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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11371 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-01-29 01:37:09 +00:00
parent 8cc4530784
commit 7f81b2f2ff
121 changed files with 2433 additions and 506 deletions
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10
src/CLASS2/dihedral_class2.h
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@ -58,10 +58,9 @@ class DihedralClass2 : public Dihedral {
/* ERROR/WARNING messages:
W: Dihedral problem: %d %ld %d %d %d %d
W: Dihedral problem: %d %ld
Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.
UNDOCUMENTED
E: Invalid coeffs for this dihedral style
@ -71,4 +70,9 @@ 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/CLASS2/improper_class2.h
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@ -53,13 +53,17 @@ class ImproperClass2 : public Improper {
/* ERROR/WARNING messages:
W: Improper problem: %d %ld %d %d %d %d
W: Improper problem: %d %ld
Conformation of the 4 listed improper atoms is extreme; you may want
to check your simulation geometry.
UNDOCUMENTED
E: Incorrect args for improper coefficients
Self-explanatory. Check the input script or data file.
U: Improper problem: %d %ld %d %d %d %d
Conformation of the 4 listed improper atoms is extreme; you may want
to check your simulation geometry.
*/

8
src/DIPOLE/atom_vec_dipole.h
View File

@ -78,12 +78,12 @@ E: Per-processor system is too big
The number of owned atoms plus ghost atoms on a single
processor must fit in 32-bit integer.
E: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
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.
*/

3
src/DIPOLE/pair_lj_long_dipole_long.h
View File

@ -117,7 +117,8 @@ This feature is not yet supported.
E: Pair cutoff < Respa interior cutoff
UNDOCUMENTED
One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs.
U: Using largest cutoff for lj/long/dipole/long

21
src/GPU/fix_gpu.h
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@ -75,22 +75,33 @@ E: No OpenMP support compiled in
An OpenMP flag is set, but LAMMPS was not built with
OpenMP support.
E: Cannot use pair hybrid with GPU neighbor builds
E: GPU package does not (yet) work with atom_style template
See documentation for fix gpu.
UNDOCUMENTED
E: Fix GPU split must be positive for hybrid pair styles
E: Cannot use pair hybrid with GPU neighbor list builds
Self-explanatory.
UNDOCUMENTED
E: GPU 'split' must be positive for hybrid pair styles
UNDOCUMENTED
E: Cannot use neigh_modify exclude with GPU neighbor builds
This is a current limitation of the GPU implementation
in LAMMPS.
E: GPU styles must be on the outmost r-RESPA level
U: Cannot use pair hybrid with GPU neighbor builds
See documentation for fix gpu.
U: Fix GPU split must be positive for hybrid pair styles
Self-explanatory.
U: GPU styles must be on the outmost r-RESPA level
Self-explanatory.
*/

2
src/GPU/pair_lj_gromacs_gpu.h
View File

@ -56,7 +56,7 @@ E: Cannot use newton pair with lj/gromacs/gpu pair style
Self-explanatory.
E: Pair style is incompatible with KSpace style
U: 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.

27
src/GPU/pair_sw_gpu.h
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@ -49,19 +49,28 @@ class PairSWGPU : public PairSW {
/* ERROR/WARNING messages:
E: Insufficient memory on accelerator
E: Illegal ... command
There is insufficient memory on one of the devices specified for the gpu
package
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: Pair style sw/gpu requires newton pair on
E: Incorrect args for pair coefficients
See the newton command. This is a restriction to use the SW
potential.
Self-explanatory. Check the input script or data file.
E: Pair style sw/gpu is currently limited to one element.
E: No matching element in ADP potential file
Self-explanatory.
The ADP potential file does not contain elements that match the
requested elements.
E: 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
The element names in the ADP file do not match those requested.
*/

342
src/GRANULAR/fix_pour.h
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@ -86,78 +86,344 @@ 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: Fix pour requires atom attributes radius, rmass
E: Cannot read_data after simulation box is defined
The atom style defined does not have these attributes.
The read_data command cannot be used after a read_data,
read_restart, or create_box command.
E: Fix pour region ID does not exist
E: 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
Self-explanatory.
E: Fix pour polydisperse fractions do not sum to 1.0
E: Must read Atoms before Velocities
The Atoms section of a data file must come before a Velocities
section.
E: Invalid data file section: Bonds
Atom style does not allow bonds.
E: Must read Atoms before Bonds
The Atoms section of a data file must come before a Bonds section.
E: Invalid data file section: Angles
Atom style does not allow angles.
E: Must read Atoms before Angles
The Atoms section of a data file must come before an Angles section.
E: Invalid data file section: Dihedrals
Atom style does not allow dihedrals.
E: Must read Atoms before Dihedrals
The Atoms section of a data file must come before a Dihedrals section.
E: Invalid data file section: Impropers
Atom style does not allow impropers.
E: Must read Atoms before Impropers
The Atoms section of a data file must come before an Impropers
section.
E: Invalid data file section: Ellipsoids
Atom style does not allow ellipsoids.
E: Must read Atoms before Ellipsoids
The Atoms section of a data file must come before a Ellipsoids
section.
E: Invalid data file section: Lines
Atom style does not allow lines.
E: Must read Atoms before Lines
The Atoms section of a data file must come before a Lines section.
E: Invalid data file section: Triangles
Atom style does not allow triangles.
E: Must read Atoms before Triangles
The Atoms section of a data file must come before a Triangles section.
E: Invalid data file section: Bodies
Atom style does not allow bodies.
E: 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
Must use a pair_style command before reading a data file that defines
Pair Coeffs.
E: Must define pair_style before PairIJ Coeffs
UNDOCUMENTED
E: Must specify a region in fix pour
E: Invalid data file section: Bond Coeffs
The region keyword must be specified with this fix.
Atom style does not allow bonds.
E: Fix pour region does not support a bounding box
E: Must define bond_style before Bond Coeffs
Not all regions represent bounded volumes. You cannot use
such a region with the fix pour command.
Must use a bond_style command before reading a data file that
defines Bond Coeffs.
E: Fix pour region cannot be dynamic
E: Invalid data file section: Angle Coeffs
Only static regions can be used with fix pour.
Atom style does not allow angles.
E: Insertion region extends outside simulation box
E: Must define angle_style before Angle Coeffs
Region specified with fix pour command extends outside the global
simulation box.
Must use an angle_style command before reading a data file that
defines Angle Coeffs.
E: Must use a z-axis cylinder with fix pour
E: Invalid data file section: Dihedral Coeffs
The axis of the cylinder region used with the fix pour command must
be oriented along the z dimension.
Atom style does not allow dihedrals.
E: Must use a block or cylinder region with fix pour
E: Must define dihedral_style before Dihedral Coeffs
Self-explanatory.
Must use a dihedral_style command before reading a data file that
defines Dihedral Coeffs.
E: Must use a block region with fix pour for 2d simulations
E: Invalid data file section: Improper Coeffs
Self-explanatory.
Atom style does not allow impropers.
E: No fix gravity defined for fix pour
E: Must define improper_style before Improper Coeffs
Cannot add poured particles without gravity to move them.
Must use an improper_style command before reading a data file that
defines Improper Coeffs.
E: Cannot use fix pour with triclinic box
E: Invalid data file section: BondBond Coeffs
This feature is not yet supported.
Atom style does not allow angles.
E: Gravity must point in -z to use with fix pour in 3d
E: Must define angle_style before BondBond Coeffs
Gravity must be pointing "down" in a 3d box, i.e. theta = 180.0.
Must use an angle_style command before reading a data file that
defines Angle Coeffs.
E: Gravity must point in -y to use with fix pour in 2d
E: Invalid data file section: BondAngle Coeffs
Gravity must be pointing "down" in a 2d box.
Atom style does not allow angles.
E: Gravity changed since fix pour was created
E: Must define angle_style before BondAngle Coeffs
Gravity must be static and not dynamic for use with fix pour.
Must use an angle_style command before reading a data file that
defines Angle Coeffs.
W: Less insertions than requested
E: Invalid data file section: MiddleBondTorsion Coeffs
Less atom insertions occurred on this timestep due to the fix pour
command than were scheduled. This is probably because there were too
many overlaps detected.
Atom style does not allow dihedrals.
E: Cannot change timestep with fix pour
E: Must define dihedral_style before MiddleBondTorsion Coeffs
This fix pre-computes some values based on the timestep, so it cannot
be changed during a simulation run.
Must use a dihedral_style command before reading a data file that
defines MiddleBondTorsion Coeffs.
E: Invalid data file section: EndBondTorsion Coeffs
Atom style does not allow dihedrals.
E: 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
Atom style does not allow dihedrals.
E: 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
Atom style does not allow dihedrals.
E: 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
Atom style does not allow dihedrals.
E: 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
Atom style does not allow impropers.
E: 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
A section of the data file cannot be read by LAMMPS.
E: 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
UNDOCUMENTED
E: 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
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
Self-explanatory. Check data file.
E: No lines allowed with this atom style
Self-explanatory. Check data file.
E: No triangles allowed with this atom style
Self-explanatory. Check data file.
E: No bodies allowed with this atom style
Self-explanatory. Check data file.
E: 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
Self-explanatory. Check data file.
E: No angles allowed with this atom style
Self-explanatory. Check data file.
E: No dihedrals allowed with this atom style
Self-explanatory. Check data file.
E: No impropers allowed with this atom style
Self-explanatory. Check data file.
E: Bonds defined but no bond types
The data file header lists bonds but no bond types.
E: Angles defined but no angle types
The data file header lists angles but no angle types.
E: Dihedrals defined but no dihedral types
The data file header lists dihedrals but no dihedral types.
E: 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
UNDOCUMENTED
E: 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
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
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
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
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
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
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
The specified file cannot be opened. Check that the path and name are
correct. If the file is a compressed file, also check that the gzip
executable can be found and run.
U: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
U: Molecular data file has too many atoms
These kids of data files are currently limited to a number
of atoms that fits in a 32-bit integer.
U: Needed topology not in data file
The header of the data file indicated that bonds or angles or
dihedrals or impropers would be included, but they were not present.
*/

