -49,27 +49,43 @@ class PairSWGPU : public PairSW {
/* ERROR/WARNING messages:
E: Illegal ... command
E: Insufficient memory on accelerator
UNDOCUMENTED
E: Pair style sw/gpu requires atom IDs
UNDOCUMENTED
E: Pair style sw/gpu requires newton pair off
UNDOCUMENTED
E: All pair coeffs are not set
UNDOCUMENTED
U: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Incorrect args for pair coefficients
U: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: No matching element in ADP potential file
U: No matching element in ADP potential file
The ADP potential file does not contain elements that match the
requested elements.
E: Cannot open ADP potential file %s
U: Cannot open ADP potential file %s
The specified ADP potential file cannot be opened. Check that the
path and name are correct.
E: Incorrect element names in ADP potential file
U: Incorrect element names in ADP potential file
The element names in the ADP file do not match those requested.

282
src/GRANULAR/fix_pour.h
View File

@ -86,327 +86,463 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Cannot read_data after simulation box is defined
E: Fix pour requires atom attributes radius, rmass
UNDOCUMENTED
E: Invalid atom type in fix pour command
UNDOCUMENTED
E: Must specify a region in fix pour
UNDOCUMENTED
E: Fix pour region does not support a bounding box
UNDOCUMENTED
E: Fix pour region cannot be dynamic
UNDOCUMENTED
E: Insertion region extends outside simulation box
UNDOCUMENTED
E: Must use a z-axis cylinder with fix pour
UNDOCUMENTED
E: Must use a block or cylinder region with fix pour
UNDOCUMENTED
E: Must use a block region with fix pour for 2d simulations
UNDOCUMENTED
E: Cannot use fix_pour unless atoms have IDs
UNDOCUMENTED
E: Fix pour molecule must have coordinates
UNDOCUMENTED
E: Fix pour molecule must have atom types
UNDOCUMENTED
E: Invalid atom type in fix pour mol command
UNDOCUMENTED
E: Fix pour molecule template ID must be same as atom style template ID
UNDOCUMENTED
E: Cannot use fix pour rigid and not molecule
UNDOCUMENTED
E: Cannot use fix pour shake and not molecule
UNDOCUMENTED
E: Cannot use fix pour rigid and shake
UNDOCUMENTED
E: No fix gravity defined for fix pour
UNDOCUMENTED
E: Cannot use fix pour with triclinic box
UNDOCUMENTED
E: Gravity must point in -z to use with fix pour in 3d
UNDOCUMENTED
E: Gravity must point in -y to use with fix pour in 2d
UNDOCUMENTED
E: Gravity changed since fix pour was created
UNDOCUMENTED
E: Fix pour rigid fix does not exist
UNDOCUMENTED
E: Fix pour and fix rigid/small not using same molecule template ID
UNDOCUMENTED
E: Fix pour shake fix does not exist
UNDOCUMENTED
E: Fix pour and fix shake not using same molecule template ID
UNDOCUMENTED
W: Less insertions than requested
UNDOCUMENTED
E: Too many total atoms
UNDOCUMENTED
E: New atom IDs exceed maximum allowed ID
UNDOCUMENTED
E: Fix pour region ID does not exist
UNDOCUMENTED
E: Molecule template ID for fix pour does not exist
UNDOCUMENTED
W: Molecule template for fix pour has multiple molecules
UNDOCUMENTED
E: Fix pour polydisperse fractions do not sum to 1.0
UNDOCUMENTED
E: Cannot change timestep with fix pour
UNDOCUMENTED
U: Cannot read_data after simulation box is defined
The read_data command cannot be used after a read_data,
read_restart, or create_box command.
E: Cannot run 2d simulation with nonperiodic Z dimension
U: Cannot run 2d simulation with nonperiodic Z dimension
Use the boundary command to make the z dimension periodic in order to
run a 2d simulation.
E: Fix ID for read_data does not exist
U: Fix ID for read_data does not exist
Self-explanatory.
E: Must read Atoms before Velocities
U: Must read Atoms before Velocities
The Atoms section of a data file must come before a Velocities
section.
E: Invalid data file section: Bonds
U: Invalid data file section: Bonds
Atom style does not allow bonds.
E: Must read Atoms before Bonds
U: Must read Atoms before Bonds
The Atoms section of a data file must come before a Bonds section.
E: Invalid data file section: Angles
U: Invalid data file section: Angles
Atom style does not allow angles.
E: Must read Atoms before Angles
U: Must read Atoms before Angles
The Atoms section of a data file must come before an Angles section.
E: Invalid data file section: Dihedrals
U: Invalid data file section: Dihedrals
Atom style does not allow dihedrals.
E: Must read Atoms before Dihedrals
U: Must read Atoms before Dihedrals
The Atoms section of a data file must come before a Dihedrals section.
E: Invalid data file section: Impropers
U: Invalid data file section: Impropers
Atom style does not allow impropers.
E: Must read Atoms before Impropers
U: Must read Atoms before Impropers
The Atoms section of a data file must come before an Impropers
section.
E: Invalid data file section: Ellipsoids
U: Invalid data file section: Ellipsoids
Atom style does not allow ellipsoids.
E: Must read Atoms before Ellipsoids
U: Must read Atoms before Ellipsoids
The Atoms section of a data file must come before a Ellipsoids
section.
E: Invalid data file section: Lines
U: Invalid data file section: Lines
Atom style does not allow lines.
E: Must read Atoms before Lines
U: Must read Atoms before Lines
The Atoms section of a data file must come before a Lines section.
E: Invalid data file section: Triangles
U: Invalid data file section: Triangles
Atom style does not allow triangles.
E: Must read Atoms before Triangles
U: Must read Atoms before Triangles
The Atoms section of a data file must come before a Triangles section.
E: Invalid data file section: Bodies
U: Invalid data file section: Bodies
Atom style does not allow bodies.
E: Must read Atoms before Bodies
U: Must read Atoms before Bodies
The Atoms section of a data file must come before a Bodies section.
E: Must define pair_style before Pair Coeffs
U: Must define pair_style before Pair Coeffs
Must use a pair_style command before reading a data file that defines
Pair Coeffs.
E: Must define pair_style before PairIJ Coeffs
U: Must define pair_style before PairIJ Coeffs
UNDOCUMENTED
E: Invalid data file section: Bond Coeffs
U: Invalid data file section: Bond Coeffs
Atom style does not allow bonds.
E: Must define bond_style before Bond Coeffs
U: Must define bond_style before Bond Coeffs
Must use a bond_style command before reading a data file that
defines Bond Coeffs.
E: Invalid data file section: Angle Coeffs
U: Invalid data file section: Angle Coeffs
Atom style does not allow angles.
E: Must define angle_style before Angle Coeffs
U: Must define angle_style before Angle Coeffs
Must use an angle_style command before reading a data file that
defines Angle Coeffs.
E: Invalid data file section: Dihedral Coeffs
U: Invalid data file section: Dihedral Coeffs
Atom style does not allow dihedrals.
E: Must define dihedral_style before Dihedral Coeffs
U: Must define dihedral_style before Dihedral Coeffs
Must use a dihedral_style command before reading a data file that
defines Dihedral Coeffs.
E: Invalid data file section: Improper Coeffs
U: Invalid data file section: Improper Coeffs
Atom style does not allow impropers.
E: Must define improper_style before Improper Coeffs
U: Must define improper_style before Improper Coeffs
Must use an improper_style command before reading a data file that
defines Improper Coeffs.
E: Invalid data file section: BondBond Coeffs
U: Invalid data file section: BondBond Coeffs
Atom style does not allow angles.
E: Must define angle_style before BondBond Coeffs
U: Must define angle_style before BondBond Coeffs
Must use an angle_style command before reading a data file that
defines Angle Coeffs.
E: Invalid data file section: BondAngle Coeffs
U: Invalid data file section: BondAngle Coeffs
Atom style does not allow angles.
E: Must define angle_style before BondAngle Coeffs
U: Must define angle_style before BondAngle Coeffs
Must use an angle_style command before reading a data file that
defines Angle Coeffs.
E: Invalid data file section: MiddleBondTorsion Coeffs
U: Invalid data file section: MiddleBondTorsion Coeffs
Atom style does not allow dihedrals.
E: Must define dihedral_style before MiddleBondTorsion Coeffs
U: Must define dihedral_style before MiddleBondTorsion Coeffs
Must use a dihedral_style command before reading a data file that
defines MiddleBondTorsion Coeffs.
E: Invalid data file section: EndBondTorsion Coeffs
U: Invalid data file section: EndBondTorsion Coeffs
Atom style does not allow dihedrals.
E: Must define dihedral_style before EndBondTorsion Coeffs
U: Must define dihedral_style before EndBondTorsion Coeffs
Must use a dihedral_style command before reading a data file that
defines EndBondTorsion Coeffs.
E: Invalid data file section: AngleTorsion Coeffs
U: Invalid data file section: AngleTorsion Coeffs
Atom style does not allow dihedrals.
E: Must define dihedral_style before AngleTorsion Coeffs
U: Must define dihedral_style before AngleTorsion Coeffs
Must use a dihedral_style command before reading a data file that
defines AngleTorsion Coeffs.
E: Invalid data file section: AngleAngleTorsion Coeffs
U: Invalid data file section: AngleAngleTorsion Coeffs
Atom style does not allow dihedrals.
E: Must define dihedral_style before AngleAngleTorsion Coeffs
U: Must define dihedral_style before AngleAngleTorsion Coeffs
Must use a dihedral_style command before reading a data file that
defines AngleAngleTorsion Coeffs.
E: Invalid data file section: BondBond13 Coeffs
U: Invalid data file section: BondBond13 Coeffs
Atom style does not allow dihedrals.
E: Must define dihedral_style before BondBond13 Coeffs
U: Must define dihedral_style before BondBond13 Coeffs
Must use a dihedral_style command before reading a data file that
defines BondBond13 Coeffs.
E: Invalid data file section: AngleAngle Coeffs
U: Invalid data file section: AngleAngle Coeffs
Atom style does not allow impropers.
E: Must define improper_style before AngleAngle Coeffs
U: Must define improper_style before AngleAngle Coeffs
Must use an improper_style command before reading a data file that
defines AngleAngle Coeffs.
E: Unknown identifier in data file: %s
U: Unknown identifier in data file: %s
A section of the data file cannot be read by LAMMPS.
E: No atoms in data file
U: No atoms in data file
The header of the data file indicated that atoms would be included,
but they were not present.
E: Needed molecular topology not in data file
U: Needed molecular topology not in data file
UNDOCUMENTED
E: Needed bonus data not in data file
U: Needed bonus data not in data file
Some atom styles require bonus data. See the read_data doc page for
details.
E: Unexpected end of data file
U: Unexpected end of data file
LAMMPS hit the end of the data file while attempting to read a
section. Something is wrong with the format of the data file.
E: No ellipsoids allowed with this atom style
U: No ellipsoids allowed with this atom style
Self-explanatory. Check data file.
E: No lines allowed with this atom style
U: No lines allowed with this atom style
Self-explanatory. Check data file.
E: No triangles allowed with this atom style
U: No triangles allowed with this atom style
Self-explanatory. Check data file.
E: No bodies allowed with this atom style
U: No bodies allowed with this atom style
Self-explanatory. Check data file.
E: System in data file is too big
U: System in data file is too big
See the setting for bigint in the src/lmptype.h file.
E: No bonds allowed with this atom style
U: No bonds allowed with this atom style
Self-explanatory. Check data file.
E: No angles allowed with this atom style
U: No angles allowed with this atom style
Self-explanatory. Check data file.
E: No dihedrals allowed with this atom style
U: No dihedrals allowed with this atom style
Self-explanatory. Check data file.
E: No impropers allowed with this atom style
U: No impropers allowed with this atom style
Self-explanatory. Check data file.
E: Bonds defined but no bond types
U: Bonds defined but no bond types
The data file header lists bonds but no bond types.
E: Angles defined but no angle types
U: Angles defined but no angle types
The data file header lists angles but no angle types.
E: Dihedrals defined but no dihedral types
U: Dihedrals defined but no dihedral types
The data file header lists dihedrals but no dihedral types.
E: Impropers defined but no improper types
U: Impropers defined but no improper types
The data file header lists improper but no improper types.
E: No molecule topology allowed with atom style template
U: No molecule topology allowed with atom style template
UNDOCUMENTED
E: Did not assign all atoms correctly
U: Did not assign all atoms correctly
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.
E: Bonds assigned incorrectly
U: Bonds assigned incorrectly
Bonds read in from the data file were not assigned correctly to atoms.
This means there is something invalid about the topology definitions.
E: Angles assigned incorrectly
U: Angles assigned incorrectly
Angles read in from the data file were not assigned correctly to
atoms. This means there is something invalid about the topology
definitions.
E: Dihedrals assigned incorrectly
U: Dihedrals assigned incorrectly
Dihedrals read in from the data file were not assigned correctly to
atoms. This means there is something invalid about the topology
definitions.
E: Impropers assigned incorrectly
U: Impropers assigned incorrectly
Impropers read in from the data file were not assigned correctly to
atoms. This means there is something invalid about the topology
definitions.
E: Too many lines in one body in data file - boost MAXBODY
U: Too many lines in one body in data file - boost MAXBODY
MAXBODY is a setting at the top of the src/read_data.cpp file.
Set it larger and re-compile the code.
E: Cannot open gzipped file
U: Cannot open gzipped file
LAMMPS was compiled without support for reading and writing gzipped
files through a pipeline to the gzip program with -DLAMMPS_GZIP.
E: Cannot open file %s
U: Cannot open file %s
The specified file cannot be opened. Check that the path and name are
correct. If the file is a compressed file, also check that the gzip

