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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13253 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2015-03-18 21:54:52 +00:00
parent 4825579470
commit 4c2103f695
65 changed files with 1167 additions and 151 deletions
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8
src/Make.py
View File

@ -1751,6 +1751,7 @@ class MakeReader:
varinfo = []
newlines = []
pattern = "(\S+\s+=\s+)(.*)"
conditional = 0
multiline = 0
self.ccindex = self.lmpindex = 0
@ -1758,6 +1759,13 @@ class MakeReader:
line = line[:-1]
if "CC =" in line: self.ccindex = len(newlines)
if "LAMMPS-specific settings" in line: self.lmpindex = len(newlines)
if "ifeq" in line:
conditional = 1
continue
if conditional:
if "endif" in line:
conditional = 0
continue
if multiline:
if '#' in line: line = line[:line.find('#')]
morevalues = line.split()

8
src/angle_hybrid.h
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@ -78,6 +78,14 @@ E: Angle style hybrid cannot have none as an argument
Self-explanatory.
E: BondAngle coeff for hybrid angle has invalid format
UNDOCUMENTED
E: BondBond coeff for hybrid angle has invalid format
UNDOCUMENTED
E: Angle coeff for hybrid has invalid style
Angle style hybrid uses another angle style as one of its

8
src/atom.h
View File

@ -302,9 +302,9 @@ E: Atom IDs must be used for molecular systems
Atom IDs are used to identify and find partner atoms in bonds.
E: Invalid atom style
E: Unknown atom style
The choice of atom style is unknown.
UNDOCUMENTED
E: Could not find atom_modify first group ID
@ -467,4 +467,8 @@ E: Too many atom sorting bins
This is likely due to an immense simulation box that has blown up
to a large size.
U: Invalid atom style
The choice of atom style is unknown.
*/

4
src/atom_vec.h
View File

@ -162,4 +162,8 @@ E: USER-CUDA package requires a cuda enabled atom_style
Self-explanatory.
E: KOKKOS package requires a kokkos enabled atom_style
UNDOCUMENTED
*/

8
src/atom_vec_body.h
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@ -122,9 +122,9 @@ E: Invalid atom_style body command
No body style argument was provided.
E: Invalid body style
E: Unknown body style
The choice of body style is unknown.
UNDOCUMENTED
E: Per-processor system is too big
@ -143,4 +143,8 @@ E: Assigning body parameters to non-body atom
Self-explanatory.
U: Invalid body style
The choice of body style is unknown.
*/

12
src/balance.h
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@ -105,9 +105,13 @@ E: Cannot balance in z dimension for 2d simulation
Self-explanatory.
E: Balance dynamic string is invalid
E: Balance shift string is invalid
The string can only contain the characters "x", "y", or "z".
UNDOCUMENTED
E: Balance rcb cannot be used with comm_style brick
UNDOCUMENTED
E: Lost atoms via balance: original %ld current %ld
@ -119,4 +123,8 @@ This should not occur. It means two or more cutting plane locations
are on top of each other or out of order. Report the problem to the
developers.
U: Balance dynamic string is invalid
The string can only contain the characters "x", "y", or "z".
*/

56
src/comm.h
View File

@ -142,4 +142,60 @@ class Comm : protected Pointers {
/* ERROR/WARNING messages:
W: OMP_NUM_THREADS environment is not set.
UNDOCUMENTED
E: Illegal ... command
UNDOCUMENTED
E: Invalid group in comm_modify command
UNDOCUMENTED
E: Comm_modify group != atom_modify first group
UNDOCUMENTED
E: Invalid cutoff in comm_modify command
UNDOCUMENTED
E: Specified processors != physical processors
UNDOCUMENTED
E: Cannot use processors part command without using partitions
UNDOCUMENTED
E: Invalid partitions in processors part command
UNDOCUMENTED
E: Sending partition in processors part command is already a sender
UNDOCUMENTED
E: Receiving partition in processors part command is already a receiver
UNDOCUMENTED
E: Processors grid numa and map style are incompatible
UNDOCUMENTED
E: Processors part option and grid style are incompatible
UNDOCUMENTED
E: Bad grid of processors
UNDOCUMENTED
E: Processor count in z must be 1 for 2d simulation
UNDOCUMENTED
*/

32
src/comm_brick.h
View File

@ -92,66 +92,70 @@ class CommBrick : public Comm {
/* ERROR/WARNING messages:
W: OMP_NUM_THREADS environment is not set.
E: Cannot change to comm_style brick from tiled layout
UNDOCUMENTED
U: OMP_NUM_THREADS environment is not set.
This environment variable must be set appropriately to use the
USER-OMP pacakge.
E: Bad grid of processors
U: Bad grid of processors
The 3d grid of processors defined by the processors command does not
match the number of processors LAMMPS is being run on.
E: Processor count in z must be 1 for 2d simulation
U: Processor count in z must be 1 for 2d simulation
Self-explanatory.
E: Illegal ... command
U: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Invalid group in communicate command
U: Invalid group in communicate command
Self-explanatory.
E: Communicate group != atom_modify first group
U: Communicate group != atom_modify first group
Self-explanatory.
E: Invalid cutoff in communicate command
U: Invalid cutoff in communicate command
Specified cutoff must be >= 0.0.
E: Specified processors != physical processors
U: Specified processors != physical processors
The 3d grid of processors defined by the processors command does not
match the number of processors LAMMPS is being run on.
E: Cannot use processors part command without using partitions
U: Cannot use processors part command without using partitions
See the command-line -partition switch.
E: Invalid partitions in processors part command
U: Invalid partitions in processors part command
Valid partitions are numbered 1 to N and the sender and receiver
cannot be the same partition.
E: Sending partition in processors part command is already a sender
U: Sending partition in processors part command is already a sender
Cannot specify a partition to be a sender twice.
E: Receiving partition in processors part command is already a receiver
U: Receiving partition in processors part command is already a receiver
Cannot specify a partition to be a receiver twice.
E: Processors grid numa and map style are incompatible
U: Processors grid numa and map style are incompatible
Using numa for gstyle in the processors command requires using
cart for the map option.
E: Processors part option and grid style are incompatible
U: Processors part option and grid style are incompatible
Cannot use gstyle numa or custom with the part option.