22
src/KIM/pair_kim.h
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@ -168,19 +168,15 @@ E: Invalid args for non-hybrid pair coefficients
"NULL" is only supported in pair_coeff calls when using pair hybrid
E: PairKIM only works with 3D problems
E: PairKIM only works with 3D problems.
The KIM API does not explicitly support anything other than 3D problems
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: Internal KIM error
Self-explanatory. Check the output and kim.log file for more details.
E: KIM neighbor iterator exceeded range
This should not happen. It likely indicates a bug
@ -211,7 +207,19 @@ W: KIM Model does not provide `particleVirial'; virial per atom will be zero
Self-explanatory.
E: test_descriptor_string already allocated
E: test_descriptor_string already allocated.
UNDOCUMENTED
U: PairKIM only works with 3D problems
The KIM API does not explicitly support anything other than 3D problems
U: Internal KIM error
Self-explanatory. Check the output and kim.log file for more details.
U: test_descriptor_string already allocated
This should not happen. It likely indicates a bug in the pair_kim
implementation.

6
src/KSPACE/ewald.h
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@ -131,7 +131,11 @@ E: KSpace accuracy must be > 0
The kspace accuracy designated in the input must be greater than zero.
E: Cannot (yet) use K-space slab correction with compute group/group
E: Cannot (yet) use K-space slab correction with compute group/group for triclinic systems
UNDOCUMENTED
U: Cannot (yet) use K-space slab correction with compute group/group
for triclinic systems
This option is not yet supported.

6
src/KSPACE/ewald_disp.h
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@ -157,12 +157,16 @@ E: Epsilon or sigma reference not set by pair style in ewald/n
The pair style is not providing the needed epsilon or sigma values.
E: Cannot (yet) use kspace slab correction with long-range dipoles and non-neutral systems or per-atom energy
UNDOCUMENTED
U: KSpace accuracy too large to estimate G vector
Reduce the accuracy request or specify gwald explicitly
via the kspace_modify command.
E: Cannot (yet) use kspace slab correction with long-range dipoles
U: Cannot (yet) use kspace slab correction with long-range dipoles
and non-neutral systems or per-atom energy
This feature is not yet supported.

8
src/KSPACE/fix_tune_kspace.h
View File

@ -93,9 +93,9 @@ 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 use fix tune/kspace without kspace
E: Cannot use fix tune/kspace without a kspace style
This fix (tune/kspace) can only be used when a kspace style has been specified.
UNDOCUMENTED
E: Cannot use fix tune/kspace without a pair style
@ -106,4 +106,8 @@ E: Bad real space Coulomb cutoff in fix tune/kspace
Fix tune/kspace tried to find the optimal real space Coulomb cutoff using
the Newton-Rhaphson method, but found a non-positive or NaN cutoff
U: Cannot use fix tune/kspace without kspace
This fix (tune/kspace) can only be used when a kspace style has been specified.
*/

16
src/KSPACE/msm.h
View File

@ -192,17 +192,15 @@ E: KSpace accuracy must be > 0
The kspace accuracy designated in the input must be greater than zero.
W: Number of MSM mesh points changed to be a multiple of 2
UNDOCUMENTED
W: Adjusting Coulombic cutoff for MSM, new cutoff = %g
The adjust/cutoff command is turned on and the Coulombic cutoff has been
adjusted to match the user-specified accuracy.
W: Number of MSM mesh points increased to be a multiple of 2
MSM requires that the number of grid points in each direction be a multiple
of two and the number of grid points in one or more directions have been
adjusted to meet this requirement.
E: Too many MSM grid levels
The max number of MSM grid levels is hardwired to 10.
@ -233,4 +231,10 @@ outside a processor's sub-domain or even the entire simulation box.
This indicates bad physics, e.g. due to highly overlapping atoms, too
large a timestep, etc.
U: Number of MSM mesh points increased to be a multiple of 2
MSM requires that the number of grid points in each direction be a multiple
of two and the number of grid points in one or more directions have been
adjusted to meet this requirement.
*/

8
src/KSPACE/pair_buck_long_coul_long.h
View File

@ -78,10 +78,6 @@ 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.
W: Geometric mixing assumed for 1/r^6 coefficients
Self-explanatory.
W: Using largest cutoff for buck/long/coul/long
Self-exlanatory.
@ -124,4 +120,8 @@ E: Pair cutoff < Respa interior cutoff
One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs.
U: Geometric mixing assumed for 1/r^6 coefficients
Self-explanatory.
*/

8
src/KSPACE/pair_lj_long_coul_long.h
View File

@ -78,10 +78,6 @@ 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.
W: Mixing forced for lj coefficients
UNDOCUMENTED
W: Using largest cutoff for lj/long/coul/long
UNDOCUMENTED
@ -115,6 +111,10 @@ E: Pair cutoff < Respa interior cutoff
One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs.
U: Mixing forced for lj coefficients
Self-explanatory.
U: Mixing forced for LJ coefficients
Self-explanatory.

10
src/KSPACE/pppm.h
View File

@ -325,13 +325,17 @@ outside a processor's sub-domain or even the entire simulation box.
This indicates bad physics, e.g. due to highly overlapping atoms, too
large a timestep, etc.
E: Cannot (yet) use K-space slab correction with compute group/group
for triclinic systems
E: Cannot (yet) use K-space slab correction with compute group/group for triclinic systems
This option is not yet supported.
UNDOCUMENTED
E: Cannot (yet) use kspace_modify diff ad with compute group/group
This option is not yet supported.
U: Cannot (yet) use K-space slab correction with compute group/group
for triclinic systems
This option is not yet supported.
*/

20
src/KSPACE/pppm_disp.h
View File

@ -402,10 +402,6 @@ E: KSpace style is incompatible with Pair style
Setting a kspace style requires that a pair style with a long-range
Coulombic or dispersion component be used.
E: Unsupported mixing rule in kspace_style pppm/disp for pair_style %s
UNDOCUMENTED
E: Unsupported order in kspace_style pppm/disp pair_style %s
UNDOCUMENTED
@ -470,6 +466,18 @@ E: PPPM grid stencil extends beyond nearest neighbor processor
This is not allowed if the kspace_modify overlap setting is no.
E: Matrix factorization to split dispersion coefficients failed
UNDOCUMENTED
W: Error in splitting of dispersion coeffs is estimated %g %.
UNDOCUMENTED
W: Simulations might be very slow because of large number of structure factors!
UNDOCUMENTED
E: epsilon or sigma reference not set by pair style in PPPMDisp
UNDOCUMENTED
@ -507,6 +515,10 @@ E: Out of range atoms - cannot compute PPPMDisp
UNDOCUMENTED
U: Unsupported mixing rule in kspace_style pppm/disp for pair_style %s
UNDOCUMENTED
U: Cannot (yet) use PPPMDisp with triclinic box
UNDOCUMENTED