124
src/MANYBODY/pair_lcbop.h
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@ -169,78 +169,102 @@ class PairLCBOP : public Pair {
/* ERROR/WARNING messages:
E: Variable name for thermo every does not exist
Self-explanatory.
E: Variable for thermo every is invalid style
Only equal-style variables can be used.
E: Variable name for dump every does not exist
Self-explanatory.
E: Variable for dump every is invalid style
Only equal-style variables can be used.
E: Variable name for restart does not exist
Self-explanatory.
E: Variable for restart is invalid style
Only equal-style variables can be used.
E: Dump every variable returned a bad timestep
The variable must return a timestep greater than the current timestep.
E: Restart variable returned a bad timestep
The variable must return a timestep greater than the current timestep.
E: Thermo every variable returned a bad timestep
The variable must return a timestep greater than the current timestep.
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Reuse of dump ID
E: Incorrect args for pair coefficients
A dump ID cannot be used twice.
UNDOCUMENTED
E: Could not find dump group ID
E: Pair style LCBOP requires atom IDs
A group ID used in the dump command does not exist.
UNDOCUMENTED
E: Invalid dump frequency
E: Pair style LCBOP requires newton pair on
Dump frequency must be 1 or greater.
UNDOCUMENTED
E: Invalid dump style
E: All pair coeffs are not set
The choice of dump style is unknown.
UNDOCUMENTED
E: Cound not find dump_modify ID
E: Neighbor list overflow, boost neigh_modify one
UNDOCUMENTED
E: Cannot open LCBOP potential file %s
UNDOCUMENTED
U: Variable name for thermo every does not exist
Self-explanatory.
E: Could not find undump ID
U: Variable for thermo every is invalid style
Only equal-style variables can be used.
U: Variable name for dump every does not exist
Self-explanatory.
U: Variable for dump every is invalid style
Only equal-style variables can be used.
U: Variable name for restart does not exist
Self-explanatory.
U: Variable for restart is invalid style
Only equal-style variables can be used.
U: Dump every variable returned a bad timestep
The variable must return a timestep greater than the current timestep.
U: Restart variable returned a bad timestep
The variable must return a timestep greater than the current timestep.
U: Thermo every variable returned a bad timestep
The variable must return a timestep greater than the current timestep.
U: Reuse of dump ID
A dump ID cannot be used twice.
U: Could not find dump group ID
A group ID used in the dump command does not exist.
U: Invalid dump frequency
Dump frequency must be 1 or greater.
U: Invalid dump style
The choice of dump style is unknown.
U: Cound not find dump_modify ID
Self-explanatory.
U: Could not find undump ID
A dump ID used in the undump command does not exist.
E: Thermo_style command before simulation box is defined
U: 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.
W: New thermo_style command, previous thermo_modify settings will be lost
U: New thermo_style command, previous thermo_modify settings will be lost
If a thermo_style command is used after a thermo_modify command, the
settings changed by the thermo_modify command will be reset to their
@ -248,11 +272,11 @@ default values. This is because the thermo_modify commmand acts on
the currently defined thermo style, and a thermo_style command creates
a new style.
E: Both restart files must have '%' or neither
U: Both restart files must have '%' or neither
UNDOCUMENTED
E: Both restart files must use MPI-IO or neither
U: Both restart files must use MPI-IO or neither
UNDOCUMENTED