28
src/comm_tiled.h
View File

@ -152,4 +152,32 @@ class CommTiled : public Comm {
/* ERROR/WARNING messages:
E: USER-CUDA package does not yet support comm_style tiled
UNDOCUMENTED
E: KOKKOS package does not yet support comm_style tiled
UNDOCUMENTED
E: Cannot yet use comm_style tiled with triclinic box
UNDOCUMENTED
E: Cannot yet use comm_style tiled with multi-mode comm
UNDOCUMENTED
E: Communication cutoff for comm_style tiled cannot exceed periodic box length
UNDOCUMENTED
E: Comm tiled mis-match in box drop brick
UNDOCUMENTED
E: Comm tiled invalid index in box drop brick
UNDOCUMENTED
*/

6
src/compute.h
View File

@ -189,17 +189,17 @@ E: Compute does not allow an extra compute or fix to be reset
This is an internal LAMMPS error. Please report it to the
developers.
W: Atom with molecule ID = 0 included in compute molecule group
U: Atom with molecule ID = 0 included in compute molecule group
The group used in a compute command that operates on moleclues
includes atoms with no molecule ID. This is probably not what you
want.
E: Too many molecules for compute
U: Too many molecules for compute
The limit is 2^31 = ~2 billion molecules.
W: One or more compute molecules has atoms not in group
U: One or more compute molecules has atoms not in group
The group used in a compute command that operates on moleclues does
not include all the atoms in some molecules. This is probably not

94
src/compute_chunk_atom.h
View File

@ -118,7 +118,99 @@ 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: More than one compute ke/atom
E: Region ID for compute chunk/atom does not exist
UNDOCUMENTED
E: Compute chunk/atom molecule for non-molecular system
UNDOCUMENTED
E: Compute chunk/atom without bins cannot use discard mixed
UNDOCUMENTED
E: Compute ID for compute chunk/atom does not exist
UNDOCUMENTED
E: Compute chunk/atom compute does not calculate per-atom values
UNDOCUMENTED
E: Compute chunk/atom compute does not calculate a per-atom vector
UNDOCUMENTED
E: Compute chunk/atom compute does not calculate a per-atom array
UNDOCUMENTED
E: Compute chunk/atom compute array is accessed out-of-range
UNDOCUMENTED
E: Fix ID for compute chunk/atom does not exist
UNDOCUMENTED
E: Compute chunk/atom fix does not calculate per-atom values
UNDOCUMENTED
E: Compute chunk/atom fix does not calculate a per-atom vector
UNDOCUMENTED
E: Compute chunk/atom fix does not calculate a per-atom array
UNDOCUMENTED
E: Compute chunk/atom fix array is accessed out-of-range
UNDOCUMENTED
E: Variable name for compute chunk/atom does not exist
UNDOCUMENTED
E: Compute chunk/atom variable is not atom-style variable
UNDOCUMENTED
E: Compute chunk/atom for triclinic boxes requires units reduced
UNDOCUMENTED
E: Molecule IDs too large for compute chunk/atom
UNDOCUMENTED
E: Compute chunk/atom ids once but nchunk is not once
UNDOCUMENTED
E: Two fix ave/chunk commands using same compute chunk/atom command in incompatible ways
UNDOCUMENTED
E: Fix used in compute chunk/atom not computed at compatible time
UNDOCUMENTED
W: One or more chunks do not contain all atoms in molecule
UNDOCUMENTED
E: Invalid bin bounds in fix ave/spatial
UNDOCUMENTED
E: Cannot use compute chunk/atom bin z for 2d model
UNDOCUMENTED
U: More than one compute ke/atom
It is not efficient to use compute ke/atom more than once.

12
src/compute_com_chunk.h
View File

@ -65,11 +65,19 @@ 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 com/molecule requires molecular atom style
E: Chunk/atom compute does not exist for compute com/chunk
UNDOCUMENTED
E: Compute com/chunk does not use chunk/atom compute
UNDOCUMENTED
U: Compute com/molecule requires molecular atom style
Self-explanatory.
E: Molecule count changed in compute com/molecule
U: Molecule count changed in compute com/molecule
Number of molecules must remain constant over time.

12
src/compute_gyration_chunk.h
View File

@ -69,11 +69,19 @@ 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 gyration/molecule requires molecular atom style
E: Chunk/atom compute does not exist for compute gyration/chunk
UNDOCUMENTED
E: Compute gyration/chunk does not use chunk/atom compute
UNDOCUMENTED
U: Compute gyration/molecule requires molecular atom style
Self-explanatory.
E: Molecule count changed in compute gyration/molecule
U: Molecule count changed in compute gyration/molecule
Number of molecules must remain constant over time.

12
src/compute_inertia_chunk.h
View File

@ -64,11 +64,19 @@ 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 inertia/molecule requires molecular atom style
E: Chunk/atom compute does not exist for compute inertia/chunk
UNDOCUMENTED
E: Compute inertia/chunk does not use chunk/atom compute
UNDOCUMENTED
U: Compute inertia/molecule requires molecular atom style
Self-explanatory.
E: Molecule count changed in compute inertia/molecule
U: Molecule count changed in compute inertia/molecule
Number of molecules must remain constant over time.

16
src/compute_msd_chunk.h
View File

@ -67,11 +67,23 @@ 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 com/molecule requires molecular atom style
E: Chunk/atom compute does not exist for compute msd/chunk
UNDOCUMENTED
E: Compute msd/chunk does not use chunk/atom compute
UNDOCUMENTED
E: Compute msd/chunk nchunk is not static
UNDOCUMENTED
U: Compute com/molecule requires molecular atom style
Self-explanatory.
E: Molecule count changed in compute com/molecule
U: Molecule count changed in compute com/molecule
Number of molecules must remain constant over time.

14
src/compute_pressure.h
View File

@ -74,10 +74,9 @@ E: Compute pressure temperature ID does not compute temperature
The compute ID assigned to a pressure computation must compute
temperature.
E: Must use 'kspace_modify pressure/scalar no' to get individual
components of pressure tensor with kspace_style MSM
E: Compute pressure requires temperature ID to include kinetic energy
Self-explanatory.
UNDOCUMENTED
E: Virial was not tallied on needed timestep
@ -85,4 +84,13 @@ You are using a thermo keyword that requires potentials to
have tallied the virial, but they didn't on this timestep. See the
variable doc page for ideas on how to make this work.
E: Kspace_modify pressure/scalar no required for components of pressure tensor with kspace_style msm
UNDOCUMENTED
U: Must use 'kspace_modify pressure/scalar no' to get individual
components of pressure tensor with kspace_style MSM
Self-explanatory.
*/

4
src/compute_property_atom.h
View File

@ -143,12 +143,12 @@ E: Compute property/atom for atom property that isn't allocated
Self-explanatory.
E: Compute property/atom floating point vector does not exist
E: Compute property/atom integer vector does not exist
The command is accessing a vector added by the fix property/atom
command, that does not exist.
E: Compute property/atom integer vector does not exist
E: Compute property/atom floating point vector does not exist
The command is accessing a vector added by the fix property/atom
command, that does not exist.

34
src/compute_property_chunk.h
View File

@ -75,15 +75,43 @@ 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 property/molecule requires molecular atom style
E: Compute chunk/atom stores no IDs for compute property/chunk
UNDOCUMENTED
E: Compute chunk/atom stores no coord1 for compute property/chunk
UNDOCUMENTED
E: Compute chunk/atom stores no coord2 for compute property/chunk
UNDOCUMENTED
E: Compute chunk/atom stores no coord3 for compute property/chunk
UNDOCUMENTED
E: Invalid keyword in compute property/chunk command
UNDOCUMENTED
E: Chunk/atom compute does not exist for compute property/chunk
UNDOCUMENTED
E: Compute property/chunk does not use chunk/atom compute
UNDOCUMENTED
U: Compute property/molecule requires molecular atom style
Self-explanatory.
E: Invalid keyword in compute property/molecule command
U: Invalid keyword in compute property/molecule command
Self-explanatory.
E: Molecule count changed in compute property/molecule
U: Molecule count changed in compute property/molecule
Number of molecules must remain constant over time.

