diff --git a/doc/Section_errors.html b/doc/Section_errors.html index b7fbbbba7a..a6ca97835b 100644 --- a/doc/Section_errors.html +++ b/doc/Section_errors.html @@ -179,15 +179,9 @@ the bond topologies you have defined. neighbors for each atom. This likely means something is wrong with the bond topologies you have defined. -
Accelerated style in input script but no fix gpu +
64-bit atom IDs are not yet supported -
GPU acceleration requires fix gpu in the input script. - -
Accelerator sharing is not currently supported on system. - -
You cannot use more MPI processes than accelerators on the -system as currently configured. For NVIDIA GPUs, the compute -mode must be changed using nvidia-smi to support sharing. +
UNDOCUMENTED
All angle coeffs are not set @@ -204,12 +198,6 @@ bond_coeff command before running a simulation.
All dihedral coefficients must be set in the data file or by the dihedral_coeff command before running a simulation. -
All dipole moments are not set - -
For atom styles that define dipole moments for each atom type, all -moments must be set in the data file or by the dipole command before -running a simulation. -
All improper coeffs are not set
All improper coefficients must be set in the data file or by the @@ -227,11 +215,6 @@ command.
All pair coefficients must be set in the data file or by the pair_coeff command before running a simulation. -
All shapes are not set - -
All atom types must have a shape setting, even if the particles -are spherical. -
All universe/uloop variables must have same # of values
Self-explanatory. @@ -252,12 +235,12 @@ the atoms are too far apart to make a valid angle. a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid angle. -
Angle atoms %d %d %d missing on proc %d at step +
Angle atoms %d %d %d missing on proc %d at step %ld
One or more of 3 atoms needed to compute a particular angle are missing on this processor. Typically this is because the pairwise cutoff is set too short or the angle has blown apart and an atom is -too far away. +too far away. :dd
Angle coeff for hybrid has invalid style @@ -327,6 +310,10 @@ definitions.
Cannot attempt to open a 2nd input script, when the original file is still being processed. +
Append boundary must be shrink/minimum + +
UNDOCUMENTED +
Arccos of invalid value in variable formula
Argument of arccos() must be between -1 and 1. @@ -335,6 +322,18 @@ still being processed.
Argument of arcsin() must be between -1 and 1. +
Assigning ellipsoid parameters to non-ellipsoid atom + +
UNDOCUMENTED + +
Assigning line parameters to non-line atom + +
UNDOCUMENTED + +
Assigning tri parameters to non-tri atom + +
UNDOCUMENTED +
Atom IDs must be consecutive for velocity create loop all
Self-explanatory. @@ -397,6 +396,14 @@ read_restart, or create_box command.
The atom_style command cannot be used after a read_data, read_restart, or create_box command. +
Atom_style line can only be used in 2d simulations + +
UNDOCUMENTED + +
Atom_style tri can only be used in 3d simulations + +
UNDOCUMENTED +
Attempt to pop empty stack in fix box/relax
Internal LAMMPS error. Please report it to the developers. @@ -409,6 +416,14 @@ read_restart, or create_box command.
Cannot rescale a temperature that is already 0.0. +
BAD VECLINE COUNT: %s: %d %d: %d %d\n + +
UNDOCUMENTED + +
BAD VECLINE PTRS: %s: %d %d: %d\n + +
UNDOCUMENTED +
Bad FENE bond
Two atoms in a FENE bond have become so far apart that the bond cannot @@ -422,6 +437,10 @@ be computed.
Specified bond type is not valid. +
Bad fix ID in fix append_atoms command + +
UNDOCUMENTED +
Bad grid of processors
The 3d grid of processors defined by the processors command does not @@ -431,11 +450,23 @@ match the number of processors LAMMPS is being run on.
Kspace_modify value for the slab/volume keyword must be >= 2.0. +
Bad matrix inversion in mldivide3 + +
UNDOCUMENTED +
Bad principal moments
Fix rigid did not compute the principal moments of inertia of a rigid group of atoms correctly. +
Bad quadratic solve for particle/line collision + +
UNDOCUMENTED + +
Bad quadratic solve for particle/tri collision + +
UNDOCUMENTED +
Bias compute does not calculate a velocity bias
The specified compute must compute a bias for temperature. @@ -493,12 +524,12 @@ the atoms are too far apart to make a valid bond. a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid bond. -
Bond atoms %d %d missing on proc %d at step +
Bond atoms %d %d missing on proc %d at step %ld
One or both of 2 atoms needed to compute a particular bond are 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. +too far away. :dd
Bond coeff for hybrid has invalid style @@ -596,6 +627,14 @@ See the region prism command for details.
Only triclinic boxes can be used with off-diagonal pressure components. See the region prism command for details. +
Can only use -plog with multiple partitions + +
UNDOCUMENTED + +
Can only use -pscreen with multiple partitions + +
UNDOCUMENTED +
Can only use NEB with 1-processor replicas
This is current restriction for NEB as implemented in LAMMPS. @@ -612,6 +651,10 @@ See the region prism command for details.
Atoms can not be added afterwards to this fix option. +
Cannot append atoms to a triclinic box + +
UNDOCUMENTED +
Cannot change box to orthogonal when tilt is non-zero
Self-explanatory @@ -714,6 +757,14 @@ will assign the restart file info to actual atoms.
Self-explanatory. +
Cannot do GCMC on atoms in atom_modify first group + +
UNDOCUMENTED + +
Cannot dump JPG file + +
UNDOCUMENTED +
Cannot dump sort on atom IDs with no atom IDs defined
Self-explanatory. @@ -731,6 +782,14 @@ a list to enable the atom_modify first command.
These 2 options are contradictory. +
Cannot open -reorder file + +
UNDOCUMENTED + +
Cannot open ADP potential file %s + +
UNDOCUMENTED +
Cannot open AIREBO potential file %s
The specified AIREBO potential file cannot be opened. Check that the @@ -766,6 +825,10 @@ and name are correct.
The specified Tersoff potential file cannot be opened. Check that the path and name are correct. +
Cannot open custom file + +
UNDOCUMENTED +
Cannot open dir to search for restart file
Using a "*" in the name of the restart file will open the current @@ -844,21 +907,25 @@ but was unsuccessful. Check that the path and name are correct.
The default LAMMPS log file cannot be opened. Check that the directory you are running in allows for files to be created. -
Cannot open logfile %s - -
The LAMMPS log file specified in the input script cannot be opened. -Check that the path and name are correct. -
Cannot open logfile
The LAMMPS log file named in a command-line argument cannot be opened. Check that the path and name are correct. +
Cannot open logfile %s + +
The LAMMPS log file specified in the input script cannot be opened. +Check that the path and name are correct. +
Cannot open pair_write file
The specified output file for pair energies and forces cannot be opened. Check that the path and name are correct. +
Cannot open processors custom file + +
UNDOCUMENTED +
Cannot open restart file %s
Self-explanatory. @@ -946,10 +1013,6 @@ run a 2d simulation. all together (pair), or in pieces (inner/middle/outer). You can't do both. -
Cannot set dipole for this atom style - -
This atom style does not support dipole settings for each atom type. -
Cannot set dump_modify flush for dump xtc
Self-explanatory. @@ -959,6 +1022,10 @@ both.
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. +
Cannot set meso_rho for this atom style + +
UNDOCUMENTED +
Cannot set non-zero image flag for non-periodic dimension
Self-explanatory. @@ -967,14 +1034,18 @@ Instead they are defined on a per-atom basis in the data file.
Self-explanatory. +
Cannot set quaternion for atom that has none + +
UNDOCUMENTED +
Cannot set respa middle without inner/outer
In the rRESPA integrator, you must define both a inner and outer setting in order to use a middle setting. -
Cannot set shape for this atom style +
Cannot set theta for atom that is not a line -
The atom style does not support this setting. +
UNDOCUMENTED
Cannot set this attribute for this atom style @@ -988,6 +1059,14 @@ setting in order to use a middle setting.
Self-explanatory. +
Cannot use -cuda on without USER-CUDA installed + +
UNDOCUMENTED + +
Cannot use -reorder after -partition + +
UNDOCUMENTED +
Cannot use Ewald with 2d simulation
The kspace style ewald cannot be used in 2d simulations. You can use @@ -1053,6 +1132,10 @@ style.
This is a current restriction in LAMMPS. Use another minimizer style. +
Cannot use append_atoms in periodic dimension + +
UNDOCUMENTED +
Cannot use compute cluster/atom unless atoms have IDs
Atom IDs are used to identify clusters. @@ -1070,6 +1153,10 @@ used.
Your choice of atom style does not have bonds. +
Cannot use fix GPU with USER-CUDA mode enabled + +
UNDOCUMENTED +
Cannot use fix TMD unless atom map exists
Using this fix requires the ability to lookup an atom index, which is @@ -1138,6 +1225,30 @@ then the y dimension must be periodic.
When specifying a diagonal pressure component, the dimension must be periodic. +
Cannot use fix nvt/npt/nph with both xy dynamics and xy scaling + +
UNDOCUMENTED + +
Cannot use fix nvt/npt/nph with both xz dynamics and xz scaling + +
UNDOCUMENTED + +
Cannot use fix nvt/npt/nph with xy dynamics when y is non-periodic dimension + +
UNDOCUMENTED + +
Cannot use fix nvt/npt/nph with xz dynamics when z is non-periodic dimension + +
UNDOCUMENTED + +
Cannot use fix nvt/npt/nph with yz dynamics when z is non-periodic dimension + +
UNDOCUMENTED + +
Cannot use fix nvt/npt/nph withboth yz dynamics and yz scaling + +
UNDOCUMENTED +
Cannot use fix pour with triclinic box
This feature is not yet supported. @@ -1204,6 +1315,10 @@ in one command.
Self-explanatory. +
Cannot use force/hybrid_neigh with triclinic box + +
UNDOCUMENTED +
Cannot use force/neigh with triclinic box
This is a current limitation of the GPU implementation @@ -1213,6 +1328,10 @@ in LAMMPS.
