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add placeholders to include files for error messges

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This commit is contained in:
Steven J. Plimpton
2018-04-03 17:48:31 -06:00
parent 0bfb6f0c2a
commit 5221ac2d55
211 changed files with 2546 additions and 644 deletions
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8
src/DIPOLE/pair_lj_long_dipole_long.h
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@ -113,13 +113,13 @@ E: Pair style requires use of kspace_style ewald/disp
Self-explanatory. Self-explanatory.
E: Pair style lj/long/dipole/long does not currently support respa
This feature is not yet supported.
E: Pair cutoff < Respa interior cutoff E: Pair cutoff < Respa interior cutoff
One or more pairwise cutoffs are too short to use with the specified One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs. rRESPA cutoffs.
U: Pair style lj/long/dipole/long does not currently support respa
This feature is not yet supported.
*/ */

10
src/GPU/fix_gpu.h
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@ -50,11 +50,6 @@ class FixGPU : public Fix {
/* ERROR/WARNING messages: /* ERROR/WARNING messages:
E: Cannot use GPU package with USER-CUDA package enabled
You cannot use both the GPU and USER-CUDA packages
together. Use one or the other.
E: Illegal ... command E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the Self-explanatory. Check the input script syntax and compare to the
@ -91,4 +86,9 @@ E: Cannot use neigh_modify exclude with GPU neighbor builds
This is a current limitation of the GPU implementation This is a current limitation of the GPU implementation
in LAMMPS. in LAMMPS.
U: Cannot use GPU package with USER-CUDA package enabled
You cannot use both the GPU and USER-CUDA packages
together. Use one or the other.
*/ */

13
src/GPU/pair_tersoff_mod_gpu.h
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@ -54,14 +54,21 @@ E: Insufficient memory on accelerator
There is insufficient memory on one of the devices specified for the gpu There is insufficient memory on one of the devices specified for the gpu
package package
E: Pair style tersoff/gpu requires newton pair off E: Pair style tersoff/mod/gpu requires atom IDs
See the newton command. This is a restriction to use this pair style. UNDOCUMENTED
E: Pair style tersoff/mod/gpu requires newton pair off
UNDOCUMENTED
E: All pair coeffs are not set E: All pair coeffs are not set
All pair coefficients must be set in the data file or by the All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation. pair_coeff command before running a simulation.
*/ U: Pair style tersoff/gpu requires newton pair off
See the newton command. This is a restriction to use this pair style.
*/

13
src/GPU/pair_tersoff_zbl_gpu.h
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@ -54,14 +54,21 @@ E: Insufficient memory on accelerator
There is insufficient memory on one of the devices specified for the gpu There is insufficient memory on one of the devices specified for the gpu
package package
E: Pair style tersoff/gpu requires newton pair off E: Pair style tersoff/zbl/gpu requires atom IDs
See the newton command. This is a restriction to use this pair style. UNDOCUMENTED
E: Pair style tersoff/zbl/gpu requires newton pair off
UNDOCUMENTED
E: All pair coeffs are not set E: All pair coeffs are not set
All pair coefficients must be set in the data file or by the All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation. pair_coeff command before running a simulation.
*/ U: Pair style tersoff/gpu requires newton pair off
See the newton command. This is a restriction to use this pair style.
*/

8
src/GPU/pppm_gpu.h
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@ -102,4 +102,12 @@ outside a processor's sub-domain or even the entire simulation box.
This indicates bad physics, e.g. due to highly overlapping atoms, too This indicates bad physics, e.g. due to highly overlapping atoms, too
large a timestep, etc. large a timestep, etc.
E: Cannot (yet) use K-space slab correction with compute group/group for triclinic systems
UNDOCUMENTED
E: Cannot (yet) use kspace_modify diff ad with compute group/group
UNDOCUMENTED
*/ */

10
src/GRANULAR/fix_wall_gran.h
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@ -101,6 +101,10 @@ E: Fix wall/gran requires atom style sphere
Self-explanatory. Self-explanatory.
E: Invalid fix wall/gran interaction style
UNDOCUMENTED
E: Cannot use wall in periodic dimension E: Cannot use wall in periodic dimension
Self-explanatory. Self-explanatory.
@ -117,7 +121,11 @@ E: Invalid shear direction for fix wall/gran
Self-explanatory. Self-explanatory.
E: Fix wall/gran is incompatible with Pair style E: Cannot wiggle or shear with fix wall/gran/region
UNDOCUMENTED
U: Fix wall/gran is incompatible with Pair style
Must use a granular pair style to define the parameters needed for Must use a granular pair style to define the parameters needed for
this fix. this fix.

30
src/GRANULAR/fix_wall_gran_region.h
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@ -71,33 +71,49 @@ class FixWallGranRegion : public FixWallGran {
/* ERROR/WARNING messages: /* ERROR/WARNING messages:
E: Illegal ... command E: Region ID for fix wall/gran/region does not exist
UNDOCUMENTED
W: Region properties for region %s changed between runs, resetting its motion
UNDOCUMENTED
W: Region properties for region %s are inconsistent with restart file, resetting its motion
UNDOCUMENTED
E: Too many wall/gran/region contacts for one particle
UNDOCUMENTED
U: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line. command-line option when running LAMMPS to see the offending line.
E: Fix wall/gran requires atom style sphere U: Fix wall/gran requires atom style sphere
Self-explanatory. Self-explanatory.
E: Cannot use wall in periodic dimension U: Cannot use wall in periodic dimension
Self-explanatory. Self-explanatory.
E: Cannot wiggle and shear fix wall/gran U: Cannot wiggle and shear fix wall/gran
Cannot specify both options at the same time. Cannot specify both options at the same time.
E: Invalid wiggle direction for fix wall/gran U: Invalid wiggle direction for fix wall/gran
Self-explanatory. Self-explanatory.
E: Invalid shear direction for fix wall/gran U: Invalid shear direction for fix wall/gran
Self-explanatory. Self-explanatory.
E: Fix wall/gran is incompatible with Pair style U: Fix wall/gran is incompatible with Pair style
Must use a granular pair style to define the parameters needed for Must use a granular pair style to define the parameters needed for
this fix. this fix.

8
src/GRANULAR/pair_gran_hooke_history.h
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@ -90,12 +90,16 @@ E: Pair granular requires ghost atoms store velocity
Use the comm_modify vel yes command to enable this. Use the comm_modify vel yes command to enable this.
E: Pair granular with shear history requires newton pair off E: Could not find pair fix neigh history ID
UNDOCUMENTED
U: Pair granular with shear history requires newton pair off
This is a current restriction of the implementation of pair This is a current restriction of the implementation of pair
granular styles with history. granular styles with history.
E: Could not find pair fix ID U: Could not find pair fix ID
A fix is created internally by the pair style to store shear A fix is created internally by the pair style to store shear
history information. You cannot delete it. history information. You cannot delete it.

32
src/KIM/pair_kim.h
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@ -197,24 +197,40 @@ E: Unknown unit_style
Self-explanatory. Check the input script or data file. Self-explanatory. Check the input script or data file.
W: KIM Model does not provide 'energy'; Potential energy will be zero W: KIM Model does not provide `energy'; Potential energy will be zero
Self-explanatory. UNDOCUMENTED
W: KIM Model does not provide 'forces'; Forces will be zero W: KIM Model does not provide `forces'; Forces will be zero
Self-explanatory. UNDOCUMENTED
W: KIM Model does not provide 'particleEnergy'; energy per atom will be zero W: KIM Model does not provide `particleEnergy'; energy per atom will be zero
Self-explanatory. UNDOCUMENTED
W: KIM Model does not provide 'particleVirial'; virial per atom will be zero W: KIM Model does not provide `particleVirial'; virial per atom will be zero
Self-explanatory. UNDOCUMENTED
E: Test_descriptor_string already allocated E: Test_descriptor_string already allocated
This is an internal error. Contact the developers. This is an internal error. Contact the developers.
U: KIM Model does not provide 'energy'; Potential energy will be zero
Self-explanatory.
U: KIM Model does not provide 'forces'; Forces will be zero
Self-explanatory.
U: KIM Model does not provide 'particleEnergy'; energy per atom will be zero
Self-explanatory.
U: KIM Model does not provide 'particleVirial'; virial per atom will be zero
Self-explanatory.
*/ */

10
src/KOKKOS/atom_vec_hybrid_kokkos.h
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@ -154,7 +154,15 @@ E: Per-processor system is too big
The number of owned atoms plus ghost atoms on a single The number of owned atoms plus ghost atoms on a single
processor must fit in 32-bit integer. processor must fit in 32-bit integer.
E: Invalid atom type in Atoms section of data file E: AtomVecHybridKokkos doesn't yet support threaded comm
UNDOCUMENTED
E: Invalid atom h_type in Atoms section of data file
UNDOCUMENTED
U: Invalid atom type in Atoms section of data file
Atom types must range from 1 to specified # of types. Atom types must range from 1 to specified # of types.

6
src/KOKKOS/improper_class2_kokkos.h
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@ -107,7 +107,11 @@ class ImproperClass2Kokkos : public ImproperClass2 {
/* ERROR/WARNING messages: /* ERROR/WARNING messages:
W: Dihedral problem W: Improper problem
UNDOCUMENTED
U: Dihedral problem
Conformation of the 4 listed dihedral atoms is extreme; you may want Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry. to check your simulation geometry.

2
src/KOKKOS/kokkos.h
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@ -67,7 +67,7 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line. command-line option when running LAMMPS to see the offending line.
E: Must use Kokkos half/thread or full neighbor list with threads or GPUs U: Must use Kokkos half/thread or full neighbor list with threads or GPUs
Using Kokkos half-neighbor lists with threading is not allowed. Using Kokkos half-neighbor lists with threading is not allowed.