56
src/KSPACE/pppm_old.h
View File

@ -169,59 +169,71 @@ class PPPMOld : public KSpace {
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: Cannot use PPPM with 2d simulation
UNDOCUMENTED
The kspace style pppm cannot be used in 2d simulations. You can use
2d PPPM in a 3d simulation; see the kspace_modify command.
E: Kspace style requires atom attribute q
UNDOCUMENTED
The atom style defined does not have these attributes.
E: Cannot use nonperiodic boundaries with PPPM
UNDOCUMENTED
For kspace style pppm, all 3 dimensions must have periodic boundaries
unless you use the kspace_modify command to define a 2d slab with a
non-periodic z dimension.
E: Incorrect boundaries with slab PPPM
UNDOCUMENTED
Must have periodic x,y dimensions and non-periodic z dimension to use
2d slab option with PPPM.
E: PPPM order cannot be < 2 or > than %d
UNDOCUMENTED
This is a limitation of the PPPM implementation in LAMMPS.
E: KSpace style is incompatible with Pair style
UNDOCUMENTED
Setting a kspace style requires that a pair style with a long-range
Coulombic or dispersion component be used.
E: Bond and angle potentials must be defined for TIP4P
UNDOCUMENTED
Cannot use TIP4P pair potential unless bond and angle potentials
are defined.
E: Bad TIP4P angle type for PPPM/TIP4P
UNDOCUMENTED
Specified angle type is not valid.
E: Bad TIP4P bond type for PPPM/TIP4P
UNDOCUMENTED
Specified bond type is not valid.
E: Cannot use kspace solver on system with no charge
UNDOCUMENTED
No atoms in system have a non-zero charge.
W: System is not charge neutral, net charge = %g
UNDOCUMENTED
The total charge on all atoms on the system is not 0.0, which
is not valid for the long-range Coulombic solvers.
W: Reducing PPPM order b/c stencil extends beyond neighbor processor
UNDOCUMENTED
This may lead to a larger grid than desired. See the kspace_modify overlap
command to prevent changing of the PPPM order.
E: PPPM grid is too large
UNDOCUMENTED
The global PPPM grid is larger than OFFSET in one or more dimensions.
OFFSET is currently set to 4096. You likely need to decrease the
requested accuracy.
E: PPPM order has been reduced to 0
@ -229,7 +241,7 @@ UNDOCUMENTED
E: KSpace accuracy must be > 0
UNDOCUMENTED
The kspace accuracy designated in the input must be greater than zero.
E: Cannot compute PPPM G
@ -237,7 +249,19 @@ UNDOCUMENTED
E: Out of range atoms - cannot compute PPPM
UNDOCUMENTED
One or more atoms are attempting to map their charge to a PPPM grid
point that is not owned by a processor. This is likely for one of two
reasons, both of them bad. First, it may mean that an atom near the
boundary of a processor's sub-domain has moved more than 1/2 the
"neighbor skin distance"_neighbor.html without neighbor lists being
rebuilt and atoms being migrated to new processors. This also means
you may be missing pairwise interactions that need to be computed.
The solution is to change the re-neighboring criteria via the
"neigh_modify"_neigh_modify command. The safest settings are "delay 0
every 1 check yes". Second, it may mean that an atom has moved far
outside a processor's sub-domain or even the entire simulation box.
This indicates bad physics, e.g. due to highly overlapping atoms, too
large a timestep, etc.
E: Cannot (yet) use K-space slab correction with compute group/group

8
src/MANYBODY/fix_qeq_comb.h
View File

@ -75,12 +75,16 @@ E: Fix qeq/comb requires atom attribute q
An atom style with charge must be used to perform charge equilibration.
E: Must use pair_style comb with fix qeq/comb
E: Must use pair_style comb or comb3 with fix qeq/comb
Self-explanatory.
UNDOCUMENTED
E: Fix qeq/comb group has no atoms
Self-explanatory.
U: Must use pair_style comb with fix qeq/comb
Self-explanatory.
*/

12
src/MANYBODY/pair_airebo.h
View File

@ -201,15 +201,21 @@ 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: Neighbor list overflow, boost neigh_modify one or page
E: Neighbor list overflow, boost neigh_modify one
There are too many neighbors of a single atom. Use the neigh_modify
command to increase the neighbor page size and the max number of
neighbors allowed for one atom.
command to increase the max number of neighbors allowed for one atom.
You may also want to boost the page size.
E: Cannot open AIREBO potential file %s
The specified AIREBO potential file cannot be opened. Check that the
path and name are correct.
U: Neighbor list overflow, boost neigh_modify one or page
There are too many neighbors of a single atom. Use the neigh_modify
command to increase the neighbor page size and the max number of
neighbors allowed for one atom.
*/

6
src/MANYBODY/pair_comb.h
View File

@ -245,4 +245,10 @@ W: 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
There are too many neighbors of a single atom. Use the neigh_modify
command to increase the max number of neighbors allowed for one atom.
You may also want to boost the page size.
*/

72
src/MANYBODY/pair_comb3.h
View File

@ -280,37 +280,38 @@ 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 COMB3 requires atom IDs
This is a requirement to use the AIREBO potential.
UNDOCUMENTED
E: Pair style COMB requires newton pair on
E: Pair style COMB3 requires newton pair on
See the newton command. This is a restriction to use the COMB
potential.
UNDOCUMENTED
E: Pair style COMB requires atom attribute q
E: Pair style COMB3 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 COMB3 C library file \n
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: Cannot open COMB3 potential file %s
Incorrect number of words per line in the potential file.
UNDOCUMENTED
E: Illegal COMB parameter
E: Incorrect format in COMB3 potential file
One or more of the coefficients defined in the potential file is
invalid.
UNDOCUMENTED
E: Illegal COMB3 parameter
UNDOCUMENTED
E: Potential file has duplicate entry
@ -322,11 +323,48 @@ 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
E: 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.
You may also want to boost the page size.
E: Error in vdw spline: inner radius > outter radius
UNDOCUMENTED
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.

86
src/MANYBODY/pair_lcbop.h
View File

@ -169,39 +169,91 @@ 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: Incorrect args for pair coefficients
E: Reuse of dump ID
Self-explanatory. Check the input script or data file.
A dump ID cannot be used twice.
E: Pair style LCBOP requires atom IDs
E: Could not find dump group ID
This is a requirement to use the LCBOP potential.
A group ID used in the dump command does not exist.
E: Pair style LCBOP requires newton pair on
E: Invalid dump frequency
See the newton command. This is a restriction to use the LCBOP
potential.
Dump frequency must be 1 or greater.
E: All pair coeffs are not set
E: Invalid dump style
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
The choice of dump style is unknown.
E: Neighbor list overflow, boost neigh_modify one or page
E: Cound not find dump_modify ID
There are too many neighbors of a single atom. Use the neigh_modify
command to increase the neighbor page size and the max number of
neighbors allowed for one atom.
Self-explanatory.
E: Cannot open LCBOP potential file %s
E: Could not find undump ID
The specified LCBOP potential file cannot be opened. Check that the
path and name are correct.
A dump ID used in the undump command does not exist.
E: 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
If a thermo_style command is used after a thermo_modify command, the
settings changed by the thermo_modify command will be reset to their
default values. This is because the thermo_modify commmand acts on
the currently defined thermo style, and a thermo_style command creates
a new style.
E: Both restart files must have '%' or neither
UNDOCUMENTED
E: Both restart files must use MPI-IO or neither
UNDOCUMENTED
*/

70
src/MANYBODY/pair_nb3b_harmonic.h
View File

@ -62,3 +62,73 @@ class PairNb3bHarmonic : public Pair {
#endif
#endif
/* ERROR/WARNING messages:
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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair style COMB requires atom IDs
This is a requirement to use the AIREBO potential.
E: Pair style COMB 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.
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
The specified COMB potential file cannot be opened. Check that the
path and name are correct.
E: Incorrect format in COMB potential file
Incorrect number of words per line in the potential file.
E: Illegal COMB parameter
One or more of the coefficients defined in the potential file is
invalid.
E: Potential file has duplicate entry
The potential file for a SW or Tersoff potential has more than
one entry for the same 3 ordered elements.
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
Something is possibly wrong with your model.
W: 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
There are too many neighbors of a single atom. Use the neigh_modify
command to increase the max number of neighbors allowed for one atom.
You may also want to boost the page size.
*/

17
src/MANYBODY/pair_tersoff_mod.h
View File

@ -76,4 +76,19 @@ class PairTersoffMOD : public PairTersoff {
}
#endif
#endif
#endif
/* ERROR/WARNING messages:
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: Region union region ID does not exist
One or more of the region IDs specified by the region union command
does not exist.
*/

4
src/MC/fix_bond_swap.h
View File

@ -70,6 +70,10 @@ 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 use fix bond/swap with non-molecular systems
UNDOCUMENTED
E: Must use atom style with molecule IDs with fix bond/swap
Self-explanatory.

