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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8438 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2012-06-29 21:10:03 +00:00
parent 4fb3d54558
commit 06d12cd6ec
29 changed files with 290 additions and 42 deletions
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5
src/atom.h
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@ -260,11 +260,6 @@ E: Atom_modify sort and first options cannot be used together
Self-explanatory.
E: Cannot create an atom map unless atoms have IDs
The simulation requires a mapping from global atom IDs to local atoms,
but the atoms that have been defined have no IDs.
E: Incorrect atom format in data file
Number of values per atom line in the data file is not consistent with

15
src/balance.h
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@ -91,6 +91,10 @@ 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 open balance output file
Self-explanatory.
E: Cannot balance in z dimension for 2d simulation
Self-explanatory.
@ -99,17 +103,14 @@ E: Balance dynamic string is invalid
The string can only contain the characters "x", "y", or "z".
E: Balance dynamic string is invalid for 2d simulation
The string cannot contain the letter "z".
E: Lost atoms via balance: original %ld current %ld
This should not occur. Report the problem to the developers.
E: Cannot open balance output file
E: Balance produced bad splits
This error message can only occur if debug options
are uncommented in src/balance.cpp.
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.
*/

12
src/compute_group_group.h
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@ -74,4 +74,16 @@ E: Pair style does not support compute group/group
The pair_style does not have a single() function, so it cannot be
invokded by the compute group/group command.
E: No Kspace style defined for compute group/group
Self-explanatory.
E: Kspace style does not support compute group/group
Self-explanatory.
W: Both groups in compute group/group have a net charge; the Kspace boundary correction to energy will be non-zero
Self-explantory.
*/

4
src/create_atoms.h
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@ -85,4 +85,8 @@ 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.
*/

15
src/domain.h
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@ -162,6 +162,21 @@ E: Illegal simulation box
The lower bound of the simulation box is greater than the upper bound.
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.
E: Bond/angle/dihedral extent > half of periodic box length
This is a restriction because LAMMPS can be confused about which image
of an atom in the bonded interaction is the correct one to use.
"Extent" in this context means the maximum end-to-end length of the
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.
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the

5
src/fix_ave_atom.h
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@ -118,4 +118,9 @@ E: Fix ave/atom variable is not atom-style variable
A variable used by fix ave/atom must generate per-atom values.
E: Fix ave/atom missed timestep
You cannot reset the timestep to a value beyond where the fix
expects to next perform averaging.
*/

5
src/fix_ave_correlate.h
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@ -127,4 +127,9 @@ E: Fix ave/correlate variable is not equal-style variable
Self-explanatory.
E: Fix ave/correlate missed timestep
You cannot reset the timestep to a value beyond where the fix
expects to next perform averaging.
*/

5
src/fix_ave_histo.h
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@ -219,4 +219,9 @@ E: Cannot open fix ave/histo file %s
The specified file cannot be opened. Check that the path and name are
correct.
E: Fix ave/histo missed timestep
You cannot reset the timestep to a value beyond where the fix
expects to next perform averaging.
*/

5
src/fix_ave_spatial.h
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@ -175,4 +175,9 @@ 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: Fix ave/spatial missed timestep
You cannot reset the timestep to a value beyond where the fix
expects to next perform averaging.
*/

5
src/fix_ave_time.h
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@ -166,4 +166,9 @@ E: Cannot open fix ave/time file %s
The specified file cannot be opened. Check that the path and name are
correct.
E: Fix ave/time missed timestep
You cannot reset the timestep to a value beyond where the fix
expects to next perform averaging.
*/

8
src/fix_balance.h
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@ -80,4 +80,12 @@ E: Fix balance string is invalid for 2d simulation
The string cannot contain the letter "z".
E: Cannot open fix balance output file
Self-explanatory.
E: Cannot yet use fix balance with PPPM
This is a current limitation of LAMMPS.
*/

8
src/fix_gravity.h
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@ -70,4 +70,12 @@ 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: Variable name for fix gravity does not exist
Self-explanatory.
E: Variable for fix gravity is invalid style
Only equal-style variables can be used.
*/

4
src/fix_nh.h
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@ -154,6 +154,10 @@ E: Invalid fix nvt/npt/nph command for a 2d simulation
Cannot control z dimension in a 2d model.
E: Fix nvt/npt/nph dilate group ID does not exist
Self-explanatory.
E: Invalid fix nvt/npt/nph command pressure settings
If multiple dimensions are coupled, those dimensions must be