62
src/KOKKOS/pair_table_kokkos.h
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@ -187,14 +187,6 @@ class PairTableKokkos : public PairTable {
/* ERROR/WARNING messages: /* ERROR/WARNING messages:
E: Pair distance < table inner cutoff
Two atoms are closer together than the pairwise table allows.
E: Pair distance > table outer cutoff
Two atoms are further apart than the pairwise table allows.
E: Illegal ... command E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the Self-explanatory. Check the input script syntax and compare to the
@ -209,54 +201,62 @@ E: Illegal number of pair table entries
There must be at least 2 table entries. There must be at least 2 table entries.
E: Invalid pair table length
Length of read-in pair table is invalid
E: Invalid pair table cutoff
Cutoffs in pair_coeff command are not valid with read-in pair table.
E: Bitmapped table in file does not match requested table
Setting for bitmapped table in pair_coeff command must match table
in file exactly.
E: All pair coeffs are not set E: All pair coeffs are not set
All pair coefficients must be set in the data file or by the All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation. pair_coeff command before running a simulation.
E: Cannot open file %s E: Cannot use chosen neighbor list style with lj/cut/kk
That style is not supported by Kokkos.
U: Pair distance < table inner cutoff
Two atoms are closer together than the pairwise table allows.
U: Pair distance > table outer cutoff
Two atoms are further apart than the pairwise table allows.
U: Invalid pair table length
Length of read-in pair table is invalid
U: Invalid pair table cutoff
Cutoffs in pair_coeff command are not valid with read-in pair table.
U: Bitmapped table in file does not match requested table
Setting for bitmapped table in pair_coeff command must match table
in file exactly.
U: Cannot open file %s
The specified file cannot be opened. Check that the path and name are 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 correct. If the file is a compressed file, also check that the gzip
executable can be found and run. executable can be found and run.
E: Did not find keyword in table file U: Did not find keyword in table file
Keyword used in pair_coeff command was not found in table file. Keyword used in pair_coeff command was not found in table file.
E: Bitmapped table is incorrect length in table file U: Bitmapped table is incorrect length in table file
Number of table entries is not a correct power of 2. Number of table entries is not a correct power of 2.
E: Invalid keyword in pair table parameters U: Invalid keyword in pair table parameters
Keyword used in list of table parameters is not recognized. Keyword used in list of table parameters is not recognized.
E: Pair table parameters did not set N U: Pair table parameters did not set N
List of pair table parameters must include N setting. List of pair table parameters must include N setting.
E: Pair table cutoffs must all be equal to use with KSpace U: Pair table cutoffs must all be equal to use with KSpace
When using pair style table with a long-range KSpace solver, the When using pair style table with a long-range KSpace solver, the
cutoffs for all atom type pairs must all be the same, since the cutoffs for all atom type pairs must all be the same, since the
long-range solver starts at that cutoff. long-range solver starts at that cutoff.
E: Cannot use chosen neighbor list style with lj/cut/kk
That style is not supported by Kokkos.
*/ */

20
src/KOKKOS/pair_yukawa_kokkos.h
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@ -129,18 +129,22 @@ class PairYukawaKokkos : public PairYukawa {
/* ERROR/WARNING messages: /* ERROR/WARNING messages:
E: Illegal ... command E: Cannot use Kokkos pair style with rRESPA inner/middle
Self-explanatory. Check the input script syntax and compare to the UNDOCUMENTED
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: Cannot use chosen neighbor list style with yukawa/kk E: Cannot use chosen neighbor list style with yukawa/kk
That style is not supported by Kokkos. That style is not supported by Kokkos.
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.
U: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
*/ */

8
src/KOKKOS/pair_zbl_kokkos.h
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@ -110,4 +110,12 @@ class PairZBLKokkos : public PairZBL {
/* ERROR/WARNING messages: /* ERROR/WARNING messages:
E: Cannot use Kokkos pair style with rRESPA inner/middle
UNDOCUMENTED
E: Cannot use chosen neighbor list style with lj/cut/kk
UNDOCUMENTED
*/ */

70
src/KOKKOS/pppm_kokkos.h
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@ -432,9 +432,9 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line. command-line option when running LAMMPS to see the offending line.
E: Cannot (yet) use PPPM with triclinic box and kspace_modify diff ad E: Cannot (yet) use PPPM Kokkos with 'kspace_modify diff ad'
This feature is not yet supported. UNDOCUMENTED
E: Cannot (yet) use PPPM with triclinic box and slab correction E: Cannot (yet) use PPPM with triclinic box and slab correction
@ -449,9 +449,9 @@ E: PPPM can only currently be used with comm_style brick
This is a current restriction in LAMMPS. This is a current restriction in LAMMPS.
E: Kspace style requires atom attribute q E: Kspace style requires atomKK attribute q
The atom style defined does not have these attributes. UNDOCUMENTED
E: Cannot use nonperiodic boundaries with PPPM E: Cannot use nonperiodic boundaries with PPPM
@ -473,26 +473,9 @@ E: KSpace style is incompatible with Pair style
Setting a kspace style requires that a pair style with matching Setting a kspace style requires that a pair style with matching
long-range Coulombic or dispersion components be used. long-range Coulombic or dispersion components be used.
E: Pair style is incompatible with TIP4P KSpace style E: Cannot (yet) use PPPM Kokkos TIP4P
The pair style does not have the requires TIP4P settings. UNDOCUMENTED
E: Bond and angle potentials must be defined for TIP4P
Cannot use TIP4P pair potential unless bond and angle potentials
are defined.
E: Bad TIP4P angle type for PPPM/TIP4P
Specified angle type is not valid.
E: Bad TIP4P bond type for PPPM/TIP4P
Specified bond type is not valid.
E: Cannot (yet) use PPPM with triclinic box and TIP4P
This feature is not yet supported.
W: Reducing PPPM order b/c stencil extends beyond nearest neighbor processor W: Reducing PPPM order b/c stencil extends beyond nearest neighbor processor
@ -512,11 +495,9 @@ E: KSpace accuracy must be > 0
The kspace accuracy designated in the input must be greater than zero. The kspace accuracy designated in the input must be greater than zero.
E: Could not compute grid size E: Must use 'kspace_modify gewald' for uncharged system
The code is unable to compute a grid size consistent with the desired UNDOCUMENTED
accuracy. This error should not occur for typical problems. Please
send an email to the developers.
E: PPPM grid is too large E: PPPM grid is too large
@ -550,4 +531,39 @@ outside a processor's sub-domain or even the entire simulation box.
This indicates bad physics, e.g. due to highly overlapping atoms, too This indicates bad physics, e.g. due to highly overlapping atoms, too
large a timestep, etc. large a timestep, etc.
U: Cannot (yet) use PPPM with triclinic box and kspace_modify diff ad
This feature is not yet supported.
U: Kspace style requires atom attribute q
The atom style defined does not have these attributes.
U: Pair style is incompatible with TIP4P KSpace style
The pair style does not have the requires TIP4P settings.
U: Bond and angle potentials must be defined for TIP4P
Cannot use TIP4P pair potential unless bond and angle potentials
are defined.
U: Bad TIP4P angle type for PPPM/TIP4P
Specified angle type is not valid.
U: Bad TIP4P bond type for PPPM/TIP4P
Specified bond type is not valid.
U: Cannot (yet) use PPPM with triclinic box and TIP4P
This feature is not yet supported.
U: Could not compute grid size
The code is unable to compute a grid size consistent with the desired
accuracy. This error should not occur for typical problems. Please
send an email to the developers.
*/ */

4
src/KSPACE/ewald.h
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@ -122,6 +122,10 @@ E: KSpace accuracy must be > 0
The kspace accuracy designated in the input must be greater than zero. The kspace accuracy designated in the input must be greater than zero.
E: Must use 'kspace_modify gewald' for uncharged system
UNDOCUMENTED
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. This option is not yet supported.

8
src/KSPACE/ewald_disp.h
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@ -146,6 +146,14 @@ W: System is not charge neutral, net charge = %g
The total charge on all atoms on the system is not 0.0. The total charge on all atoms on the system is not 0.0.
For some KSpace solvers this is only a warning. For some KSpace solvers this is only a warning.
E: KSpace accuracy must be > 0
UNDOCUMENTED
E: Must use 'kspace_modify gewald' for uncharged system
UNDOCUMENTED
W: Ewald/disp Newton solver failed, using old method to estimate g_ewald W: Ewald/disp Newton solver failed, using old method to estimate g_ewald
Self-explanatory. Choosing a different cutoff value may help. Self-explanatory. Choosing a different cutoff value may help.

8
src/KSPACE/pair_buck_long_coul_long.h
View File

@ -101,9 +101,9 @@ E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file. Self-explanatory. Check the input script or data file.
E: Pair style buck/long/coul/long requires atom attribute q E: Invoking coulombic in pair style buck/long/coul/long requires atom attribute q
The atom style defined does not have this attribute. UNDOCUMENTED
E: Pair style requires a KSpace style E: Pair style requires a KSpace style
@ -119,4 +119,8 @@ E: Pair cutoff < Respa interior cutoff
One or more pairwise cutoffs are too short to use with the specified One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs. rRESPA cutoffs.
U: Pair style buck/long/coul/long requires atom attribute q
The atom style defined does not have this attribute.
*/ */

8
src/KSPACE/pair_lj_long_coul_long.h
View File

@ -97,9 +97,9 @@ E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file. Self-explanatory. Check the input script or data file.
E: Invoking coulombic in pair style lj/coul requires atom attribute q E: Invoking coulombic in pair style lj/long/coul/long requires atom attribute q
The atom style defined does not have this attribute. UNDOCUMENTED
E: Pair style requires a KSpace style E: Pair style requires a KSpace style
@ -110,4 +110,8 @@ E: Pair cutoff < Respa interior cutoff
One or more pairwise cutoffs are too short to use with the specified One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs. rRESPA cutoffs.
U: Invoking coulombic in pair style lj/coul requires atom attribute q
The atom style defined does not have this attribute.
*/ */

16
src/KSPACE/pppm.h
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@ -209,6 +209,10 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line. command-line option when running LAMMPS to see the offending line.
E: Must redefine kspace_style after changing to triclinic box
UNDOCUMENTED
E: Cannot (yet) use PPPM with triclinic box and kspace_modify diff ad E: Cannot (yet) use PPPM with triclinic box and kspace_modify diff ad
This feature is not yet supported. This feature is not yet supported.
@ -267,10 +271,6 @@ E: Bad TIP4P bond type for PPPM/TIP4P
Specified bond type is not valid. Specified bond type is not valid.
E: Cannot (yet) use PPPM with triclinic box and TIP4P
This feature is not yet supported.
W: Reducing PPPM order b/c stencil extends beyond nearest neighbor processor W: Reducing PPPM order b/c stencil extends beyond nearest neighbor processor
This may lead to a larger grid than desired. See the kspace_modify overlap This may lead to a larger grid than desired. See the kspace_modify overlap
@ -289,6 +289,10 @@ E: KSpace accuracy must be > 0
The kspace accuracy designated in the input must be greater than zero. The kspace accuracy designated in the input must be greater than zero.
E: Must use kspace_modify gewald for uncharged system
UNDOCUMENTED
E: Could not compute grid size E: Could not compute grid size
The code is unable to compute a grid size consistent with the desired The code is unable to compute a grid size consistent with the desired
@ -335,4 +339,8 @@ E: Cannot (yet) use kspace_modify diff ad with compute group/group
This option is not yet supported. This option is not yet supported.
U: Cannot (yet) use PPPM with triclinic box and TIP4P
This feature is not yet supported.
*/ */

44
src/LATTE/fix_latte.h
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@ -64,10 +64,54 @@ class FixLatte : public Fix {
/* ERROR/WARNING messages: /* ERROR/WARNING messages:
E: Must use units metal with fix latte command
UNDOCUMENTED
E: Fix latte currently runs only in serial
UNDOCUMENTED
E: LAMMPS is linked against incompatible LATTE library
UNDOCUMENTED
E: Illegal ... command E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line. command-line option when running LAMMPS to see the offending line.
E: Fix latte does not yet support a LAMMPS calculation of a Coulomb potential
UNDOCUMENTED
E: Could not find fix latte compute ID
UNDOCUMENTED
E: Fix latte compute ID does not compute pe/atom
UNDOCUMENTED
E: Fix latte requires 3d problem
UNDOCUMENTED
E: Fix latte cannot compute Coulomb potential
UNDOCUMENTED
E: Fix latte requires 3d simulation
UNDOCUMENTED
W: Fix latte should come after all other integration fixes
UNDOCUMENTED
E: Internal LATTE problem
UNDOCUMENTED
*/ */