4
src/MC/fix_gcmc.h
View File

@ -120,6 +120,10 @@ 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: Fix gcmc does not (yet) work with atom_style template
UNDOCUMENTED
E: Fix gcmc region does not support a bounding box
Not all regions represent bounded volumes. You cannot use

68
src/MISC/fix_deposit.h
View File

@ -75,6 +75,10 @@ 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: Invalid atom type in fix deposit command
UNDOCUMENTED
E: Must specify a region in fix deposit
The region keyword must be specified with this fix.
@ -92,16 +96,80 @@ E: Deposition region extends outside simulation box
Self-explanatory.
E: Cannot use fix_deposit unless atoms have IDs
UNDOCUMENTED
E: Fix deposit molecule must have coordinates
UNDOCUMENTED
E: Fix deposit molecule must have atom types
UNDOCUMENTED
E: Invalid atom type in fix deposit mol command
UNDOCUMENTED
E: Fix deposit molecule template ID must be same as atom style template ID
UNDOCUMENTED
E: Cannot use fix deposit rigid and not molecule
UNDOCUMENTED
E: Cannot use fix deposit shake and not molecule
UNDOCUMENTED
E: Cannot use fix deposit rigid and shake
UNDOCUMENTED
E: Region ID for fix deposit does not exist
Self-explanatory.
E: Fix pour rigid fix does not exist
UNDOCUMENTED
E: Fix deposit and fix rigid/small not using same molecule template ID
UNDOCUMENTED
E: Fix deposit shake fix does not exist
UNDOCUMENTED
E: Fix deposit and fix shake not using same molecule template ID
UNDOCUMENTED
W: 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.
E: Too many total atoms
See the setting for bigint in the src/lmptype.h file.
E: New atom IDs exceed maximum allowed ID
UNDOCUMENTED
E: Molecule template ID for fix deposit does not exist
UNDOCUMENTED
W: Molecule template for fix deposit has multiple molecules
UNDOCUMENTED
U: Use of fix deposit with undefined lattice
Must use lattice command with compute fix deposit command if units

41
src/MISC/fix_efield.h
View File

@ -64,43 +64,10 @@ class FixEfield : public Fix {
/* ERROR/WARNING messages:
E: Illegal ... command
E: Neighbor list overflow, boost neigh_modify one
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 ID for fix addforce does not exist
Self-explanatory.
E: Fix efield requires atom attribute q or mu
Self-explanatory.
E: Variable name for fix efield does not exist
Self-explanatory.
E: Variable for fix efield is invalid style
Only equal-style or atom-style variables can be used.
E: Fix efield with dipoles cannot use atom-style variables
This feature is not yet supported.
W: The minimizer does not re-orient dipoles when using fix efield
Self-explanatory.
E: Cannot use variable energy with constant efield in fix efield
Self-explanatory.
E: Must use variable energy with fix efield
One or more variables are defined for fix efield, which require
variable energy when using the minimizer.
There are too many neighbors of a single atom. Use the neigh_modify
command to increase the max number of neighbors allowed for one atom.
You may also want to boost the page size.
*/

36
src/MISC/fix_gld.h
View File

@ -78,4 +78,40 @@ 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: Fix gld series type must be pprony...for now
UNDOCUMENTED
E: Fix gld random seed must be > 0
UNDOCUMENTED
E: Fix gld prony terms must be > 0
UNDOCUMENTED
E: Fix gld start temperature must be >= 0
UNDOCUMENTED
E: Fix gld stop temperature must be >= 0
UNDOCUMENTED
E: Fix gld not enough prony series coefficients
UNDOCUMENTED
E: Fix gld c coefficients must be >= 0
UNDOCUMENTED
E: Fix gld tau coefficients must be > 0
UNDOCUMENTED
E: Cannot zero gld force of 0 atoms
UNDOCUMENTED
*/

3
src/MISC/fix_ttm.h
View File

@ -86,7 +86,8 @@ command-line option when running LAMMPS to see the offending line.
E: Cannot open file %s
The specified file cannot be opened. Check that the path and name are
correct.
correct. If the file is a compressed file, also check that the gzip
executable can be found and run.
E: Cannot open fix ttm file %s

71
src/MISC/pair_nm_cut.h
View File

@ -55,3 +55,74 @@ class PairNMCut : public Pair {
#endif
#endif
/* 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
A region ID used in the create_atoms command does not exist.
E: Invalid basis setting in create_atoms command
UNDOCUMENTED
E: Molecule template ID for create_atoms does not exist
UNDOCUMENTED
W: Molecule template for create_atoms has multiple molecules
UNDOCUMENTED
E: 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
UNDOCUMENTED
E: Create_atoms molecule must have atom types
UNDOCUMENTED
E: Invalid atom type in create_atoms mol command
UNDOCUMENTED
E: Create_atoms molecule has atom IDs, but system does not
UNDOCUMENTED
E: Cannot create atoms with undefined lattice
Must use the lattice command before using the create_atoms
command.
E: 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
Self-explanatory.
*/

5
src/MISC/pair_nm_cut_coul_cut.h
View File

@ -75,4 +75,9 @@ E: Pair style nm/cut/coul/cut requires atom attribute q
The atom style defined does not have this attribute.
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.
*/

5
src/MISC/pair_nm_cut_coul_long.h
View File

@ -81,4 +81,9 @@ E: Pair style requires a KSpace style
No kspace style is defined.
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.
*/

3
src/MOLECULE/angle_table.h
View File

@ -102,7 +102,8 @@ Self-explanatory.
E: Cannot open file %s
The specified file cannot be opened. Check that the path and name are
correct.
correct. If the file is a compressed file, also check that the gzip
executable can be found and run.
E: Did not find keyword in table file

8
src/MOLECULE/atom_vec_angle.h
View File

@ -85,12 +85,12 @@ E: Per-processor system is too big
The number of owned atoms plus ghost atoms on a single
processor must fit in 32-bit integer.
E: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
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.
*/

8
src/MOLECULE/atom_vec_bond.h
View File

@ -81,12 +81,12 @@ E: Per-processor system is too big
The number of owned atoms plus ghost atoms on a single
processor must fit in 32-bit integer.
E: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
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.
*/

8
src/MOLECULE/atom_vec_full.h
View File

@ -92,12 +92,12 @@ E: Per-processor system is too big
The number of owned atoms plus ghost atoms on a single
processor must fit in 32-bit integer.
E: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
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.
*/

8
src/MOLECULE/atom_vec_molecular.h
View File

@ -90,12 +90,12 @@ E: Per-processor system is too big
The number of owned atoms plus ghost atoms on a single
processor must fit in 32-bit integer.
E: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
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.
*/

20
src/MOLECULE/atom_vec_template.h
View File

@ -74,6 +74,18 @@ class AtomVecTemplate : public AtomVec {
/* ERROR/WARNING messages:
E: Invalid atom_style template command
UNDOCUMENTED
E: Molecule template ID for atom_style template does not exist
UNDOCUMENTED
E: Atom style template molecule must have atom types
UNDOCUMENTED
E: Per-processor system is too big
The number of owned atoms plus ghost atoms on a single
@ -83,6 +95,14 @@ E: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
E: Invalid template index in Atoms section of data file
UNDOCUMENTED
E: Invalid template atom in Atoms section of data file
UNDOCUMENTED
E: Invalid atom type in Atoms section of data file
Atom types must range from 1 to specified # of types.