4
src/compute_reduce.h
View File

@ -74,6 +74,10 @@ E: Region ID for compute reduce/region does not exist
Self-explanatory.
E: Unkown derived compute reduce style
UNDOCUMENTED
E: Compute reduce replace requires min or max mode
Self-explanatory.

8
src/compute_stress_atom.h
View File

@ -57,6 +57,14 @@ 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: Could not find compute stress/atom temperature ID
UNDOCUMENTED
E: Compute stress/atom temperature ID does not compute temperature
UNDOCUMENTED
E: Per-atom virial was not tallied on needed timestep
You are using a thermo keyword that requires potentials to have

28
src/compute_temp_chunk.h
View File

@ -82,11 +82,35 @@ 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 com/molecule requires molecular atom style
E: Could not find compute ID for temperature bias
UNDOCUMENTED
E: Bias compute does not calculate temperature
UNDOCUMENTED
E: Bias compute does not calculate a velocity bias
UNDOCUMENTED
E: Cannot use both com and bias with compute temp/chunk
UNDOCUMENTED
E: Chunk/atom compute does not exist for compute temp/chunk
UNDOCUMENTED
E: Compute temp/chunk does not use chunk/atom compute
UNDOCUMENTED
U: Compute com/molecule requires molecular atom style
Self-explanatory.
E: Molecule count changed in compute com/molecule
U: Molecule count changed in compute com/molecule
Number of molecules must remain constant over time.

12
src/compute_torque_chunk.h
View File

@ -64,11 +64,19 @@ 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 inertia/molecule requires molecular atom style
E: Chunk/atom compute does not exist for compute torque/chunk
UNDOCUMENTED
E: Compute torque/chunk does not use chunk/atom compute
UNDOCUMENTED
U: Compute inertia/molecule requires molecular atom style
Self-explanatory.
E: Molecule count changed in compute inertia/molecule
U: Molecule count changed in compute inertia/molecule
Number of molecules must remain constant over time.

12
src/compute_vcm_chunk.h
View File

@ -65,11 +65,19 @@ 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 vcm/molecule requires molecular atom style
E: Chunk/atom compute does not exist for compute vcm/chunk
UNDOCUMENTED
E: Compute vcm/chunk does not use chunk/atom compute
UNDOCUMENTED
U: Compute vcm/molecule requires molecular atom style
Self-explanatory.
E: Molecule count changed in compute vcm/molecule
U: Molecule count changed in compute vcm/molecule
Number of molecules must remain constant over time.

20
src/create_atoms.h
View File

@ -95,6 +95,14 @@ W: Molecule template for create_atoms has multiple molecules
The create_atoms command will only create molecules of a single type,
i.e. the first molecule in the template.
E: Cannot use create_atoms rotate unless single style
UNDOCUMENTED
E: Invalid create_atoms rotation vector for 2d model
UNDOCUMENTED
E: Invalid atom type in create_atoms command
The create_box command specified the range of valid atom types.
@ -119,6 +127,18 @@ E: Create_atoms molecule has atom IDs, but system does not
The atom_style id command can be used to force atom IDs to be stored.
E: Incomplete use of variables in create_atoms command
UNDOCUMENTED
E: Variable name for create_atoms does not exist
UNDOCUMENTED
E: Variable for create_atoms is invalid style
UNDOCUMENTED
E: Cannot create atoms with undefined lattice
Must use the lattice command before using the create_atoms

60
src/create_bonds.h
View File

@ -42,10 +42,17 @@ class CreateBonds : protected Pointers {
/* ERROR/WARNING messages:
E: Delete_atoms command before simulation box is defined
E: Create_bonds command before simulation box is defined
The delete_atoms command cannot be used before a read_data,
read_restart, or create_box command.
UNDOCUMENTED
E: Cannot use create_bonds unless atoms have IDs
UNDOCUMENTED
E: Cannot use create_bonds with non-molecular system
UNDOCUMENTED
E: Illegal ... command
@ -53,25 +60,62 @@ 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 delete_atoms unless atoms have IDs
E: Cannot find create_bonds group ID
UNDOCUMENTED
E: Invalid bond type in create_bonds command
UNDOCUMENTED
E: Create_bonds requires a pair style be defined
UNDOCUMENTED
E: Create_bonds max distance > neighbor cutoff
UNDOCUMENTED
W: Create_bonds max distance > minimum neighbor cutoff
UNDOCUMENTED
E: Create_bonds command requires special_bonds 1-2 weights be 0.0
UNDOCUMENTED
E: Create_bonds command requires no kspace_style be defined
UNDOCUMENTED
E: New bond exceeded bonds per atom in create_bonds
UNDOCUMENTED
U: Delete_atoms command before simulation box is defined
The delete_atoms command cannot be used before a read_data,
read_restart, or create_box command.
U: Cannot use delete_atoms unless atoms have IDs
Your atoms do not have IDs, so the delete_atoms command cannot be
used.
E: Could not find delete_atoms group ID
U: Could not find delete_atoms group ID
Group ID used in the delete_atoms command does not exist.
E: Could not find delete_atoms region ID
U: Could not find delete_atoms region ID
Region ID used in the delete_atoms command does not exist.
E: Delete_atoms requires a pair style be defined
U: Delete_atoms requires a pair style be defined
This is because atom deletion within a cutoff uses a pairwise
neighbor list.
E: Delete_atoms cutoff > neighbor cutoff
U: Delete_atoms cutoff > neighbor cutoff
Cannot delete atoms further away than a processor knows about.

22
src/delete_atoms.h
View File

@ -93,7 +93,27 @@ E: Delete_atoms requires a pair style be defined
This is because atom deletion within a cutoff uses a pairwise
neighbor list.
E: Delete_atoms cutoff > neighbor cutoff
E: Delete_atoms cutoff > max neighbor cutoff
UNDOCUMENTED
W: Delete_atoms cutoff > minimum neighbor cutoff
UNDOCUMENTED
E: Cannot delete_atoms bond yes for non-molecular systems
UNDOCUMENTED
E: Cannot use delete_atoms bond yes with atom_style template
UNDOCUMENTED
E: Cannot delete_atoms mol yes for non-molecular systems
UNDOCUMENTED
U: Delete_atoms cutoff > neighbor cutoff
Cannot delete atoms further away than a processor knows about.