No atoms in system have a non-zero charge. +
Cannot use lines with fix srd unless overlap is set + +
UNDOCUMENTED +
Cannot use neigh_modify exclude with GPU neighbor builds
This is a current limitation of the GPU implementation @@ -1224,21 +1343,53 @@ in LAMMPS. the simulation box is very small in some dimension, compared to the neighbor cutoff. Use the "nsq" style instead of "bin" style. -
Cannot use newton pair with GPU CHARMM pair style +
Cannot use newton pair with coul/long/gpu pair style -
See the newton command to change the setting. +
UNDOCUMENTED -
Cannot use newton pair with GPU Gay-Berne pair style +
Cannot use newton pair with gayberne/gpu pair style -
See the newton command to change the setting. +
UNDOCUMENTED -
Cannot use newton pair with GPU LJ pair style +
Cannot use newton pair with lj/charmm/coul/long/gpu pair style -
See the newton command to change the setting. +
UNDOCUMENTED -
Cannot use newton pair with GPU LJ96 pair style +
Cannot use newton pair with lj/class2/coul/long/gpu pair style -
See the newton command to change the setting. +
UNDOCUMENTED + +
Cannot use newton pair with lj/class2/gpu pair style + +
UNDOCUMENTED + +
Cannot use newton pair with lj/cut/coul/cut/gpu pair style + +
UNDOCUMENTED + +
Cannot use newton pair with lj/cut/coul/long/gpu pair style + +
UNDOCUMENTED + +
Cannot use newton pair with lj/cut/gpu pair style + +
UNDOCUMENTED + +
Cannot use newton pair with lj/expand/gpu pair style + +
UNDOCUMENTED + +
Cannot use newton pair with lj96/cut/gpu pair style + +
UNDOCUMENTED + +
Cannot use newton pair with morse/gpu pair style + +
UNDOCUMENTED + +
Cannot use newton pair with resquared/gpu pair style + +
UNDOCUMENTED
Cannot use non-zero forces in an energy minimization @@ -1261,6 +1412,10 @@ non-periodic z dimension. unless you use the kspace_modify command to define a 2d slab with a non-periodic z dimension. +
Cannot use order greater than 8 with pppm/gpu. + +
UNDOCUMENTED +
Cannot use pair hybrid with GPU neighbor builds
See documentation for fix gpu. @@ -1269,6 +1424,10 @@ non-periodic z dimension.
The correction factors are only currently defined for 3d systems. +
Cannot use processors part command without using partitions + +
UNDOCUMENTED +
Cannot use ramp in variable formula between runs
This is because the ramp() function is time dependent. @@ -1282,10 +1441,18 @@ create_box command has been used.
Atom IDs are not defined, so they cannot be used to identify an atom. +
Cannot use set mol with no molecule IDs defined + +
UNDOCUMENTED +
Cannot use swiggle in variable formula between runs
This is a function of elapsed time. +
Cannot use tris with fix srd unless overlap is set + +
UNDOCUMENTED +
Cannot use variable energy with constant force in fix addforce
This is because for constant force, LAMMPS can compute the change @@ -1317,6 +1484,10 @@ of velocity creation cannot be performed.
Cannot specify both options at the same time. +
Cannot zero Langevin force of 0 atoms + +
UNDOCUMENTED +
Cannot zero momentum of 0 atoms
The collection of atoms for which momentum is being computed has no @@ -1343,6 +1514,10 @@ triclinic.
Self-explanatory. +
Compute ID for compute slice does not exist + +
UNDOCUMENTED +
Compute ID for fix ave/atom does not exist
Self-explanatory. @@ -1468,30 +1643,17 @@ to be running a Peridynamics simulation.
This is an internal LAMMPS error. Please report it to the developers. -
Compute erotate/asphere cannot be used with atom attributes diameter or rmass +
Compute erotate/asphere requires atom style ellipsoid or line or tri -
These attributes override the shape and mass settings, so cannot be -used. - -
Compute erotate/asphere requires atom attributes angmom, quat, shape - -
An atom style that defines these attributes must be used. +
UNDOCUMENTED
Compute erotate/asphere requires extended particles
This compute cannot be used with point paritlces. -
Compute erotate/sphere requires atom attribute omega +
Compute erotate/sphere requires atom style sphere -
An atom style that defines this attribute must be used. - -
Compute erotate/sphere requires atom attribute radius or shape - -
An atom style that defines these attributes must be used. - -
Compute erotate/sphere requires spherical particle shapes - -
Self-explanatory. +
UNDOCUMENTED
Compute event/displace has invalid fix event assigned @@ -1526,6 +1688,14 @@ developers.
Self-explanatory. +
Compute nve/asphere requires atom style ellipsoid + +
UNDOCUMENTED + +
Compute nvt/nph/npt asphere requires atom style ellipsoid + +
UNDOCUMENTED +
Compute pair must use group all
Pair styles accumlate energy on all atoms. @@ -1622,14 +1792,49 @@ togther. E.g. bond and angle quantities cannot be mixed.
Self-explanatory. -
Compute temp/asphere cannot be used with atom attributes diameter or rmass +
Compute slice compute array is accessed out-of-range -
These attributes override the shape and mass settings, so cannot be -used. +
UNDOCUMENTED -
Compute temp/asphere requires atom attributes angmom, quat, shape +
Compute slice compute does not calculate a global array -
An atom style that defines these attributes must be used. +
UNDOCUMENTED + +
Compute slice compute does not calculate a global vector + +
UNDOCUMENTED + +
Compute slice compute does not calculate global vector or array + +
UNDOCUMENTED + +
Compute slice compute vector is accessed out-of-range + +
UNDOCUMENTED + +
Compute slice fix array is accessed out-of-range + +
UNDOCUMENTED + +
Compute slice fix does not calculate a global array + +
UNDOCUMENTED + +
Compute slice fix does not calculate a global vector + +
UNDOCUMENTED + +
Compute slice fix does not calculate global vector or array + +
UNDOCUMENTED + +
Compute slice fix vector is accessed out-of-range + +
UNDOCUMENTED + +
Compute temp/asphere requires atom style ellipsoid + +
UNDOCUMENTED
Compute temp/asphere requires extended particles @@ -1647,17 +1852,9 @@ used.
Self-explanatory. -
Compute temp/sphere requires atom attribute omega +
Compute temp/sphere requires atom style sphere -
An atom style that defines this attribute must be used. - -
Compute temp/sphere requires atom attribute radius or shape - -
An atom style that defines these attributes must be used. - -
Compute temp/sphere requires spherical particle shapes - -
Self-explanatory. +
UNDOCUMENTED
Compute ti kspace style does not exist @@ -1703,10 +1900,26 @@ temperature is 0.0.
The FFT setup in pppm failed. +
Could not create 3d grid of processors + +
UNDOCUMENTED +
Could not create 3d remap plan
The FFT setup in pppm failed. +
Could not create numa 3d grid of processors + +
UNDOCUMENTED + +
Could not create numa grid of processors + +
UNDOCUMENTED + +
Could not create twolevel 3d grid of processors + +
UNDOCUMENTED +
Could not find atom_modify first group ID
Self-explanatory. @@ -1771,18 +1984,6 @@ temperature is 0.0.
Group ID used in the displace_box command does not exist. -
Could not find dump cfg compute ID - -
Self-explanatory. - -
Could not find dump cfg fix ID - -
Self-explanatory. - -
Could not find dump cfg variable name - -
Self-explanatory. -
Could not find dump custom compute ID
The compute ID needed by dump custom to compute a per-atom quantity @@ -1864,10 +2065,6 @@ does not exist.
Self-explanatory. -
Could not find/initialize a specified accelerator device - -
Your GPU setup is invalid. -
Could not find set group ID
Group ID specified in set command does not exist. @@ -1929,11 +2126,6 @@ does not exist.
Self-explanatory. -
Could not set finite-size particle attribute in fix rigid - -
The particle has a finite size but its attributes could not be -determined. -
Coulomb cutoffs of pair hybrid sub-styles do not match
If using a Kspace solver, all Coulomb cutoffs of long pair styles must @@ -2038,12 +2230,12 @@ or the atoms are too far apart to make a valid dihedral. on a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid dihedral. -
Dihedral atoms %d %d %d %d missing on proc %d at step +
Dihedral atoms %d %d %d %d missing on proc %d at step %ld
One or more of 4 atoms needed to compute a particular dihedral are missing on this processor. Typically this is because the pairwise cutoff is set too short or the dihedral has blown apart and an atom is -too far away. +too far away. :dd
Dihedral charmm is incompatible with Pair style @@ -2106,11 +2298,6 @@ definitions.
The dimension command cannot be used after a read_data, read_restart, or create_box command. -
Dipole command before simulation box is defined - -
The dipole command cannot be used before a read_data, -read_restart, or create_box command. -
Displace_atoms command before simulation box is defined
The displace_atoms command cannot be used before a read_data, @@ -2144,18 +2331,13 @@ model. used. Most likely, one or more atoms have been blown out of the simulation box to a great distance. -
Double precision is not supported on this accelerator. +
Dump cfg arguments can not mix xs|ys|zs with xsu|ysu|zsu -
In this case, you must compile the GPU library for single precision. +
UNDOCUMENTED -
Dump cfg and fix not computed at compatible times +
Dump cfg arguments must start with 'id type xs ys zs' or 'id type xsu ysu zsu' -
The fix must produce per-atom quantities on timesteps that dump cfg -needs them. - -
Dump cfg arguments must start with 'id type xs ys zs' - -
This is a requirement of the CFG output format. +
This is a requirement of the CFG output format. :dd
Dump cfg requires one snapshot per file @@ -2215,6 +2397,22 @@ dump output.
The variable must return a timestep greater than the current timestep. +
Dump image bond not allowed with no bond types + +
UNDOCUMENTED + +
Dump image cannot perform sorting + +
UNDOCUMENTED + +
Dump image persp option is not yet supported + +
UNDOCUMENTED + +
Dump image requires one snapshot per file + +
UNDOCUMENTED +
Dump local and fix not computed at compatible times
The fix must produce per-atom quantities on timesteps that dump local @@ -2264,6 +2462,14 @@ needs them.
Self-explanatory. +
Dump modify bcolor not allowed with no bond types + +
UNDOCUMENTED + +
Dump modify bdiam not allowed with no bond types + +
UNDOCUMENTED +
Dump modify compute ID does not compute per-atom array
Self-explanatory. @@ -2362,15 +2568,15 @@ variable doc page for ideas on how to make this work.