10
src/MOLECULE/bond_fene.h
View File

@ -52,10 +52,9 @@ class BondFENE : public Bond {
/* ERROR/WARNING messages:
W: FENE bond too long: %ld %d %d %g
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.
UNDOCUMENTED
E: Bad FENE bond
@ -75,4 +74,9 @@ 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

@ -52,10 +52,9 @@ class BondFENEExpand : public Bond {
/* ERROR/WARNING messages:
W: FENE bond too long: %ld %d %d %g
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.
UNDOCUMENTED
E: Bad FENE bond
@ -75,4 +74,9 @@ 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.
*/

4
src/MOLECULE/bond_quartic.h
View File

@ -66,6 +66,10 @@ E: 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.
E: Bond style quartic cannot be used with atom style template
UNDOCUMENTED
E: Bond style quartic requires special_bonds = 1,1,1
This is a restriction of the current bond quartic implementation.

3
src/MOLECULE/bond_table.h
View File

@ -103,7 +103,8 @@ The values in the tabulated file must be monotonically increasing.
E: Cannot open file %s
The specified file cannot be opened. Check that the path and name are
correct.
correct. If the file is a compressed file, also check that the gzip
executable can be found and run.
E: Did not find keyword in table file

10
src/MOLECULE/dihedral_charmm.h
View File

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

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

@ -47,13 +47,17 @@ class DihedralHelix : public Dihedral {
/* ERROR/WARNING messages:
W: Dihedral problem: %d %ld %d %d %d %d
W: Dihedral problem: %d %ld
Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.
UNDOCUMENTED
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

@ -47,13 +47,17 @@ class DihedralMultiHarmonic : public Dihedral {
/* ERROR/WARNING messages:
W: Dihedral problem: %d %ld %d %d %d %d
W: Dihedral problem: %d %ld
Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.
UNDOCUMENTED
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

@ -48,13 +48,17 @@ class DihedralOPLS : public Dihedral {
/* ERROR/WARNING messages:
W: Dihedral problem: %d %ld %d %d %d %d
W: Dihedral problem: %d %ld
Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.
UNDOCUMENTED
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/improper_cvff.h
View File

@ -49,13 +49,17 @@ class ImproperCvff : public Improper {
/* ERROR/WARNING messages:
W: Improper problem: %d %ld %d %d %d %d
W: Improper problem: %d %ld
Conformation of the 4 listed improper atoms is extreme; you may want
to check your simulation geometry.
UNDOCUMENTED
E: Incorrect args for improper coefficients
Self-explanatory. Check the input script or data file.
U: Improper problem: %d %ld %d %d %d %d
Conformation of the 4 listed improper atoms is extreme; you may want
to check your simulation geometry.
*/

10
src/MOLECULE/improper_harmonic.h
View File

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

10
src/MOLECULE/improper_umbrella.h
View File

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

18
src/MOLECULE/pair_lj_cut_tip4p_cut.h
View File

@ -71,19 +71,23 @@ class PairLJCutTIP4PCut : public Pair {
E: TIP4P hydrogen is missing
UNDOCUMENTED
The TIP4P pairwise computation failed to find the correct H atom
within a water molecule.
E: TIP4P hydrogen has incorrect atom type
UNDOCUMENTED
The TIP4P pairwise computation found an H atom whose type does not
agree with the specified H type.
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: Incorrect args for pair coefficients
UNDOCUMENTED
Self-explanatory. Check the input script or data file.
E: Pair style lj/cut/tip4p/cut requires atom IDs
@ -99,11 +103,13 @@ UNDOCUMENTED
E: Must use a bond style with TIP4P potential
UNDOCUMENTED
TIP4P potentials assume bond lengths in water are constrained
by a fix shake command.
E: Must use an angle style with TIP4P potential
UNDOCUMENTED
TIP4P potentials assume angles in water are constrained by a fix shake
command.
E: Water H epsilon must be 0.0 for pair style lj/cut/tip4p/cut

18
src/MOLECULE/pair_tip4p_cut.h
View File

@ -66,19 +66,23 @@ class PairTIP4PCut : public Pair {
E: TIP4P hydrogen is missing
UNDOCUMENTED
The TIP4P pairwise computation failed to find the correct H atom
within a water molecule.
E: TIP4P hydrogen has incorrect atom type
UNDOCUMENTED
The TIP4P pairwise computation found an H atom whose type does not
agree with the specified H type.
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: Incorrect args for pair coefficients
UNDOCUMENTED
Self-explanatory. Check the input script or data file.
E: Pair style tip4p/cut requires atom IDs
@ -94,10 +98,12 @@ UNDOCUMENTED
E: Must use a bond style with TIP4P potential
UNDOCUMENTED
TIP4P potentials assume bond lengths in water are constrained
by a fix shake command.
E: Must use an angle style with TIP4P potential
UNDOCUMENTED
TIP4P potentials assume angles in water are constrained by a fix shake
command.
*/

13
src/MPIIO/dump_atom_mpiio.h
View File

@ -73,3 +73,16 @@ class DumpAtomMPIIO : public DumpAtom {
#endif
#endif
/* ERROR/WARNING messages:
E: Cannot open dump file %s
UNDOCUMENTED
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.
*/

21
src/MPIIO/dump_custom_mpiio.h
View File

@ -67,3 +67,24 @@ class DumpCustomMPIIO : public DumpCustom {
#endif
#endif
/* ERROR/WARNING messages:
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: Region ID for fix aveforce does not exist
Self-explanatory.
E: Variable name for fix aveforce does not exist
Self-explanatory.
E: Variable for fix aveforce is invalid style
Only equal-style variables can be used.
*/

165
src/MPIIO/dump_xyz_mpiio.h
View File

@ -61,3 +61,168 @@ class DumpXYZMPIIO : public DumpXYZ {
#endif
#endif
/* ERROR/WARNING messages:
E: 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
Self-explantory.
E: 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
The compute ID needed by dump custom to compute a per-atom quantity
does not exist.
E: Could not find dump custom fix ID
Self-explanatory.
E: 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
Self-explanatory.
E: Region ID for dump custom does not exist
Self-explanatory.
E: 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
The chosen atom style does not define the per-atom quantity being
dumped.
E: 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
Self-explanatory.
E: Dump custom compute does not calculate per-atom vector
Self-explanatory.
E: \n
UNDOCUMENTED
E: Dump custom compute vector is accessed out-of-range
Self-explanatory.
E: Dump custom fix does not compute per-atom info
Self-explanatory.
E: Dump custom fix does not compute per-atom vector
Self-explanatory.
E: Dump custom fix does not compute per-atom array
Self-explanatory.
E: Dump custom fix vector is accessed out-of-range
Self-explanatory.
E: Dump custom variable is not atom-style variable
Only atom-style variables generate per-atom quantities, needed for
dump output.
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 region ID does not exist
Self-explanatory.
E: 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
Self-explantory.
E: Could not find dump modify compute ID
Self-explanatory.
E: Dump modify compute ID does not compute per-atom info
Self-explanatory.
E: Dump modify compute ID does not compute per-atom vector
Self-explanatory.
E: Dump modify compute ID does not compute per-atom array
Self-explanatory.
E: Dump modify compute ID vector is not large enough
Self-explanatory.
E: Could not find dump modify fix ID
Self-explanatory.
E: Dump modify fix ID does not compute per-atom info
Self-explanatory.
E: Dump modify fix ID does not compute per-atom vector
Self-explanatory.
E: Dump modify fix ID does not compute per-atom array
Self-explanatory.
E: Dump modify fix ID vector is not large enough
Self-explanatory.
E: Could not find dump modify variable name
Self-explanatory.
E: Dump modify variable is not atom-style variable
Self-explanatory.
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.
*/