60
src/MANYBODY/pair_nb3b_harmonic.h
View File

@ -75,37 +75,30 @@ E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair style COMB requires atom IDs
E: Pair style nb3b/harmonic requires atom IDs
This is a requirement to use the AIREBO potential.
UNDOCUMENTED
E: Pair style COMB requires newton pair on
E: Pair style nb3b/harmonic requires newton pair on
See the newton command. This is a restriction to use the COMB
potential.
E: Pair style COMB requires atom attribute q
Self-explanatory.
UNDOCUMENTED
E: All pair coeffs are not set
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
E: Cannot open COMB potential file %s
E: Cannot open nb3b/harmonic potential file %s
The specified COMB potential file cannot be opened. Check that the
path and name are correct.
UNDOCUMENTED
E: Incorrect format in COMB potential file
E: Incorrect format in nb3b/harmonic potential file
Incorrect number of words per line in the potential file.
UNDOCUMENTED
E: Illegal COMB parameter
E: Illegal nb3b/harmonic parameter
One or more of the coefficients defined in the potential file is
invalid.
UNDOCUMENTED
E: Potential file has duplicate entry
@ -117,15 +110,42 @@ E: Potential file is missing an entry
The potential file for a SW or Tersoff potential does not have a
needed entry.
W: Pair COMB charge %.10f with force %.10f hit min barrier
U: Pair style COMB requires atom IDs
This is a requirement to use the AIREBO potential.
U: Pair style COMB requires newton pair on
See the newton command. This is a restriction to use the COMB
potential.
U: Pair style COMB requires atom attribute q
Self-explanatory.
U: Cannot open COMB potential file %s
The specified COMB potential file cannot be opened. Check that the
path and name are correct.
U: Incorrect format in COMB potential file
Incorrect number of words per line in the potential file.
U: Illegal COMB parameter
One or more of the coefficients defined in the potential file is
invalid.
U: Pair COMB charge %.10f with force %.10f hit min barrier
Something is possibly wrong with your model.
W: Pair COMB charge %.10f with force %.10f hit max barrier
U: Pair COMB charge %.10f with force %.10f hit max barrier
Something is possibly wrong with your model.
E: Neighbor list overflow, boost neigh_modify one
U: Neighbor list overflow, boost neigh_modify one
There are too many neighbors of a single atom. Use the neigh_modify
command to increase the max number of neighbors allowed for one atom.

24
src/MANYBODY/pair_tersoff_mod.h
View File

@ -80,13 +80,33 @@ class PairTersoffMOD : public PairTersoff {
/* ERROR/WARNING messages:
E: Illegal ... command
E: Cannot open Tersoff potential file %s
UNDOCUMENTED
E: Incorrect format in Tersoff potential file
UNDOCUMENTED
E: Illegal Tersoff parameter
UNDOCUMENTED
E: Potential file has duplicate entry
UNDOCUMENTED
E: Potential file is missing an entry
UNDOCUMENTED
U: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Region union region ID does not exist
U: Region union region ID does not exist
One or more of the region IDs specified by the region union command
does not exist.

42
src/MISC/fix_efield.h
View File

@ -64,7 +64,47 @@ class FixEfield : public Fix {
/* ERROR/WARNING messages:
E: Neighbor list overflow, boost neigh_modify one
E: Illegal ... command
UNDOCUMENTED
E: Region ID for fix efield does not exist
UNDOCUMENTED
E: Fix efield requires atom attribute q or mu
UNDOCUMENTED
E: Variable name for fix efield does not exist
UNDOCUMENTED
E: Variable for fix efield is invalid style
UNDOCUMENTED
E: Region ID for fix aveforce does not exist
UNDOCUMENTED
E: Fix efield with dipoles cannot use atom-style variables
UNDOCUMENTED
W: The minimizer does not re-orient dipoles when using fix efield
UNDOCUMENTED
E: Cannot use variable energy with constant efield in fix efield
UNDOCUMENTED
E: Must use variable energy with fix efield
UNDOCUMENTED
U: Neighbor list overflow, boost neigh_modify one
There are too many neighbors of a single atom. Use the neigh_modify
command to increase the max number of neighbors allowed for one atom.

54
src/MISC/pair_nm_cut.h
View File

@ -58,70 +58,78 @@ class PairNMCut : public Pair {
/* ERROR/WARNING messages:
E: Create_atoms command before simulation box is defined
The create_atoms command cannot be used before a read_data,
read_restart, or create_box command.
E: Cannot create_atoms after reading restart file with per-atom info
The per-atom info was stored to be used when by a fix that you
may re-define. If you add atoms before re-defining the fix, then
there will not be a correct amount of per-atom info.
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Create_atoms region ID does not exist
E: Incorrect args for pair coefficients
UNDOCUMENTED
E: All pair coeffs are not set
UNDOCUMENTED
U: Create_atoms command before simulation box is defined
The create_atoms command cannot be used before a read_data,
read_restart, or create_box command.
U: Cannot create_atoms after reading restart file with per-atom info
The per-atom info was stored to be used when by a fix that you
may re-define. If you add atoms before re-defining the fix, then
there will not be a correct amount of per-atom info.
U: Create_atoms region ID does not exist
A region ID used in the create_atoms command does not exist.
E: Invalid basis setting in create_atoms command
U: Invalid basis setting in create_atoms command
UNDOCUMENTED
E: Molecule template ID for create_atoms does not exist
U: Molecule template ID for create_atoms does not exist
UNDOCUMENTED
W: Molecule template for create_atoms has multiple molecules
U: Molecule template for create_atoms has multiple molecules
UNDOCUMENTED
E: Invalid atom type in create_atoms command
U: Invalid atom type in create_atoms command
The create_box command specified the range of valid atom types.
An invalid type is being requested.
E: Create_atoms molecule must have coordinates
U: Create_atoms molecule must have coordinates
UNDOCUMENTED
E: Create_atoms molecule must have atom types
U: Create_atoms molecule must have atom types
UNDOCUMENTED
E: Invalid atom type in create_atoms mol command
U: Invalid atom type in create_atoms mol command
UNDOCUMENTED
E: Create_atoms molecule has atom IDs, but system does not
U: Create_atoms molecule has atom IDs, but system does not
UNDOCUMENTED
E: Cannot create atoms with undefined lattice
U: Cannot create atoms with undefined lattice
Must use the lattice command before using the create_atoms
command.
E: Too many total atoms
U: Too many total atoms
See the setting for bigint in the src/lmptype.h file.
E: No overlap of box and region for create_atoms
U: No overlap of box and region for create_atoms
Self-explanatory.

4
src/MOLECULE/atom_vec_angle.h
View File

@ -89,8 +89,4 @@ E: Invalid atom type in Atoms section of data file
Atom types must range from 1 to specified # of types.
U: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
*/

2
src/MOLECULE/atom_vec_template.cpp
View File

@ -52,7 +52,7 @@ AtomVecTemplate::AtomVecTemplate(LAMMPS *lmp) : AtomVec(lmp)
void AtomVecTemplate::process_args(int narg, char **arg)
{
if (narg != 1) error->all(FLERR,"Invalid atom_style template command");
if (narg != 1) error->all(FLERR,"Illegal atom_style template command");
int imol = atom->find_molecule(arg[0]);
if (imol == -1) error->all(FLERR,"Molecule template ID for "

22
src/MOLECULE/atom_vec_template.h
View File

@ -74,17 +74,19 @@ class AtomVecTemplate : public AtomVec {
/* ERROR/WARNING messages:
E: Invalid atom_style template command
E: Illegal ... command
UNDOCUMENTED
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Molecule template ID for atom_style template does not exist
UNDOCUMENTED
Self-explanatory.
E: Atom style template molecule must have atom types
UNDOCUMENTED
The defined molecule(s) does not specify atom types.
E: Per-processor system is too big
@ -97,14 +99,22 @@ Atom IDs must be positive integers.
E: Invalid template index in Atoms section of data file
UNDOCUMENTED
The template indices must be between 1 to N, where N is the number of
molecules in the template.
E: Invalid template atom in Atoms section of data file
UNDOCUMENTED
The atom indices must be between 1 to N, where N is the number of
atoms in the template molecule the atom belongs to.
E: Invalid atom type in Atoms section of data file
Atom types must range from 1 to specified # of types.
U: Illegal atom_style template command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
*/