The quantity being read is a floating point or non-numeric value. -
Failed to allocate %d bytes for array %s +
Failed to allocate %ld bytes for array %s
Your LAMMPS simulation has run out of memory. You need to run a -smaller simulation or on more processors. +smaller simulation or on more processors. :dd -
Failed to reallocate %d bytes for array %s +
Failed to reallocate %ld bytes for array %s
Your LAMMPS simulation has run out of memory. You need to run a -smaller simulation or on more processors. +smaller simulation or on more processors. :dd
Fewer SRD bins than processors in some dimension @@ -2380,9 +2586,21 @@ smaller simulation or on more processors.
Self-explanatory. -
Fix gpu split must be positive for hybrid pair styles. +
Fix GCMC incompatible with given pair_style -
See documentation for fix gpu. +
UNDOCUMENTED + +
Fix GCMC molecule command requires atom attribute molecule + +
UNDOCUMENTED + +
Fix GCMC molecule feature does not yet work + +
UNDOCUMENTED + +
Fix GPU split must be positive for hybrid pair styles + +
UNDOCUMENTED
Fix ID for compute atom/molecule does not exist @@ -2392,6 +2610,10 @@ smaller simulation or on more processors.
Self-explanatory. +
Fix ID for compute slice does not exist + +
UNDOCUMENTED +
Fix ID for fix ave/atom does not exist
Self-explanatory. @@ -2420,26 +2642,11 @@ smaller simulation or on more processors.
Self-explanatory. -
Fix SRD cannot have both atom attributes angmom and omega - -
Use either spheroid solute particles or fully generalized -aspherical solute particles. -
Fix SRD no-slip requires atom attribute torque
This is because the SRD collisions will impart torque to the solute particles. -
Fix SRD requires atom attribute angmom or omega - -
This is because the SRD collisions with cause the solute particles to -rotate. - -
Fix SRD requires atom attribute radius or shape - -
This is because the solute particles must be finite-size particles, -not point particles. -
Fix SRD: bad bin assignment for SRD advection
Something has gone wrong in your SRD model; try using more @@ -2520,6 +2727,34 @@ to a larger value, and re-compile the code.
A variable used by fix ave/atom must generate per-atom values. +
Fix ave/correlate compute does not calculate a scalar + +
UNDOCUMENTED + +
Fix ave/correlate compute does not calculate a vector + +
UNDOCUMENTED + +
Fix ave/correlate compute vector is accessed out-of-range + +
UNDOCUMENTED + +
Fix ave/correlate fix does not calculate a scalar + +
UNDOCUMENTED + +
Fix ave/correlate fix does not calculate a vector + +
UNDOCUMENTED + +
Fix ave/correlate fix vector is accessed out-of-range + +
UNDOCUMENTED + +
Fix ave/correlate variable is not equal-style variable + +
UNDOCUMENTED +
Fix ave/histo cannot input local values in scalar mode
Self-explanatory. @@ -2862,10 +3097,34 @@ heat to be invalid.
Fixes generate their values on specific timesteps. The variable is requesting the values on a non-allowed timestep. +
Fix langevin angmom require atom style ellipsoid + +
UNDOCUMENTED + +
Fix langevin angmom requires atom style ellipsoid + +
UNDOCUMENTED + +
Fix langevin angmom requires extended particles + +
UNDOCUMENTED + +
Fix langevin omega require atom style sphere + +
UNDOCUMENTED + +
Fix langevin omega requires extended particles + +
UNDOCUMENTED +
Fix langevin period must be > 0.0
The time window for temperature relaxation must be > 0 +
Fix langevin variable returned negative temperature + +
UNDOCUMENTED +
Fix momentum group has no atoms
Self-explanatory. @@ -2910,65 +3169,66 @@ requesting the values on a non-allowed timestep.
Self-explanatory. -
Fix npt/nph has tilted box too far - box flips are not yet implemented +
Fix npt/nph has tilted box too far in one step - periodic cell is too far from equilibrium state -
This feature has not yet been added. However, if you are applying -an off-diagonal pressure to a fluid, the box may want to tilt indefinitely, -because the fluid cannot support the pressure you are imposing. - -
Fix nve/asphere cannot be used with atom attributes diameter or rmass - -
These attributes override the shape and mass settings, so cannot be -used. - -
Fix nve/asphere requires atom attributes angmom, quat, torque, shape - -
An atom style that specifies these quantities is needed. +
UNDOCUMENTED
Fix nve/asphere requires extended particles
This fix can only be used for particles with a shape setting. -
Fix nve/sphere requires atom attribute diameter or shape +
Fix nve/asphere/noforce requires atom style ellipsoid -
An atom style that specifies these quantities is needed. +
UNDOCUMENTED + +
Fix nve/asphere/noforce requires extended particles + +
UNDOCUMENTED + +
Fix nve/line can only be used for 2d simulations + +
UNDOCUMENTED + +
Fix nve/line can only be used for 3d simulations + +
UNDOCUMENTED + +
Fix nve/line requires atom style line + +
UNDOCUMENTED + +
Fix nve/line requires line particles + +
UNDOCUMENTED
Fix nve/sphere requires atom attribute mu
An atom style with this attribute is needed. -
Fix nve/sphere requires atom attributes omega, torque +
Fix nve/sphere requires atom style sphere -
An atom style with these attributes is needed. +
UNDOCUMENTED
Fix nve/sphere requires extended particles
This fix can only be used for particles of a finite size. -
Fix nve/sphere requires spherical particle shapes +
Fix nve/tri requires atom style tri -
Self-explanatory. +
UNDOCUMENTED -
Fix nvt/nph/npt asphere cannot be used with atom attributes diameter or rmass +
Fix nve/tri requires tri particles -
Those attributes are for spherical particles. - -
Fix nvt/nph/npt asphere requires atom attributes quat, angmom, torque, shape - -
Those attributes are what are used to define aspherical particles. +
UNDOCUMENTED
Fix nvt/nph/npt asphere requires extended particles
The shape setting for a particle in the fix group has shape = 0.0, which means it is a point particle. -
Fix nvt/nph/npt sphere requires atom attribute diameter or shape +
Fix nvt/nph/npt sphere requires atom style sphere -
An atom style that specifies these quantities is needed. - -
Fix nvt/nph/npt sphere requires atom attributes omega, torque - -
Those attributes are what are used to define spherical particles. +
UNDOCUMENTED
Fix nvt/npt/nph damping parameters must be > 0.0 @@ -2978,10 +3238,6 @@ which means it is a point particle.
This fix can only be used for particles of a finite size. -
Fix nvt/sphere requires spherical particle shapes - -
Self-explanatory. -
Fix orient/fcc file open failed
The fix orient/fcc command could not open a specified file. @@ -3039,14 +3295,30 @@ was exceeded.
Self-explanatory. +
Fix restrain requires an atom map, see atom_modify + +
UNDOCUMENTED +
Fix rigid atom has non-zero image flag in a non-periodic dimension
You cannot set image flags for non-periodic dimensions. +
Fix rigid langevin period must be > 0.0 + +
UNDOCUMENTED +
Fix rigid molecule requires atom attribute molecule
Self-explanatory. +
Fix rigid xy torque cannot be on for 2d simulation + +
UNDOCUMENTED + +
Fix rigid z force cannot be on for 2d simulation + +
UNDOCUMENTED +
Fix rigid/nvt period must be > 0.0
Self-explanatory @@ -3179,6 +3451,10 @@ needs them.
Fixes generate their values on specific timesteps. Compute sum is requesting a value on a non-allowed timestep. +
Fix used in compute slice not computed at compatible time + +
UNDOCUMENTED +
Fix viscosity swap value must be positive
Self-explanatory. @@ -3191,47 +3467,35 @@ requesting a value on a non-allowed timestep.
Self-explanatory. -
Fix wall/colloid cannot be used with atom attribute diameter +
Fix wall/colloid requires atom style sphere -
Only finite-size particles defined by the shape command can be used. - -
Fix wall/colloid requires atom attribute shape - -
Self-explanatory. +
UNDOCUMENTED
Fix wall/colloid requires extended particles
Self-explanatory. -
Fix wall/colloid requires spherical particles - -
Self-explanatory. -
Fix wall/gran is incompatible with Pair style
Must use a granular pair style to define the parameters needed for this fix. -
Fix wall/gran requires atom attributes radius, omega, torque +
Fix wall/gran requires atom style sphere -
The atom style defined does not have these attributes. +
UNDOCUMENTED -
Fix wall/region colloid cannot be used with atom attribute diameter +
Fix wall/piston command only available at zlo -
Only finite-size particles defined by the shape command can be used. +
UNDOCUMENTED -
Fix wall/region colloid requires atom attribute shape +
Fix wall/region colloid requires atom style sphere -
Self-explanatory. +
UNDOCUMENTED
Fix wall/region colloid requires extended particles
Self-explanatory. -
Fix wall/region colloid requires spherical particles - -
Self-explanatory. -
Fix wall/region cutoff <= 0.0
Self-explanatory. @@ -3252,15 +3516,6 @@ this fix.
When using a "*" in the restart file name, no matching file was found. -
GPU is not the first fix for this run - -
This is the way the fix must be defined in your input script. - -
GPU library not compiled for this accelerator - -
The GPU library was not built for your accelerator. Check the arch flag in -lib/gpu. -
Gmask function in equal-style variable formula
Gmask is per-atom operation. @@ -3298,6 +3553,10 @@ create_box command.
A region ID used in the group command does not exist. +
Illega dump_modify command + +
UNDOCUMENTED +
Illegal ... command
Self-explanatory. Check the input script syntax and compare to the @@ -3319,13 +3578,13 @@ invalid.
One or more of the coefficients defined in the potential file is invalid. -
Illegal chemical element names +
Illegal fix wall/piston velocity -
The name is too long to be a chemical element. +
UNDOCUMENTED -
Illegal fix gpu command +
Illegal integrate style -
Self-explanatory. +
UNDOCUMENTED
Illegal number of angle table entries @@ -3355,12 +3614,12 @@ or the atoms are too far apart to make a valid improper. on a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid improper. -
Improper atoms %d %d %d %d missing on proc %d at step +
Improper atoms %d %d %d %d missing on proc %d at step %ld
One or more of 4 atoms needed to compute a particular improper are missing on this processor. Typically this is because the pairwise cutoff is set too short or the improper has blown apart and an atom is -too far away. +too far away. :dd
Improper coeff for hybrid has invalid style @@ -3418,6 +3677,14 @@ definitions.