12
src/domain.h
View File

@ -230,6 +230,10 @@ bond/angle/dihedral. LAMMPS computes this by taking the maximum bond
length, multiplying by the number of bonds in the interaction (e.g. 3
for a dihedral) and adding a small amount of stretch.
W: Proc sub-domain size < neighbor skin, could lead to lost atoms
UNDOCUMENTED
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
@ -240,9 +244,9 @@ E: Reuse of region ID
A region ID cannot be used twice.
E: Invalid region style
E: Unknown region style
The choice of region style is unknown.
UNDOCUMENTED
E: Delete region ID does not exist
@ -253,4 +257,8 @@ E: Both sides of boundary must be periodic
Cannot specify a boundary as periodic only on the lo or hi side. Must
be periodic on both sides.
U: Invalid region style
The choice of region style is unknown.
*/

34
src/dump_custom.h
View File

@ -216,10 +216,18 @@ E: Could not find dump custom variable name
Self-explanatory.
E: Could not find custom per-atom property ID
UNDOCUMENTED
E: Region ID for dump custom does not exist
Self-explanatory.
E: Compute used in dump between runs is not current
UNDOCUMENTED
E: Threshhold for an atom property that isn't allocated
A dump threshhold has been requested on a quantity that is
@ -230,11 +238,6 @@ 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.
@ -272,6 +275,14 @@ E: Dump custom variable is not atom-style variable
Only atom-style variables generate per-atom quantities, needed for
dump output.
E: Custom per-atom property ID is not floating point
UNDOCUMENTED
E: Custom per-atom property ID is not integer
UNDOCUMENTED
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
@ -338,8 +349,21 @@ E: Dump modify variable is not atom-style variable
Self-explanatory.
E: Could not find dump modify custom atom floating point property ID
UNDOCUMENTED
E: Could not find dump modify custom atom integer property ID
UNDOCUMENTED
E: Invalid dump_modify threshhold operator
Operator keyword used for threshold specification in not recognized.
U: Dumping an atom quantity that isn't allocated
Only per-atom quantities that are defined for the atom style being
used are allowed.
*/

4
src/dump_local.h
View File

@ -114,6 +114,10 @@ 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: Compute used in dump between runs is not current
UNDOCUMENTED
E: Dump local count is not consistent across input fields
Every column of output must be the same length.

8
src/fix_adapt.h
View File

@ -79,6 +79,10 @@ 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 dynamic group with fix adapt atom
UNDOCUMENTED
E: Variable name for fix adapt does not exist
Self-explanatory.
@ -111,4 +115,8 @@ E: Fix adapt requires atom attribute charge
The atom style being used does not specify an atom charge.
E: Could not find fix adapt storage fix ID
UNDOCUMENTED
*/

6
src/fix_ave_chunk.cpp
View File

@ -56,7 +56,6 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
global_freq = nfreq;
no_change_box = 1;
time_depend = 1;
// parse values until one isn't recognized
@ -378,6 +377,7 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
// since don't know a priori which are invoked by this fix
// once in end_of_step() can set timestep for ones actually invoked
nvalid_last = -1;
nvalid = nextvalid();
modify->addstep_compute_all(nvalid);
}
@ -503,9 +503,13 @@ void FixAveChunk::end_of_step()
int i,j,m,n,index;
// skip if not step which requires doing something
// error check if timestep was reset in an invalid manner
bigint ntimestep = update->ntimestep;
if (ntimestep < nvalid_last || ntimestep > nvalid)
error->all(FLERR,"Invalid timestep resets for fix ave/time");
if (ntimestep != nvalid) return;
nvalid_last = nvalid;
// first sample within single Nfreq epoch
// zero out arrays that accumulate over many samples, but not across epochs

122
src/fix_ave_chunk.h
View File

@ -41,7 +41,7 @@ class FixAveChunk : public Fix {
int me,nvalues;
int nrepeat,nfreq,irepeat;
int normflag,scaleflag,overwrite,biasflag,colextra;
bigint nvalid;
bigint nvalid,nvalid_last;
double adof,cdof;
char *tstring,*sstring,*id_bias;
int *which,*argindex,*value2index;
@ -86,86 +86,166 @@ 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 ave/spatial z for 2 dimensional model
E: Cannot open fix ave/chunk file %s
UNDOCUMENTED
E: Could not find compute ID for temperature bias
UNDOCUMENTED
E: Bias compute does not calculate temperature
UNDOCUMENTED
E: Bias compute does not calculate a velocity bias
UNDOCUMENTED
E: Compute ID for fix ave/chunk does not exist
UNDOCUMENTED
E: Fix ave/chunk compute does not calculate per-atom values
UNDOCUMENTED
E: Fix ave/chunk compute does not calculate a per-atom vector
UNDOCUMENTED
E: Fix ave/chunk compute does not calculate a per-atom array
UNDOCUMENTED
E: Fix ave/chunk compute vector is accessed out-of-range
UNDOCUMENTED
E: Fix ID for fix ave/chunk does not exist
UNDOCUMENTED
E: Fix ave/chunk fix does not calculate per-atom values
UNDOCUMENTED
E: Fix ave/chunk fix does not calculate a per-atom vector
UNDOCUMENTED
E: Fix ave/chunk fix does not calculate a per-atom array
UNDOCUMENTED
E: Fix ave/chunk fix vector is accessed out-of-range
UNDOCUMENTED
E: Variable name for fix ave/chunk does not exist
UNDOCUMENTED
E: Fix ave/chunk variable is not atom-style variable
UNDOCUMENTED
E: Chunk/atom compute does not exist for fix ave/chunk
UNDOCUMENTED
E: Fix ave/chunk does not use chunk/atom compute
UNDOCUMENTED
E: Fix for fix ave/chunk not computed at compatible time
UNDOCUMENTED
E: Fix ave/chunk missed timestep
UNDOCUMENTED
U: Cannot use fix ave/spatial z for 2 dimensional model
Self-explanatory.
E: Same dimension twice in fix ave/spatial
U: Same dimension twice in fix ave/spatial
Self-explanatory.
E: Region ID for fix ave/spatial does not exist
U: Region ID for fix ave/spatial does not exist
Self-explanatory.
E: Cannot open fix ave/spatial file %s
U: Cannot open fix ave/spatial file %s
The specified file cannot be opened. Check that the path and name are
correct.
E: Compute ID for fix ave/spatial does not exist
U: Compute ID for fix ave/spatial does not exist
Self-explanatory.
E: Fix ave/spatial compute does not calculate per-atom values
U: Fix ave/spatial compute does not calculate per-atom values
A compute used by fix ave/spatial must generate per-atom values.
E: Fix ave/spatial compute does not calculate a per-atom vector
U: Fix ave/spatial compute does not calculate a per-atom vector
A compute used by fix ave/spatial must generate per-atom values.
E: Fix ave/spatial compute does not calculate a per-atom array
U: Fix ave/spatial compute does not calculate a per-atom array
Self-explanatory.
E: Fix ave/spatial compute vector is accessed out-of-range
U: Fix ave/spatial compute vector is accessed out-of-range
The index for the vector is out of bounds.
E: Fix ID for fix ave/spatial does not exist
U: Fix ID for fix ave/spatial does not exist
Self-explanatory.
E: Fix ave/spatial fix does not calculate per-atom values
U: Fix ave/spatial fix does not calculate per-atom values
A fix used by fix ave/spatial must generate per-atom values.
E: Fix ave/spatial fix does not calculate a per-atom vector
U: Fix ave/spatial fix does not calculate a per-atom vector
A fix used by fix ave/spatial must generate per-atom values.
E: Fix ave/spatial fix does not calculate a per-atom array
U: Fix ave/spatial fix does not calculate a per-atom array
Self-explanatory.
E: Fix ave/spatial fix vector is accessed out-of-range
U: Fix ave/spatial fix vector is accessed out-of-range
The index for the vector is out of bounds.
E: Variable name for fix ave/spatial does not exist
U: Variable name for fix ave/spatial does not exist
Self-explanatory.
E: Fix ave/spatial variable is not atom-style variable
U: Fix ave/spatial variable is not atom-style variable
A variable used by fix ave/spatial must generate per-atom values.
E: Fix ave/spatial for triclinic boxes requires units reduced
U: Fix ave/spatial for triclinic boxes requires units reduced
Self-explanatory.
E: Fix ave/spatial settings invalid with changing box size
U: Fix ave/spatial settings invalid with changing box size
If the box size changes, only the units reduced option can be
used.
E: Fix for fix ave/spatial not computed at compatible time
U: Fix for fix ave/spatial not computed at compatible time
Fixes generate their values on specific timesteps. Fix ave/spatial is
requesting a value on a non-allowed timestep.
E: Fix ave/spatial missed timestep
U: Fix ave/spatial missed timestep
You cannot reset the timestep to a value beyond where the fix
expects to next perform averaging.