10
src/MOLECULE/bond_fene.h
View File

@ -52,9 +52,10 @@ class BondFENE : public Bond {
/* ERROR/WARNING messages:
W: FENE bond too long: %ld %g
W: FENE bond too long: %ld %ld %ld %g
UNDOCUMENTED
A FENE bond has stretched dangerously far. It's interaction strength
will be truncated to attempt to prevent the bond from blowing up.
E: Bad FENE bond
@ -74,9 +75,4 @@ W: FENE bond too long: %ld %g
A FENE bond has stretched dangerously far. It's interaction strength
will be truncated to attempt to prevent the bond from blowing up.
U: FENE bond too long: %ld %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.
*/

10
src/MOLECULE/bond_fene_expand.h
View File

@ -52,9 +52,10 @@ class BondFENEExpand : public Bond {
/* ERROR/WARNING messages:
W: FENE bond too long: %ld %g
W: FENE bond too long: %ld %ld %ld %g
UNDOCUMENTED
A FENE bond has stretched dangerously far. It's interaction strength
will be truncated to attempt to prevent the bond from blowing up.
E: Bad FENE bond
@ -74,9 +75,4 @@ W: FENE bond too long: %ld %g
A FENE bond has stretched dangerously far. It's interaction strength
will be truncated to attempt to prevent the bond from blowing up.
U: FENE bond too long: %ld %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.
*/

3
src/MOLECULE/bond_quartic.h
View File

@ -68,7 +68,8 @@ bond style quartic.
E: Bond style quartic cannot be used with atom style template
UNDOCUMENTED
This bond style can change the bond topology which is not
allowed with this atom style.
E: Bond style quartic requires special_bonds = 1,1,1

10
src/MOLECULE/dihedral_charmm.h
View File

@ -52,9 +52,10 @@ class DihedralCharmm : public Dihedral {
/* ERROR/WARNING messages:
W: Dihedral problem: %d %ld
W: Dihedral problem: %d %ld %ld %ld %ld %ld
UNDOCUMENTED
Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.
E: Incorrect args for dihedral coefficients
@ -73,9 +74,4 @@ E: 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.
U: Dihedral problem: %d %ld %d %d %d %d
Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.
*/

10
src/MOLECULE/dihedral_harmonic.h
View File

@ -49,9 +49,10 @@ class DihedralHarmonic : public Dihedral {
/* ERROR/WARNING messages:
W: Dihedral problem: %d %ld
W: Dihedral problem: %d %ld %ld %ld %ld %ld
UNDOCUMENTED
Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.
E: Incorrect args for dihedral coefficients
@ -65,9 +66,4 @@ E: Incorrect multiplicity arg for dihedral coefficients
Self-explanatory. Check the input script or data file.
U: Dihedral problem: %d %ld %d %d %d %d
Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.
*/

10
src/MOLECULE/dihedral_helix.h
View File

@ -47,17 +47,13 @@ class DihedralHelix : public Dihedral {
/* ERROR/WARNING messages:
W: Dihedral problem: %d %ld
W: Dihedral problem: %d %ld %ld %ld %ld %ld
UNDOCUMENTED
Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.
E: Incorrect args for dihedral coefficients
Self-explanatory. Check the input script or data file.
U: Dihedral problem: %d %ld %d %d %d %d
Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.
*/

10
src/MOLECULE/dihedral_multi_harmonic.h
View File

@ -47,17 +47,13 @@ class DihedralMultiHarmonic : public Dihedral {
/* ERROR/WARNING messages:
W: Dihedral problem: %d %ld
W: Dihedral problem: %d %ld %ld %ld %ld %ld
UNDOCUMENTED
Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.
E: Incorrect args for dihedral coefficients
Self-explanatory. Check the input script or data file.
U: Dihedral problem: %d %ld %d %d %d %d
Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.
*/

10
src/MOLECULE/dihedral_opls.h
View File

@ -48,17 +48,13 @@ class DihedralOPLS : public Dihedral {
/* ERROR/WARNING messages:
W: Dihedral problem: %d %ld
W: Dihedral problem: %d %ld %ld %ld %ld %ld
UNDOCUMENTED
Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.
E: Incorrect args for dihedral coefficients
Self-explanatory. Check the input script or data file.
U: Dihedral problem: %d %ld %d %d %d %d
Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.
*/

6
src/MOLECULE/improper_cvff.h
View File

@ -49,7 +49,7 @@ class ImproperCvff : public Improper {
/* ERROR/WARNING messages:
W: Improper problem: %d %ld
W: Improper problem: %d %ld %ld %ld %ld %ld
UNDOCUMENTED
@ -57,6 +57,10 @@ E: Incorrect args for improper coefficients
Self-explanatory. Check the input script or data file.
U: Improper problem: %d %ld
UNDOCUMENTED
U: Improper problem: %d %ld %d %d %d %d
Conformation of the 4 listed improper atoms is extreme; you may want

6
src/MOLECULE/improper_harmonic.h
View File

@ -48,7 +48,7 @@ class ImproperHarmonic : public Improper {
/* ERROR/WARNING messages:
W: Improper problem: %d %ld
W: Improper problem: %d %ld %ld %ld %ld %ld
UNDOCUMENTED
@ -56,6 +56,10 @@ E: Incorrect args for improper coefficients
Self-explanatory. Check the input script or data file.
U: Improper problem: %d %ld
UNDOCUMENTED
U: Improper problem: %d %ld %d %d %d %d
Conformation of the 4 listed improper atoms is extreme; you may want

6
src/MOLECULE/improper_umbrella.h
View File

@ -47,7 +47,7 @@ class ImproperUmbrella : public Improper {
/* ERROR/WARNING messages:
W: Improper problem: %d %ld
W: Improper problem: %d %ld %ld %ld %ld %ld
UNDOCUMENTED
@ -55,6 +55,10 @@ E: Incorrect args for improper coefficients
Self-explanatory. Check the input script or data file.
U: Improper problem: %d %ld
UNDOCUMENTED
U: Improper problem: %d %ld %d %d %d %d
Conformation of the 4 listed improper atoms is extreme; you may want

14
src/MPIIO/dump_atom_mpiio.cpp
View File

@ -82,11 +82,8 @@ void DumpAtomMPIIO::openfile()
if (append_flag) { // append open
int err = MPI_File_open( world, filecurrent, MPI_MODE_CREATE | MPI_MODE_APPEND | MPI_MODE_WRONLY , MPI_INFO_NULL, &mpifh);
if (err != MPI_SUCCESS) {
char str[128];
sprintf(str,"Cannot open dump file %s",filecurrent);
error->one(FLERR,str);
}
if (err != MPI_SUCCESS)
error->one(FLERR,"Cannot open dump file");
int myrank;
MPI_Comm_rank(world,&myrank);
if (myrank == 0)
@ -99,11 +96,8 @@ void DumpAtomMPIIO::openfile()
else { // replace open
int err = MPI_File_open( world, filecurrent, MPI_MODE_CREATE | MPI_MODE_APPEND | MPI_MODE_WRONLY , MPI_INFO_NULL, &mpifh);
if (err != MPI_SUCCESS) {
char str[128];
sprintf(str,"Cannot open dump file %s",filecurrent);
error->one(FLERR,str);
}
if (err != MPI_SUCCESS)
error->one(FLERR,"Cannot open dump file");
mpifo = 0;
MPI_File_set_size(mpifh,(MPI_Offset) (headerSize+sumFileSize));

5
src/MPIIO/dump_atom_mpiio.h
View File

@ -76,9 +76,10 @@ class DumpAtomMPIIO : public DumpAtom {
/* ERROR/WARNING messages:
E: Cannot open dump file %s
E: Cannot open dump file
UNDOCUMENTED
The output file for the dump command cannot be opened. Check that the
path and name are correct.
E: Too much per-proc info for dump