If itype and jtype are the same, then their maxbond and newtype settings must also be the same. +
Inconsistent line segment in data file + +
UNDOCUMENTED + +
Inconsistent triangle in data file + +
UNDOCUMENTED +
Incorrect args for angle coefficients
Self-explanatory. Check the input script or data file. @@ -3447,6 +3714,10 @@ settings must also be the same.
Number of values per atom line in the data file is not consistent with the atom style. +
Incorrect bonus data format in data file + +
UNDOCUMENTED +
Incorrect boundaries with slab Ewald
Must have periodic x,y dimensions and non-periodic z dimension to use @@ -3457,6 +3728,10 @@ the atom style.
Must have periodic x,y dimensions and non-periodic z dimension to use 2d slab option with PPPM. +
Incorrect element names in ADP potential file + +
UNDOCUMENTED +
Incorrect element names in EAM potential file
The element names in the EAM file do not match those requested. @@ -3543,9 +3818,13 @@ simulation box.
Eigensolve for rigid body was not sufficiently accurate. -
Insufficient memory on accelerator. +
Insufficient Jacobi rotations for triangle -
Self-explanatory. +
UNDOCUMENTED + +
Invalid -reorder N value + +
UNDOCUMENTED
Invalid Boolean syntax in if command @@ -3573,6 +3852,10 @@ types.
Self-explanatory. +
Invalid argument for fix nphug + +
UNDOCUMENTED +
Invalid atom ID in Angles section of data file
Atom IDs must be positive integers and within range of defined @@ -3587,6 +3870,10 @@ atoms.
Atom IDs must be positive integers and within range of defined atoms. +
Invalid atom ID in Bonus section of data file + +
UNDOCUMENTED +
Invalid atom ID in Dihedrals section of data file
Atom IDs must be positive integers and within range of defined @@ -3619,6 +3906,10 @@ atoms.
The create_box command specified the range of valid atom types. An invalid type is being requested. +
Invalid atom type in fix GCMC command + +
UNDOCUMENTED +
Invalid atom type in fix bond/create command
Self-explanatory. @@ -3680,6 +3971,14 @@ types.
Cannot set class 2 coeffs in data file for this dihedral style. +
Invalid color in dump_modify command + +
UNDOCUMENTED + +
Invalid color map in dump_modify command + +
UNDOCUMENTED +
Invalid command-line argument
One or more command-line arguments is invalid. Check the syntax of @@ -3753,6 +4052,10 @@ the command you are using to launch LAMMPS.
Atom style does not allow dihedrals. +
Invalid data file section: Ellipsoids + +
UNDOCUMENTED +
Invalid data file section: EndBondTorsion Coeffs
Atom style does not allow dihedrals. @@ -3765,10 +4068,18 @@ the command you are using to launch LAMMPS.
Atom style does not allow impropers. +
Invalid data file section: Lines + +
UNDOCUMENTED +
Invalid data file section: MiddleBondTorsion Coeffs
Atom style does not allow dihedrals. +
Invalid data file section: Triangles + +
UNDOCUMENTED +
Invalid delta_conf in tad command
The value must be between 0 and 1 inclusive. @@ -3777,6 +4088,10 @@ the command you are using to launch LAMMPS.
Density value cannot be <= 0.0. +
Invalid diameter in set command + +
UNDOCUMENTED +
Invalid dihedral style
The choice of dihedral style is unknown. @@ -3786,13 +4101,9 @@ the command you are using to launch LAMMPS.
Dihedral type must be positive integer and within range of specified dihedral types. -
Invalid dipole line in data file +
Invalid dipole length in set command -
Self-explanatory. - -
Invalid dipole value - -
Self-explanatory. +
UNDOCUMENTED
Invalid dump dcd filename @@ -3803,6 +4114,34 @@ or cause multiple files to be written.
Dump frequency must be 1 or greater. +
Invalid dump image color range + +
UNDOCUMENTED + +
Invalid dump image element name + +
UNDOCUMENTED + +
Invalid dump image filename + +
UNDOCUMENTED + +
Invalid dump image persp value + +
UNDOCUMENTED + +
Invalid dump image theta value + +
UNDOCUMENTED + +
Invalid dump image up vector + +
UNDOCUMENTED + +
Invalid dump image zoom value + +
UNDOCUMENTED +
Invalid dump style
The choice of dump style is unknown. @@ -3821,6 +4160,10 @@ to be written by each processor.
Operator keyword used for threshold specification in not recognized. +
Invalid entry in reorder file + +
UNDOCUMENTED +
Invalid fix ID in variable formula
The fix is not recognized. @@ -3960,6 +4303,14 @@ improper types.
The choice of kspace style is unknown. +
Invalid length in set command + +
UNDOCUMENTED + +
Invalid mass in set command + +
UNDOCUMENTED +
Invalid mass line in data file
Self-explanatory. @@ -4000,6 +4351,10 @@ kspace, etc.
Length of read-in pair table is invalid +
Invalid partitions in processors part command + +
UNDOCUMENTED +
Invalid radius in Atoms section of data file
Radius must be >= 0.0. @@ -4043,17 +4398,17 @@ integer less than or equal to 900 million.
The initial seed for this random number generator must be a positive integer. -
Invalid shape line in data file +
Invalid shape in Ellipsoids section of data file -
Self-explanatory. +
UNDOCUMENTED -
Invalid shape line in data file +
Invalid shape in Triangles section of data file -
Self-explanatory. +
UNDOCUMENTED -
Invalid shape value +
Invalid shape in set command -
Self-explanatory. +
UNDOCUMENTED
Invalid shear direction for fix wall/gran @@ -4087,20 +4442,11 @@ integer.
The value must be greater than 0.0. -
Invalid type for dipole set - -
Dipole command must set a type from 1-N where N is the number of atom -types. -
Invalid type for mass set
Mass command must set a type from 1-N where N is the number of atom types. -
Invalid type for shape set - -
Atom type is out of bounds. -
Invalid value in set command
The value specified for the setting is invalid, likely because it is @@ -4114,14 +4460,14 @@ too small or too large.
Self-explanatory. -
Invalid variable name in variable formula - -
Variable name is not recognized. -
Invalid variable name
Variable name used in an input script line is invalid. +
Invalid variable name in variable formula + +
Variable name is not recognized. +
Invalid variable style with next command
Variable styles equal and world cannot be used in a next @@ -4166,6 +4512,10 @@ Coulombic component be selected.
Self-explanatory. +
Kspace style pppm/tip4p requires newton on + +
UNDOCUMENTED +
Kspace style requires atom attribute q
The atom style defined does not have these attributes. @@ -4207,6 +4557,18 @@ sc, bcc, or fcc lattice.
Self-explanatory. +
Lost atoms via displace_atoms: original %ld current %ld + +
UNDOCUMENTED + +
Lost atoms via displace_box: original %ld current %ld + +
UNDOCUMENTED + +
Lost atoms: original %ld current %ld + +
UNDOCUMENTED +
MEAM library error %d
A call to the MEAM Fortran library returned an error. @@ -4357,6 +4719,10 @@ defines AngleAngle Coeffs.
Must use an improper_style command before reading a data file that defines Improper Coeffs. +
Must define lattice to append_atoms + +
UNDOCUMENTED +
Must define pair_style before Pair Coeffs
Must use a pair_style command before reading a data file that defines @@ -4379,11 +4745,23 @@ the -partition command-line option.
The Atoms section of a data file must come before a Dihedrals section. +
Must read Atoms before Ellipsoids + +
UNDOCUMENTED +
Must read Atoms before Impropers
The Atoms section of a data file must come before an Impropers section. +
Must read Atoms before Lines + +
UNDOCUMENTED + +
Must read Atoms before Triangles + +
UNDOCUMENTED +
Must read Atoms before Velocities
The Atoms section of a data file must come before a Velocities @@ -4394,6 +4772,10 @@ section.
Cannot use just the inner or outer option with respa without using the other. +
Must shrink-wrap piston boundary + +
UNDOCUMENTED +
Must specify a region in fix deposit
The region keyword must be specified with this fix. @@ -4459,6 +4841,14 @@ force during minimization.
Self-explanatory. +
NL ramp in wall/piston only implemented in zlo for now + +
UNDOCUMENTED + +
Needed bonus data not in data file + +
UNDOCUMENTED +
Needed topology not in data file
The header of the data file indicated that bonds or angles or @@ -4523,6 +4913,10 @@ the special bonds list to allow for additional bonds to be formed.
The newton command cannot be used to change the newton bond value after a read_data, read_restart, or create_box command. +
No OpenMP support compiled in + +
UNDOCUMENTED +
No angle style is defined for compute angle/local
Self-explanatory. @@ -4565,6 +4959,10 @@ output to dump file.
Self-explanatory. +
No ellipsoids allowed with this atom style + +
UNDOCUMENTED +
No fix gravity defined for fix pour
Cannot add poured particles without gravity to move them. @@ -4577,6 +4975,14 @@ output to dump file.
Self-explanatory. Check data file. +
No lines allowed with this atom style + +
UNDOCUMENTED + +
No matching element in ADP potential file + +
UNDOCUMENTED +
No matching element in EAM potential file
The EAM potential file does not contain elements that match the @@ -4602,6 +5008,10 @@ requested elements.
The fix specification did not end up defining any rigid bodies. +
No triangles allowed with this atom style + +
UNDOCUMENTED +
Non digit character between brackets in variable
Self-explantory. @@ -4611,6 +5021,14 @@ requested elements.
Swap frequency in temper command must evenly divide the total # of timesteps. +
Nprocs not a multiple of N for -reorder + +
UNDOCUMENTED + +
Numeric index is out of bounds + +
UNDOCUMENTED +
One or more atoms belong to multiple rigid bodies
Two or more rigid bodies defined by the fix rigid command cannot @@ -4621,6 +5039,18 @@ contain the same atom.