4
src/MANYBODY/pair_bop.h
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@ -286,4 +286,8 @@ E: Incorrect table format check for element types
Self-explanatory. Self-explanatory.
E: Unsupported BOP potential file format
UNDOCUMENTED
*/ */

4
src/MANYBODY/pair_eam.h
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@ -134,4 +134,8 @@ E: Cannot open EAM potential file %s
The specified EAM potential file cannot be opened. Check that the The specified EAM potential file cannot be opened. Check that the
path and name are correct. path and name are correct.
E: Invalid EAM potential file
UNDOCUMENTED
*/ */

4
src/MANYBODY/pair_eam_alloy.h
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@ -62,4 +62,8 @@ E: Incorrect element names in EAM potential file
The element names in the EAM file do not match those requested. The element names in the EAM file do not match those requested.
E: Invalid EAM potential file
UNDOCUMENTED
*/ */

4
src/MANYBODY/pair_eam_fs.h
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@ -62,4 +62,8 @@ E: Incorrect element names in EAM potential file
The element names in the EAM file do not match those requested. The element names in the EAM file do not match those requested.
E: Invalid EAM potential file
UNDOCUMENTED
*/ */

3
src/MANYBODY/pair_gw.cpp
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@ -521,7 +521,8 @@ void PairGW::setup_params()
for (m = 0; m < nparams; m++) { for (m = 0; m < nparams; m++) {
if (i == params[m].ielement && j == params[m].jelement && if (i == params[m].ielement && j == params[m].jelement &&
k == params[m].kelement) { k == params[m].kelement) {
if (n >= 0) error->all(FLERR,"Potential file has duplicate entry"); if (n >= 0)
error->all(FLERR,"Potential file has duplicate entry");
n = m; n = m;
} }
} }

6
src/MANYBODY/pair_gw.h
View File

@ -185,12 +185,10 @@ invalid.
E: Potential file has duplicate entry E: Potential file has duplicate entry
The potential file for a SW or GW potential has more than The potential file has more than one entry for the same element.
one entry for the same 3 ordered elements.
E: Potential file is missing an entry E: Potential file is missing an entry
The potential file for a SW or GW potential does not have a The potential file does not have a needed entry.
needed entry.
*/ */

8
src/MANYBODY/pair_gw_zbl.h
View File

@ -51,9 +51,9 @@ class PairGWZBL : public PairGW {
/* ERROR/WARNING messages: /* ERROR/WARNING messages:
E: Pair GW/zbl requires metal or real units E: Pair gw/zbl requires metal or real units
This is a current restriction of this pair potential. UNDOCUMENTED
E: Cannot open GW potential file %s E: Cannot open GW potential file %s
@ -69,4 +69,8 @@ E: Illegal GW parameter
One or more of the coefficients defined in the potential file is One or more of the coefficients defined in the potential file is
invalid. invalid.
U: Pair GW/zbl requires metal or real units
This is a current restriction of this pair potential.
*/ */

8
src/MANYBODY/pair_polymorphic.h
View File

@ -358,4 +358,12 @@ E: Element not defined in potential file
The specified element is not in the potential file. The specified element is not in the potential file.
E: Potential file incompatible with this pair style version
UNDOCUMENTED
E: Error reading potential file header
UNDOCUMENTED
*/ */

4
src/MANYBODY/pair_tersoff_mod_c.h
View File

@ -55,11 +55,11 @@ E: Illegal Tersoff parameter
One or more of the coefficients defined in the potential file is One or more of the coefficients defined in the potential file is
invalid. invalid.
E: Potential file has duplicate entry U: Potential file has duplicate entry
The potential file has more than one entry for the same element. The potential file has more than one entry for the same element.
E: Potential file is missing an entry U: Potential file is missing an entry
The potential file does not have a needed entry. The potential file does not have a needed entry.

22
src/MANYBODY/pair_vashishta_table.h
View File

@ -57,43 +57,47 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line. command-line option when running LAMMPS to see the offending line.
E: Incorrect args for pair coefficients E: Illegal inner cutoff for tabulation
UNDOCUMENTED
U: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file. Self-explanatory. Check the input script or data file.
E: Pair style Vashishta requires atom IDs U: Pair style Vashishta requires atom IDs
This is a requirement to use the Vashishta potential. This is a requirement to use the Vashishta potential.
E: Pair style Vashishta requires newton pair on U: Pair style Vashishta requires newton pair on
See the newton command. This is a restriction to use the Vashishta See the newton command. This is a restriction to use the Vashishta
potential. potential.
E: All pair coeffs are not set U: All pair coeffs are not set
All pair coefficients must be set in the data file or by the All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation. pair_coeff command before running a simulation.
E: Cannot open Vashishta potential file %s U: Cannot open Vashishta potential file %s
The specified Vashishta potential file cannot be opened. Check that the path The specified Vashishta potential file cannot be opened. Check that the path
and name are correct. and name are correct.
E: Incorrect format in Vashishta potential file U: Incorrect format in Vashishta potential file
Incorrect number of words per line in the potential file. Incorrect number of words per line in the potential file.
E: Illegal Vashishta parameter U: Illegal Vashishta parameter
One or more of the coefficients defined in the potential file is One or more of the coefficients defined in the potential file is
invalid. invalid.
E: Potential file has duplicate entry U: Potential file has duplicate entry
The potential file has more than one entry for the same element. The potential file has more than one entry for the same element.
E: Potential file is missing an entry U: Potential file is missing an entry
The potential file does not have a needed entry. The potential file does not have a needed entry.

58
src/MC/fix_gcmc.h
View File

@ -197,10 +197,26 @@ E: Fix gcmc atom has charge, but atom style does not
Self-explanatory. Self-explanatory.
E: Cannot use fix gcmc rigid and not molecule
UNDOCUMENTED
E: Cannot use fix gcmc shake and not molecule E: Cannot use fix gcmc shake and not molecule
Self-explanatory. Self-explanatory.
E: Cannot use fix gcmc rigid and shake
UNDOCUMENTED
E: Cannot use fix gcmc rigid with MC moves
UNDOCUMENTED
E: Cannot use fix gcmc shake with MC moves
UNDOCUMENTED
E: Molecule template ID for fix gcmc does not exist E: Molecule template ID for fix gcmc does not exist
Self-explanatory. Self-explanatory.
@ -222,17 +238,6 @@ included one or more of the following: kspace, a hybrid
pair style, an eam pair style, tail correction, pair style, an eam pair style, tail correction,
or no "single" function for the pair style. or no "single" function for the pair style.
W: Energy of old configuration in fix gcmc is > MAXENERGYTEST.
This probably means that a pair of atoms are closer than the
overlap cutoff distance for keyword overlap_cutoff.
W: Fix gcmc is being applied to the default group all
This is allowed, but it will result in Monte Carlo moves
being performed on all the atoms in the system, which is
often not what is intended.
E: Invalid atom type in fix gcmc command E: Invalid atom type in fix gcmc command
The atom type specified in the gcmc command does not exist. The atom type specified in the gcmc command does not exist.
@ -256,6 +261,14 @@ Should not choose the gcmc molecule feature if no molecules are being
simulated. The general molecule flag is off, but gcmc's molecule flag simulated. The general molecule flag is off, but gcmc's molecule flag
is on. is on.
E: Fix gcmc rigid fix does not exist
UNDOCUMENTED
E: Fix gcmc and fix rigid/small not using same molecule template ID
UNDOCUMENTED
E: Fix gcmc shake fix does not exist E: Fix gcmc shake fix does not exist
Self-explanatory. Self-explanatory.
@ -264,10 +277,6 @@ E: Fix gcmc and fix shake not using same molecule template ID
Self-explanatory. Self-explanatory.
E: Fix gcmc can not currently be used with fix rigid or fix rigid/small
Self-explanatory.
E: Cannot use fix gcmc in a 2d simulation E: Cannot use fix gcmc in a 2d simulation
Fix gcmc is set up to run in 3d only. No 2d simulations with fix gcmc Fix gcmc is set up to run in 3d only. No 2d simulations with fix gcmc
@ -291,10 +300,25 @@ E: Cannot do GCMC on atoms in atom_modify first group
This is a restriction due to the way atoms are organized in a list to This is a restriction due to the way atoms are organized in a list to
enable the atom_modify first command. enable the atom_modify first command.
W: Fix gcmc is being applied to the default group all
This is allowed, but it will result in Monte Carlo moves
being performed on all the atoms in the system, which is
often not what is intended.
E: Could not find specified fix gcmc group ID E: Could not find specified fix gcmc group ID
Self-explanatory. Self-explanatory.
E: fix gcmc does currently not support full_energy option with molecules on more than 1 MPI process.
UNDOCUMENTED
W: Energy of old configuration in fix gcmc is > MAXENERGYTEST.
This probably means that a pair of atoms are closer than the
overlap cutoff distance for keyword overlap_cutoff.
E: Fix gcmc put atom outside box E: Fix gcmc put atom outside box
This should not normally happen. Contact the developers. This should not normally happen. Contact the developers.
@ -311,4 +335,8 @@ E: Too many total atoms
See the setting for bigint in the src/lmptype.h file. See the setting for bigint in the src/lmptype.h file.
U: Fix gcmc can not currently be used with fix rigid or fix rigid/small
Self-explanatory.
*/ */

4
src/MEAM/pair_meam.h
View File

@ -106,6 +106,10 @@ class PairMEAM : public Pair {
/* ERROR/WARNING messages: /* ERROR/WARNING messages:
W: The pair_style meam command is unsupported. Please use pair_style meam/c instead
UNDOCUMENTED
E: MEAM library error %d E: MEAM library error %d
A call to the MEAM Fortran library returned an error. A call to the MEAM Fortran library returned an error.

