diff --git a/src/atom.h b/src/atom.h index 4585b4f8b8..f463bfb4ef 100644 --- a/src/atom.h +++ b/src/atom.h @@ -260,11 +260,6 @@ E: Atom_modify sort and first options cannot be used together Self-explanatory. -E: Cannot create an atom map unless atoms have IDs - -The simulation requires a mapping from global atom IDs to local atoms, -but the atoms that have been defined have no IDs. - E: Incorrect atom format in data file Number of values per atom line in the data file is not consistent with diff --git a/src/balance.h b/src/balance.h index fa9a4ac8af..bec0e0ec04 100644 --- a/src/balance.h +++ b/src/balance.h @@ -91,6 +91,10 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. +E: Cannot open balance output file + +Self-explanatory. + E: Cannot balance in z dimension for 2d simulation Self-explanatory. @@ -99,17 +103,14 @@ E: Balance dynamic string is invalid The string can only contain the characters "x", "y", or "z". -E: Balance dynamic string is invalid for 2d simulation - -The string cannot contain the letter "z". - E: Lost atoms via balance: original %ld current %ld This should not occur. Report the problem to the developers. -E: Cannot open balance output file +E: Balance produced bad splits -This error message can only occur if debug options -are uncommented in src/balance.cpp. +This should not occur. It means two or more cutting plane locations +are on top of each other or out of order. Report the problem to the +developers. */ diff --git a/src/compute_group_group.h b/src/compute_group_group.h index 27eb7487fb..3286f05cde 100644 --- a/src/compute_group_group.h +++ b/src/compute_group_group.h @@ -74,4 +74,16 @@ E: Pair style does not support compute group/group The pair_style does not have a single() function, so it cannot be invokded by the compute group/group command. +E: No Kspace style defined for compute group/group + +Self-explanatory. + +E: Kspace style does not support compute group/group + +Self-explanatory. + +W: Both groups in compute group/group have a net charge; the Kspace boundary correction to energy will be non-zero + +Self-explantory. + */ diff --git a/src/create_atoms.h b/src/create_atoms.h index f68c0d4993..0b5acbfe43 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -85,4 +85,8 @@ E: Too many total atoms See the setting for bigint in the src/lmptype.h file. +E: No overlap of box and region for create_atoms + +Self-explanatory. + */ diff --git a/src/domain.h b/src/domain.h index 457174b1f8..de645fd92d 100644 --- a/src/domain.h +++ b/src/domain.h @@ -162,6 +162,21 @@ E: Illegal simulation box The lower bound of the simulation box is greater than the upper bound. +E: Bond atom missing in box size check + +The 2nd atoms needed to compute a particular bond is missing on this +processor. Typically this is because the pairwise cutoff is set too +short or the bond has blown apart and an atom is too far away. + +E: Bond/angle/dihedral extent > half of periodic box length + +This is a restriction because LAMMPS can be confused about which image +of an atom in the bonded interaction is the correct one to use. +"Extent" in this context means the maximum end-to-end length of the +bond/angle/dihedral. LAMMPS computes this by taking the maximum bond +length, multiplying by the number of bonds in the interaction (e.g. 3 +for a dihedral) and adding a small amount of stretch. + E: Illegal ... command Self-explanatory. Check the input script syntax and compare to the diff --git a/src/fix_ave_atom.h b/src/fix_ave_atom.h index 6099199f48..2ea31e40b4 100644 --- a/src/fix_ave_atom.h +++ b/src/fix_ave_atom.h @@ -118,4 +118,9 @@ E: Fix ave/atom variable is not atom-style variable A variable used by fix ave/atom must generate per-atom values. +E: Fix ave/atom missed timestep + +You cannot reset the timestep to a value beyond where the fix +expects to next perform averaging. + */ diff --git a/src/fix_ave_correlate.h b/src/fix_ave_correlate.h index 108074dd59..d8b5510763 100644 --- a/src/fix_ave_correlate.h +++ b/src/fix_ave_correlate.h @@ -127,4 +127,9 @@ E: Fix ave/correlate variable is not equal-style variable Self-explanatory. +E: Fix ave/correlate missed timestep + +You cannot reset the timestep to a value beyond where the fix +expects to next perform averaging. + */ diff --git a/src/fix_ave_histo.h b/src/fix_ave_histo.h index 3bac90c3a9..5d3971014a 100644 --- a/src/fix_ave_histo.h +++ b/src/fix_ave_histo.h @@ -219,4 +219,9 @@ E: Cannot open fix ave/histo file %s The specified file cannot be opened. Check that the path and name are correct. +E: Fix ave/histo missed timestep + +You cannot reset the timestep