28
src/MPIIO/restart_mpiio.h
View File

@ -38,3 +38,31 @@ class RestartMPIIO : protected Pointers {
}
#endif
/* ERROR/WARNING messages:
E: Cannot open restart file for reading - mpi error: %s\n
UNDOCUMENTED
E: Cannot open restart file for writing - mpi error: %s\n
UNDOCUMENTED
E: Cannot set restart file size - mpi error: %s\n
UNDOCUMENTED
E: Cannot write to restart file - mpi error: %s\n
UNDOCUMENTED
E: Cannot read from restart file - mpi error: %s\n
UNDOCUMENTED
E: Cannot close restart file - mpi error: %s\n
UNDOCUMENTED
*/

8
src/PERI/atom_vec_peri.h
View File

@ -78,10 +78,6 @@ E: Per-processor system is too big
The number of owned atoms plus ghost atoms on a single
processor must fit in 32-bit integer.
E: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
E: Invalid atom type in Atoms section of data file
Atom types must range from 1 to specified # of types.
@ -90,4 +86,8 @@ E: Invalid mass value
Self-explanatory.
U: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
*/

8
src/PERI/pair_peri_pmb.h
View File

@ -83,10 +83,6 @@ E: Pair peri requires an atom map, see atom_modify
Even for atomic systems, an atom map is required to find Peridynamic
bonds. Use the atom_modify command to define one.
E: Pair peri requires a lattice be defined
Use the lattice command for this purpose.
E: Pair peri lattice is not identical in x, y, and z
The lattice defined by the lattice command must be cubic.
@ -95,4 +91,8 @@ E: Fix peri neigh does not exist
Somehow a fix that the pair style defines has been deleted.
U: Pair peri requires a lattice be defined
Use the lattice command for this purpose.
*/

4
src/POEMS/fix_poems.h
View File

@ -130,6 +130,10 @@ E: Must use a molecular atom style with fix poems molecule
Self-explanatory.
E: Too many molecules for fix poems
UNDOCUMENTED
E: No rigid bodies defined
The fix specification did not end up defining any rigid bodies.

23
src/REPLICA/neb.h
View File

@ -108,18 +108,31 @@ E: Too many timesteps
The cummulative timesteps must fit in a 64-bit integer.
E: Incorrect format in NEB coordinate file
E: Unexpected end of neb file
Self-explanatory.
UNDOCUMENTED
E: Incorrect atom format in neb file
UNDOCUMENTED
E: Invalid atom IDs in neb file
UNDOCUMENTED
E: Cannot open gzipped file
LAMMPS is attempting to open a gzipped version of the specified file
but was unsuccessful. Check that the path and name are correct.
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
The specified file cannot be opened. Check that the path and name are
correct.
correct. If the file is a compressed file, also check that the gzip
executable can be found and run.
U: Incorrect format in NEB coordinate file
Self-explanatory.
*/

2
src/REPLICA/prd.h
View File

@ -121,7 +121,7 @@ after the PRD simulation.
E: Too many timesteps
The cumulative timesteps must fit in a 64-bit integer.
The cummulative timesteps must fit in a 64-bit integer.
E: Cannot use PRD with a changing box

4
src/REPLICA/verlet_split.h
View File

@ -75,4 +75,8 @@ W: No Kspace calculation with verlet/split
The 2nd partition performs a kspace calculation so the kspace_style
command must be used.
E: Verlet/split does not yet support TIP4P
UNDOCUMENTED
*/

10
src/RIGID/compute_erotate_rigid.h
View File

@ -49,7 +49,15 @@ 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: Compute erotate/sphere requires atom style sphere
E: Fix ID for compute erotate/rigid does not exist
UNDOCUMENTED
E: Compute ke/rigid with non-rigid fix-ID
UNDOCUMENTED
U: Compute erotate/sphere requires atom style sphere
Self-explanatory.

8
src/RIGID/compute_ke_rigid.h
View File

@ -49,4 +49,12 @@ 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: Fix ID for compute ke/rigid does not exist
UNDOCUMENTED
E: Compute ke/rigid with non-rigid fix-ID
UNDOCUMENTED
*/

12
src/RIGID/fix_rigid.h
View File

@ -158,6 +158,10 @@ E: Fix rigid molecule requires atom attribute molecule
Self-explanatory.
E: Too many molecules for fix rigid
UNDOCUMENTED
E: Could not find fix rigid group ID
A group ID used in the fix rigid command does not exist.
@ -235,6 +239,10 @@ E: Unexpected end of fix rigid file
A read operation from the file failed.
E: Fix rigid file has no lines
UNDOCUMENTED
E: Incorrect rigid body format in fix rigid file
The number of fields per line is not what expected.
@ -244,4 +252,8 @@ E: Invalid rigid body ID in fix rigid file
The ID does not match the number or an existing ID of rigid bodies
that are defined by the fix rigid command.
E: Cannot open fix rigid restart file %s
UNDOCUMENTED
*/

62
src/RIGID/fix_rigid_small.h
View File

@ -197,17 +197,33 @@ 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: Fix rigid/small langevin period must be > 0.0
Self-explanatory.
E: Fix rigid/small requires atom attribute molecule
Self-explanatory.
E: No rigid bodies defined
E: Fix rigid/small requires an atom map, see atom_modify
The fix specification did not end up defining any rigid bodies.
UNDOCUMENTED
E: Fix rigid/small langevin period must be > 0.0
Self-explanatory.
E: Molecule template ID for fix rigid/small does not exist
UNDOCUMENTED
W: Molecule template for fix rigid/small has multiple molecules
UNDOCUMENTED
E: Fix rigid/small molecule must have coordinates
UNDOCUMENTED
E: Fix rigid/small molecule must have atom types
UNDOCUMENTED
W: More than one fix rigid
@ -243,7 +259,39 @@ E: Fix rigid: Bad principal moments
The principal moments of inertia computed for a rigid body
are not within the required tolerances.
E: Rigid body atoms %d %d missing on proc %d at step %ld
E: Cannot open fix rigid/small infile %s
UNDOCUMENTED
E: Unexpected end of fix rigid/small file
UNDOCUMENTED
E: Fix rigid file has no lines
UNDOCUMENTED
E: Incorrect rigid body format in fix rigid/small file
UNDOCUMENTED
E: Invalid rigid body ID in fix rigid/small file
UNDOCUMENTED
E: Cannot open fix rigid restart file %s
UNDOCUMENTED
E: Rigid body atoms missing on proc %d at step %ld
UNDOCUMENTED
U: No rigid bodies defined
The fix specification did not end up defining any rigid bodies.
U: Rigid body atoms %d %d missing on proc %d at step %ld
This means that an atom cannot find the atom that owns the rigid body
it is part of, or vice versa. The solution is to use the communicate

48
src/RIGID/fix_shake.h
View File

@ -165,6 +165,18 @@ E: Too many masses for fix shake
The fix shake command cannot list more masses than there are atom
types.
E: Molecule template ID for fix shake does not exist
UNDOCUMENTED
W: Molecule template for fix shake has multiple molecules
UNDOCUMENTED
E: Fix shake molecule template must have shake info
UNDOCUMENTED
E: More than one fix shake
Only one fix shake can be defined.
@ -193,23 +205,17 @@ 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 %d %d missing on proc %d at step %ld
E: Shake atoms missing on proc %d at step %ld
The 2 atoms in a single shake cluster specified by the fix shake
command are not all accessible to a processor. This probably means
an atom has moved too far.
UNDOCUMENTED
E: Shake atoms %d %d %d missing on proc %d at step %ld
E: Shake atoms missing on proc %d at step %ld
The 3 atoms in a single shake cluster specified by the fix shake
command are not all accessible to a processor. This probably means
an atom has moved too far.
UNDOCUMENTED
E: Shake atoms %d %d %d %d missing on proc %d at step %ld
E: Shake atoms missing on proc %d at step %ld
The 4 atoms in a single shake cluster specified by the fix shake
command are not all accessible to a processor. This probably means
an atom has moved too far.
UNDOCUMENTED
E: Did not find fix shake partner info
@ -239,4 +245,22 @@ 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 %d %d missing on proc %d at step %ld
The 2 atoms in a single shake cluster specified by the fix shake
command are not all accessible to a processor. This probably means
an atom has moved too far.
U: Shake atoms %d %d %d missing on proc %d at step %ld
The 3 atoms in a single shake cluster specified by the fix shake
command are not all accessible to a processor. This probably means
an atom has moved too far.
U: Shake atoms %d %d %d %d missing on proc %d at step %ld
The 4 atoms in a single shake cluster specified by the fix shake
command are not all accessible to a processor. This probably means
an atom has moved too far.
*/

4
src/SHOCK/fix_append_atoms.h
View File

@ -100,6 +100,10 @@ E: Fix ID for fix ave/spatial does not exist
Self-explanatory.
E: Too many total atoms
See the setting for bigint in the src/lmptype.h file.
U: Use of fix append/atoms with undefined lattice
A lattice must be defined before using this fix.