12
src/MISC/fix_deposit.h
View File

@ -137,9 +137,9 @@ E: Region ID for fix deposit does not exist
Self-explanatory. Self-explanatory.
E: Fix pour rigid fix does not exist E: Fix deposit rigid fix does not exist
Self-explanatory. UNDOCUMENTED
E: Fix deposit and fix rigid/small not using same molecule template ID E: Fix deposit and fix rigid/small not using same molecule template ID
@ -159,6 +159,10 @@ This test is performed for finite size particles with a diameter, not
for point particles. The near setting is smaller than the particle for point particles. The near setting is smaller than the particle
diameter which can lead to overlaps. diameter which can lead to overlaps.
E: Unknown particle distribution in fix deposit
UNDOCUMENTED
W: Particle deposition was unsuccessful W: Particle deposition was unsuccessful
The fix deposit command was not able to insert as many atoms as The fix deposit command was not able to insert as many atoms as
@ -177,4 +181,8 @@ E: Molecule template ID for fix deposit does not exist
Self-explanatory. Self-explanatory.
U: Fix pour rigid fix does not exist
Self-explanatory.
*/ */

4
src/MOLECULE/angle_table.h
View File

@ -117,4 +117,8 @@ E: Angle table parameters did not set N
List of angle table parameters must include N setting. List of angle table parameters must include N setting.
E: Illegal angle in angle style table
UNDOCUMENTED
*/ */

24
src/MOLECULE/bond_table.h
View File

@ -110,6 +110,18 @@ E: Did not find keyword in table file
Keyword used in pair_coeff command was not found in table file. Keyword used in pair_coeff command was not found in table file.
E: Premature end of file in bond table
UNDOCUMENTED
W: %d of %d force values in table are inconsistent with -dE/dr.\n Should only be flagged at inflection points
UNDOCUMENTED
W: %d of %d lines in table were incomplete or could not be parsed completely
UNDOCUMENTED
E: Invalid keyword in bond table parameters E: Invalid keyword in bond table parameters
Self-explanatory. Self-explanatory.
@ -118,4 +130,16 @@ E: Bond table parameters did not set N
List of bond table parameters must include N setting. List of bond table parameters must include N setting.
E: Illegal bond in bond style table
UNDOCUMENTED
E: Bond length < table inner cutoff: type %d length %g
UNDOCUMENTED
E: Bond length > table outer cutoff: type %d length %g
UNDOCUMENTED
*/ */

12
src/MOLECULE/dihedral_charmm.h
View File

@ -69,6 +69,18 @@ E: Incorrect weight arg for dihedral coefficients
Self-explanatory. Check the input script or data file. Self-explanatory. Check the input script or data file.
E: Dihedral style charmm must be set to same r-RESPA level as 'pair'
UNDOCUMENTED
E: Dihedral style charmm must be set to same r-RESPA level as 'outer'
UNDOCUMENTED
E: Must use 'special_bonds charmm' with dihedral style charmm for use with CHARMM pair styles
UNDOCUMENTED
E: Dihedral charmm is incompatible with Pair style E: Dihedral charmm is incompatible with Pair style
Dihedral style charmm must be used with a pair style charmm Dihedral style charmm must be used with a pair style charmm

12
src/MOLECULE/dihedral_charmmfsw.h
View File

@ -73,6 +73,18 @@ E: Incorrect weight arg for dihedral coefficients
Self-explanatory. Check the input script or data file. Self-explanatory. Check the input script or data file.
E: Dihedral style charmmfsw must be set to same r-RESPA level as 'pair'
UNDOCUMENTED
E: Dihedral style charmmfsw must be set to same r-RESPA level as 'outer'
UNDOCUMENTED
E: Must use 'special_bonds charmm' with dihedral style charmm for use with CHARMM pair styles
UNDOCUMENTED
E: Dihedral charmmfsw is incompatible with Pair style E: Dihedral charmmfsw is incompatible with Pair style
Dihedral style charmmfsw must be used with a pair style charmm Dihedral style charmmfsw must be used with a pair style charmm

36
src/MOLECULE/fix_cmap.h
View File

@ -128,3 +128,39 @@ class FixCMAP : public Fix {
#endif #endif
#endif #endif
/* ERROR/WARNING messages:
E: Illegal ... command
UNDOCUMENTED
E: CMAP atoms %d %d %d %d %d missing on proc %d at step %ld
UNDOCUMENTED
E: Invalid CMAP crossterm_type
UNDOCUMENTED
E: Cannot open fix cmap file %s
UNDOCUMENTED
E: CMAP: atan2 function cannot take 2 zero arguments
UNDOCUMENTED
E: Invalid read data header line for fix cmap
UNDOCUMENTED
E: Incorrect %s format in data file
UNDOCUMENTED
E: Too many CMAP crossterms for one atom
UNDOCUMENTED
*/

7
src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h
View File

@ -80,9 +80,12 @@ E: Pair style lj/charmmfsw/coul/charmmfsh requires atom attribute q
The atom style defined does not have these attributes. The atom style defined does not have these attributes.
E: Pair inner cutoff >= Pair outer cutoff E: Pair inner lj cutoff >= Pair outer lj cutoff
UNDOCUMENTED
U: Pair inner cutoff >= Pair outer cutoff
The specified cutoffs for the pair style are inconsistent. The specified cutoffs for the pair style are inconsistent.
*/ */

10
src/MPIIO/dump_custom_mpiio.h
View File

@ -79,10 +79,9 @@ E: Too much per-proc info for dump
Number of local atoms times number of columns must fit in a 32-bit Number of local atoms times number of columns must fit in a 32-bit
integer for dump. integer for dump.
E: Dump_modify format string is too short E: Dump_modify format line is too short
There are more fields to be dumped in a line of output than your UNDOCUMENTED
format string specifies.
E: Could not find dump custom compute ID E: Could not find dump custom compute ID
@ -105,4 +104,9 @@ E: Region ID for dump custom does not exist
Self-explanatory. Self-explanatory.
U: Dump_modify format string is too short
There are more fields to be dumped in a line of output than your
format string specifies.
*/ */

32
src/MSCG/fix_mscg.h
View File

@ -59,19 +59,29 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line. command-line option when running LAMMPS to see the offending line.
E: Fix mscg does not yet support mpi E: Fix mscg does not yet support parallel use via MPI
Self-explanatory. UNDOCUMENTED
E: Fix mscg must be used with 32-bit atom IDs
UNDOCUMENTED
E: Fix mscg does not yet support triclinic geometries E: Fix mscg does not yet support triclinic geometries
Self-explanatory. Self-explanatory.
E: Bond/Angle/Dihedral list overflow, boost fix_mscg max E: Bond list overflow, boost fix_mscg max
A site has more bond/angle/dihedral partners that the maximum and UNDOCUMENTED
has overflowed the bond/angle/dihedral partners list. Increase the
corresponding fix_mscg max arg. E: Angle list overflow, boost fix_mscg max
UNDOCUMENTED
E: Dihedral list overflow, boost fix_mscg max
UNDOCUMENTED
W: Fix mscg n_frames is inconsistent with control.in W: Fix mscg n_frames is inconsistent with control.in
@ -87,4 +97,14 @@ that should be a divisor of the number of frames processed by the
fix mscg command. If not, the fix will still run, but some frames may fix mscg command. If not, the fix will still run, but some frames may
not be included in the MSCG calculations. not be included in the MSCG calculations.
U: Fix mscg does not yet support mpi
Self-explanatory.
U: Bond/Angle/Dihedral list overflow, boost fix_mscg max
A site has more bond/angle/dihedral partners that the maximum and
has overflowed the bond/angle/dihedral partners list. Increase the
corresponding fix_mscg max arg.
*/ */

12
src/PYTHON/fix_python_invoke.h
View File

@ -51,4 +51,16 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line. command-line option when running LAMMPS to see the offending line.
E: Unsupported callback name for fix python/invoke
UNDOCUMENTED
E: Could not initialize embedded Python
UNDOCUMENTED
E: Could not find Python function
UNDOCUMENTED
*/ */

42
src/PYTHON/fix_python_move.h
View File

@ -58,7 +58,47 @@ class FixPythonMove : public Fix {
/* ERROR/WARNING messages: /* ERROR/WARNING messages:
E: Illegal ... command E: Fix python/integrate requires fully qualified class name
UNDOCUMENTED
E: Loading python integrator module failure
UNDOCUMENTED
E: Could not find integrator class in module'
UNDOCUMENTED
E: Could not instantiate instance of integrator class'
UNDOCUMENTED
E: Could not find 'init' method'
UNDOCUMENTED
E: Could not find 'initial_integrate' method'
UNDOCUMENTED
E: Could not find 'final_integrate' method'
UNDOCUMENTED
E: Could not find 'initial_integrate_respa' method'
UNDOCUMENTED
E: Could not find 'final_integrate_respa' method'
UNDOCUMENTED
E: Could not find 'reset_dt' method'
UNDOCUMENTED
U: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a documentation for the command. You can use -echo screen as a

78
src/PYTHON/pair_python.h
View File

@ -59,6 +59,30 @@ class PairPython : public Pair {
/* ERROR/WARNING messages: /* ERROR/WARNING messages:
E: Could not find 'compute_force' method'
UNDOCUMENTED
E: Python 'compute_force' is not callable
UNDOCUMENTED
E: Could not find 'compute_energy' method'
UNDOCUMENTED
E: Python 'compute_energy' is not callable
UNDOCUMENTED
E: Could not create tuple for 'compute' function arguments
UNDOCUMENTED
E: Calling 'compute_force' function failed
UNDOCUMENTED
E: Illegal ... command E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the Self-explanatory. Check the input script syntax and compare to the
@ -69,7 +93,59 @@ E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file. Self-explanatory. Check the input script or data file.
E: Pair cutoff < Respa interior cutoff E: Python pair style requires fully qualified class name
UNDOCUMENTED
E: Loading python pair style module failure
UNDOCUMENTED
E: Could not find pair style class in module'
UNDOCUMENTED
E: Could not instantiate instance of pair style class'
UNDOCUMENTED
E: Could not find 'check_units' method'
UNDOCUMENTED
E: Python 'check_units' is not callable
UNDOCUMENTED
E: Could not create tuple for 'check_units' function arguments
UNDOCUMENTED
E: Calling 'check_units' function failed
UNDOCUMENTED
E: Could not find 'map_coeff' method'
UNDOCUMENTED
E: Python 'map_coeff' is not callable
UNDOCUMENTED
E: Could not create tuple for 'map_coeff' function arguments
UNDOCUMENTED
E: Calling 'map_coeff' function failed
UNDOCUMENTED
E: Calling 'compute_energy' function failed
UNDOCUMENTED
U: Pair cutoff < Respa interior cutoff
One or more pairwise cutoffs are too short to use with the specified One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs. rRESPA cutoffs.