Any rigid body defined by the fix rigid command must contain 2 or more atoms. +
Only zhi currently implemented for append_atom + +
UNDOCUMENTED + +
Only zhi currently implemented for append_atoms + +
UNDOCUMENTED + +
Out of memory on GPGPU + +
UNDOCUMENTED +
Out of range atoms - cannot compute PPPM
One or more atoms are attempting to map their charge to a PPPM grid @@ -4680,18 +5110,54 @@ read_restart, or create_box command.
Self-explanatory. +
Package command after simulation box is defined + +
UNDOCUMENTED + +
Package cuda command without USER-CUDA installed + +
UNDOCUMENTED + +
Pair brownian requires atom style sphere + +
UNDOCUMENTED + +
Pair brownian requires extended particles + +
UNDOCUMENTED + +
Pair brownian requires monodisperse particles + +
UNDOCUMENTED + +
Pair brownian/poly requires atom style sphere + +
UNDOCUMENTED + +
Pair brownian/poly requires extended particles + +
UNDOCUMENTED + +
Pair brownian/poly requires newton pair off + +
UNDOCUMENTED +
Pair coeff for hybrid has invalid style
Style in pair coeff must have been listed in pair_style command. +
Pair coul/wolf requires atom attribute q + +
UNDOCUMENTED +
Pair cutoff < Respa interior cutoff
One or more pairwise cutoffs are too short to use with the specified rRESPA cutoffs. -
Pair dipole/cut requires atom attributes q, mu, torque, dipole +
Pair dipole/cut requires atom attributes q, mu, torque -
An atom style that specifies these quantities is needed. +
UNDOCUMENTED
Pair distance < table inner cutoff @@ -4705,22 +5171,30 @@ rRESPA cutoffs.
Use the communicate vel yes command to enable this. -
Pair gayberne cannot be used with atom attribute diameter - -
Finite-size particles must be defined with the shape command. -
Pair gayberne epsilon a,b,c coeffs are not all set
Each atom type involved in pair_style gayberne must have these 3 coefficients set at least once. -
Pair gayberne requires atom attributes quat, torque, shape +
Pair gayberne requires atom style ellipsoid -
An atom style that defines these attributes must be used. +
UNDOCUMENTED -
Pair granular requires atom attributes radius, omega, torque +
Pair gayberne requires atoms with same type have same shape -
The atom style defined does not have these attributes. +
UNDOCUMENTED + +
Pair gayberne/gpu requires atom style ellipsoid + +
UNDOCUMENTED + +
Pair gayberne/gpu requires atoms with same type have same shape + +
UNDOCUMENTED + +
Pair granular requires atom style sphere + +
UNDOCUMENTED
Pair granular requires ghost atoms store velocity @@ -4750,31 +5224,57 @@ rRESPA cutoffs.
The specified cutoffs for the pair style are inconsistent. -
Pair lubricate cannot be used with atom attributes diameter or rmass +
Pair line/lj requires atom style line -
These attributes override the shape and mass settings, so cannot be -used. +
UNDOCUMENTED -
Pair lubricate requires atom attribute omega or angmom +
Pair lubricate requires atom style sphere -
An atom style that defines these attributes must be used. - -
Pair lubricate requires atom attributes torque and shape - -
An atom style that defines these attributes must be used. - -
Pair lubricate requires extended particles - -
This pair style can only be used for particles with a shape -setting. +
UNDOCUMENTED
Pair lubricate requires ghost atoms store velocity
Use the communicate vel yes command to enable this. -
Pair lubricate requires spherical, mono-disperse particles +
Pair lubricate requires monodisperse particles -
This is a current restriction of this pair style. +
UNDOCUMENTED + +
Pair lubricate/poly requires atom style sphere + +
UNDOCUMENTED + +
Pair lubricate/poly requires extended particles + +
UNDOCUMENTED + +
Pair lubricate/poly requires ghost atoms store velocity + +
UNDOCUMENTED + +
Pair lubricate/poly requires newton pair off + +
UNDOCUMENTED + +
Pair lubricateU requires atom style sphere + +
UNDOCUMENTED + +
Pair lubricateU requires ghost atoms store velocity + +
UNDOCUMENTED + +
Pair lubricateU requires monodisperse particles + +
UNDOCUMENTED + +
Pair lubricateU/poly requires ghost atoms store velocity + +
UNDOCUMENTED + +
Pair lubricateU/poly requires newton pair off + +
UNDOCUMENTED
Pair peri lattice is not identical in x, y, and z @@ -4789,10 +5289,6 @@ setting.
Even for atomic systems, an atom map is required to find Peridynamic bonds. Use the atom_modify command to define one. -
Pair resquared cannot be used with atom attribute diameter - -
This attribute overrides the shape settings, so cannot be used. -
Pair resquared epsilon a,b,c coeffs are not all set
Self-explanatory. @@ -4801,9 +5297,17 @@ bonds. Use the atom_modify command to define one.
Self-explanatory. -
Pair resquared requires atom attributes quat, torque, shape +
Pair resquared requires atom style ellipsoid -
An atom style that defines these attributes must be used. +
UNDOCUMENTED + +
Pair resquared/gpu requires atom style ellipsoid + +
UNDOCUMENTED + +
Pair resquared/gpu requires atoms with same type have same shape + +
UNDOCUMENTED
Pair style AIREBO requires atom IDs @@ -4850,6 +5354,10 @@ potential.
See the newton command. This is a restriction to use the Tersoff potential. +
Pair style born/coul/Wolf requires atom attribute q + +
UNDOCUMENTED +
Pair style born/coul/long requires atom attribute q
An atom style that defines this attribute must be used. @@ -4866,6 +5374,14 @@ potential.
The atom style defined does not have these attributes. +
Pair style coul/long/gpu requires atom attribute q + +
UNDOCUMENTED + +
Pair style does not have single field requested by compute pair/local + +
UNDOCUMENTED +
Pair style does not support bond_style quartic
The pair style does not have a single() function, so it can @@ -4948,6 +5464,10 @@ then a kspace style must also be used.
The atom style defined does not have these attributes. +
Pair style lj/charmm/coul/long/gpu requires atom attribute q + +
UNDOCUMENTED +
Pair style lj/class2/coul/cut requires atom attribute q
The atom style defined does not have this attribute. @@ -4956,14 +5476,26 @@ then a kspace style must also be used.
The atom style defined does not have this attribute. +
Pair style lj/class2/coul/long/gpu requires atom attribute q + +
UNDOCUMENTED +
Pair style lj/cut/coul/cut requires atom attribute q
The atom style defined does not have this attribute. +
Pair style lj/cut/coul/cut/gpu requires atom attribute q + +
UNDOCUMENTED +
Pair style lj/cut/coul/long requires atom attribute q
The atom style defined does not have this attribute. +
Pair style lj/cut/coul/long/gpu requires atom attribute q + +
UNDOCUMENTED +
Pair style lj/cut/coul/long/tip4p requires atom IDs
There are no atom IDs defined in the system and the TIP4P potential @@ -4982,15 +5514,9 @@ molecule adds forces to atoms owned by other processors.
An atom_style with this attribute is needed. -
Pair style peri_lps requires atom style peri +
Pair style peri requires atom style peri -
This is because atom style peri stores quantities needed by -the peridynamic potential. - -
Pair style peri_pmb requires atom style peri - -
This is because atom style peri stores quantities needed by -the peridynamic potential. +
UNDOCUMENTED
Pair style reax requires atom IDs @@ -5014,17 +5540,17 @@ long-range solver starts at that cutoff.
This is a current restriction of this pair potential. -
Pair yukawa/colloid cannot be used with atom attribute diameter +
Pair tri/lj requires atom style tri -
Only finite-size particles defined by the shape command can be used. +
UNDOCUMENTED -
Pair yukawa/colloid requires atom attribute shape +
Pair yukawa/colloid requires atom style sphere -
Self-explanatory. +
UNDOCUMENTED -
Pair yukawa/colloid requires spherical particles +
Pair yukawa/colloid requires atoms with same type have same radius -
Self-explanatory. +
UNDOCUMENTED
Pair_coeff command before pair_style is defined @@ -5082,6 +5608,10 @@ processor must fit in 32-bit integer.
Self-explanatory. +
Potential energy ID for fix nvt/nph/npt does not exist + +
UNDOCUMENTED +
Potential file has duplicate entry
The potential file for a SW or Tersoff potential has more than @@ -5119,6 +5649,10 @@ exist.
The compute ID needed to compute pressure for thermodynamics does not exist. +
Pressure control can not be used with fix nvt + +
Self-explanatory. +
Pressure control can not be used with fix nvt/asphere
Self-explanatory. @@ -5131,7 +5665,7 @@ exist.
Self-explanatory. -
Pressure control can not be used with fix nvt +
Pressure control must be used with fix nph
Self-explanatory. @@ -5143,7 +5677,11 @@ exist.
Self-explanatory. -
Pressure control must be used with fix nph +
Pressure control must be used with fix nphug + +
UNDOCUMENTED + +
Pressure control must be used with fix npt
Self-explanatory. @@ -5155,10 +5693,6 @@ exist.
Self-explanatory. -
Pressure control must be used with fix npt - -
Self-explanatory. -
Processor count in z must be 1 for 2d simulation
Self-explanatory. @@ -5173,10 +5707,25 @@ of processors LAMMPS is running on.
The processors command cannot be used after a read_data, read_restart, or create_box command. -
Quaternion creation numeric error +
Processors custom grid file is inconsistent -
A numeric error occurred in the creation of a rigid body by the fix -rigid command. +
UNDOCUMENTED + +
Processors custom grid file is invalid + +
UNDOCUMENTED + +
Processors grid numa and map style are incompatible + +
UNDOCUMENTED + +
Processors part option and grid style are incompatible + +
UNDOCUMENTED + +
Processors twogrid requires proc count be a multiple of core count + +
UNDOCUMENTED
R0 < 0 for fix spring command @@ -5192,6 +5741,10 @@ library and re-build LAMMPS.
Edit the setting in the ReaxFF library and re-compile the library and re-build LAMMPS. +
Receiving partition in processors part command is already a receiver + +
UNDOCUMENTED +
Region ID for compute reduce/region does not exist
Self-explanatory. @@ -5200,10 +5753,6 @@ library and re-build LAMMPS.