to a value beyond where the fix +expects to next perform averaging. + */ diff --git a/src/fix_ave_spatial.h b/src/fix_ave_spatial.h index a1cc59d7f2..279942f7f0 100644 --- a/src/fix_ave_spatial.h +++ b/src/fix_ave_spatial.h @@ -175,4 +175,9 @@ E: Fix for fix ave/spatial not computed at compatible time Fixes generate their values on specific timesteps. Fix ave/spatial is requesting a value on a non-allowed timestep. +E: Fix ave/spatial missed timestep + +You cannot reset the timestep to a value beyond where the fix +expects to next perform averaging. + */ diff --git a/src/fix_ave_time.h b/src/fix_ave_time.h index a1e6e2b93c..f35857ec57 100644 --- a/src/fix_ave_time.h +++ b/src/fix_ave_time.h @@ -166,4 +166,9 @@ E: Cannot open fix ave/time file %s The specified file cannot be opened. Check that the path and name are correct. +E: Fix ave/time missed timestep + +You cannot reset the timestep to a value beyond where the fix +expects to next perform averaging. + */ diff --git a/src/fix_balance.h b/src/fix_balance.h index 61cd88cf77..a236328d73 100644 --- a/src/fix_balance.h +++ b/src/fix_balance.h @@ -80,4 +80,12 @@ E: Fix balance string is invalid for 2d simulation The string cannot contain the letter "z". +E: Cannot open fix balance output file + +Self-explanatory. + +E: Cannot yet use fix balance with PPPM + +This is a current limitation of LAMMPS. + */ diff --git a/src/fix_gravity.h b/src/fix_gravity.h index fedab3b14b..63c166248b 100644 --- a/src/fix_gravity.h +++ b/src/fix_gravity.h @@ -70,4 +70,12 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. +E: Variable name for fix gravity does not exist + +Self-explanatory. + +E: Variable for fix gravity is invalid style + +Only equal-style variables can be used. + */ diff --git a/src/fix_nh.h b/src/fix_nh.h index 819260c1d1..d95815fa3c 100644 --- a/src/fix_nh.h +++ b/src/fix_nh.h @@ -154,6 +154,10 @@ E: Invalid fix nvt/npt/nph command for a 2d simulation Cannot control z dimension in a 2d model. +E: Fix nvt/npt/nph dilate group ID does not exist + +Self-explanatory. + E: Invalid fix nvt/npt/nph command pressure settings If multiple dimensions are coupled, those dimensions must be diff --git a/src/fix_restrain.h b/src/fix_restrain.h index a36f95cc50..e7bb5118c2 100644 --- a/src/fix_restrain.h +++ b/src/fix_restrain.h @@ -68,6 +68,18 @@ E: Fix restrain requires an atom map, see atom_modify Self-explanatory. +E: Restrain atoms %d %d missing on proc %d at step %ld + +The 2 atoms in a restrain bond specified by the fix restrain +command are not all accessible to a processor. This probably means an +atom has moved too far. + +E: Restrain atoms %d %d %d missing on proc %d at step %ld + +The 3 atoms in a restrain angle specified by the fix restrain +command are not all accessible to a processor. This probably means an +atom has moved too far. + E: Restrain atoms %d %d %d %d missing on proc %d at step %ld The 4 atoms in a restrain dihedral specified by the fix restrain diff --git a/src/fix_rigid.h b/src/fix_rigid.h index 050cb92672..3888d88bd1 100644 --- a/src/fix_rigid.h +++ b/src/fix_rigid.h @@ -185,6 +185,13 @@ NPT/NPH fix must be defined in input script after all rigid fixes, else the rigid fix contribution to the pressure virial is incorrect. +W: Computing temperature of portions of rigid bodies + +The group defined by the temperature compute does not encompass all +the atoms in one or more rigid bodies, so the change in +degrees-of-freedom for the atoms in those partial rigid bodies will +not be accounted for. + E: Fix rigid atom has non-zero image flag in a non-periodic dimension You cannot set image flags for non-periodic dimensions. @@ -198,11 +205,22 @@ E: Fix rigid: Bad principal moments The principal moments of inertia computed for a rigid body are not within the required tolerances. -W: Computing temperature of portions of rigid bodies +E: Cannot open fix rigid infile %s -The group defined by the temperature compute does not encompass all -the atoms in one or more rigid bodies, so the change in -degrees-of-freedom for the atoms in those partial rigid bodies will -not be accounted for. +The specified file cannot be opened. Check that the path and name are +correct. + +E: Unexpected end of fix rigid file + +A read operation from the file failed. + +E: Incorrect rigid body format in fix rigid file + +The number of fields per line is not what expected. + +E: Invalid rigid body ID in fix rigid file + +The ID does not match the number or an existing ID of rigid bodies +that are defined by the fix rigid command. */ diff --git a/src/fix_temp_berendsen.h