14
src/MPIIO/dump_custom_mpiio.cpp
View File

@ -103,11 +103,8 @@ void DumpCustomMPIIO::openfile()
if (append_flag) { // append open
int err = MPI_File_open( world, filecurrent, MPI_MODE_CREATE | MPI_MODE_APPEND | MPI_MODE_WRONLY , MPI_INFO_NULL, &mpifh);
if (err != MPI_SUCCESS) {
char str[128];
sprintf(str,"Cannot open dump file %s",filecurrent);
error->one(FLERR,str);
}
if (err != MPI_SUCCESS)
error->one(FLERR,"Cannot open dump file");
int myrank;
MPI_Comm_rank(world,&myrank);
if (myrank == 0)
@ -120,11 +117,8 @@ void DumpCustomMPIIO::openfile()
else { // replace open
int err = MPI_File_open( world, filecurrent, MPI_MODE_CREATE | MPI_MODE_APPEND | MPI_MODE_WRONLY , MPI_INFO_NULL, &mpifh);
if (err != MPI_SUCCESS) {
char str[128];
sprintf(str,"Cannot open dump file %s",filecurrent);
error->one(FLERR,str);
}
if (err != MPI_SUCCESS)
error->one(FLERR,"Cannot open dump file");
mpifo = 0;
MPI_File_set_size(mpifh,(MPI_Offset) (headerSize+sumFileSize));

37
src/MPIIO/dump_custom_mpiio.h
View File

@ -69,22 +69,39 @@ class DumpCustomMPIIO : public DumpCustom {
/* ERROR/WARNING messages:
E: Illegal ... command
E: Cannot open dump file
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
The output file for the dump command cannot be opened. Check that the
path and name are correct.
E: Region ID for fix aveforce does not exist
E: Too much per-proc info for dump
Self-explanatory.
Number of local atoms times number of columns must fit in a 32-bit
integer for dump.
E: Variable name for fix aveforce does not exist
E: Dump_modify format string is too short
Self-explanatory.
There are more fields to be dumped in a line of output than your
format string specifies.
E: Variable for fix aveforce is invalid style
E: Could not find dump custom compute ID
Only equal-style variables can be used.
UNDOCUMENTED
E: Could not find dump custom fix ID
UNDOCUMENTED
E: Dump custom and fix not computed at compatible times
UNDOCUMENTED
E: Could not find dump custom variable name
UNDOCUMENTED
E: Region ID for dump custom does not exist
UNDOCUMENTED
*/

82
src/MPIIO/dump_xyz_mpiio.h
View File

@ -63,161 +63,169 @@ class DumpXYZMPIIO : public DumpXYZ {
/* ERROR/WARNING messages:
E: No dump custom arguments specified
E: Cannot open dump file %s
UNDOCUMENTED
E: Too much per-proc info for dump
UNDOCUMENTED
U: No dump custom arguments specified
The dump custom command requires that atom quantities be specified to
output to dump file.
E: Invalid attribute in dump custom command
U: Invalid attribute in dump custom command
Self-explantory.
E: Dump_modify format string is too short
U: Dump_modify format string is too short
There are more fields to be dumped in a line of output than
your format string specifies.
E: Could not find dump custom compute ID
U: Could not find dump custom compute ID
The compute ID needed by dump custom to compute a per-atom quantity
does not exist.
E: Could not find dump custom fix ID
U: Could not find dump custom fix ID
Self-explanatory.
E: Dump custom and fix not computed at compatible times
U: Dump custom and fix not computed at compatible times
The fix must produce per-atom quantities on timesteps that dump custom
needs them.
E: Could not find dump custom variable name
U: Could not find dump custom variable name
Self-explanatory.
E: Region ID for dump custom does not exist
U: Region ID for dump custom does not exist
Self-explanatory.
E: Threshhold for an atom property that isn't allocated
U: Threshhold for an atom property that isn't allocated
A dump threshhold has been requested on a quantity that is
not defined by the atom style used in this simulation.
E: Dumping an atom property that isn't allocated
U: Dumping an atom property that isn't allocated
The chosen atom style does not define the per-atom quantity being
dumped.
E: Dumping an atom quantity that isn't allocated
U: Dumping an atom quantity that isn't allocated
Only per-atom quantities that are defined for the atom style being
used are allowed.
E: Dump custom compute does not compute per-atom info
U: Dump custom compute does not compute per-atom info
Self-explanatory.
E: Dump custom compute does not calculate per-atom vector
U: Dump custom compute does not calculate per-atom vector
Self-explanatory.
E: \n
U: \n
UNDOCUMENTED
E: Dump custom compute vector is accessed out-of-range
U: Dump custom compute vector is accessed out-of-range
Self-explanatory.
E: Dump custom fix does not compute per-atom info
U: Dump custom fix does not compute per-atom info
Self-explanatory.
E: Dump custom fix does not compute per-atom vector
U: Dump custom fix does not compute per-atom vector
Self-explanatory.
E: Dump custom fix does not compute per-atom array
U: Dump custom fix does not compute per-atom array
Self-explanatory.
E: Dump custom fix vector is accessed out-of-range
U: Dump custom fix vector is accessed out-of-range
Self-explanatory.
E: Dump custom variable is not atom-style variable
U: Dump custom variable is not atom-style variable
Only atom-style variables generate per-atom quantities, needed for
dump output.
E: Illegal ... command
U: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Dump_modify region ID does not exist
U: Dump_modify region ID does not exist
Self-explanatory.
E: Dump modify element names do not match atom types
U: Dump modify element names do not match atom types
Number of element names must equal number of atom types.
E: Invalid attribute in dump modify command
U: Invalid attribute in dump modify command
Self-explantory.
E: Could not find dump modify compute ID
U: Could not find dump modify compute ID
Self-explanatory.
E: Dump modify compute ID does not compute per-atom info
U: Dump modify compute ID does not compute per-atom info
Self-explanatory.
E: Dump modify compute ID does not compute per-atom vector
U: Dump modify compute ID does not compute per-atom vector
Self-explanatory.
E: Dump modify compute ID does not compute per-atom array
U: Dump modify compute ID does not compute per-atom array
Self-explanatory.
E: Dump modify compute ID vector is not large enough
U: Dump modify compute ID vector is not large enough
Self-explanatory.
E: Could not find dump modify fix ID
U: Could not find dump modify fix ID
Self-explanatory.
E: Dump modify fix ID does not compute per-atom info
U: Dump modify fix ID does not compute per-atom info
Self-explanatory.
E: Dump modify fix ID does not compute per-atom vector
U: Dump modify fix ID does not compute per-atom vector
Self-explanatory.
E: Dump modify fix ID does not compute per-atom array
U: Dump modify fix ID does not compute per-atom array
Self-explanatory.
E: Dump modify fix ID vector is not large enough
U: Dump modify fix ID vector is not large enough
Self-explanatory.
E: Could not find dump modify variable name
U: Could not find dump modify variable name
Self-explanatory.
E: Dump modify variable is not atom-style variable
U: Dump modify variable is not atom-style variable
Self-explanatory.
E: Invalid dump_modify threshhold operator
U: Invalid dump_modify threshhold operator
Operator keyword used for threshold specification in not recognized.

2
src/RIGID/compute_erotate_rigid.cpp
View File

@ -57,7 +57,7 @@ void ComputeERotateRigid::init()
int flag = 1;
if (strcmp(modify->fix[irfix]->style,"rigid/small") == 0) flag = 0;
else if (strstr(modify->fix[irfix]->style,"rigid")) flag = 0;
if (flag) error->all(FLERR,"Compute ke/rigid with non-rigid fix-ID");
if (flag) error->all(FLERR,"Compute erotate/rigid with non-rigid fix-ID");
}
/* ---------------------------------------------------------------------- */

8
src/RIGID/compute_erotate_rigid.h
View File

@ -51,13 +51,9 @@ command-line option when running LAMMPS to see the offending line.
E: Fix ID for compute erotate/rigid does not exist
UNDOCUMENTED
Self-explanatory.
E: Compute ke/rigid with non-rigid fix-ID
UNDOCUMENTED
U: Compute erotate/sphere requires atom style sphere
E: Compute erotate/rigid with non-rigid fix-ID
Self-explanatory.