Self-explanatory. -
Region ID for dump cfg does not exist - -
Self-explanatory. -
Region ID for dump custom does not exist
Self-explanatory. @@ -5304,6 +5853,10 @@ file.
The first cutoff must be <= the second cutoff. +
Restrain atoms %d %d %d %d missing on proc %d at step %ld + +
UNDOCUMENTED +
Reuse of compute ID
A compute ID cannot be used twice. @@ -5358,10 +5911,18 @@ read_restart, or create_box command.
The bin shape is not within tolerance of cubic. +
SRD particle %d started inside big particle %d on step %ld bounce %d\n + +
UNDOCUMENTED +
Same dimension twice in fix ave/spatial
Self-explanatory. +
Sending partition in processors part command is already a sender + +
UNDOCUMENTED +
Set command before simulation box is defined
The set command cannot be used before a read_data, read_restart, @@ -5381,23 +5942,23 @@ or create_box command. command that are the same angle type, must also have the same bond types for the 2 bonds in the angle. -
Shake atoms %d %d %d %d missing on proc %d at step +
Shake atoms %d %d %d %d missing on proc %d at step %ld
The 4 atoms in a single shake cluster specified by the fix shake command are not all accessible to a processor. This probably means -an atom has moved too far. +an atom has moved too far. :dd -
Shake atoms %d %d %d missing on proc %d at step +
Shake atoms %d %d %d missing on proc %d at step %ld
The 3 atoms in a single shake cluster specified by the fix shake command are not all accessible to a processor. This probably means -an atom has moved too far. +an atom has moved too far. :dd -
Shake atoms %d %d missing on proc %d at step +
Shake atoms %d %d missing on proc %d at step %ld
The 2 atoms in a single shake cluster specified by the fix shake command are not all accessible to a processor. This probably means -an atom has moved too far. +an atom has moved too far. :dd
Shake cluster of more than 4 atoms @@ -5419,9 +5980,9 @@ specified by the fix shake command is numerically invalid.
NPT fix must be defined in input script after SHAKE fix, else the SHAKE fix contribution to the pressure virial is incorrect. -
Shape command before simulation box is defined +
Small, tag, big integers are not sized correctly -
Self-explanatory. +
UNDOCUMENTED
Smallint setting in lmptype.h is invalid @@ -5514,6 +6075,10 @@ create_box command.
Self-explanatory. +
Temperature control can not be used with fix nph + +
Self-explanatory. +
Temperature control can not be used with fix nph/asphere
Self-explanatory. @@ -5522,7 +6087,11 @@ create_box command.
Self-explanatory. -
Temperature control can not be used with fix nph +
Temperature control must be used with fix nphug + +
UNDOCUMENTED + +
Temperature control must be used with fix npt
Self-explanatory. @@ -5534,7 +6103,7 @@ create_box command.
Self-explanatory. -
Temperature control must be used with fix npt +
Temperature control must be used with fix nvt
Self-explanatory. @@ -5550,10 +6119,6 @@ create_box command.
Self-explanatory. -
Temperature control must be used with fix nvt - -
Self-explanatory. -
Temperature for fix nvt/sllod does not have a bias
The specified compute must compute temperature with a bias. @@ -5701,6 +6266,10 @@ not defined by the atom style used in this simulation.
The system size must fit in a 32-bit integer to use this option. +
Too big a timestep + +
UNDOCUMENTED +
Too big a timestep for dump dcd
The timestep must fit in a 32-bit integer to use this dump style. @@ -5748,6 +6317,10 @@ given by MAX_GROUP in group.cpp and is 32.
You must use a number of iterations that fit in a 32-bit integer for minimization. +
Too many local+ghost atoms for neighbor list + +
UNDOCUMENTED +
Too many mantissa bits for lookup table
Table size specified via pair_modify command does not work with your @@ -5763,6 +6336,10 @@ types.
This is likely due to an immense simulation box that has blown up to a large size. +
Too many timesteps + +
UNDOCUMENTED +
Too many timesteps for NEB
You must use a number of timesteps that fit in a 32-bit integer @@ -5812,22 +6389,36 @@ length in that dimension. E.g. the xy tilt must be between -half and
Self-explanatory. -
Unable to initialize accelerator for use +
USER-CUDA mode requires CUDA variant of min style -
One or more specified accelerator(s) cannot currently be used by LAMMPS. -This can happen if the accelerator is already in use by another -process. +
UNDOCUMENTED + +
USER-CUDA mode requires CUDA variant of run style + +
UNDOCUMENTED
Unbalanced quotes in input line
No matching end double quote was found following a leading double quote. +
Unexpected end of -reorder file + +
UNDOCUMENTED + +
Unexpected end of custom file + +
UNDOCUMENTED +
Unexpected end of data file
LAMMPS hit the end of the data file while attempting to read a section. Something is wrong with the format of the data file. +
Unexpected end of reorder file + +
UNDOCUMENTED +
Units command after simulation box is defined
The units command cannot be used after a read_data, read_restart, or @@ -5887,6 +6478,10 @@ is set to lattice.
Must use lattice command with displace_box command if units option is set to lattice. +
Use of fix append_atoms with undefined lattice + +
UNDOCUMENTED +
Use of fix ave/spatial with undefined lattice
A lattice must be defined to use fix ave/spatial with units = lattice. @@ -5925,6 +6520,10 @@ set to lattice.
Must use lattice command with fix wall command if units option is set to lattice. +
Use of fix wall/piston with undefined lattice + +
UNDOCUMENTED +
Use of region with undefined lattice
If scale = lattice (the default) for the region command, then a @@ -5949,6 +6548,14 @@ provided by "remap v" as a fix deform option.
When shearing the box in an SRD simulation, the remap v option for fix deform needs to be used. +
Using pair lubricate with inconsistent fix deform remap option + +
UNDOCUMENTED + +
Using pair lubricate/poly with inconsistent fix deform remap option + +
UNDOCUMENTED +
Variable evaluation before simulation box is defined
Cannot evaluate a compute or fix or atom-based value in a variable @@ -5962,6 +6569,26 @@ before the simulation has been setup.
Only equal-style variables can be used. +
Variable for dump image center is invalid style + +
UNDOCUMENTED + +
Variable for dump image persp is invalid style + +
UNDOCUMENTED + +
Variable for dump image phi is invalid style + +
UNDOCUMENTED + +
Variable for dump image theta is invalid style + +
UNDOCUMENTED + +
Variable for dump image zoom is invalid style + +
UNDOCUMENTED +
Variable for fix adapt is invalid style
Only equal-style variables can be used. @@ -5986,6 +6613,10 @@ before the simulation has been setup.
Only equal-style variables can be used. +
Variable for fix langevin is invalid style + +
UNDOCUMENTED +
Variable for fix move is invalid style
Only equal-style variables can be used. @@ -6054,6 +6685,26 @@ before the simulation has been setup.
Self-explanatory. +
Variable name for dump image center does not exist + +
UNDOCUMENTED + +
Variable name for dump image persp does not exist + +
UNDOCUMENTED + +
Variable name for dump image phi does not exist + +
UNDOCUMENTED + +
Variable name for dump image theta does not exist + +
UNDOCUMENTED + +
Variable name for dump image zoom does not exist + +
UNDOCUMENTED +
Variable name for fix adapt does not exist
Self-explanatory. @@ -6094,6 +6745,10 @@ before the simulation has been setup.
Self-explanatory. +
Variable name for fix langevin does not exist + +
UNDOCUMENTED +
Variable name for fix move does not exist
Self-explanatory. @@ -6152,6 +6807,18 @@ or create_box command.
The compute ID given to the velocity command must compute temperature. +
Verlet/split requires 2 partitions + +
UNDOCUMENTED + +
Verlet/split requires Rspace partition layout be multiple of Kspace partition layout in each dim + +
UNDOCUMENTED + +
Verlet/split requires Rspace partition size be multiple of Kspace partition size + +
UNDOCUMENTED +
Virial was not tallied on needed timestep
You are using a thermo keyword that requires potentials to @@ -6170,11 +6837,6 @@ variable doc page for ideas on how to make this work.
Self-explanatory. -
Weighted neighbor list values are too big - -
You must have less atoms per processor to use this -style neighbor list. -
World variable count doesn't match # of partitions
A world-style variable must specify a number of values equal to the @@ -6195,10 +6857,6 @@ read_restart, or create_box command.
-
All element names have been set to 'C' for dump cfg - -
Use the dump_modify command if you wish to override this. -
Atom with molecule ID = 0 included in compute molecule group
The group used in a compute command that operates on moleclues @@ -6233,25 +6891,29 @@ not be accounted for.
See the doc page for fix bond/create for more info on this restriction. -
Dihedral problem: %d %d %d %d %d %d +
Dihedral problem: %d %ld %d %d %d %d
Conformation of the 4 listed dihedral atoms is extreme; you may want -to check your simulation geometry. +to check your simulation geometry. :dd
Dump dcd/xtc timestamp may be wrong with fix dt/reset
If the fix changes the timestep, the dump dcd file will not reflect the change. -
FENE bond too long: %d %d %d %g +
FENE bond too long: %ld %d %d %g
A FENE bond has stretched dangerously far. It's interaction strength -will be truncated to attempt to prevent the bond from blowing up. +will be truncated to attempt to prevent the bond from blowing up. :dd -
FENE bond too long: %d %g +
FENE bond too long: %ld %g
A FENE bond has stretched dangerously far. It's interaction strength -will be truncated to attempt to prevent the bond from blowing up. +will be truncated to attempt to prevent the bond from blowing up. :dd + +
Fix GCMC may delete atom with non-zero molecule ID + +
UNDOCUMENTED
Fix SRD walls overlap but fix srd overlap not set @@ -6262,6 +6924,10 @@ will be truncated to attempt to prevent the bond from blowing up.
See the doc page for fix bond/swap for more info on this restriction. +
Fix evaporate may delete atom with non-zero molecule ID + +
UNDOCUMENTED +
Fix move does not update angular momentum
Atoms store this quantity, but fix move does not (yet) update it. @@ -6283,10 +6949,6 @@ fix recenter should come last.