22
src/SRD/fix_srd.h
View File

@ -335,17 +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 %d started inside big particle %d on step %ld bounce %d
E: SRD particle started inside big particle on step %ld bounce %d
See the inside keyword if you want this message to be an error vs
warning.
UNDOCUMENTED
W: SRD particle %d started inside big particle %d on step %ld bounce %d
W: SRD particle started inside big particle on step %ld bounce %d
See the inside keyword if you want this message to be an error vs
warning.
UNDOCUMENTED
W: SRD particle %d started inside big particle %d on step %ld bounce %d
W: SRD particle started inside big particle on step %ld bounce %d
UNDOCUMENTED
@ -421,4 +419,14 @@ W: Fix srd particles may move > big particle diameter
This may cause accuracy problems.
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
warning.
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
warning.
*/

40
src/VORONOI/compute_voronoi_atom.h
View File

@ -56,18 +56,50 @@ 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: Compute voronoi/atom not allowed for triclinic boxes
This is a current restriction of this command.
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
UNDOCUMENTED
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.
*/

89
src/XTC/xdr_compat.h
View File

@ -223,3 +223,92 @@ extern void xdr_free (xdrproc_t __proc, char *__objp);
#endif /* XDR_COMPAT_H */
/* ERROR/WARNING messages:
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: 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
These 2 options are contradictory.
E: 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
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
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: Pair style requres a KSpace style
UNDOCUMENTED
E: 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
Atom types must range from 1 to Ntypes inclusive.
E: Invalid style in pair_write command
Self-explanatory. Check the input script.
E: 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
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
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
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
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
Table size specified via pair_modify command does not work with your
machine's floating point representation.
E: Too few bits for lookup table
Table size specified via pair_modify command does not work with your
machine's floating point representation.
*/

62
src/atom.h
View File

@ -281,6 +281,10 @@ class Atom : protected Pointers {
/* ERROR/WARNING messages:
E: Atom IDs must be used for molecular systems
UNDOCUMENTED
E: Invalid atom style
The choice of atom style is unknown.
@ -295,6 +299,10 @@ 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: Atom_modify id command after simulation box is defined
UNDOCUMENTED
E: Atom_modify map command after simulation box is defined
The atom_modify map command cannot be used after a read_data,
@ -304,6 +312,26 @@ E: Atom_modify sort and first options cannot be used together
Self-explanatory.
E: Atom ID is negative
UNDOCUMENTED
E: Atom ID is too big
UNDOCUMENTED
E: Atom ID is zero
UNDOCUMENTED
E: Not all atom IDs are 0
UNDOCUMENTED
E: New atom IDs exceed maximum allowed ID
UNDOCUMENTED
E: Incorrect atom format in data file
Number of values per atom line in the data file is not consistent with
@ -319,21 +347,6 @@ E: Invalid atom ID in Velocities section of data file
Atom IDs must be positive integers and within range of defined
atoms.
E: Incorrect bonus data format in data file
See the read_data doc page for a description of how various kinds of
bonus data must be formatted for certain atom styles.
E: Invalid atom ID in Bonus section of data file
Atom IDs must be positive integers and within range of defined
atoms.
E: Invalid atom ID in Bodies section of data file
Atom IDs must be positive integers and within range of defined
atoms.
E: Invalid atom ID in Bonds section of data file
Atom IDs must be positive integers and within range of defined
@ -374,6 +387,21 @@ E: Invalid improper type in Impropers section of data file
Improper type must be positive integer and within range of specified
improper types.
E: Incorrect bonus data format in data file
See the read_data doc page for a description of how various kinds of
bonus data must be formatted for certain atom styles.
E: Invalid atom ID in Bonus section of data file
Atom IDs must be positive integers and within range of defined
atoms.
E: Invalid atom ID in Bodies section of data file
Atom IDs must be positive integers and within range of defined
atoms.
E: Cannot set mass for this atom style
This atom style does not support mass settings for each atom type.
@ -399,6 +427,10 @@ be set in the data file or by the mass command before running a
simulation. They must also be set before using the velocity
command.
E: Reuse of molecule template ID
UNDOCUMENTED
E: Atom sort did not operate correctly
This is an internal LAMMPS error. Please report it to the

8
src/atom_vec_atomic.h
View File

@ -71,12 +71,12 @@ E: Per-processor system is too big
The number of owned atoms plus ghost atoms on a single
processor must fit in 32-bit integer.
E: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
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.
*/

8
src/atom_vec_body.h
View File

@ -131,10 +131,6 @@ E: Per-processor system is too big
The number of owned atoms plus ghost atoms on a single
processor must fit in 32-bit integer.
E: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
E: Invalid atom type in Atoms section of data file
Atom types must range from 1 to specified # of types.
@ -147,4 +143,8 @@ E: Assigning body parameters to non-body atom
Self-explanatory.
U: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
*/

8
src/atom_vec_charge.h
View File

@ -77,12 +77,12 @@ E: Per-processor system is too big
The number of owned atoms plus ghost atoms on a single
processor must fit in 32-bit integer.
E: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
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.
*/

8
src/atom_vec_ellipsoid.h
View File

@ -110,10 +110,6 @@ E: Per-processor system is too big
The number of owned atoms plus ghost atoms on a single
processor must fit in 32-bit integer.
E: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
E: Invalid atom type in Atoms section of data file
Atom types must range from 1 to specified # of types.
@ -130,4 +126,8 @@ E: Invalid shape in Ellipsoids section of data file
Self-explanatory.
U: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
*/

12
src/atom_vec_hybrid.h
View File

@ -93,17 +93,21 @@ E: Atom style hybrid cannot use same atom style twice
Self-explanatory.
E: Cannot mix molecular and molecule template atom styles
UNDOCUMENTED
E: Per-processor system is too big
The number of owned atoms plus ghost atoms on a single
processor must fit in 32-bit integer.
E: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
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.
*/

8
src/atom_vec_line.h
View File

@ -116,10 +116,6 @@ E: Per-processor system is too big
The number of owned atoms plus ghost atoms on a single
processor must fit in 32-bit integer.
E: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
E: Invalid atom type in Atoms section of data file
Atom types must range from 1 to specified # of types.
@ -137,4 +133,8 @@ E: Inconsistent line segment in data file
The end points of the line segment are not equal distances from the
center point which is the atom coordinate.
U: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
*/

8
src/atom_vec_sphere.h
View File

@ -90,10 +90,6 @@ E: Per-processor system is too big
The number of owned atoms plus ghost atoms on a single
processor must fit in 32-bit integer.
E: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
E: Invalid atom type in Atoms section of data file
Atom types must range from 1 to specified # of types.
@ -106,4 +102,8 @@ E: Invalid density in Atoms section of data file
Density value cannot be <= 0.0.
U: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
*/

8
src/atom_vec_tri.h
View File

@ -117,10 +117,6 @@ E: Per-processor system is too big
The number of owned atoms plus ghost atoms on a single
processor must fit in 32-bit integer.
E: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
E: Invalid atom type in Atoms section of data file
Atom types must range from 1 to specified # of types.
@ -147,4 +143,8 @@ E: Insufficient Jacobi rotations for triangle
The calculation of the intertia tensor of the triangle failed. This
should not happen if it is a reasonably shaped triangle.
U: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
*/

3
src/citeme.h
View File

@ -38,5 +38,8 @@ class CiteMe : protected Pointers {
/* ERROR/WARNING messages:
E: Could not open log.cite file
UNDOCUMENTED
*/

4
src/compute.h
View File

@ -168,6 +168,10 @@ The group used in a compute command that operates on moleclues
includes atoms with no molecule ID. This is probably not what you
want.
E: Too many molecules for compute
UNDOCUMENTED
W: One or more compute molecules has atoms not in group
The group used in a compute command that operates on moleclues does

8
src/compute_property_atom.h
View File

@ -142,6 +142,14 @@ E: Compute property/atom for atom property that isn't allocated
Self-explanatory.
E: Compute property/atom floating point vector does not exist
UNDOCUMENTED
E: Compute property/atom integer vector does not exist
UNDOCUMENTED
E: Invalid keyword in compute property/atom command
Self-explanatory.