4
src/RIGID/compute_ke_rigid.h
View File

@ -51,10 +51,10 @@ command-line option when running LAMMPS to see the offending line.
E: Fix ID for compute ke/rigid does not exist
UNDOCUMENTED
Self-explanatory.
E: Compute ke/rigid with non-rigid fix-ID
UNDOCUMENTED
Self-explanatory.
*/

6
src/RIGID/fix_rigid_small.h
View File

@ -283,7 +283,11 @@ E: Cannot open fix rigid restart file %s
UNDOCUMENTED
E: Rigid body atoms missing on proc %d at step %ld
E: Rigid body atoms %ld %ld missing on proc %d at step %ld
UNDOCUMENTED
U: Rigid body atoms missing on proc %d at step %ld
UNDOCUMENTED

18
src/RIGID/fix_shake.h
View File

@ -205,15 +205,15 @@ All 3-atom angle-constrained SHAKE clusters specified by the fix shake
command that are the same angle type, must also have the same bond
types for the 2 bonds in the angle.
E: Shake atoms missing on proc %d at step %ld
E: Shake atoms %ld %ld missing on proc %d at step %ld
UNDOCUMENTED
E: Shake atoms missing on proc %d at step %ld
E: Shake atoms %ld %ld %ld missing on proc %d at step %ld
UNDOCUMENTED
E: Shake atoms missing on proc %d at step %ld
E: Shake atoms %ld %ld %ld %ld missing on proc %d at step %ld
UNDOCUMENTED
@ -245,6 +245,18 @@ E: Shake determinant = 0.0
The determinant of the matrix being solved for a single cluster
specified by the fix shake command is numerically invalid.
U: Shake atoms missing on proc %d at step %ld
UNDOCUMENTED
U: Shake atoms missing on proc %d at step %ld
UNDOCUMENTED
U: Shake atoms missing on proc %d at step %ld
UNDOCUMENTED
U: Shake atoms %d %d missing on proc %d at step %ld
The 2 atoms in a single shake cluster specified by the fix shake

18
src/SRD/fix_srd.h
View File

@ -335,15 +335,15 @@ E: Fix SRD: bad bin assignment for SRD advection
Something has gone wrong in your SRD model; try using more
conservative settings.
E: SRD particle started inside big particle on step %ld bounce %d
E: SRD particle %ld started inside big particle %ld on step %ld bounce %d
UNDOCUMENTED
W: SRD particle started inside big particle on step %ld bounce %d
W: SRD particle %ld started inside big particle %ld on step %ld bounce %d
UNDOCUMENTED
W: SRD particle started inside big particle on step %ld bounce %d
W: SRD particle %ld started inside big particle %ld on step %ld bounce %d
UNDOCUMENTED
@ -419,6 +419,18 @@ W: Fix srd particles may move > big particle diameter
This may cause accuracy problems.
U: SRD particle started inside big particle on step %ld bounce %d
UNDOCUMENTED
U: SRD particle started inside big particle on step %ld bounce %d
UNDOCUMENTED
U: SRD particle started inside big particle on step %ld bounce %d
UNDOCUMENTED
U: SRD particle %d started inside big particle %d on step %ld bounce %d
See the inside keyword if you want this message to be an error vs

28
src/VORONOI/compute_voronoi_atom.cpp
View File

@ -53,40 +53,46 @@ ComputeVoronoi::ComputeVoronoi(LAMMPS *lmp, int narg, char **arg) :
int iarg = 3;
while ( iarg<narg ) {
if (strcmp(arg[iarg], "only_group") == 0) {
if (strcmp(arg[iarg],"only_group") == 0) {
onlyGroup = true;
iarg++;
}
else if (strcmp(arg[iarg], "radius") == 0) {
if (iarg + 2 > narg || strstr(arg[iarg+1],"v_") != arg[iarg+1] ) error->all(FLERR,"Missing atom style variable for radical voronoi tesselation radius.");
else if (strcmp(arg[iarg],"radius") == 0) {
if (iarg + 2 > narg || strstr(arg[iarg+1],"v_") != arg[iarg+1] )
error->all(FLERR,"Illegal compute voronoi/atom command");
int n = strlen(&arg[iarg+1][2]) + 1;
radstr = new char[n];
strcpy(radstr,&arg[iarg+1][2]);
iarg += 2;
}
else if (strcmp(arg[iarg], "surface") == 0) {
if (iarg + 2 > narg) error->all(FLERR,"Missing group name after keyword 'surface'.");
else if (strcmp(arg[iarg],"surface") == 0) {
if (iarg + 2 > narg)
error->all(FLERR,"Illegal compute voronoi/atom command");
// group all is a special case where we just skip group testing
if(strcmp(arg[iarg+1], "all") == 0) {
surface = VOROSURF_ALL;
} else {
sgroup = group->find(arg[iarg+1]);
if (sgroup == -1) error->all(FLERR,"Could not find compute/voronoi surface group ID");
if (sgroup == -1)
error->all(FLERR,"Could not find compute/voronoi surface group ID");
sgroupbit = group->bitmask[sgroup];
surface = VOROSURF_GROUP;
}
size_peratom_cols = 3;
iarg += 2;
} else if (strcmp(arg[iarg], "edge_histo") == 0) {
if (iarg + 2 > narg) error->all(FLERR,"Missing maximum edge count after keyword 'edge_histo'.");
if (iarg + 2 > narg)
error->all(FLERR,"Illegal compute voronoi/atom command");
maxedge = atoi(arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg], "face_threshold") == 0) {
if (iarg + 2 > narg) error->all(FLERR,"Missing minimum face area after keyword 'face_threshold'.");
if (iarg + 2 > narg)
error->all(FLERR,"Illegal compute voronoi/atom command");
fthresh = atof(arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg], "edge_threshold") == 0) {
if (iarg + 2 > narg) error->all(FLERR,"Missing minimum edge length after keyword 'edge_threshold'.");
if (iarg + 2 > narg)
error->all(FLERR,"Illegal compute voronoi/atom command");
ethresh = atof(arg[iarg+1]);
iarg += 2;
}
@ -218,9 +224,9 @@ void ComputeVoronoi::compute_peratom()
// check and fetch atom style variable data
int radvar = input->variable->find(radstr);
if (radvar < 0)
error->all(FLERR,"Variable name for voronoi radius set does not exist");
error->all(FLERR,"Variable name for voronoi radius does not exist");
if (!input->variable->atomstyle(radvar))
error->all(FLERR,"Variable for voronoi radius is not atom style");
error->all(FLERR,"Variable for voronoi radius is not atom style");
// prepare destination buffer for variable evaluation
if (nlocal > rmax) {
memory->destroy(rfield);

39
src/VORONOI/compute_voronoi_atom.h
View File

@ -56,50 +56,27 @@ class ComputeVoronoi : public Compute {
/* ERROR/WARNING messages:
E: Missing atom style variable for radical voronoi tesselation radius.
UNDOCUMENTED
E: Missing group name after keyword 'surface'.
UNDOCUMENTED
E: Could not find compute/voronoi surface group ID
UNDOCUMENTED
E: Missing maximum edge count after keyword 'edge_histo'.
UNDOCUMENTED
E: Missing minimum face area after keyword 'face_threshold'.
UNDOCUMENTED
E: Missing minimum edge length after keyword 'edge_threshold'.
UNDOCUMENTED
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Could not find compute/voronoi surface group ID
Self-explanatory.
W: More than one compute voronoi/atom command
It is not efficient to use compute voronoi/atom more than once.
E: Variable name for voronoi radius set does not exist
E: Variable name for voronoi radius does not exist
UNDOCUMENTED
Self-explanatory.
E: Variable for voronoi radius is not atom style
UNDOCUMENTED
U: Compute voronoi/atom not allowed for triclinic boxes
This is a current restriction of this command.
The variable used for this command must be an atom-style variable.
See the variable command for details.
*/

21
src/atom.h
View File

@ -283,7 +283,7 @@ class Atom : protected Pointers {
E: Atom IDs must be used for molecular systems
UNDOCUMENTED
Atom IDs are used to identify and find partner atoms in bonds.
E: Invalid atom style
@ -301,7 +301,8 @@ command-line option when running LAMMPS to see the offending line.
E: Atom_modify id command after simulation box is defined
UNDOCUMENTED
The atom_modify id command cannot be used after a read_data,
read_restart, or create_box command.
E: Atom_modify map command after simulation box is defined
@ -314,23 +315,27 @@ Self-explanatory.
E: Atom ID is negative
UNDOCUMENTED
Self-explanatory.
E: Atom ID is too big
UNDOCUMENTED
The limit on atom IDs is set by the SMALLBIG, BIGBIG, SMALLSMALL
setting in your Makefile. See Section_start 2.2 of the manual for
more details.
E: Atom ID is zero
UNDOCUMENTED
Either all atoms IDs must be zero or none of them.
E: Not all atom IDs are 0
UNDOCUMENTED
Either all atoms IDs must be zero or none of them.
E: New atom IDs exceed maximum allowed ID
UNDOCUMENTED
The limit on atom IDs is set by the SMALLBIG, BIGBIG, SMALLSMALL
setting in your Makefile. See Section_start 2.2 of the manual for
more details.
E: Incorrect atom format in data file
@ -429,7 +434,7 @@ command.
E: Reuse of molecule template ID
UNDOCUMENTED
The template IDs must be unique.
E: Atom sort did not operate correctly