26
src/PYTHON/python_impl.h
View File

@ -65,6 +65,10 @@ class PythonImpl : protected Pointers, public PythonInterface {
/* ERROR/WARNING messages: /* ERROR/WARNING messages:
E: Could not initialize embedded Python
The main module in Python was not accessible.
E: Invalid python command E: Invalid python command
Self-explanatory. Check the input script syntax and compare to the Self-explanatory. Check the input script syntax and compare to the
@ -80,14 +84,9 @@ E: Python variable does not match Python function
This matching is defined by the python-style variable and the python This matching is defined by the python-style variable and the python
command. command.
E: Cannot embed Python when also extending Python with LAMMPS E: Could not process Python source command
When running LAMMPS via Python through the LAMMPS library interface UNDOCUMENTED
you cannot also user the input script python command.
E: Could not initialize embedded Python
The main module in Python was not accessible.
E: Could not open Python file E: Could not open Python file
@ -123,10 +122,23 @@ E: Could not evaluate Python function input variable
Self-explanatory. Self-explanatory.
E: Unsupported variable type
UNDOCUMENTED
E: Python function evaluation failed E: Python function evaluation failed
The Python function did not run successfully and/or did not return a The Python function did not run successfully and/or did not return a
value (if it is supposed to return a value). This is probably due to value (if it is supposed to return a value). This is probably due to
some error condition in the function. some error condition in the function.
E: Python command length keyword cannot be used unless output is a string
UNDOCUMENTED
U: Cannot embed Python when also extending Python with LAMMPS
When running LAMMPS via Python through the LAMMPS library interface
you cannot also user the input script python command.
*/ */

4
src/REAX/fix_reax_bonds.h
View File

@ -56,6 +56,10 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line. command-line option when running LAMMPS to see the offending line.
E: Cannot open gzipped file
UNDOCUMENTED
E: Cannot open fix reax/bonds file %s E: Cannot open fix reax/bonds file %s
The output file for the fix reax/bonds command cannot be opened. The output file for the fix reax/bonds command cannot be opened.

8
src/REAX/pair_reax.h
View File

@ -97,9 +97,9 @@ class PairREAX : public Pair {
/* ERROR/WARNING messages: /* ERROR/WARNING messages:
W: pair style reax is now deprecated and will soon be retired. Users should switch to pair_style reax/c W: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead
Self-explanatory. UNDOCUMENTED
E: Reax_defs.h setting for NATDEF is too small E: Reax_defs.h setting for NATDEF is too small
@ -147,4 +147,8 @@ E: Invalid REAX atom type
There is a mis-match between LAMMPS atom types and the elements There is a mis-match between LAMMPS atom types and the elements
listed in the ReaxFF force field file. listed in the ReaxFF force field file.
U: pair style reax is now deprecated and will soon be retired. Users should switch to pair_style reax/c
Self-explanatory.
*/ */

10
src/REPLICA/fix_neb.h
View File

@ -89,7 +89,15 @@ E: Potential energy ID for fix neb does not exist
Self-explanatory. Self-explanatory.
E: Atom count changed in fix neb E: Too many active NEB atoms
UNDOCUMENTED
E: Too many atoms for NEB
UNDOCUMENTED
U: Atom count changed in fix neb
This is not allowed in a NEB calculation. This is not allowed in a NEB calculation.

16
src/REPLICA/neb.h
View File

@ -82,14 +82,6 @@ E: Cannot use NEB with a single replica
Self-explanatory. Self-explanatory.
E: Can only use NEB with 1-processor replicas
This is current restriction for NEB as implemented in LAMMPS.
E: Cannot use NEB with atom_modify sort enabled
This is current restriction for NEB implemented in LAMMPS.
E: Cannot use NEB unless atom map exists E: Cannot use NEB unless atom map exists
Use the atom_modify command to create an atom map. Use the atom_modify command to create an atom map.
@ -134,4 +126,12 @@ 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 correct. If the file is a compressed file, also check that the gzip
executable can be found and run. executable can be found and run.
U: Can only use NEB with 1-processor replicas
This is current restriction for NEB as implemented in LAMMPS.
U: Cannot use NEB with atom_modify sort enabled
This is current restriction for NEB implemented in LAMMPS.
*/ */

10
src/REPLICA/prd.h
View File

@ -136,14 +136,14 @@ E: Cannot use PRD with a time-dependent region defined
PRD alters the timestep in ways that will mess up these regions. PRD alters the timestep in ways that will mess up these regions.
E: Cannot use PRD with atom_modify sort enabled
This is a current restriction of PRD. You must turn off sorting,
which is enabled by default, via the atom_modify command.
E: Too many iterations E: Too many iterations
You must use a number of iterations that fit in a 32-bit integer You must use a number of iterations that fit in a 32-bit integer
for minimization. for minimization.
U: Cannot use PRD with atom_modify sort enabled
This is a current restriction of PRD. You must turn off sorting,
which is enabled by default, via the atom_modify command.
*/ */

14
src/REPLICA/temper.h
View File

@ -80,6 +80,10 @@ E: Tempering fix ID is not defined
The fix ID specified by the temper command does not exist. The fix ID specified by the temper command does not exist.
E: Illegal temperature index
UNDOCUMENTED
E: Invalid frequency in temper command E: Invalid frequency in temper command
Nevery must be > 0. Nevery must be > 0.
@ -89,10 +93,9 @@ E: Non integer # of swaps in temper command
Swap frequency in temper command must evenly divide the total # of Swap frequency in temper command must evenly divide the total # of
timesteps. timesteps.
E: Tempering temperature fix is not valid E: Tempering temperature fix is not supported
The fix specified by the temper command is not one that controls UNDOCUMENTED
temperature (nvt or langevin).
E: Too many timesteps E: Too many timesteps
@ -103,4 +106,9 @@ E: Tempering could not find thermo_pe compute
This compute is created by the thermo command. It must have been This compute is created by the thermo command. It must have been
explicitly deleted by a uncompute command. explicitly deleted by a uncompute command.
U: Tempering temperature fix is not valid
The fix specified by the temper command is not one that controls
temperature (nvt or langevin).
*/ */

18
src/RIGID/compute_rigid_local.h
View File

@ -61,15 +61,27 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line. command-line option when running LAMMPS to see the offending line.
E: Compute bond/local used when bonds are not allowed E: Invalid keyword in compute rigid/local command
UNDOCUMENTED
E: FixRigidSmall ID for compute rigid/local does not exist
UNDOCUMENTED
E: Compute rigid/local does not use fix rigid/small fix
UNDOCUMENTED
U: Compute bond/local used when bonds are not allowed
The atom style does not support bonds. The atom style does not support bonds.
E: Invalid keyword in compute bond/local command U: Invalid keyword in compute bond/local command
Self-explanatory. Self-explanatory.
E: No bond style is defined for compute bond/local U: No bond style is defined for compute bond/local
Self-explanatory. Self-explanatory.

60
src/RIGID/fix_ehex.h
View File

@ -75,27 +75,25 @@ class FixEHEX : public Fix {
/* ERROR/WARNING messages: /* ERROR/WARNING messages:
E: Illegal fix ehex command: wrong number of parameters E: Illegal fix ehex command: wrong number of parameters
Self-explanatory. Check the input script syntax and compare to the UNDOCUMENTED
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Illegal fix ehex command: integer value expected E: Illegal ... command
Self-explanatory. Check the value for nevery. UNDOCUMENTED
E: Region ID for fix ehex does not exist E: Region ID for fix ehex does not exist
Self-explanatory. Self-explanatory.
E: You can only use the keyword 'com' together with the keyword 'constrain' . E: Illegal fix ehex keyword
Self-explanatory. UNDOCUMENTED
E: Illegal fix ehex keyword E: You can only use the keyword 'com' together with the keyword 'constrain'
Self-explanatory. UNDOCUMENTED
E: Fix ehex group has no atoms E: Fix ehex group has no atoms
@ -109,22 +107,48 @@ E: Fix ehex was configured with keyword constrain, but shake/rattle was not defi
The option constrain requires either fix shake or fix rattle which is missing in the input script. The option constrain requires either fix shake or fix rattle which is missing in the input script.
E: Fix heat kinetic energy went negative E: Fix ehex kinetic energy went negative
This will cause the velocity rescaling about to be performed by fix UNDOCUMENTED
heat to be invalid.
E: Fix heat kinetic energy of an atom went negative
This will cause the velocity rescaling about to be performed by fix
heat to be invalid.
E: Internal error: shake_flag[m] has to be between 1 and 4 for m in nlist E: Internal error: shake_flag[m] has to be between 1 and 4 for m in nlist
Contact developers. Contact developers.
E: Fix ehex shake cluster has almost zero mass.
UNDOCUMENTED
E: Fix ehex error mass of region is close to zero E: Fix ehex error mass of region is close to zero
Check your configuration. Check your configuration.
U: Illegal fix ehex command: wrong number of parameters
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.
U: Illegal fix ehex command: integer value expected
Self-explanatory. Check the value for nevery.
U: You can only use the keyword 'com' together with the keyword 'constrain' .
Self-explanatory.
U: Illegal fix ehex keyword
Self-explanatory.
U: Fix heat kinetic energy went negative
This will cause the velocity rescaling about to be performed by fix
heat to be invalid.
U: Fix heat kinetic energy of an atom went negative
This will cause the velocity rescaling about to be performed by fix
heat to be invalid.
*/ */

37
src/RIGID/fix_rattle.h
View File

@ -77,30 +77,49 @@ class FixRattle : public FixShake {
#endif #endif
#endif #endif
/* ERROR/WARNING messages: /* ERROR/WARNING messages:
W: Fix rattle should come after all other integration fixes W: Fix rattle should come after all other integration fixes
This fix is designed to work after all other integration fixes change UNDOCUMENTED
atom positions. Thus it should be the last integration fix specified.
If not, it will not satisfy the desired constraints as well as it
otherwise would.
E: Rattle determinant = 0.0 E: Rattle determinant = 0.0
The determinant of the matrix being solved for a single cluster The determinant of the matrix being solved for a single cluster
specified by the fix rattle command is numerically invalid. specified by the fix rattle command is numerically invalid.
E: Rattle failed E: Rattle failed
UNDOCUMENTED
E: Coordinate constraints are not satisfied up to desired tolerance
UNDOCUMENTED
E: Velocity constraints are not satisfied up to desired tolerance
UNDOCUMENTED
E: Velocity constraints are not satisfied up to desired tolerance!
UNDOCUMENTED
U: Fix rattle should come after all other integration fixes
This fix is designed to work after all other integration fixes change
atom positions. Thus it should be the last integration fix specified.
If not, it will not satisfy the desired constraints as well as it
otherwise would.
U: Rattle failed
Certain constraints were not satisfied. Certain constraints were not satisfied.
E: Coordinate constraints are not satisfied up to desired tolerance U: Coordinate constraints are not satisfied up to desired tolerance
Self-explanatory. Self-explanatory.
E: Rattle velocity constraints are not satisfied up to desired tolerance U: Rattle velocity constraints are not satisfied up to desired tolerance
Self-explanatory. Self-explanatory.

20
src/RIGID/fix_rigid.h
View File

@ -161,6 +161,26 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line. command-line option when running LAMMPS to see the offending line.
E: Fix rigid custom requires previously defined property/atom
UNDOCUMENTED
E: Fix rigid custom requires integer-valued property/atom
UNDOCUMENTED
E: Variable name for fix rigid custom does not exist
UNDOCUMENTED
E: Fix rigid custom variable is no atom-style variable
UNDOCUMENTED
E: Unsupported fix rigid custom property
UNDOCUMENTED
E: Fix rigid molecule requires atom attribute molecule E: Fix rigid molecule requires atom attribute molecule
Self-explanatory. Self-explanatory.