6
src/fix_ave_correlate.cpp
View File

@ -55,7 +55,6 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg):
nfreq = force->inumeric(FLERR,arg[5]);
global_freq = nfreq;
time_depend = 1;
// parse values until one isn't recognized
@ -304,6 +303,7 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg):
lastindex = -1;
firstindex = 0;
nsample = 0;
nvalid_last = -1;
nvalid = nextvalid();
modify->addstep_compute_all(nvalid);
}
@ -391,9 +391,13 @@ void FixAveCorrelate::end_of_step()
double scalar;
// skip if not step which requires doing something
// error check if timestep was reset in an invalid manner
bigint ntimestep = update->ntimestep;
if (ntimestep < nvalid_last || ntimestep > nvalid)
error->all(FLERR,"Invalid timestep resets for fix ave/time");
if (ntimestep != nvalid) return;
nvalid_last = nvalid;
// accumulate results of computes,fixes,variables to origin
// compute/fix/variable may invoke computes so wrap with clear/add

2
src/fix_ave_correlate.h
View File

@ -39,7 +39,7 @@ class FixAveCorrelate : public Fix {
private:
int me,nvalues;
int nrepeat,nfreq;
bigint nvalid;
bigint nvalid,nvalid_last;
int *which,*argindex,*value2index;
char **ids;
FILE *fp;

6
src/fix_ave_histo.cpp
View File

@ -62,7 +62,6 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
array_flag = 1;
size_array_cols = 3;
extarray = 0;
time_depend = 1;
lo = force->numeric(FLERR,arg[6]);
hi = force->numeric(FLERR,arg[7]);
@ -503,6 +502,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
// since don't know a priori which are invoked by this fix
// once in end_of_step() can set timestep for ones actually invoked
nvalid_last = -1;
nvalid = nextvalid();
modify->addstep_compute_all(nvalid);
}
@ -589,9 +589,13 @@ void FixAveHisto::end_of_step()
int i,j,m;
// skip if not step which requires doing something
// error check if timestep was reset in an invalid manner
bigint ntimestep = update->ntimestep;
if (ntimestep < nvalid_last || ntimestep > nvalid)
error->all(FLERR,"Invalid timestep resets for fix ave/time");
if (ntimestep != nvalid) return;
nvalid_last = nvalid;
// zero if first step

2
src/fix_ave_histo.h
View File

@ -40,7 +40,7 @@ class FixAveHisto : public Fix {
private:
int me,nvalues;
int nrepeat,nfreq,irepeat;
bigint nvalid;
bigint nvalid,nvalid_last;
int *which,*argindex,*value2index;
char **ids;
FILE *fp;

6
src/fix_ave_spatial.cpp
View File

@ -66,7 +66,6 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
global_freq = nfreq;
no_change_box = 1;
time_depend = 1;
ndim = 0;
int iarg = 6;
@ -431,6 +430,7 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
// since don't know a priori which are invoked by this fix
// once in end_of_step() can set timestep for ones actually invoked
nvalid_last = -1;
nvalid = nextvalid();
modify->addstep_compute_all(nvalid);
}
@ -549,9 +549,13 @@ void FixAveSpatial::end_of_step()
int i,j,m,n;
// skip if not step which requires doing something
// error check if timestep was reset in an invalid manner
bigint ntimestep = update->ntimestep;
if (ntimestep < nvalid_last || ntimestep > nvalid)
error->all(FLERR,"Invalid timestep resets for fix ave/time");
if (ntimestep != nvalid) return;
nvalid_last = nvalid;
// update region if necessary

14
src/fix_ave_spatial.h
View File

@ -40,7 +40,7 @@ class FixAveSpatial : public Fix {
private:
int me,nvalues;
int nrepeat,nfreq,irepeat;
bigint nvalid;
bigint nvalid,nvalid_last;
int ndim,normflag,regionflag,overwrite,discard;
char *tstring,*sstring,*idregion;
int *which,*argindex,*value2index;
@ -88,6 +88,10 @@ class FixAveSpatial : public Fix {
/* ERROR/WARNING messages:
W: The fix ave/spatial command has been replaced by the more flexible fix ave/chunk and compute chunk/atom commands -- fix ave/spatial will be removed in the summer of 2015
UNDOCUMENTED
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
@ -102,6 +106,10 @@ E: Same dimension twice in fix ave/spatial
Self-explanatory.
E: No input values for fix ave/spatial
UNDOCUMENTED
E: Region ID for fix ave/spatial does not exist
Self-explanatory.
@ -173,6 +181,10 @@ E: Fix for fix ave/spatial not computed at compatible time
Fixes generate their values on specific timesteps. Fix ave/spatial is
requesting a value on a non-allowed timestep.
E: Invalid bin bounds in fix ave/spatial
UNDOCUMENTED
E: Fix ave/spatial missed timestep
You cannot reset the timestep to a value beyond where the fix

6
src/fix_ave_time.cpp
View File

@ -54,7 +54,6 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
nfreq = force->inumeric(FLERR,arg[5]);
global_freq = nfreq;
time_depend = 1;
// scan values to count them
// then read options so know mode = SCALAR/VECTOR before re-reading values
@ -444,6 +443,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
// since don't know a priori which are invoked by this fix
// once in end_of_step() can set timestep for ones actually invoked
nvalid_last = -1;
nvalid = nextvalid();
modify->addstep_compute_all(nvalid);
}
@ -543,9 +543,13 @@ void FixAveTime::setup(int vflag)
void FixAveTime::end_of_step()
{
// skip if not step which requires doing something
// error check if timestep was reset in an invalid manner
bigint ntimestep = update->ntimestep;
if (ntimestep < nvalid_last || ntimestep > nvalid)
error->all(FLERR,"Invalid timestep resets for fix ave/time");
if (ntimestep != nvalid) return;
nvalid_last = nvalid;
if (mode == SCALAR) invoke_scalar(ntimestep);
else invoke_vector(ntimestep);