b/src/fix_temp_berendsen.h index 8fa2d4a3ab..2b4a22a8c4 100644 --- a/src/fix_temp_berendsen.h +++ b/src/fix_temp_berendsen.h @@ -65,6 +65,14 @@ E: Fix temp/berendsen period must be > 0.0 Self-explanatory. +E: Variable name for fix temp/berendsen does not exist + +Self-explanatory. + +E: Variable for fix temp/berendsen is invalid style + +Only equal-style variables can be used. + E: Temperature ID for fix temp/berendsen does not exist Self-explanatory. @@ -73,6 +81,10 @@ E: Computed temperature for fix temp/berendsen cannot be 0.0 Self-explanatory. +E: Fix temp/berendsen variable returned negative temperature + +Self-explanatory. + E: Could not find fix_modify temperature ID The compute ID for computing temperature does not exist. diff --git a/src/fix_temp_rescale.h b/src/fix_temp_rescale.h index 3b4e4cb2c9..20f4686f30 100644 --- a/src/fix_temp_rescale.h +++ b/src/fix_temp_rescale.h @@ -61,6 +61,14 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. +E: Variable name for fix temp/rescale does not exist + +Self-explanatory. + +E: Variable for fix temp/rescale is invalid style + +Only equal-style variables can be used. + E: Temperature ID for fix temp/rescale does not exist Self-explanatory. @@ -70,6 +78,10 @@ E: Computed temperature for fix temp/rescale cannot be 0.0 Cannot rescale the temperature to a new value if the current temperature is 0.0. +E: Fix temp/rescale variable returned negative temperature + +Self-explanatory. + E: Could not find fix_modify temperature ID The compute ID for computing temperature does not exist. diff --git a/src/modify.h b/src/modify.h index 4bf7c731f2..0676b611a9 100644 --- a/src/modify.h +++ b/src/modify.h @@ -145,17 +145,17 @@ This is probably an error since you typically do not want to advance the positions or velocities of an atom more than once per timestep. -E: Fix command before simulation box is defined - -The fix command cannot be used before a read_data, read_restart, or -create_box command. - E: Illegal ... command Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. +E: Fix command before simulation box is defined + +The fix command cannot be used before a read_data, read_restart, or +create_box command. + E: Could not find fix group ID A group ID used in the fix command does not exist. diff --git a/src/neighbor.h b/src/neighbor.h index 96b8ff9a9c..0b178a3568 100644 --- a/src/neighbor.h +++ b/src/neighbor.h @@ -336,10 +336,6 @@ E: Neighbor multi not yet enabled for rRESPA Self-explanatory. -E: Neighbors of ghost atoms only allowed for full neighbor lists - -This is a current restriction within LAMMPS. - E: Too many local+ghost atoms for neighbor list The number of nlocal + nghost atoms on a processor diff --git a/src/output.h b/src/output.h index dd06b41e42..39a50bdfc2 100644 --- a/src/output.h +++ b/src/output.h @@ -99,10 +99,22 @@ E: Variable for dump every is invalid style Only equal-style variables can be used. +E: Variable name for restart does not exist + +Self-explanatory. + +E: Variable for restart is invalid style + +Only equal-style variables can be used. + E: Dump every variable returned a bad timestep The variable must return a timestep greater than the current timestep. +E: Restart variable returned a bad timestep + +The variable must return a timestep greater than the current timestep. + E: Thermo every variable returned a bad timestep The variable must return a timestep greater than the current timestep. diff --git a/src/read_data.cpp b/src/read_data.cpp index 23c423c706..a691eb562b 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -112,7 +112,7 @@ void ReadData::command(int narg, char **arg) "read_data:fix_section"); fix_index[nfix] = modify->find_fix(arg[iarg+1]); if (fix_index[nfix] < 0) - error->all(FLERR,"Fix ID for Read_data does not exist"); + error->all(FLERR,"Fix ID for read_data does not exist"); int n = strlen(arg[iarg+2]) + 1; fix_header[nfix] = new char[n]; strcpy(fix_header[nfix],arg[iarg+2]); diff --git a/src/read_data.h b/src/read_data.h index 169a4cd54a..df28fa2448 100644 --- a/src/read_data.h +++ b/src/read_data.h @@ -100,6 +100,10 @@ E: Cannot run 2d simulation with nonperiodic Z dimension Use the boundary command to make the z dimension periodic in order to run a 2d simulation. +E: Fix ID for read_data does not exist + +Self-explanatory. + E: Must read Atoms before Velocities The Atoms section of a data file must come before a Velocities diff --git a/src/read_dump.h b/src/read_dump.h index fd3a0c798c..8340e47084 100644 --- a/src/read_dump.h +++ b/src/read_dump.h @@ -91,3 +91,58 @@ private: #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Dump