20
src/RIGID/fix_rigid_small.h
View File

@ -223,6 +223,26 @@ E: Fix rigid/small requires atom attribute molecule
Self-explanatory. Self-explanatory.
E: Fix rigid/small custom requires previously defined property/atom
UNDOCUMENTED
E: Fix rigid/small custom requires integer-valued property/atom
UNDOCUMENTED
E: Variable name for fix rigid/small custom does not exist
UNDOCUMENTED
E: Fix rigid/small custom variable is no atom-style variable
UNDOCUMENTED
E: Unsupported fix rigid custom property
UNDOCUMENTED
E: Fix rigid/small requires an atom map, see atom_modify E: Fix rigid/small requires an atom map, see atom_modify
Self-explanatory. Self-explanatory.

4
src/SHOCK/fix_msst.h
View File

@ -149,6 +149,10 @@ E: Fix msst compute ID does not compute potential energy
Self-explanatory. Self-explanatory.
E: Fix msst dftb cannot be used w/out fix external
UNDOCUMENTED
E: Could not find fix_modify temperature ID E: Could not find fix_modify temperature ID
The compute ID for computing temperature does not exist. The compute ID for computing temperature does not exist.

8
src/SNAP/compute_snad_atom.h
View File

@ -66,12 +66,16 @@ E: Compute snad/atom requires a pair style be defined
Self-explanatory. Self-explanatory.
E: Compute snad/atom cutoff is longer than pairwise cutoff E: Compute sna/atom cutoff is longer than pairwise cutoff
Self-explanatory. UNDOCUMENTED
W: More than one compute snad/atom W: More than one compute snad/atom
Self-explanatory. Self-explanatory.
U: Compute snad/atom cutoff is longer than pairwise cutoff
Self-explanatory.
*/ */

4
src/SNAP/pair_snap.h
View File

@ -137,6 +137,10 @@ E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file. Self-explanatory. Check the input script or data file.
E: Incorrect SNAP coeff file
UNDOCUMENTED
E: Incorrect SNAP parameter file E: Incorrect SNAP parameter file
The file cannot be parsed correctly, check its internal syntax. The file cannot be parsed correctly, check its internal syntax.

8
src/VORONOI/compute_voronoi_atom.h
View File

@ -82,6 +82,14 @@ E: Illegal compute voronoi/atom command (occupation and (surface or edges))
Self-explanatory. Self-explanatory.
E: Compute voronoi/atom occupation requires an atom map, see atom_modify
UNDOCUMENTED
E: Compute voronoi/atom occupation requires atom IDs
UNDOCUMENTED
E: Variable name for voronoi radius does not exist E: Variable name for voronoi radius does not exist
Self-explanatory. Self-explanatory.

4
src/angle_zero.h
View File

@ -54,6 +54,10 @@ class AngleZero : public Angle {
/* ERROR/WARNING messages: /* ERROR/WARNING messages:
E: Illegal ... command
UNDOCUMENTED
E: Incorrect args for angle coefficients E: Incorrect args for angle coefficients
Self-explanatory. Check the input script or data file. Self-explanatory. Check the input script or data file.

50
src/atom.h
View File

@ -478,31 +478,6 @@ E: Invalid atom ID in Bodies section of data file
Atom IDs must be positive integers and within range of defined Atom IDs must be positive integers and within range of defined
atoms. atoms.
E: Cannot set mass for this atom style
This atom style does not support mass settings for each atom type.
Instead they are defined on a per-atom basis in the data file.
E: Invalid mass line in data file
Self-explanatory.
E: Invalid type for mass set
Mass command must set a type from 1-N where N is the number of atom
types.
E: Invalid mass value
Self-explanatory.
E: All masses are not set
For atom styles that define masses for each atom type, all masses must
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 E: Reuse of molecule template ID
The template IDs must be unique. The template IDs must be unique.
@ -523,4 +498,29 @@ E: Too many atom sorting bins
This is likely due to an immense simulation box that has blown up This is likely due to an immense simulation box that has blown up
to a large size. to a large size.
U: Cannot set mass for this atom style
This atom style does not support mass settings for each atom type.
Instead they are defined on a per-atom basis in the data file.
U: Invalid mass line in data file
Self-explanatory.
U: Invalid type for mass set
Mass command must set a type from 1-N where N is the number of atom
types.
U: Invalid mass value
Self-explanatory.
U: All masses are not set
For atom styles that define masses for each atom type, all masses must
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.
*/ */

20
src/atom_map.h Normal file
View File

@ -0,0 +1,20 @@
/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ERROR/WARNING messages:
E: Cannot create an atom map unless atoms have IDs
UNDOCUMENTED
*/

16
src/balance.h
View File

@ -109,10 +109,6 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line. 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 E: Cannot balance in z dimension for 2d simulation
Self-explanatory. Self-explanatory.
@ -129,10 +125,22 @@ E: Lost atoms via balance: original %ld current %ld
This should not occur. Report the problem to the developers. This should not occur. Report the problem to the developers.
E: Unknown (fix) balance weight method
UNDOCUMENTED
E: Cannot open (fix) balance output file
UNDOCUMENTED
E: Balance produced bad splits E: Balance produced bad splits
This should not occur. It means two or more cutting plane locations 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 are on top of each other or out of order. Report the problem to the
developers. developers.
U: Cannot open balance output file
Self-explanatory.
*/ */

20
src/bond.h
View File

@ -84,4 +84,24 @@ E: All bond coeffs are not set
All bond coefficients must be set in the data file or by the All bond coefficients must be set in the data file or by the
bond_coeff command before running a simulation. bond_coeff command before running a simulation.
E: Illegal ... command
UNDOCUMENTED
E: Invalid atom types in bond_write command
UNDOCUMENTED
E: Invalid rlo/rhi values in bond_write command
UNDOCUMENTED
E: Cannot open bond_write file
UNDOCUMENTED
E: Fix adapt interface to this bond style not supported
UNDOCUMENTED
*/ */

4
src/bond_zero.h
View File

@ -54,6 +54,10 @@ class BondZero : public Bond {
/* ERROR/WARNING messages: /* ERROR/WARNING messages:
E: Illegal ... command
UNDOCUMENTED
E: Incorrect args for bond coefficients E: Incorrect args for bond coefficients
Self-explanatory. Check the input script or data file. Self-explanatory. Check the input script or data file.

4
src/change_box.h
View File

@ -117,6 +117,10 @@ This is because those fixes store the shape of the box. You need to
use unfix to discard the fix, change the box, then redefine a new use unfix to discard the fix, change the box, then redefine a new
fix. fix.
W: Attempting to remap atoms in rigid bodies
UNDOCUMENTED
W: Lost atoms via change_box: original %ld current %ld W: Lost atoms via change_box: original %ld current %ld
The command options you have used caused atoms to be lost. The command options you have used caused atoms to be lost.

14
src/comm.h
View File

@ -145,11 +145,6 @@ class Comm : protected Pointers {
/* ERROR/WARNING messages: /* ERROR/WARNING messages:
W: OMP_NUM_THREADS environment is not set.
This environment variable must be set appropriately to use the
USER-OMP package.
E: Illegal ... command E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the Self-explanatory. Check the input script syntax and compare to the
@ -220,4 +215,13 @@ E: Processor count in z must be 1 for 2d simulation
Self-explanatory. Self-explanatory.
E: Cannot put data on ring from NULL pointer
UNDOCUMENTED
U: OMP_NUM_THREADS environment is not set.
This environment variable must be set appropriately to use the
USER-OMP package.
*/ */

12
src/comm_tiled.h
View File

@ -155,10 +155,6 @@ class CommTiled : public Comm {
/* ERROR/WARNING messages: /* ERROR/WARNING messages:
E: KOKKOS package does not yet support comm_style tiled
Self-explanatory.
E: Cannot yet use comm_style tiled with triclinic box E: Cannot yet use comm_style tiled with triclinic box
Self-explanatory. Self-explanatory.
@ -171,6 +167,10 @@ E: Communication cutoff for comm_style tiled cannot exceed periodic box length
Self-explanatory. Self-explanatory.
E: Reverse comm fix variable not yet supported by CommTiled
UNDOCUMENTED
E: Comm tiled mis-match in box drop brick E: Comm tiled mis-match in box drop brick
Internal error check in comm_style tiled which should not occur. Internal error check in comm_style tiled which should not occur.
@ -181,4 +181,8 @@ E: Comm tiled invalid index in box drop brick
Internal error check in comm_style tiled which should not occur. Internal error check in comm_style tiled which should not occur.
Contact the developers. Contact the developers.
U: KOKKOS package does not yet support comm_style tiled
Self-explanatory.
*/ */

12
src/compute_aggregate_atom.h
View File

@ -57,6 +57,10 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line. command-line option when running LAMMPS to see the offending line.
E: Compute aggregate/atom used when bonds are not allowed
UNDOCUMENTED
E: Cannot use compute aggregate/atom unless atoms have IDs E: Cannot use compute aggregate/atom unless atoms have IDs
Atom IDs are used to identify aggregates. Atom IDs are used to identify aggregates.
@ -65,6 +69,14 @@ E: Compute aggregate/atom requires a bond style to be defined
This is so that a bond list is generated which is used to find aggregates. This is so that a bond list is generated which is used to find aggregates.
E: Compute cluster/atom requires a pair style to be defined
UNDOCUMENTED
E: Compute cluster/atom cutoff is longer than pairwise cutoff
UNDOCUMENTED
W: More than one compute aggregate/atom W: More than one compute aggregate/atom
It is not efficient to use compute aggregate/atom more than once. It is not efficient to use compute aggregate/atom more than once.