This may cause accuracy problems. -
Fix srd no-slip wall collisions with bin shifting - -
This is an inconsistent setting in your input script. -
Fix srd particle moved outside valid domain
This may indicate a problem with your simulation parameters. @@ -6323,10 +6985,10 @@ of the 2 fixes typically helps. computes a temperature on a different group of atoms than the fix itself operates on. This is probably not what you want to do. -
Improper problem: %d %d %d %d %d %d +
Improper problem: %d %ld %d %d %d %d
Conformation of the 4 listed improper atoms is extreme; you may want -to check your simulation geometry. +to check your simulation geometry. :dd
Kspace_modify slab param < 2.0 may cause unphysical behavior @@ -6339,10 +7001,6 @@ grids padded with empty space do not overlap. command than were scheduled. This is probably because there were too many overlaps detected. -
Lost atoms: original %.15g current %.15g - -
A thermodynamic computation has detected lost atoms. -
Mismatch between velocity and compute groups
The temperature computation used by the velocity command will not be @@ -6388,6 +7046,10 @@ default values. This is because the thermo_modify commmand acts on the currently defined thermo style, and a thermo_style command creates a new style. +
No Kspace calculation with verlet/split + +
UNDOCUMENTED +
No fixes defined, atoms won't move
If you are not using a fix like nve, nvt, npt then atom velocities and @@ -6428,6 +7090,14 @@ what you want.
Something is possibly wrong with your model. +
Pair brownian needs newton pair on for momentum conservation + +
UNDOCUMENTED + +
Pair dpd needs newton pair on for momentum conservation + +
UNDOCUMENTED +
Pair dsmc: num_of_collisions > number_of_A
Collision model in DSMC is breaking down. @@ -6509,6 +7179,10 @@ you ran on the same # of processors.
This may cause problems when reading the restart file. +
Restrain problem: %d %ld %d %d %d %d + +
UNDOCUMENTED +
Running PRD with only one replica
This is allowed, but you will get no parallel speed-up. @@ -6517,19 +7191,6 @@ you ran on the same # of processors.
This is done to try to preserve accuracy. -
SRD bin size for fix srd differs from user request - -
Check if the new bin size is acceptable. - -
SRD bins for fix srd are not cubic enough - -
Check if the bin shape is acceptable. - -
SRD particle %d started inside big particle %d on step %d bounce %d - -
This may not be a problem, but indicates one or more SRD particles are -being left inside solute particles. -
Shake determinant < 0.0
The determinant of the quadratic equation being solved for a single @@ -6591,11 +7252,11 @@ was unexpected.
More than the maximum # of neighbors was found multiple times. This was unexpected. -
Use special bonds = 0,1,1 with bond style fene/expand +
Use special bonds = 0,1,1 with bond style fene
Most FENE models need this setting for the special_bonds command. -
Use special bonds = 0,1,1 with bond style fene +
Use special bonds = 0,1,1 with bond style fene/expand
Most FENE models need this setting for the special_bonds command. @@ -6609,6 +7270,10 @@ by "remap v" or "remap none" as a fix deform option.
This is probably an error, since it makes little sense to use compute temp/deform in this case. +
Using fix srd with box deformation but no SRD thermostat + +
UNDOCUMENTED +
Using pair tail corrections with nonperiodic system
This is probably a bogus thing to do, since tail corrections are diff --git a/doc/Section_errors.txt b/doc/Section_errors.txt index 9c44470ab6..64b07b8b04 100644 --- a/doc/Section_errors.txt +++ b/doc/Section_errors.txt @@ -175,15 +175,9 @@ An inconsistency was detected when computing the number of 1-4 neighbors for each atom. This likely means something is wrong with the bond topologies you have defined. :dd -{Accelerated style in input script but no fix gpu} :dt +{64-bit atom IDs are not yet supported} :dt -GPU acceleration requires fix gpu in the input script. :dd - -{Accelerator sharing is not currently supported on system.} :dt - -You cannot use more MPI processes than accelerators on the -system as currently configured. For NVIDIA GPUs, the compute -mode must be changed using nvidia-smi to support sharing. :dd +UNDOCUMENTED :dd {All angle coeffs are not set} :dt @@ -200,12 +194,6 @@ bond_coeff command before running a simulation. :dd All dihedral coefficients must be set in the data file or by the dihedral_coeff command before running a simulation. :dd -{All dipole moments are not set} :dt - -For atom styles that define dipole moments for each atom type, all -moments must be set in the data file or by the dipole command before -running a simulation. :dd - {All improper coeffs are not set} :dt All improper coefficients must be set in the data file or by the @@ -223,11 +211,6 @@ command. :dd All pair coefficients must be set in the data file or by the pair_coeff command before running a simulation. :dd -{All shapes are not set} :dt - -All atom types must have a shape setting, even if the particles -are spherical. :dd - {All universe/uloop variables must have same # of values} :dt Self-explanatory. :dd @@ -248,12 +231,12 @@ The set command cannot find one or more atoms in a particular angle on a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid angle. :dd -{Angle atoms %d %d %d missing on proc %d at step} :dt +{Angle atoms %d %d %d missing on proc %d at step %ld} :dt One or more of 3 atoms needed to compute a particular angle are missing on this processor. Typically this is because the pairwise cutoff is set too short or the angle has blown apart and an atom is -too far away. :dd +too far away. :dd :dd {Angle coeff for hybrid has invalid style} :dt @@ -323,6 +306,10 @@ The data file header lists angles but no angle types. :dd Cannot attempt to open a 2nd input script, when the original file is still being processed. :dd +{Append boundary must be shrink/minimum} :dt + +UNDOCUMENTED :dd + {Arccos of invalid value in variable formula} :dt Argument of arccos() must be between -1 and 1. :dd @@ -331,6 +318,18 @@ Argument of arccos() must be between -1 and 1. :dd Argument of arcsin() must be between -1 and 1. :dd +{Assigning ellipsoid parameters to non-ellipsoid atom} :dt + +UNDOCUMENTED :dd + +{Assigning line parameters to non-line atom} :dt + +UNDOCUMENTED :dd + +{Assigning tri parameters to non-tri atom} :dt + +UNDOCUMENTED :dd + {Atom IDs must be consecutive for velocity create loop all} :dt Self-explanatory. :dd @@ -393,6 +392,14 @@ Self-explanatory. :dd The atom_style command cannot be used after a read_data, read_restart, or create_box command. :dd +{Atom_style line can only be used in 2d simulations} :dt + +UNDOCUMENTED :dd + +{Atom_style tri can only be used in 3d simulations} :dt + +UNDOCUMENTED :dd + {Attempt to pop empty stack in fix box/relax} :dt Internal LAMMPS error. Please report it to the developers. :dd @@ -405,6 +412,14 @@ Internal LAMMPS error. Please report it to the developers. :dd Cannot rescale a temperature that is already 0.0. :dd +{BAD VECLINE COUNT: %s: %d %d: %d %d\n} :dt + +UNDOCUMENTED :dd + +{BAD VECLINE PTRS: %s: %d %d: %d\n} :dt + +UNDOCUMENTED :dd + {Bad FENE bond} :dt Two atoms in a FENE bond have become so far apart that the bond cannot @@ -418,6 +433,10 @@ Specified angle type is not valid. :dd Specified bond type is not valid. :dd +{Bad fix ID in fix append_atoms command} :dt + +UNDOCUMENTED :dd + {Bad grid of processors} :dt The 3d grid of processors defined by the processors command does not @@ -427,11 +446,23 @@ match the number of processors LAMMPS is being run on. :dd Kspace_modify value for the slab/volume keyword must be >= 2.0. :dd +{Bad matrix inversion in mldivide3} :dt + +UNDOCUMENTED :dd + {Bad principal moments} :dt Fix rigid did not compute the principal moments of inertia of a rigid group of atoms correctly. :dd +{Bad quadratic solve for particle/line collision} :dt + +UNDOCUMENTED :dd + +{Bad quadratic solve for particle/tri collision} :dt + +UNDOCUMENTED :dd + {Bias compute does not calculate a velocity bias} :dt The specified compute must compute a bias for temperature. :dd @@ -489,12 +520,12 @@ The set command cannot find one or more atoms in a particular bond on a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid bond. :dd -{Bond atoms %d %d missing on proc %d at step} :dt +{Bond atoms %d %d missing on proc %d at step %ld} :dt One or both of 2 atoms needed to compute a particular bond are 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. :dd +too far away. :dd :dd {Bond coeff for hybrid has invalid style} :dt @@ -592,6 +623,14 @@ See the region prism command for details. :dd Only triclinic boxes can be used with off-diagonal pressure components. See the region prism command for details. :dd +{Can only use -plog with multiple partitions} :dt + +UNDOCUMENTED :dd + +{Can only use -pscreen with multiple partitions} :dt + +UNDOCUMENTED :dd + {Can only use NEB with 1-processor replicas} :dt This is current restriction for NEB as implemented in LAMMPS. :dd @@ -608,6 +647,10 @@ This feature is not yet supported. :dd Atoms can not be added afterwards to this fix option. :dd +{Cannot append atoms to a triclinic box} :dt + +UNDOCUMENTED :dd + {Cannot change box to orthogonal when tilt is non-zero} :dt Self-explanatory :dd @@ -710,6 +753,14 @@ will assign the restart file info to actual atoms. :dd Self-explanatory. :dd +{Cannot do GCMC on atoms in atom_modify first group} :dt + +UNDOCUMENTED :dd + +{Cannot dump JPG file} :dt + +UNDOCUMENTED :dd + {Cannot dump sort on atom IDs with no atom IDs defined} :dt Self-explanatory. :dd @@ -727,6 +778,14 @@ Group ID used in the delete_bonds command does not exist. :dd These 2 options are contradictory. :dd +{Cannot open -reorder file} :dt + +UNDOCUMENTED :dd + +{Cannot open ADP