4
src/compute_property_local.h
View File

@ -105,6 +105,10 @@ E: Invalid keyword in compute property/local command
Self-explanatory.
E: Compute property/local does not (yet) work with atom_style template
UNDOCUMENTED
E: Compute property/local for property that isn't allocated
Self-explanatory.

6
src/compute_vacf.h
View File

@ -50,7 +50,11 @@ 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 msd fix ID
E: Could not find compute vacf fix ID
UNDOCUMENTED
U: Could not find compute msd fix ID
Self-explanatory.

34
src/create_atoms.h
View File

@ -71,11 +71,6 @@ 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: 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 region ID does not exist
A region ID used in the create_atoms command does not exist.
@ -84,6 +79,35 @@ E: Invalid basis setting in create_atoms command
UNDOCUMENTED
E: Molecule template ID for create_atoms does not exist
UNDOCUMENTED
W: Molecule template for create_atoms has multiple molecules
UNDOCUMENTED
E: 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
UNDOCUMENTED
E: Create_atoms molecule must have atom types
UNDOCUMENTED
E: Invalid atom type in create_atoms mol command
UNDOCUMENTED
E: Create_atoms molecule has atom IDs, but system does not
UNDOCUMENTED
E: Cannot create atoms with undefined lattice
Must use the lattice command before using the create_atoms

58
src/create_box.h
View File

@ -37,29 +37,61 @@ 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: Cannot create_box after simulation box is defined
E: Dump_modify buffer yes not allowed for this style
The create_box command cannot be used after a read_data, read_restart,
or create_box command.
UNDOCUMENTED
E: Cannot run 2d simulation with nonperiodic Z dimension
E: Cannot use dump_modify fileper without % in dump file name
Use the boundary command to make the z dimension periodic in order to
run a 2d simulation.
UNDOCUMENTED
E: Create_box region ID does not exist
E: Cannot use dump_modify nfile without % in dump file name
A region ID used in the create_box command does not exist.
E: Create_box region does not support a bounding box
Not all regions represent bounded volumes. You cannot use
such a region with the create_box command.
UNDOCUMENTED
*/

8
src/domain.h
View File

@ -200,12 +200,20 @@ 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
UNDOCUMENTED
E: Bond atom missing in box size check
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 atoms missing in box size check
UNDOCUMENTED
W: Bond/angle/dihedral extent > half of periodic box length
This is a restriction because LAMMPS can be confused about which image

17
src/dump.h
View File

@ -134,6 +134,10 @@ class Dump : 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
@ -155,6 +159,10 @@ 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
@ -162,9 +170,8 @@ files through a pipeline to the gzip program with -DLAMMPS_GZIP.
E: Cannot open dump file
The specified file cannot be opened. Check that the path and name are
correct. If the file is a compressed file, also check that the gzip
executable can be found and run.
The output file for the dump command cannot be opened. Check that the
path and name are correct.
E: Illegal ... command
@ -172,6 +179,10 @@ 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
UNDOCUMENTED
E: Cannot use dump_modify fileper without % in dump file name
UNDOCUMENTED

8
src/dump_cfg.h
View File

@ -51,9 +51,9 @@ class DumpCFG : public DumpCustom {
/* ERROR/WARNING messages:
E: Dump cfg arguments must start with 'id type xs ys zs' or 'id type xsu ysu zsu'
E: Dump cfg arguments must start with 'mass type xs ys zs' or 'mass type xsu ysu zsu'
This is a requirement of the CFG output format.
UNDOCUMENTED
E: Dump cfg arguments can not mix xs|ys|zs with xsu|ysu|zsu
@ -67,4 +67,8 @@ 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.
*/

8
src/dump_custom.h
View File

@ -240,9 +240,9 @@ E: Dump custom compute does not calculate per-atom vector
Self-explanatory.
E: Dump custom compute does not calculate per-atom array
E: \n
Self-explanatory.
UNDOCUMENTED
E: Dump custom compute vector is accessed out-of-range
@ -339,4 +339,8 @@ 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.
*/

4
src/dump_image.h
View File

@ -168,6 +168,10 @@ E: Invalid dump image element name
The specified element name was not in the standard list of elements.
See the dump_modify doc page.
E: Invalid color map min/max values
UNDOCUMENTED
E: Invalid dump image zoom value
Zoom value must be > 0.0.

20
src/dump_movie.h
View File

@ -49,9 +49,14 @@ E: Invalid dump movie filename
The file produced by dump movie cannot be binary or compressed
and must be a single file for a single processor.
E: Cannot generate movie file
E: Support for writing movies not included
LAMMPS was built without the -DLAMMPS_FFMPEG switch in the Makefile
UNDOCUMENTED
E: Failed to open FFmpeg pipeline to file %s
The specified file cannot be opened. Check that the path and name are
correct and writable and that the FFmpeg executable can be found and run.
E: Illegal ... command
@ -59,15 +64,14 @@ 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: pipe:: Input/output error
U: Cannot generate movie file
LAMMPS was built without the -DLAMMPS_FFMPEG switch in the Makefile
U: pipe:: Input/output error
Harmless. This happens when the pipeline to FFmpeg is closed and no
more image data is sent to be appended to the movie. FFmpeg will
simply terminate and close the movie file.
E: Failed to open FFmpeg pipeline to file %s
The specified file cannot be opened. Check that the path and name are
correct and writable and that the FFmpeg executable can be found and run.
*/

12
src/fix_ave_spatial.h
View File

@ -160,11 +160,9 @@ E: Fix ave/spatial for triclinic boxes requires units reduced
Self-explanatory.
E: Fix ave/spatial settings invalid with changing box
E: Fix ave/spatial settings invalid with changing box size
If the ave setting is "running" or "window" and the box size/shape
changes during the simulation, then the units setting must be
"reduced", else the number of bins may change.
UNDOCUMENTED
E: Fix for fix ave/spatial not computed at compatible time
@ -176,6 +174,12 @@ E: Fix ave/spatial missed timestep
You cannot reset the timestep to a value beyond where the fix
expects to next perform averaging.
U: Fix ave/spatial settings invalid with changing box
If the ave setting is "running" or "window" and the box size/shape
changes during the simulation, then the units setting must be
"reduced", else the number of bins may change.
U: Use of fix ave/spatial with undefined lattice
A lattice must be defined to use fix ave/spatial with units = lattice.

4
src/fix_nve_limit.h
View File

@ -56,4 +56,8 @@ 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.
W: Should not use fix nve/limit with fix shake
UNDOCUMENTED
*/

38
src/fix_property_atom.h
View File

@ -66,4 +66,42 @@ class FixPropertyAtom : public Fix {
/* ERROR/WARNING messages:
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: Fix property/atom mol when atom_style already has molecule attribute
UNDOCUMENTED
E: Fix property/atom cannot specify mol twice
UNDOCUMENTED
E: Fix property/atom q when atom_style already has charge attribute
UNDOCUMENTED
E: Fix property/atom cannot specify q twice
UNDOCUMENTED
E: Fix property/atom vector name already exists
UNDOCUMENTED
E: Atom style was redefined after using fix property/atom
UNDOCUMENTED
E: Incorrect %s format in data file
UNDOCUMENTED
E: Invalid atom ID in %s section of data file
UNDOCUMENTED
*/

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 %d %d %d %d
W: Restrain problem: %d %ld
UNDOCUMENTED
U: Restrain 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/fix_shear_history.h
View File

@ -78,7 +78,11 @@ E: Pair style granular with history requires atoms have IDs
Atoms in the simulation do not have IDs, so history effects
cannot be tracked by the granular pair potential.
E: Too many touching neighbors - boost MAXTOUCH
E: Shear history overflow, boost neigh_modify one
UNDOCUMENTED
U: Too many touching neighbors - boost MAXTOUCH
A granular simulation has too many neighbors touching one atom. The
MAXTOUCH parameter in fix_shear_history.cpp must be set larger and

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