2
src/atom_vec_hybrid.h
View File

@ -95,7 +95,7 @@ Self-explanatory.
E: Cannot mix molecular and molecule template atom styles
UNDOCUMENTED
Self-explanatory.
E: Per-processor system is too big

2
src/citeme.cpp
View File

@ -65,7 +65,7 @@ void CiteMe::add(const char *ref)
if (!fp) {
fp = fopen("log.cite","w");
if (!fp) error->universe_one(FLERR,"Could not open log.cite file");
if (!fp) error->universe_one(FLERR,"Cannot open log.cite file");
fputs(cite_header,fp);
fflush(fp);
}

7
src/citeme.h
View File

@ -38,8 +38,11 @@ class CiteMe : protected Pointers {
/* ERROR/WARNING messages:
E: Could not open log.cite file
E: Cannot open log.cite file
UNDOCUMENTED
This file is created when you use some LAMMPS features, to indicate
what paper you should cite on behalf of those who implemented
the feature. Check that you have write priveleges into the directory
you are running in.
*/

4
src/compute.h
View File

@ -170,7 +170,9 @@ want.
E: Too many molecules for compute
UNDOCUMENTED
The compute molecule commands store a list of all molecules in the
system. The size of that list must fit in a 32-bit integer, i.e. be
less than ~2 billion molecules.
W: One or more compute molecules has atoms not in group

6
src/compute_property_atom.h
View File

@ -144,11 +144,13 @@ Self-explanatory.
E: Compute property/atom floating point vector does not exist
UNDOCUMENTED
The command is accessing a vector added by the fix property/atom
command, that does not exist.
E: Compute property/atom integer vector does not exist
UNDOCUMENTED
The command is accessing a vector added by the fix property/atom
command, that does not exist.
E: Invalid keyword in compute property/atom command

2
src/compute_property_local.h
View File

@ -107,7 +107,7 @@ Self-explanatory.
E: Compute property/local does not (yet) work with atom_style template
UNDOCUMENTED
Self-explanatory.
E: Compute property/local for property that isn't allocated

4
src/compute_vacf.h
View File

@ -52,10 +52,6 @@ command-line option when running LAMMPS to see the offending line.
E: Could not find compute vacf fix ID
UNDOCUMENTED
U: Could not find compute msd fix ID
Self-explanatory.
*/

26
src/create_atoms.h
View File

@ -61,9 +61,9 @@ read_restart, or create_box command.
E: Cannot create_atoms after reading restart file with per-atom info
The per-atom info was stored to be used when by a fix that you
may re-define. If you add atoms before re-defining the fix, then
there will not be a correct amount of per-atom info.
The per-atom info was stored to be used when by a fix that you may
re-define. If you add atoms before re-defining the fix, then there
will not be a correct amount of per-atom info.
E: Illegal ... command
@ -77,15 +77,18 @@ A region ID used in the create_atoms command does not exist.
E: Invalid basis setting in create_atoms command
UNDOCUMENTED
The basis index must be between 1 to N where N is the number of basis
atoms in the lattice. The type index must be between 1 to N where N
is the number of atom types.
E: Molecule template ID for create_atoms does not exist
UNDOCUMENTED
Self-explantory.
W: Molecule template for create_atoms has multiple molecules
UNDOCUMENTED
The create_atoms command will only create molecules of a single type,
i.e. the first molecule in the template.
E: Invalid atom type in create_atoms command
@ -94,19 +97,22 @@ An invalid type is being requested.
E: Create_atoms molecule must have coordinates
UNDOCUMENTED
The defined molecule does not specify coordinates.
E: Create_atoms molecule must have atom types
UNDOCUMENTED
The defined molecule does not specify atom types.
E: Invalid atom type in create_atoms mol command
UNDOCUMENTED
The atom types in the defined molecule are added to the value
specified in the create_atoms command, as an offset. The final value
for each atom must be between 1 to N, where N is the number of atom
types.
E: Create_atoms molecule has atom IDs, but system does not
UNDOCUMENTED
The atom_style id command can be used to force atom IDs to be stored.
E: Cannot create atoms with undefined lattice

76
src/create_box.h
View File

@ -37,61 +37,47 @@ class CreateBox : protected Pointers {
/* ERROR/WARNING messages:
E: Dump file MPI-IO output not allowed with '%' in filename
UNDOCUMENTED
E: Cannot dump sort when multiple procs write the dump file
UNDOCUMENTED
E: Cannot dump sort on atom IDs with no atom IDs defined
Self-explanatory.
E: Dump sort column is invalid
Self-explanatory.
E: Too many atoms to dump sort
Cannot sort when running with more than 2^31 atoms.
E: Too much per-proc info for dump
Number of local atoms times number of columns must fit in a 32-bit
integer for dump.
E: Too much buffered per-proc info for dump
UNDOCUMENTED
E: Cannot open gzipped file
LAMMPS was compiled without support for reading and writing gzipped
files through a pipeline to the gzip program with -DLAMMPS_GZIP.
E: Cannot open dump file
The output file for the dump command cannot be opened. Check that the
path and name are correct.
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Dump_modify buffer yes not allowed for this style
E: Cannot create_box after simulation box is defined
UNDOCUMENTED
A simulation box can only be defined once.
E: Cannot use dump_modify fileper without % in dump file name
E: Cannot run 2d simulation with nonperiodic Z dimension
UNDOCUMENTED
There is a conflict between the dimension and boundary commands.
E: Cannot use dump_modify nfile without % in dump file name
E: Create_box region ID does not exist
UNDOCUMENTED
Self-explanatory.
E: Create_box region does not support a bounding box
Not all region styles define a bounding box which is required for use
with the create_box command. See the region command for details.
E: No bonds allowed with this atom style
This means you cannot use an optional keyword that defines bond
properties.
E: No angles allowed with this atom style
This means you cannot use an optional keyword that defines angle
properties.
E: No dihedrals allowed with this atom style
This means you cannot use an optional keyword that defines dihedral
properties.
E: No impropers allowed with this atom style
This means you cannot use an optional keyword that defines improper
properties.
*/

4
src/domain.cpp
View File

@ -648,7 +648,7 @@ void Domain::image_check()
int all;
MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
if (all && comm->me == 0)
error->warning(FLERR,"Bond atoms missing in image check");
error->warning(FLERR,"Bond atom missing in image check");
}
memory->destroy(unwrap);
@ -738,7 +738,7 @@ void Domain::box_too_small_check()
int all;
MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
if (all && comm->me == 0)
error->warning(FLERR,"Bond atoms missing in box size check");
error->warning(FLERR,"Bond atom missing in box size check");
}
double maxbondall;

10
src/domain.h
View File

@ -200,9 +200,11 @@ inconsistent image flags will not cause problems for dynamics or most
LAMMPS simulations. However they can cause problems when such atoms
are used with the fix rigid or replicate commands.
W: Bond atoms missing in image check
W: Bond atom missing in image check
UNDOCUMENTED
The 2nd atom in a particular bond is missing on this processor.
Typically this is because the pairwise cutoff is set too short or the
bond has blown apart and an atom is too far away.
E: Bond atom missing in box size check
@ -212,7 +214,9 @@ short or the bond has blown apart and an atom is too far away.
W: Bond atoms missing in box size check
UNDOCUMENTED
The 2nd atoms needed to compute a particular bond is missing on this
processor. Typically this is because the pairwise cutoff is set too
short or the bond has blown apart and an atom is too far away.
W: Bond/angle/dihedral extent > half of periodic box length