16
src/compute_angle.h
View File

@ -50,13 +50,13 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line. command-line option when running LAMMPS to see the offending line.
E: Compute bond must use group all E: Angle style for compute angle command is not hybrid
Bond styles accumulate energy on all atoms. UNDOCUMENTED
E: Unrecognized bond style in compute bond command E: Angle style for compute angle command has changed
Self-explanatory. UNDOCUMENTED
E: Energy was not tallied on needed timestep E: Energy was not tallied on needed timestep
@ -64,4 +64,12 @@ You are using a thermo keyword that requires potentials to
have tallied energy, but they didn't on this timestep. See the have tallied energy, but they didn't on this timestep. See the
variable doc page for ideas on how to make this work. variable doc page for ideas on how to make this work.
U: Compute bond must use group all
Bond styles accumulate energy on all atoms.
U: Unrecognized bond style in compute bond command
Self-explanatory.
*/ */

16
src/compute_bond.h
View File

@ -50,13 +50,13 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line. command-line option when running LAMMPS to see the offending line.
E: Compute bond must use group all E: Bond style for compute bond command is not hybrid
Bond styles accumulate energy on all atoms. UNDOCUMENTED
E: Unrecognized bond style in compute bond command E: Bond style for compute bond command has changed
Self-explanatory. UNDOCUMENTED
E: Energy was not tallied on needed timestep E: Energy was not tallied on needed timestep
@ -64,4 +64,12 @@ You are using a thermo keyword that requires potentials to
have tallied energy, but they didn't on this timestep. See the have tallied energy, but they didn't on this timestep. See the
variable doc page for ideas on how to make this work. variable doc page for ideas on how to make this work.
U: Compute bond must use group all
Bond styles accumulate energy on all atoms.
U: Unrecognized bond style in compute bond command
Self-explanatory.
*/ */

4
src/compute_bond_local.h
View File

@ -73,4 +73,8 @@ E: No bond style is defined for compute bond/local
Self-explanatory. Self-explanatory.
E: Sanity check on 3 energy components failed
UNDOCUMENTED
*/ */

12
src/compute_centro_atom.h
View File

@ -58,6 +58,18 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line. command-line option when running LAMMPS to see the offending line.
E: Illegal compute centro/atom command3
UNDOCUMENTED
E: Illegal compute centro/atom command2
UNDOCUMENTED
E: Illegal compute centro/atom command1
UNDOCUMENTED
E: Compute centro/atom requires a pair style be defined E: Compute centro/atom requires a pair style be defined
This is because the computation of the centro-symmetry values This is because the computation of the centro-symmetry values

12
src/compute_chunk_atom.h
View File

@ -225,11 +225,9 @@ E: Compute chunk/atom ids once but nchunk is not once
You cannot assign chunks IDs to atom permanently if the number of You cannot assign chunks IDs to atom permanently if the number of
chunks may change. chunks may change.
E: Two fix ave commands using same compute chunk/atom command in incompatible ways E: Two fix commands using same compute chunk/atom command in incompatible ways
They are both attempting to "lock" the chunk/atom command so that the UNDOCUMENTED
chunk assignments persist for some number of timesteps, but are doing
it in different ways.
E: Fix used in compute chunk/atom not computed at compatible time E: Fix used in compute chunk/atom not computed at compatible time
@ -256,4 +254,10 @@ E: Cannot use compute chunk/atom bin z for 2d model
Self-explanatory. Self-explanatory.
U: Two fix ave commands using same compute chunk/atom command in incompatible ways
They are both attempting to "lock" the chunk/atom command so that the
chunk assignments persist for some number of timesteps, but are doing
it in different ways.
*/ */

20
src/compute_coord_atom.h
View File

@ -65,6 +65,26 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line. command-line option when running LAMMPS to see the offending line.
E: Could not find compute coord/atom compute ID
UNDOCUMENTED
E: Compute coord/atom compute ID is not orientorder/atom
UNDOCUMENTED
E: Compute coord/atom threshold not between -1 and 1
UNDOCUMENTED
E: Invalid cstyle in compute coord/atom
UNDOCUMENTED
E: Compute coord/atom requires components option in compute orientorder/atom
UNDOCUMENTED
E: Compute coord/atom requires a pair style be defined E: Compute coord/atom requires a pair style be defined
Self-explanatory. Self-explanatory.

16
src/compute_dihedral.h
View File

@ -50,13 +50,13 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line. command-line option when running LAMMPS to see the offending line.
E: Compute bond must use group all E: Dihedral style for compute dihedral command is not hybrid
Bond styles accumulate energy on all atoms. UNDOCUMENTED
E: Unrecognized bond style in compute bond command E: Dihedral style for compute dihedral command has changed
Self-explanatory. UNDOCUMENTED
E: Energy was not tallied on needed timestep E: Energy was not tallied on needed timestep
@ -64,4 +64,12 @@ You are using a thermo keyword that requires potentials to
have tallied energy, but they didn't on this timestep. See the have tallied energy, but they didn't on this timestep. See the
variable doc page for ideas on how to make this work. variable doc page for ideas on how to make this work.
U: Compute bond must use group all
Bond styles accumulate energy on all atoms.
U: Unrecognized bond style in compute bond command
Self-explanatory.
*/ */

8
src/compute_displace_atom.h
View File

@ -58,6 +58,14 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line. command-line option when running LAMMPS to see the offending line.
E: Variable name for compute displace/atom does not exist
UNDOCUMENTED
E: Compute displace/atom variable is not atom-style variable
UNDOCUMENTED
E: Could not find compute displace/atom fix ID E: Could not find compute displace/atom fix ID
Self-explanatory. Self-explanatory.

4
src/compute_fragment_atom.h
View File

@ -54,6 +54,10 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line. command-line option when running LAMMPS to see the offending line.
E: Compute fragment/atom used when bonds are not allowed
UNDOCUMENTED
E: Cannot use compute fragment/atom unless atoms have IDs E: Cannot use compute fragment/atom unless atoms have IDs
Atom IDs are used to identify fragments. Atom IDs are used to identify fragments.

112
src/compute_global_atom.h
View File

@ -59,83 +59,155 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line. command-line option when running LAMMPS to see the offending line.
E: Region ID for compute reduce/region does not exist E: Compute ID for compute global/atom does not exist
UNDOCUMENTED
E: Compute global/atom compute does not calculate a per-atom vector or array
UNDOCUMENTED
E: Compute global/atom compute does not calculate a per-atom vector
UNDOCUMENTED
E: Compute global/atom compute does not calculate a per-atom array
UNDOCUMENTED
E: Compute global/atom compute array is accessed out-of-range
UNDOCUMENTED
E: Fix ID for compute global/atom does not exist
UNDOCUMENTED
E: Compute global/atom fix does not calculate a per-atom vector or array
UNDOCUMENTED
E: Compute global/atom fix does not calculate a per-atom vector
UNDOCUMENTED
E: Compute global/atom fix does not calculate a per-atom array
UNDOCUMENTED
E: Compute global/atom fix array is accessed out-of-range
UNDOCUMENTED
E: Variable name for compute global/atom does not exist
UNDOCUMENTED
E: Compute global/atom variable is not atom-style variable
UNDOCUMENTED
E: Compute global/atom compute does not calculate a global vector
UNDOCUMENTED
E: Compute global/atom compute does not calculate a global array
UNDOCUMENTED
E: Compute global/atom fix does not calculate a global vector
UNDOCUMENTED
E: Compute global/atom fix does not calculate a global array
UNDOCUMENTED
E: Compute global/atom variable is not vector-style variable
UNDOCUMENTED
E: Fix used in compute global/atom not computed at compatible time
UNDOCUMENTED
U: Region ID for compute reduce/region does not exist
Self-explanatory. Self-explanatory.
E: Compute reduce replace requires min or max mode U: Compute reduce replace requires min or max mode
Self-explanatory. Self-explanatory.
E: Invalid replace values in compute reduce U: Invalid replace values in compute reduce
Self-explanatory. Self-explanatory.
E: Compute ID for compute reduce does not exist U: Compute ID for compute reduce does not exist
Self-explanatory. Self-explanatory.
E: Compute reduce compute does not calculate a per-atom vector U: Compute reduce compute does not calculate a per-atom vector
Self-explanatory. Self-explanatory.
E: Compute reduce compute does not calculate a per-atom array U: Compute reduce compute does not calculate a per-atom array
Self-explanatory. Self-explanatory.
E: Compute reduce compute array is accessed out-of-range U: Compute reduce compute array is accessed out-of-range
An index for the array is out of bounds. An index for the array is out of bounds.
E: Compute reduce compute does not calculate a local vector U: Compute reduce compute does not calculate a local vector
Self-explanatory. Self-explanatory.
E: Compute reduce compute does not calculate a local array U: Compute reduce compute does not calculate a local array
Self-explanatory. Self-explanatory.
E: Compute reduce compute calculates global values U: Compute reduce compute calculates global values
A compute that calculates peratom or local values is required. A compute that calculates peratom or local values is required.
E: Fix ID for compute reduce does not exist U: Fix ID for compute reduce does not exist
Self-explanatory. Self-explanatory.
E: Compute reduce fix does not calculate a per-atom vector U: Compute reduce fix does not calculate a per-atom vector
Self-explanatory. Self-explanatory.
E: Compute reduce fix does not calculate a per-atom array U: Compute reduce fix does not calculate a per-atom array
Self-explanatory. Self-explanatory.
E: Compute reduce fix array is accessed out-of-range U: Compute reduce fix array is accessed out-of-range
An index for the array is out of bounds. An index for the array is out of bounds.
E: Compute reduce fix does not calculate a local vector U: Compute reduce fix does not calculate a local vector
Self-explanatory. Self-explanatory.
E: Compute reduce fix does not calculate a local array U: Compute reduce fix does not calculate a local array
Self-explanatory. Self-explanatory.
E: Compute reduce fix calculates global values U: Compute reduce fix calculates global values
A fix that calculates peratom or local values is required. A fix that calculates peratom or local values is required.
E: Variable name for compute reduce does not exist U: Variable name for compute reduce does not exist
Self-explanatory. Self-explanatory.
E: Compute reduce variable is not atom-style variable U: Compute reduce variable is not atom-style variable
Self-explanatory. Self-explanatory.
E: Fix used in compute reduce not computed at compatible time U: Fix used in compute reduce not computed at compatible time
Fixes generate their values on specific timesteps. Compute reduce is Fixes generate their values on specific timesteps. Compute reduce is
requesting a value on a non-allowed timestep. requesting a value on a non-allowed timestep.

4
src/compute_group_group.h
View File

@ -65,6 +65,10 @@ E: Compute group/group group ID does not exist
Self-explanatory. Self-explanatory.
E: Compute group/group molecule requires molecule IDs
UNDOCUMENTED
E: No pair style defined for compute group/group E: No pair style defined for compute group/group
Cannot calculate group interactions without a pair style defined. Cannot calculate group interactions without a pair style defined.

16
src/compute_improper.h
View File

@ -50,13 +50,13 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line. command-line option when running LAMMPS to see the offending line.
E: Compute bond must use group all E: Improper style for compute improper command is not hybrid
Bond styles accumulate energy on all atoms. UNDOCUMENTED
E: Unrecognized bond style in compute bond command E: Improper style for compute improper command has changed
Self-explanatory. UNDOCUMENTED
E: Energy was not tallied on needed timestep E: Energy was not tallied on needed timestep
@ -64,4 +64,12 @@ You are using a thermo keyword that requires potentials to
have tallied energy, but they didn't on this timestep. See the have tallied energy, but they didn't on this timestep. See the
variable doc page for ideas on how to make this work. variable doc page for ideas on how to make this work.
U: Compute bond must use group all
Bond styles accumulate energy on all atoms.
U: Unrecognized bond style in compute bond command
Self-explanatory.
*/ */

4
src/compute_omega_chunk.h
View File

@ -74,4 +74,8 @@ E: Compute omega/chunk does not use chunk/atom compute
The style of the specified compute is not chunk/atom. The style of the specified compute is not chunk/atom.
E: Insufficient Jacobi rotations for omega/chunk
UNDOCUMENTED
*/ */

8
src/compute_pair.h
View File

@ -52,10 +52,6 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line. command-line option when running LAMMPS to see the offending line.
E: Compute pair must use group all
Pair styles accumulate energy on all atoms.
E: Unrecognized pair style in compute pair command E: Unrecognized pair style in compute pair command
Self-explanatory. Self-explanatory.
@ -66,4 +62,8 @@ You are using a thermo keyword that requires potentials to
have tallied energy, but they didn't on this timestep. See the have tallied energy, but they didn't on this timestep. See the
variable doc page for ideas on how to make this work. variable doc page for ideas on how to make this work.
U: Compute pair must use group all
Pair styles accumulate energy on all atoms.
*/ */

4
src/compute_pair_local.h
View File

@ -67,6 +67,10 @@ E: Invalid keyword in compute pair/local command
Self-explanatory. Self-explanatory.
E: Compute pair/local requires atom attribute radius
UNDOCUMENTED
E: No pair style is defined for compute pair/local E: No pair style is defined for compute pair/local
Self-explanatory. Self-explanatory.