file does not contain requested snapshot + +Self-explanatory. + +E: Invalid dump reader style + +Self-explanatory. + +E: No box information in dump. You have to use 'box no' + +Self-explanatory. + +E: Read_dump triclinic status does not match simulation + +Both the dump snapshot and the current LAMMPS simulation must +be using either an orthogonal or triclinic box. + +E: Read_dump field not found in dump file + +Self-explanatory. + +E: Read_dump x,y,z fields do not have consistent scaling + +Self-explanatory. + +E: All read_dump x,y,z fields must be specified for scaled, triclinic coords + +For triclinic boxes and scaled coordinates you must specify all 3 of +the x,y,z fields, else LAMMPS cannot reconstruct the unscaled +coordinates. + +E: Too many total atoms + +Adding atoms from the dump snapshot has caused the LAMMPS simulation +to exceed the allowed number of atoms. + +E: Duplicate fields in read_dump command + +Self-explanatory. + +E: If read_dump purges it cannot replace or trim + +These operations are not compatible. See the read_dump doc +page for details. + +*/ diff --git a/src/reader.h b/src/reader.h index 1c53562cfd..8801970d29 100644 --- a/src/reader.h +++ b/src/reader.h @@ -44,3 +44,17 @@ class Reader : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Cannot open gzipped file + +LAMMPS is attempting to open a gzipped version of the specified file +but was unsuccessful. Check that the path and name are correct. + +E: Cannot open file %s + +The specified file cannot be opened. Check that the path and name are +correct. + +*/ diff --git a/src/reader_native.h b/src/reader_native.h index 68e09428bb..47311e542a 100644 --- a/src/reader_native.h +++ b/src/reader_native.h @@ -52,3 +52,15 @@ private: #endif #endif + +/* ERROR/WARNING messages: + +E: Dump file is incorrectly formatted + +No atoms were found in file. + +E: Unexpected end of dump file + +A read operation from the file failed. + +*/ diff --git a/src/reader_xyz.h b/src/reader_xyz.h index cdd760b5cc..1eecf192b8 100644 --- a/src/reader_xyz.h +++ b/src/reader_xyz.h @@ -52,3 +52,15 @@ private: #endif #endif + +/* ERROR/WARNING messages: + +E: Dump file is incorrectly formatted + +No atoms were found in file. + +E: Unexpected end of dump file + +A read operation from the file failed. + +*/ diff --git a/src/rerun.h b/src/rerun.h index 2cca80824f..ae47fe617c 100644 --- a/src/rerun.h +++ b/src/rerun.h @@ -34,3 +34,22 @@ class Rerun : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Rerun command before simulation box is defined + +The rerun command cannot be used before a read_data, read_restart, or +create_box command. + +E: Rerun dump file does not contain requested snapshot + +Self-explanatory. + +*/ diff --git a/src/respa.h b/src/respa.h index e54bd2a669..e806dcc92b 100644 --- a/src/respa.h +++ b/src/respa.h @@ -121,6 +121,15 @@ W: No fixes defined, atoms won't move If you are not using a fix like nve, nvt, npt then atom velocities and coordinates will not be updated during timestepping. +W: Fix shake with rRESPA computes invalid pressures + +This is a known bug in LAMMPS that has not yet been fixed. If you use +SHAKE with rRESPA and perform a constant volume simulation (e.g. using +fix npt) this only affects the output pressure, not the dynamics of +the simulation. If you use SHAKE with rRESPA and perform a constant +pressure simulation (e.g. using fix npt) then you will be +equilibrating to the wrong volume. + E: Pair style does not support rRESPA inner/middle/outer You are attempting to use rRESPA options with a pair style that diff --git a/src/update.h b/src/update.h index 954e9357a2..1fccec766d 100644 --- a/src/update.h +++ b/src/update.h @@ -83,16 +83,13 @@ E: Illegal integrate style Self-explanatory. -E: Cannot reset timestep with dump file already written to +E: Timestep must be >= 0 -Changing the timestep will confuse when a dump file is written. Use -the undump command, then restart the dump file. +Specified timestep is invalid. -E: Cannot reset timestep with restart file already written +E: Too big a timestep -Changing the timestep will confuse when a restart file is written. -Use the "restart 0" command to turn off restarts, then start them -again. +Specified timestep is too large. E: Cannot reset timestep with a time-dependent fix defined @@ -105,12 +102,4 @@ Dynamic regions (see the region command) have a time dependence. Thus you cannot change the timestep when one or more of these are defined. -E: Timestep must be >= 0 - -Specified timestep is invalid. - -E: Too big a timestep - -Specified timestep is too large. - */