4
src/dump.cpp
View File

@ -108,7 +108,7 @@ Dump::Dump(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
if (ptr = strchr(filename,'%')) {
if (strstr(style,"mpiio"))
error->all(FLERR,
"Dump file MPI-IO output not allowed with '%' in filename");
"Dump file MPI-IO output not allowed with % in filename");
multiproc = 1;
nclusterprocs = 1;
filewriter = 1;
@ -188,7 +188,7 @@ void Dump::init()
if (sort_flag) {
if (multiproc > 1)
error->all(FLERR,
"Cannot dump sort when multiple procs write the dump file");
"Cannot dump sort when multiple dump files are written");
if (sortcol == 0 && atom->tag_enable == 0)
error->all(FLERR,"Cannot dump sort on atom IDs with no atom IDs defined");
if (sortcol && sortcol > size_one)

21
src/dump.h
View File

@ -134,13 +134,15 @@ class Dump : protected Pointers {
/* ERROR/WARNING messages:
E: Dump file MPI-IO output not allowed with '%' in filename
E: Dump file MPI-IO output not allowed with % in filename
UNDOCUMENTED
This is because a % signifies one file per processor and MPI-IO
creates one large file for all processors.
E: Cannot dump sort when multiple procs write the dump file
E: Cannot dump sort when multiple dump files are written
UNDOCUMENTED
In this mode, each processor dumps its atoms to a file, so
no sorting is allowed.
E: Cannot dump sort on atom IDs with no atom IDs defined
@ -157,11 +159,12 @@ Cannot sort when running with more than 2^31 atoms.
E: Too much per-proc info for dump
Number of local atoms times number of columns must fit in a 32-bit
integer for dump.
integer for a dump.
E: Too much buffered per-proc info for dump
UNDOCUMENTED
The size of the buffered string must fit in a 32-bit integer for a
dump.
E: Cannot open gzipped file
@ -181,14 +184,14 @@ command-line option when running LAMMPS to see the offending line.
E: Dump_modify buffer yes not allowed for this style
UNDOCUMENTED
Self-explanatory.
E: Cannot use dump_modify fileper without % in dump file name
UNDOCUMENTED
Self-explanatory.
E: Cannot use dump_modify nfile without % in dump file name
UNDOCUMENTED
Self-explanatory.
*/

7
src/dump_cfg.h
View File

@ -53,7 +53,8 @@ class DumpCFG : public DumpCustom {
E: Dump cfg arguments must start with 'mass type xs ys zs' or 'mass type xsu ysu zsu'
UNDOCUMENTED
This is a requirement of the CFG output format. See the dump cfg doc
page for more details.
E: Dump cfg arguments can not mix xs|ys|zs with xsu|ysu|zsu
@ -67,8 +68,4 @@ E: Dump cfg requires one snapshot per file
Use the wildcard "*" character in the filename.
U: Dump cfg arguments must start with 'id type xs ys zs' or 'id type xsu ysu zsu'
This is a requirement of the CFG output format.
*/

2
src/dump_custom.cpp
View File

@ -1218,7 +1218,7 @@ int DumpCustom::parse_fields(int narg, char **arg)
error->all(FLERR,
"Dump custom compute does not calculate per-atom vector");
if (argindex[i] > 0 && modify->compute[n]->size_peratom_cols == 0)
error->all(FLERR,\
error->all(FLERR,
"Dump custom compute does not calculate per-atom array");
if (argindex[i] > 0 &&
argindex[i] > modify->compute[n]->size_peratom_cols)

8
src/dump_custom.h
View File

@ -240,9 +240,9 @@ E: Dump custom compute does not calculate per-atom vector
Self-explanatory.
E: \n
E: Dump custom compute does not calculate per-atom array
UNDOCUMENTED
Self-explanatory.
E: Dump custom compute vector is accessed out-of-range
@ -339,8 +339,4 @@ E: Invalid dump_modify threshhold operator
Operator keyword used for threshold specification in not recognized.
U: Dump custom compute does not calculate per-atom array
Self-explanatory.
*/

6
src/fix_restrain.h
View File

@ -86,7 +86,11 @@ The 4 atoms in a restrain dihedral specified by the fix restrain
command are not all accessible to a processor. This probably means an
atom has moved too far.
W: Restrain problem: %d %ld
W: Restrain problem: %d %ld %ld %ld %ld %ld
UNDOCUMENTED
U: Restrain problem: %d %ld
UNDOCUMENTED

24
src/neigh_bond.h
View File

@ -13,7 +13,7 @@
/* ERROR/WARNING messages:
E: Bond atoms missing on proc %d at step %ld
E: Bond atoms %ld %ld missing on proc %d at step %ld
UNDOCUMENTED
@ -27,7 +27,7 @@ This error was detected by the neigh_modify check yes setting. It is
an error because the bond atoms are so far apart it is ambiguous how
it should be defined.
E: Angle atoms missing on proc %d at step %ld
E: Angle atoms %ld %ld %ld missing on proc %d at step %ld
UNDOCUMENTED
@ -41,7 +41,7 @@ This error was detected by the neigh_modify check yes setting. It is
an error because the angle atoms are so far apart it is ambiguous how
it should be defined.
E: Dihedral atoms missing on proc %d at step %ld
E: Dihedral atoms %ld %ld %ld %ld missing on proc %d at step %ld
UNDOCUMENTED
@ -55,7 +55,7 @@ This error was detected by the neigh_modify check yes setting. It is
an error because the dihedral atoms are so far apart it is ambiguous
how it should be defined.
E: Improper atoms missing on proc %d at step %ld
E: Improper atoms %ld %ld %ld %ld missing on proc %d at step %ld
UNDOCUMENTED
@ -63,6 +63,22 @@ W: Improper atoms missing at step %ld
UNDOCUMENTED
U: Bond atoms missing on proc %d at step %ld
UNDOCUMENTED
U: Angle atoms missing on proc %d at step %ld
UNDOCUMENTED
U: Dihedral atoms missing on proc %d at step %ld
UNDOCUMENTED
U: Improper atoms missing on proc %d at step %ld
UNDOCUMENTED
U: Bond atoms %d %d missing on proc %d at step %ld
The 2nd atom needed to compute a particular bond is missing on this

38
src/write_dump.h
View File

@ -43,81 +43,85 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Too many total bits for bitmapped lookup table
E: Invalid dump style
UNDOCUMENTED
U: Too many total bits for bitmapped lookup table
Table size specified via pair_modify command is too large. Note that
a value of N generates a 2^N size table.
E: Cannot have both pair_modify shift and tail set to yes
U: Cannot have both pair_modify shift and tail set to yes
These 2 options are contradictory.
E: Cannot use pair tail corrections with 2d simulations
U: Cannot use pair tail corrections with 2d simulations
The correction factors are only currently defined for 3d systems.
W: Using pair tail corrections with nonperiodic system
U: 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.
W: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions
U: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions
UNDOCUMENTED
E: All pair coeffs are not set
U: All pair coeffs are not set
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
E: Pair style requres a KSpace style
U: Pair style requres a KSpace style
UNDOCUMENTED
E: Pair style does not support pair_write
U: Pair style does not support pair_write
The pair style does not have a single() function, so it can
not be invoked by pair write.
E: Invalid atom types in pair_write command
U: Invalid atom types in pair_write command
Atom types must range from 1 to Ntypes inclusive.
E: Invalid style in pair_write command
U: Invalid style in pair_write command
Self-explanatory. Check the input script.
E: Invalid cutoffs in pair_write command
U: Invalid cutoffs in pair_write command
Inner cutoff must be larger than 0.0 and less than outer cutoff.
E: Cannot open pair_write file
U: Cannot open pair_write file
The specified output file for pair energies and forces cannot be
opened. Check that the path and name are correct.
E: Bitmapped lookup tables require int/float be same size
U: Bitmapped lookup tables require int/float be same size
Cannot use pair tables on this machine, because of word sizes. Use
the pair_modify command with table 0 instead.
W: Table inner cutoff >= outer cutoff
U: Table inner cutoff >= outer cutoff
You specified an inner cutoff for a Coulombic table that is longer
than the global cutoff. Probably not what you wanted.
E: Too many exponent bits for lookup table
U: Too many exponent bits for lookup table
Table size specified via pair_modify command does not work with your
machine's floating point representation.
E: Too many mantissa bits for lookup table
U: Too many mantissa bits for lookup table
Table size specified via pair_modify command does not work with your
machine's floating point representation.
E: Too few bits for lookup table
U: Too few bits for lookup table
Table size specified via pair_modify command does not work with your
machine's floating point representation.