18
src/fix_ave_time.h
View File

@ -41,7 +41,7 @@ class FixAveTime : public Fix {
private:
int me,nvalues;
int nrepeat,nfreq,irepeat;
bigint nvalid;
bigint nvalid,nvalid_last;
int *which,*argindex,*value2index,*offcol;
int *varlen; // 1 if value is from variable-length compute
char **ids;
@ -127,6 +127,10 @@ E: Fix ave/time fix does not calculate a vector
Self-explanatory.
E: Fix ave/time fix vector cannot be variable length
UNDOCUMENTED
E: Fix ave/time fix vector is accessed out-of-range
The index for the vector is out of bounds.
@ -140,6 +144,10 @@ E: Fix ave/time fix does not calculate an array
Self-explanatory.
E: Fix ave/time fix array cannot be variable length
UNDOCUMENTED
E: Fix ave/time fix array is accessed out-of-range
An index for the array is out of bounds.
@ -156,16 +164,16 @@ E: Fix ave/time cannot use variable with vector mode
Variables produce scalar values.
E: Fix ave/time columns are inconsistent lengths
Self-explanatory.
E: Fix ave/time cannot set output array intensive/extensive from these inputs
One of more of the vector inputs has individual elements which are
flagged as intensive or extensive. Such an input cannot be flagged as
all intensive/extensive when turned into an array by fix ave/time.
E: Fix ave/time columns are inconsistent lengths
Self-explanatory.
E: Cannot open fix ave/time file %s
The specified file cannot be opened. Check that the path and name are

16
src/fix_balance.h
View File

@ -72,16 +72,24 @@ 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 balance string is invalid
E: Fix balance shift string is invalid
The string can only contain the characters "x", "y", or "z".
UNDOCUMENTED
E: Fix balance string is invalid for 2d simulation
E: Fix balance rcb cannot be used with comm_style brick
The string cannot contain the letter "z".
UNDOCUMENTED
E: Cannot open fix balance output file
Self-explanatory.
U: Fix balance string is invalid
The string can only contain the characters "x", "y", or "z".
U: Fix balance string is invalid for 2d simulation
The string cannot contain the letter "z".
*/

24
src/fix_group.h
View File

@ -50,4 +50,28 @@ class FixGroup : public Fix {
/* ERROR/WARNING messages:
E: Illegal ... command
UNDOCUMENTED
E: Region ID for group dynamic does not exist
UNDOCUMENTED
E: Variable name for group dynamic does not exist
UNDOCUMENTED
E: Group dynamic parent group cannot be dynamic
UNDOCUMENTED
E: Variable for group dynamic is invalid style
UNDOCUMENTED
W: One or more dynamic groups may not be updated at correct point in timestep
UNDOCUMENTED
*/

16
src/fix_store_state.h
View File

@ -143,6 +143,14 @@ E: Fix store/state compute array is accessed out-of-range
Self-explanatory.
E: Custom integer vector does not exist
UNDOCUMENTED
E: Custom floating point vector does not exist
UNDOCUMENTED
E: Fix ID for fix store/state does not exist
Self-explanatory
@ -177,4 +185,12 @@ E: Fix store/state variable is not atom-style variable
Only atom-style variables calculate per-atom quantities.
E: Custom integer vector for fix store/state does not exist
UNDOCUMENTED
E: Custom floating point vector for fix store/state does not exist
UNDOCUMENTED
*/

16
src/fix_temp_csvr.h
View File

@ -67,6 +67,14 @@ E: Fix temp/csvr period must be > 0.0
Self-explanatory.
E: Illegal fix temp/csvr random seed
UNDOCUMENTED
E: Fix temp/csvr is not compatible with fix shake
UNDOCUMENTED
E: Variable name for fix temp/csvr does not exist
Self-explanatory.
@ -79,10 +87,6 @@ E: Temperature ID for fix temp/csvr does not exist
Self-explanatory.
E: Computed temperature for fix temp/csvr cannot be 0.0
Self-explanatory.
E: Fix temp/csvr variable returned negative temperature
Self-explanatory.
@ -101,4 +105,8 @@ The fix_modify command is specifying a temperature computation that
computes a temperature on a different group of atoms than the fix
itself operates on. This is probably not what you want to do.
U: Computed temperature for fix temp/csvr cannot be 0.0
Self-explanatory.
*/

56
src/fix_vector.h
View File

@ -55,4 +55,60 @@ class FixVector : public Fix {
/* ERROR/WARNING messages:
E: Illegal ... command
UNDOCUMENTED
E: Compute ID for fix vector does not exist
UNDOCUMENTED
E: Fix vector compute does not calculate a scalar
UNDOCUMENTED
E: Fix vector compute does not calculate a vector
UNDOCUMENTED
E: Fix vector compute vector is accessed out-of-range
UNDOCUMENTED
E: Fix ID for fix vector does not exist
UNDOCUMENTED
E: Fix vector fix does not calculate a scalar
UNDOCUMENTED
E: Fix vector fix does not calculate a vector
UNDOCUMENTED
E: Fix vector fix vector is accessed out-of-range
UNDOCUMENTED
E: Fix for fix vector not computed at compatible time
UNDOCUMENTED
E: Variable name for fix vector does not exist
UNDOCUMENTED
E: Fix vector variable is not equal-style variable
UNDOCUMENTED
E: Fix vector cannot set output array intensive/extensive from these inputs
UNDOCUMENTED
E: Overflow of allocated fix vector storage
UNDOCUMENTED
*/

52
src/force.h
View File

@ -125,29 +125,33 @@ class Force : protected Pointers {
/* ERROR/WARNING messages:
E: Invalid pair style
E: Unknown pair style
The choice of pair style is unknown.
UNDOCUMENTED
E: Invalid bond style
E: Unknown bond style
The choice of bond style is unknown.
UNDOCUMENTED
E: Invalid angle style
E: Unknown angle style
The choice of angle style is unknown.
UNDOCUMENTED
E: Invalid dihedral style
E: Unknown dihedral style
The choice of dihedral style is unknown.
UNDOCUMENTED
E: Invalid improper style
E: Unknown improper style
The choice of improper style is unknown.
UNDOCUMENTED
E: Invalid kspace style
E: Cannot yet use KSpace solver with grid with comm style tiled
The choice of kspace style is unknown.
UNDOCUMENTED
E: Unknown kspace style
UNDOCUMENTED
E: Illegal ... command
@ -161,4 +165,28 @@ A command with an argument that specifies an integer or range of
integers is using a value that is less than 1 or greater than the
maximum allowed limit.
U: Invalid pair style
The choice of pair style is unknown.
U: Invalid bond style
The choice of bond style is unknown.
U: Invalid angle style
The choice of angle style is unknown.
U: Invalid dihedral style
The choice of dihedral style is unknown.
U: Invalid improper style
The choice of improper style is unknown.
U: Invalid kspace style
The choice of kspace style is unknown.
*/

32
src/group.h
View File

@ -118,6 +118,14 @@ E: Cannot delete group currently used by atom_modify first
Self-explanatory.
E: Could not find group clear group ID
UNDOCUMENTED
E: Cannot clear group all
UNDOCUMENTED
E: Too many groups
The maximum number of atom groups (including the "all" group) is
@ -139,4 +147,28 @@ E: Group ID does not exist
A group ID used in the group command does not exist.
E: Cannot subtract groups using a dynamic group
UNDOCUMENTED
E: Cannot union groups using a dynamic group
UNDOCUMENTED
E: Cannot intersect groups using a dynamic group
UNDOCUMENTED
E: Group dynamic cannot reference itself
UNDOCUMENTED
E: Group dynamic parent group does not exist
UNDOCUMENTED
E: Group all cannot be made dynamic
UNDOCUMENTED
*/