12
src/fix_restrain.h
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@ -68,6 +68,18 @@ E: Fix restrain requires an atom map, see atom_modify
Self-explanatory.
E: Restrain atoms %d %d missing on proc %d at step %ld
The 2 atoms in a restrain bond specified by the fix restrain
command are not all accessible to a processor. This probably means an
atom has moved too far.
E: Restrain atoms %d %d %d missing on proc %d at step %ld
The 3 atoms in a restrain angle specified by the fix restrain
command are not all accessible to a processor. This probably means an
atom has moved too far.
E: Restrain atoms %d %d %d %d missing on proc %d at step %ld
The 4 atoms in a restrain dihedral specified by the fix restrain

28
src/fix_rigid.h
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@ -185,6 +185,13 @@ NPT/NPH fix must be defined in input script after all rigid fixes,
else the rigid fix contribution to the pressure virial is
incorrect.
W: Computing temperature of portions of rigid bodies
The group defined by the temperature compute does not encompass all
the atoms in one or more rigid bodies, so the change in
degrees-of-freedom for the atoms in those partial rigid bodies will
not be accounted for.
E: Fix rigid atom has non-zero image flag in a non-periodic dimension
You cannot set image flags for non-periodic dimensions.
@ -198,11 +205,22 @@ E: Fix rigid: Bad principal moments
The principal moments of inertia computed for a rigid body
are not within the required tolerances.
W: Computing temperature of portions of rigid bodies
E: Cannot open fix rigid infile %s
The group defined by the temperature compute does not encompass all
the atoms in one or more rigid bodies, so the change in
degrees-of-freedom for the atoms in those partial rigid bodies will
not be accounted for.
The specified file cannot be opened. Check that the path and name are
correct.
E: Unexpected end of fix rigid file
A read operation from the file failed.
E: Incorrect rigid body format in fix rigid file
The number of fields per line is not what expected.
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.
*/

12
src/fix_temp_berendsen.h
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@ -65,6 +65,14 @@ E: Fix temp/berendsen period must be > 0.0
Self-explanatory.
E: Variable name for fix temp/berendsen does not exist
Self-explanatory.
E: Variable for fix temp/berendsen is invalid style
Only equal-style variables can be used.
E: Temperature ID for fix temp/berendsen does not exist
Self-explanatory.
@ -73,6 +81,10 @@ E: Computed temperature for fix temp/berendsen cannot be 0.0
Self-explanatory.
E: Fix temp/berendsen variable returned negative temperature
Self-explanatory.
E: Could not find fix_modify temperature ID
The compute ID for computing temperature does not exist.

12
src/fix_temp_rescale.h
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@ -61,6 +61,14 @@ 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: Variable name for fix temp/rescale does not exist
Self-explanatory.
E: Variable for fix temp/rescale is invalid style
Only equal-style variables can be used.
E: Temperature ID for fix temp/rescale does not exist
Self-explanatory.
@ -70,6 +78,10 @@ E: Computed temperature for fix temp/rescale cannot be 0.0
Cannot rescale the temperature to a new value if the current
temperature is 0.0.
E: Fix temp/rescale variable returned negative temperature
Self-explanatory.
E: Could not find fix_modify temperature ID
The compute ID for computing temperature does not exist.

10
src/modify.h
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@ -145,17 +145,17 @@ This is probably an error since you typically do not want to
advance the positions or velocities of an atom more than once
per timestep.
E: Fix command before simulation box is defined
The fix command cannot be used before a read_data, read_restart, or
create_box command.
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 command before simulation box is defined
The fix command cannot be used before a read_data, read_restart, or
create_box command.
E: Could not find fix group ID
A group ID used in the fix command does not exist.

4
src/neighbor.h
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@ -336,10 +336,6 @@ E: Neighbor multi not yet enabled for rRESPA
Self-explanatory.
E: Neighbors of ghost atoms only allowed for full neighbor lists
This is a current restriction within LAMMPS.
E: Too many local+ghost atoms for neighbor list
The number of nlocal + nghost atoms on a processor

12
src/output.h
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@ -99,10 +99,22 @@ 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.