12
src/compute_property_local.h
View File

@ -101,10 +101,6 @@ E: Compute property/local cannot use these inputs together
Only inputs that generate the same number of datums can be used Only inputs that generate the same number of datums can be used
together. E.g. bond and angle quantities cannot be mixed. together. E.g. bond and angle quantities cannot be mixed.
E: Invalid keyword in compute property/local command
Self-explanatory.
E: Compute property/local does not (yet) work with atom_style template E: Compute property/local does not (yet) work with atom_style template
Self-explanatory. Self-explanatory.
@ -113,6 +109,10 @@ E: Compute property/local for property that isn't allocated
Self-explanatory. Self-explanatory.
E: Compute property/local requires atom attribute radius
UNDOCUMENTED
E: No pair style is defined for compute property/local E: No pair style is defined for compute property/local
Self-explanatory. Self-explanatory.
@ -122,4 +122,8 @@ E: Pair style does not support compute property/local
The pair style does not have a single() function, so it can The pair style does not have a single() function, so it can
not be invoked by fix bond/swap. not be invoked by fix bond/swap.
U: Invalid keyword in compute property/local command
Self-explanatory.
*/ */

14
src/compute_rdf.h
View File

@ -68,7 +68,19 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line. command-line option when running LAMMPS to see the offending line.
E: Compute rdf requires a pair style be defined E: Compute rdf requires a pair style be defined or cutoff specified
UNDOCUMENTED
E: Compure rdf cutoff exceeds ghost atom range - use comm_modify cutoff command
UNDOCUMENTED
W: Compute rdf cutoff less than neighbor cutoff - forcing a needless neighbor list build
UNDOCUMENTED
U: Compute rdf requires a pair style be defined
Self-explanatory. Self-explanatory.

16
src/compute_slice.h
View File

@ -102,9 +102,25 @@ E: Compute slice fix does not calculate global vector or array
Self-explanatory. Self-explanatory.
E: Variable name for compute slice does not exist
UNDOCUMENTED
E: Compute slice variable is not vector-style variable
UNDOCUMENTED
E: Compute slice vector variable cannot be indexed
UNDOCUMENTED
E: Fix used in compute slice not computed at compatible time E: Fix used in compute slice not computed at compatible time
Fixes generate their values on specific timesteps. Compute slice is Fixes generate their values on specific timesteps. Compute slice is
requesting a value on a non-allowed timestep. requesting a value on a non-allowed timestep.
E: Compute slice variable is not long enough
UNDOCUMENTED
*/ */

32
src/create_bonds.h
View File

@ -75,6 +75,18 @@ E: Invalid bond type in create_bonds command
Self-explanatory. Self-explanatory.
E: Cannot use special no with create_bonds many
UNDOCUMENTED
E: Invalid angle type in create_bonds command
UNDOCUMENTED
E: Invalid dihedral type in create_bonds command
UNDOCUMENTED
E: Create_bonds requires a pair style be defined E: Create_bonds requires a pair style be defined
Self-explanatory. Self-explanatory.
@ -103,4 +115,24 @@ E: New bond exceeded bonds per atom in create_bonds
See the read_data command for info on setting the "extra bond per See the read_data command for info on setting the "extra bond per
atom" header value to allow for additional bonds to be formed. atom" header value to allow for additional bonds to be formed.
E: Create_bonds single/bond atoms do not exist
UNDOCUMENTED
E: Create_bonds single/angle atoms do not exist
UNDOCUMENTED
E: New angle exceeded angles per atom in create_bonds
UNDOCUMENTED
E: Create_bonds single/dihedral atoms do not exist
UNDOCUMENTED
E: New dihedral exceeded dihedrals per atom in create_bonds
UNDOCUMENTED
*/ */

8
src/delete_atoms.h
View File

@ -78,6 +78,14 @@ E: Cannot use delete_atoms unless atoms have IDs
Your atoms do not have IDs, so the delete_atoms command cannot be Your atoms do not have IDs, so the delete_atoms command cannot be
used. used.
W: Attempting to delete atoms in rigid bodies
UNDOCUMENTED
W: Ignoring 'compress yes' for molecular system
UNDOCUMENTED
E: Could not find delete_atoms group ID E: Could not find delete_atoms group ID
Group ID used in the delete_atoms command does not exist. Group ID used in the delete_atoms command does not exist.

11
src/dihedral_zero.h
View File

@ -52,3 +52,14 @@ class DihedralZero : public Dihedral {
#endif #endif
#endif #endif
/* ERROR/WARNING messages:
E: Illegal ... command
UNDOCUMENTED
E: Incorrect args for dihedral coefficients
UNDOCUMENTED
*/

4
src/displace_atoms.h
View File

@ -67,6 +67,10 @@ E: Could not find displace_atoms group ID
Group ID used in the displace_atoms command does not exist. Group ID used in the displace_atoms command does not exist.
W: Attempting to displace atoms in rigid bodies
UNDOCUMENTED
E: Invalid displace_atoms rotate axis for 2d E: Invalid displace_atoms rotate axis for 2d
Axis must be in z direction. Axis must be in z direction.

14
src/domain.h
View File

@ -172,10 +172,9 @@ class Domain : protected Pointers {
/* ERROR/WARNING messages: /* ERROR/WARNING messages:
E: Box bounds are invalid E: Box bounds are invalid or missing
The box boundaries specified in the read_data file are invalid. The UNDOCUMENTED
lo value must be less than the hi value for all 3 dimensions.
E: Cannot skew triclinic box in z for 2d simulation E: Cannot skew triclinic box in z for 2d simulation
@ -200,6 +199,10 @@ E: Illegal simulation box
The lower bound of the simulation box is greater than the upper bound. The lower bound of the simulation box is greater than the upper bound.
E: Non-numeric atom coords - simulation unstable
UNDOCUMENTED
E: Bond atom missing in image check E: Bond atom missing in image check
The 2nd atom in a particular bond is missing on this processor. The 2nd atom in a particular bond is missing on this processor.
@ -279,4 +282,9 @@ E: Both sides of boundary must be periodic
Cannot specify a boundary as periodic only on the lo or hi side. Must Cannot specify a boundary as periodic only on the lo or hi side. Must
be periodic on both sides. be periodic on both sides.
U: Box bounds are invalid
The box boundaries specified in the read_data file are invalid. The
lo value must be less than the hi value for all 3 dimensions.
*/ */

4
src/dump.h
View File

@ -180,6 +180,10 @@ E: Too many atoms to dump sort
Cannot sort when running with more than 2^31 atoms. Cannot sort when running with more than 2^31 atoms.
E: Dump could not find refresh compute ID
UNDOCUMENTED
E: Too much per-proc info for dump E: Too much per-proc info for dump
Number of local atoms times number of columns must fit in a 32-bit Number of local atoms times number of columns must fit in a 32-bit

8
src/dump_cfg.h
View File

@ -62,12 +62,12 @@ E: Dump cfg arguments can not mix xs|ys|zs with xsu|ysu|zsu
Self-explanatory. Self-explanatory.
E: Invalid keyword in dump cfg command
Self-explanatory.
E: Dump cfg requires one snapshot per file E: Dump cfg requires one snapshot per file
Use the wildcard "*" character in the filename. Use the wildcard "*" character in the filename.
U: Invalid keyword in dump cfg command
Self-explanatory.
*/ */

48
src/dump_custom.h
View File

@ -204,14 +204,19 @@ E: No dump custom arguments specified
The dump custom command requires that atom quantities be specified to The dump custom command requires that atom quantities be specified to
output to dump file. output to dump file.
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: Invalid attribute in dump custom command E: Invalid attribute in dump custom command
Self-explanatory. Self-explanatory.
E: Dump_modify format string is too short E: Dump_modify format line is too short
There are more fields to be dumped in a line of output than your UNDOCUMENTED
format string specifies.
E: Could not find dump custom compute ID E: Could not find dump custom compute ID
@ -298,19 +303,21 @@ E: Custom per-atom property ID is not integer
Self-explanatory. Self-explanatory.
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 E: Dump_modify region ID does not exist
Self-explanatory. Self-explanatory.
E: Dump modify element names do not match atom types E: Dump_modify int format does not contain d character
Number of element names must equal number of atom types. UNDOCUMENTED
E: Dump_modify element names do not match atom types
UNDOCUMENTED
E: Dump modify can only have one refresh
UNDOCUMENTED
E: Invalid attribute in dump modify command E: Invalid attribute in dump modify command
@ -372,7 +379,24 @@ E: Could not find dump modify custom atom integer property ID
Self-explanatory. Self-explanatory.
E: Invalid dump_modify threshold operator E: Invalid dump_modify thresh attribute
UNDOCUMENTED
E: Invalid dump_modify thresh operator
UNDOCUMENTED
U: Dump_modify format string is too short
There are more fields to be dumped in a line of output than your
format string specifies.
U: Dump modify element names do not match atom types
Number of element names must equal number of atom types.
U: Invalid dump_modify threshold operator
Operator keyword used for threshold specification in not recognized. Operator keyword used for threshold specification in not recognized.

4
src/dump_image.h
View File

@ -152,6 +152,10 @@ E: Dump image body yes requires atom style body
Self-explanatory. Self-explanatory.
E: Fix ID for dump image does not exist
UNDOCUMENTED
E: Dump image requires one snapshot per file E: Dump image requires one snapshot per file
Use a "*" in the filename. Use a "*" in the filename.

20
src/dump_local.h
View File

@ -91,10 +91,24 @@ E: No dump local arguments specified
Self-explanatory. Self-explanatory.
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: Binary files are not supported with dump local
UNDOCUMENTED
E: Dump local cannot sort by atom ID E: Dump local cannot sort by atom ID
This is because dump local does not really dump per-atom info. This is because dump local does not really dump per-atom info.
E: Dump_modify format line is too short
UNDOCUMENTED
E: Could not find dump local compute ID E: Could not find dump local compute ID
Self-explanatory. Self-explanatory.
@ -108,12 +122,6 @@ E: Dump local and fix not computed at compatible times
The fix must produce per-atom quantities on timesteps that dump local The fix must produce per-atom quantities on timesteps that dump local
needs them. needs them.
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 used in dump between runs is not current E: Compute used in dump between runs is not current
The compute was not invoked on the current timestep, therefore it The compute was not invoked on the current timestep, therefore it

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