26
src/input.h
View File

@ -312,10 +312,25 @@ E: Package command after simulation box is defined
The package command cannot be used afer a read_data, read_restart, or
create_box command.
E: Package cuda command without USER-CUDA installed
E: Package cuda command without USER-CUDA package enabled
The USER-CUDA package must be installed via "make yes-user-cuda"
before LAMMPS is built.
UNDOCUMENTED
E: Package gpu command without GPU package installed
UNDOCUMENTED
E: Package kokkos command without KOKKOS package enabled
UNDOCUMENTED
E: Package omp command without USER-OMP package installed
UNDOCUMENTED
E: Package intel command without USER-INTEL package installed
UNDOCUMENTED
E: Pair_coeff command before simulation box is defined
@ -349,4 +364,9 @@ E: Units command after simulation box is defined
The units command cannot be used after a read_data, read_restart, or
create_box command.
U: Package cuda command without USER-CUDA installed
The USER-CUDA package must be installed via "make yes-user-cuda"
before LAMMPS is built.
*/

12
src/kspace.h
View File

@ -216,6 +216,18 @@ 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.
W: Using kspace solver on system with no charge
UNDOCUMENTED
E: System is not charge neutral, net charge = %g
UNDOCUMENTED
W: System is not charge neutral, net charge = %g
UNDOCUMENTED
W: For better accuracy use 'pair_modify table 0'
The user-specified force accuracy cannot be achieved unless the table

42
src/lammps.h
View File

@ -80,10 +80,9 @@ E: Cannot use -reorder after -partition
Self-explanatory. See doc page discussion of command-line switches.
E: Processor partitions are inconsistent
E: Processor partitions do not match number of allocated processors
The total number of processors in all partitions must match the number
of processors LAMMPS is running on.
UNDOCUMENTED
E: Must use -in switch with multiple partitions
@ -160,9 +159,46 @@ This error occurs whenthe sizes of smallint, imageint, tagint, bigint,
as defined in src/lmptype.h are not what is expected. Contact
the developers if this occurs.
E: Cannot use -cuda on and -kokkos on together
UNDOCUMENTED
E: Cannot use -cuda on without USER-CUDA installed
The USER-CUDA package must be installed via "make yes-user-cuda"
before LAMMPS is built.
E: Cannot use -kokkos on without KOKKOS installed
UNDOCUMENTED
E: Using suffix cuda without USER-CUDA package enabled
UNDOCUMENTED
E: Using suffix gpu without GPU package installed
UNDOCUMENTED
E: Using suffix intel without USER-INTEL package installed
UNDOCUMENTED
E: Using suffix kk without KOKKOS package enabled
UNDOCUMENTED
E: Using suffix omp without USER-OMP package installed
UNDOCUMENTED
E: Too many -pk arguments in command line
UNDOCUMENTED
U: Processor partitions are inconsistent
The total number of processors in all partitions must match the number
of processors LAMMPS is running on.
*/

24
src/modify.h
View File

@ -156,6 +156,14 @@ class Modify : protected Pointers {
/* ERROR/WARNING messages:
E: Fix %s does not allow use of dynamic group
UNDOCUMENTED
E: Compute %s does not allow use of dynamic group
UNDOCUMENTED
W: One or more atoms are time integrated more than once
This is probably an error since you typically do not want to
@ -190,9 +198,9 @@ The ID and style of a fix match for a fix you are changing with a fix
command, but the new group you are specifying does not match the old
group.
E: Invalid fix style
E: Unknown fix style
The choice of fix style is unknown.
UNDOCUMENTED
E: Could not find fix_modify ID
@ -206,9 +214,9 @@ E: Reuse of compute ID
A compute ID cannot be used twice.
E: Invalid compute style
E: Unknown compute style
Self-explanatory.
UNDOCUMENTED
E: Could not find compute_modify ID
@ -218,4 +226,12 @@ E: Could not find compute ID to delete
Self-explanatory.
U: Invalid fix style
The choice of fix style is unknown.
U: Invalid compute style
Self-explanatory.
*/

4
src/molecule.h
View File

@ -204,6 +204,10 @@ E: Molecule file has special flags but no bonds
Self-explanatory.
E: Molecule file has bonds but no special flags
UNDOCUMENTED
E: Molecule file shake info is incomplete
All 3 SHAKE sections are needed.

4
src/neighbor.h
View File

@ -382,6 +382,10 @@ The number of nlocal + nghost atoms on a processor
is limited by the size of a 32-bit integer with 2 bits
removed for masking 1-2, 1-3, 1-4 neighbors.
E: Trying to build an occasional neighbor list before initialization is completed.
UNDOCUMENTED
E: Domain too large for neighbor bins
The domain has become extremely large so that neighbor bins cannot be

12
src/output.h
View File

@ -119,6 +119,10 @@ E: Thermo every variable returned a bad timestep
The variable must return a timestep greater than the current timestep.
E: Thermo_modify every variable returned a bad timestep
UNDOCUMENTED
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
@ -137,9 +141,9 @@ E: Invalid dump frequency
Dump frequency must be 1 or greater.
E: Invalid dump style
E: Unknown dump style
The choice of dump style is unknown.
UNDOCUMENTED
E: Cound not find dump_modify ID
@ -170,4 +174,8 @@ E: Both restart files must use MPI-IO or neither
Self-explanatory.
U: Invalid dump style
The choice of dump style is unknown.
*/

4
src/pair.h
View File

@ -273,6 +273,10 @@ 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: Fix adapt interface to this pair style not supported
UNDOCUMENTED
E: Pair style requres a KSpace style
Self-explanatory.

40
src/pair_coul_streitz.h
View File

@ -89,4 +89,44 @@ class PairCoulStreitz : public Pair {
/* ERROR/WARNING messages:
E: Illegal ... command
UNDOCUMENTED
E: Incorrect args for pair coefficients
UNDOCUMENTED
E: Pair style coul/sm requires atom attribute q
UNDOCUMENTED
E: Pair style requires KSpace style ewald
UNDOCUMENTED
E: All pair coeffs are not set
UNDOCUMENTED
E: Cannot open coul/Streitz potential file %s
UNDOCUMENTED
E: Incorrect format in coul/Streitz potential file
UNDOCUMENTED
E: Illegal coul/Streitz parameter
UNDOCUMENTED
E: Potential file has duplicate entry
UNDOCUMENTED
E: Potential file is missing an entry
UNDOCUMENTED
*/

4
src/pair_hybrid.h
View File

@ -114,6 +114,10 @@ E: Pair hybrid sub-style does not support single call
You are attempting to invoke a single() call on a pair style
that doesn't support it.
E: Unknown pair_modify hybrid sub-style
UNDOCUMENTED
E: Coulomb cutoffs of pair hybrid sub-styles do not match
If using a Kspace solver, all Coulomb cutoffs of long pair styles must