2
src/read_data.cpp
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@ -112,7 +112,7 @@ void ReadData::command(int narg, char **arg)
"read_data:fix_section");
fix_index[nfix] = modify->find_fix(arg[iarg+1]);
if (fix_index[nfix] < 0)
error->all(FLERR,"Fix ID for Read_data does not exist");
error->all(FLERR,"Fix ID for read_data does not exist");
int n = strlen(arg[iarg+2]) + 1;
fix_header[nfix] = new char[n];
strcpy(fix_header[nfix],arg[iarg+2]);

4
src/read_data.h
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@ -100,6 +100,10 @@ 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: Must read Atoms before Velocities
The Atoms section of a data file must come before a Velocities

55
src/read_dump.h
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@ -91,3 +91,58 @@ private:
#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: Dump file does not contain requested snapshot
Self-explanatory.
E: Invalid dump reader style
Self-explanatory.
E: No box information in dump. You have to use 'box no'
Self-explanatory.
E: Read_dump triclinic status does not match simulation
Both the dump snapshot and the current LAMMPS simulation must
be using either an orthogonal or triclinic box.
E: Read_dump field not found in dump file
Self-explanatory.
E: Read_dump x,y,z fields do not have consistent scaling
Self-explanatory.
E: All read_dump x,y,z fields must be specified for scaled, triclinic coords
For triclinic boxes and scaled coordinates you must specify all 3 of
the x,y,z fields, else LAMMPS cannot reconstruct the unscaled
coordinates.
E: Too many total atoms
Adding atoms from the dump snapshot has caused the LAMMPS simulation
to exceed the allowed number of atoms.
E: Duplicate fields in read_dump command
Self-explanatory.
E: If read_dump purges it cannot replace or trim
These operations are not compatible. See the read_dump doc
page for details.
*/

14
src/reader.h
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@ -44,3 +44,17 @@ class Reader : protected Pointers {
}
#endif
/* ERROR/WARNING messages:
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.
E: Cannot open file %s
The specified file cannot be opened. Check that the path and name are
correct.
*/

12
src/reader_native.h
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@ -52,3 +52,15 @@ private:
#endif
#endif
/* ERROR/WARNING messages:
E: Dump file is incorrectly formatted
No atoms were found in file.
E: Unexpected end of dump file
A read operation from the file failed.
*/

12
src/reader_xyz.h
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@ -52,3 +52,15 @@ private:
#endif
#endif
/* ERROR/WARNING messages:
E: Dump file is incorrectly formatted
No atoms were found in file.
E: Unexpected end of dump file
A read operation from the file failed.
*/

19
src/rerun.h
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@ -34,3 +34,22 @@ class Rerun : protected Pointers {
#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: Rerun command before simulation box is defined
The rerun command cannot be used before a read_data, read_restart, or
create_box command.
E: Rerun dump file does not contain requested snapshot
Self-explanatory.
*/

9
src/respa.h
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@ -121,6 +121,15 @@ W: No fixes defined, atoms won't move
If you are not using a fix like nve, nvt, npt then atom velocities and
coordinates will not be updated during timestepping.
W: Fix shake with rRESPA computes invalid pressures
This is a known bug in LAMMPS that has not yet been fixed. If you use
SHAKE with rRESPA and perform a constant volume simulation (e.g. using
fix npt) this only affects the output pressure, not the dynamics of
the simulation. If you use SHAKE with rRESPA and perform a constant
pressure simulation (e.g. using fix npt) then you will be
equilibrating to the wrong volume.
E: Pair style does not support rRESPA inner/middle/outer
You are attempting to use rRESPA options with a pair style that

19
src/update.h
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@ -83,16 +83,13 @@ E: Illegal integrate style
Self-explanatory.
E: Cannot reset timestep with dump file already written to
E: Timestep must be >= 0
Changing the timestep will confuse when a dump file is written. Use
the undump command, then restart the dump file.
Specified timestep is invalid.
E: Cannot reset timestep with restart file already written
E: Too big a timestep
Changing the timestep will confuse when a restart file is written.
Use the "restart 0" command to turn off restarts, then start them
again.
Specified timestep is too large.
E: Cannot reset timestep with a time-dependent fix defined
@ -105,12 +102,4 @@ Dynamic regions (see the region command) have a time dependence.
Thus you cannot change the timestep when one or more of these
are defined.
E: Timestep must be >= 0
Specified timestep is invalid.
E: Too big a timestep
Specified timestep is too large.
*/