60
src/read_data.h
View File

@ -100,19 +100,31 @@ 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 read_data does not exist
Self-explanatory.
E: Cannot read_data after simulation box is defined
The read_data command cannot be used after a read_data,
read_restart, or create_box command.
E: Cannot read_data add and merge
UNDOCUMENTED
E: Cannot use non-zero z offset in read_data for 2d simulation
UNDOCUMENTED
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
W: Atom style in data file differs from currently defined atom style
Self-explanatory.
UNDOCUMENTED
E: Must read Atoms before Velocities
@ -190,6 +202,10 @@ E: Must define pair_style before Pair Coeffs
Must use a pair_style command before reading a data file that defines
Pair Coeffs.
W: Pair style in data file differs from currently defined pair style
UNDOCUMENTED
E: Must define pair_style before PairIJ Coeffs
Must use a pair_style command before reading a data file that defines
@ -204,6 +220,10 @@ E: Must define bond_style before Bond Coeffs
Must use a bond_style command before reading a data file that
defines Bond Coeffs.
W: Bond style in data file differs from currently defined bond style
UNDOCUMENTED
E: Invalid data file section: Angle Coeffs
Atom style does not allow angles.
@ -213,6 +233,10 @@ E: Must define angle_style before Angle Coeffs
Must use an angle_style command before reading a data file that
defines Angle Coeffs.
W: Angle style in data file differs from currently defined angle style
UNDOCUMENTED
E: Invalid data file section: Dihedral Coeffs
Atom style does not allow dihedrals.
@ -222,6 +246,10 @@ E: Must define dihedral_style before Dihedral Coeffs
Must use a dihedral_style command before reading a data file that
defines Dihedral Coeffs.
W: Dihedral style in data file differs from currently defined dihedral style
UNDOCUMENTED
E: Invalid data file section: Improper Coeffs
Atom style does not allow impropers.
@ -231,6 +259,10 @@ E: Must define improper_style before Improper Coeffs
Must use an improper_style command before reading a data file that
defines Improper Coeffs.
W: Improper style in data file differs from currently defined improper style
UNDOCUMENTED
E: Invalid data file section: BondBond Coeffs
Atom style does not allow angles.
@ -322,6 +354,10 @@ E: Needed bonus data not in data file
Some atom styles require bonus data. See the read_data doc page for
details.
E: Read_data shrink wrap did not assign all atoms correctly
UNDOCUMENTED
E: Unexpected end of data file
LAMMPS hit the end of the data file while attempting to read a
@ -418,6 +454,26 @@ 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: Unexpected end of PairCoeffs section
UNDOCUMENTED
E: Unexpected end of BondCoeffs section
UNDOCUMENTED
E: Unexpected end of AngleCoeffs section
UNDOCUMENTED
E: Unexpected end of DihedralCoeffs section
UNDOCUMENTED
E: Unexpected end of ImproperCoeffs section
UNDOCUMENTED
E: Cannot open gzipped file
LAMMPS was compiled without support for reading and writing gzipped

8
src/read_dump.h
View File

@ -113,9 +113,9 @@ E: Dump file does not contain requested snapshot
Self-explanatory.
E: Invalid dump reader style
E: Unknown dump reader style
Self-explanatory.
UNDOCUMENTED
E: No box information in dump. You have to use 'box no'
@ -157,4 +157,8 @@ E: If read_dump purges it cannot replace or trim
These operations are not compatible. See the read_dump doc
page for details.
U: Invalid dump reader style
Self-explanatory.
*/

12
src/read_restart.h
View File

@ -99,11 +99,9 @@ E: Invalid flag in peratom section of restart file
The format of this section of the file is not correct.
E: Did not assign all atoms correctly
E: Did not assign all restart 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.
UNDOCUMENTED
E: Cannot open dir to search for restart file
@ -216,4 +214,10 @@ E: Restart file byte ordering is not recognized
The file does not appear to be a LAMMPS restart file since it doesn't
contain a recognized byte-orderomg flag at the beginning.
U: Did not assign all atoms correctly
Atoms read in from a data file were not assigned correctly to
processors. This is likely due to some atom coordinates being
outside a non-periodic simulation box.
*/

4
src/rerun.h
View File

@ -52,4 +52,8 @@ E: Rerun dump file does not contain requested snapshot
Self-explanatory.
E: Read rerun dump file timestep > specified stop
UNDOCUMENTED
*/

8
src/thermo.h
View File

@ -352,9 +352,9 @@ E: Thermo custom variable cannot be indexed
Self-explanatory.
E: Invalid keyword in thermo_style custom command
E: Unknown keyword in thermo_style custom command
One or more specified keywords are not recognized.
UNDOCUMENTED
E: This variable thermo keyword cannot be used between runs
@ -393,4 +393,8 @@ You are using a thermo keyword that requires potentials to
have tallied energy, but they didn't on this timestep. See the
variable doc page for ideas on how to make this work.
U: Invalid keyword in thermo_style custom command
One or more specified keywords are not recognized.
*/

48
src/variable.h
View File

@ -166,6 +166,10 @@ E: Atomfile variable could not read values
Check the file assigned to the variable.
E: LAMMPS is not built with Python embedded
UNDOCUMENTED
E: Variable name must be alphanumeric or underscore characters
Self-explanatory.
@ -187,6 +191,20 @@ E: Next command must list all universe and uloop variables
This is to insure they stay in sync.
E: Variable has circular dependency
A circular dependency is when variable "a" in used by variable "b" and
variable "b" is also used by varaible "a". Circular dependencies with
longer chains of dependence are also not allowed.
E: Python variable does not match Python function
UNDOCUMENTED
E: Python variable has no function
UNDOCUMENTED
E: Invalid syntax in variable formula
Self-explanatory.
@ -254,12 +272,6 @@ E: Invalid variable name in variable formula
Variable name is not recognized.
E: Variable has circular dependency
A circular dependency is when variable "a" in used by variable "b" and
variable "b" is also used by varaible "a". Circular dependencies with
longer chains of dependence are also not allowed.
E: Invalid variable evaluation in variable formula
A variable used in a formula could not be evaluated.
@ -319,6 +331,10 @@ E: Invalid math function in variable formula
Self-explanatory.
E: Variable name between brackets must be alphanumeric or underscore characters
UNDOCUMENTED
E: Non digit character between brackets in variable
Self-explantory.
@ -399,6 +415,10 @@ an atom index, which is provided by an atom map. An atom map does not
exist (by default) for non-molecular problems. Using the atom_modify
map command will force an atom map to be created.
E: Variable atom ID is too large
UNDOCUMENTED
E: Variable uses atom property that isn't allocated
Self-explanatory.
@ -412,13 +432,9 @@ E: Atom vector in equal-style variable formula
Atom vectors generate one value per atom which is not allowed
in an equal-style variable.
E: Expected floating point parameter in variable definition
E: Too many args in variable function
The quantity being read is a non-numeric value.
E: Expected integer parameter in variable definition
The quantity being read is a floating point or non-numeric value.
UNDOCUMENTED
E: Invalid Boolean syntax in if command
@ -437,4 +453,12 @@ E: Invalid atom ID in variable file
Self-explanatory.
U: Expected floating point parameter in variable definition
The quantity being read is a non-numeric value.
U: Expected integer parameter in variable definition
The quantity being read is a floating point or non-numeric value.
*/

8
src/velocity.h
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@ -140,4 +140,12 @@ E: Fix ID for velocity does not exist
Self-explanatory.
E: Cannot use velocity bias command without temp keyword
UNDOCUMENTED
E: Velocity temperature ID does calculate a velocity bias
UNDOCUMENTED
*/

6
src/write_dump.h
View File

@ -43,7 +43,11 @@ 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: Invalid dump style
E: Unknown dump style
UNDOCUMENTED
U: Invalid dump style
The choice of dump style is unknown.