potential file %s} :dt + +UNDOCUMENTED :dd + {Cannot open AIREBO potential file %s} :dt The specified AIREBO potential file cannot be opened. Check that the @@ -762,6 +821,10 @@ and name are correct. :dd The specified Tersoff potential file cannot be opened. Check that the path and name are correct. :dd +{Cannot open custom file} :dt + +UNDOCUMENTED :dd + {Cannot open dir to search for restart file} :dt Using a "*" in the name of the restart file will open the current @@ -840,21 +903,25 @@ Self-explanatory. :dd The default LAMMPS log file cannot be opened. Check that the directory you are running in allows for files to be created. :dd -{Cannot open logfile %s} :dt - -The LAMMPS log file specified in the input script cannot be opened. -Check that the path and name are correct. :dd - {Cannot open logfile} :dt The LAMMPS log file named in a command-line argument cannot be opened. Check that the path and name are correct. :dd +{Cannot open logfile %s} :dt + +The LAMMPS log file specified in the input script cannot be opened. +Check that the path and name are correct. :dd + {Cannot open pair_write file} :dt The specified output file for pair energies and forces cannot be opened. Check that the path and name are correct. :dd +{Cannot open processors custom file} :dt + +UNDOCUMENTED :dd + {Cannot open restart file %s} :dt Self-explanatory. :dd @@ -942,10 +1009,6 @@ In the rRESPA integrator, you must compute pairwise potentials either all together (pair), or in pieces (inner/middle/outer). You can't do both. :dd -{Cannot set dipole for this atom style} :dt - -This atom style does not support dipole settings for each atom type. :dd - {Cannot set dump_modify flush for dump xtc} :dt Self-explanatory. :dd @@ -955,6 +1018,10 @@ Self-explanatory. :dd 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. :dd +{Cannot set meso_rho for this atom style} :dt + +UNDOCUMENTED :dd + {Cannot set non-zero image flag for non-periodic dimension} :dt Self-explanatory. :dd @@ -963,14 +1030,18 @@ Self-explanatory. :dd Self-explanatory. :dd +{Cannot set quaternion for atom that has none} :dt + +UNDOCUMENTED :dd + {Cannot set respa middle without inner/outer} :dt In the rRESPA integrator, you must define both a inner and outer setting in order to use a middle setting. :dd -{Cannot set shape for this atom style} :dt +{Cannot set theta for atom that is not a line} :dt -The atom style does not support this setting. :dd +UNDOCUMENTED :dd {Cannot set this attribute for this atom style} :dt @@ -984,6 +1055,14 @@ Self-explanatory. :dd Self-explanatory. :dd +{Cannot use -cuda on without USER-CUDA installed} :dt + +UNDOCUMENTED :dd + +{Cannot use -reorder after -partition} :dt + +UNDOCUMENTED :dd + {Cannot use Ewald with 2d simulation} :dt The kspace style ewald cannot be used in 2d simulations. You can use @@ -1049,6 +1128,10 @@ style. :dd This is a current restriction in LAMMPS. Use another minimizer style. :dd +{Cannot use append_atoms in periodic dimension} :dt + +UNDOCUMENTED :dd + {Cannot use compute cluster/atom unless atoms have IDs} :dt Atom IDs are used to identify clusters. :dd @@ -1066,6 +1149,10 @@ used. :dd Your choice of atom style does not have bonds. :dd +{Cannot use fix GPU with USER-CUDA mode enabled} :dt + +UNDOCUMENTED :dd + {Cannot use fix TMD unless atom map exists} :dt Using this fix requires the ability to lookup an atom index, which is @@ -1134,6 +1221,30 @@ then the y dimension must be periodic. :dd When specifying a diagonal pressure component, the dimension must be periodic. :dd +{Cannot use fix nvt/npt/nph with both xy dynamics and xy scaling} :dt + +UNDOCUMENTED :dd + +{Cannot use fix nvt/npt/nph with both xz dynamics and xz scaling} :dt + +UNDOCUMENTED :dd + +{Cannot use fix nvt/npt/nph with xy dynamics when y is non-periodic dimension} :dt + +UNDOCUMENTED :dd + +{Cannot use fix nvt/npt/nph with xz dynamics when z is non-periodic dimension} :dt + +UNDOCUMENTED :dd + +{Cannot use fix nvt/npt/nph with yz dynamics when z is non-periodic dimension} :dt + +UNDOCUMENTED :dd + +{Cannot use fix nvt/npt/nph withboth yz dynamics and yz scaling} :dt + +UNDOCUMENTED :dd + {Cannot use fix pour with triclinic box} :dt This feature is not yet supported. :dd @@ -1200,6 +1311,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Cannot use force/hybrid_neigh with triclinic box} :dt + +UNDOCUMENTED :dd + {Cannot use force/neigh with triclinic box} :dt This is a current limitation of the GPU implementation @@ -1209,6 +1324,10 @@ in LAMMPS. :dd No atoms in system have a non-zero charge. :dd +{Cannot use lines with fix srd unless overlap is set} :dt + +UNDOCUMENTED :dd + {Cannot use neigh_modify exclude with GPU neighbor builds} :dt This is a current limitation of the GPU implementation @@ -1220,21 +1339,53 @@ Too many neighbor bins will be created. This typically happens when the simulation box is very small in some dimension, compared to the neighbor cutoff. Use the "nsq" style instead of "bin" style. :dd -{Cannot use newton pair with GPU CHARMM pair style} :dt +{Cannot use newton pair with coul/long/gpu pair style} :dt -See the newton command to change the setting. :dd +UNDOCUMENTED :dd -{Cannot use newton pair with GPU Gay-Berne pair style} :dt +{Cannot use newton pair with gayberne/gpu pair style} :dt -See the newton command to change the setting. :dd +UNDOCUMENTED :dd -{Cannot use newton pair with GPU LJ pair style} :dt +{Cannot use newton pair with lj/charmm/coul/long/gpu pair style} :dt -See the newton command to change the setting. :dd +UNDOCUMENTED :dd -{Cannot use newton pair with GPU LJ96 pair style} :dt +{Cannot use newton pair with lj/class2/coul/long/gpu pair style} :dt -See the newton command to change the setting. :dd +UNDOCUMENTED :dd + +{Cannot use newton pair with lj/class2/gpu pair style} :dt + +UNDOCUMENTED :dd + +{Cannot use newton pair with lj/cut/coul/cut/gpu pair style} :dt + +UNDOCUMENTED :dd + +{Cannot use newton pair with lj/cut/coul/long/gpu pair style} :dt + +UNDOCUMENTED :dd + +{Cannot use newton pair with lj/cut/gpu pair style} :dt + +UNDOCUMENTED :dd + +{Cannot use newton pair with lj/expand/gpu pair style} :dt + +UNDOCUMENTED :dd + +{Cannot use newton pair with lj96/cut/gpu pair style} :dt + +UNDOCUMENTED :dd + +{Cannot use newton pair with morse/gpu pair style} :dt + +UNDOCUMENTED :dd + +{Cannot use newton pair with resquared/gpu pair style} :dt + +UNDOCUMENTED :dd {Cannot use non-zero forces in an energy minimization} :dt @@ -1257,6 +1408,10 @@ For kspace style pppm, all 3 dimensions must have periodic boundaries unless you use the kspace_modify command to define a 2d slab with a non-periodic z dimension. :dd +{Cannot use order greater than 8 with pppm/gpu.} :dt + +UNDOCUMENTED :dd + {Cannot use pair hybrid with GPU neighbor builds} :dt See documentation for fix gpu. :dd @@ -1265,6 +1420,10 @@ See documentation for fix gpu. :dd The correction factors are only currently defined for 3d systems. :dd +{Cannot use processors part command without using partitions} :dt + +UNDOCUMENTED :dd + {Cannot use ramp in variable formula between runs} :dt This is because the ramp() function is time dependent. :dd @@ -1278,10 +1437,18 @@ create_box command has been used. :dd Atom IDs are not defined, so they cannot be used to identify an atom. :dd +{Cannot use set mol with no molecule IDs defined} :dt + +UNDOCUMENTED :dd + {Cannot use swiggle in variable formula between runs} :dt This is a function of elapsed time. :dd +{Cannot use tris with fix srd unless overlap is set} :dt + +UNDOCUMENTED :dd + {Cannot use variable energy with constant force in fix addforce} :dt This is because for constant force, LAMMPS can compute the change @@ -1313,6 +1480,10 @@ Self-explanatory. :dd Cannot specify both options at the same time. :dd +{Cannot zero Langevin force of 0 atoms} :dt + +UNDOCUMENTED :dd + {Cannot zero momentum of 0 atoms} :dt The collection of atoms for which momentum is being computed has no @@ -1339,6 +1510,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Compute ID for compute slice does not exist} :dt + +UNDOCUMENTED :dd + {Compute ID for fix ave/atom does not exist} :dt Self-explanatory. :dd @@ -1464,30 +1639,17 @@ The atom style does not support dihedrals. :dd This is an internal LAMMPS error. Please report it to the developers. :dd -{Compute erotate/asphere cannot be used with atom attributes diameter or rmass} :dt +{Compute erotate/asphere requires atom style ellipsoid or line or tri} :dt -These attributes override the shape and mass settings, so cannot be -used. :dd - -{Compute erotate/asphere requires atom attributes angmom, quat, shape} :dt - -An atom style that defines these attributes must be used. :dd +UNDOCUMENTED :dd {Compute erotate/asphere requires extended particles} :dt This compute cannot be used with point paritlces. :dd -{Compute erotate/sphere requires atom attribute omega} :dt +{Compute erotate/sphere requires atom style sphere} :dt -An atom style that defines this attribute must be used. :dd - -{Compute erotate/sphere requires atom attribute radius or shape} :dt - -An atom style that defines these attributes must be used. :dd - -{Compute erotate/sphere requires spherical particle shapes} :dt - -Self-explanatory. :dd +UNDOCUMENTED :dd {Compute event/displace has invalid fix event assigned} :dt @@ -1522,6 +1684,14 @@ The atom style does not support impropers. :dd Self-explanatory. :dd +{Compute nve/asphere requires atom style ellipsoid} :dt + +UNDOCUMENTED :dd + +{Compute nvt/nph/npt asphere requires atom style ellipsoid} :dt + +UNDOCUMENTED :dd + {Compute pair must use group all} :dt Pair styles accumlate energy on all atoms. :dd @@ -1618,14 +1788,49 @@ Self-explanatory. :dd Self-explanatory. :dd -{Compute temp/asphere cannot be used with atom attributes diameter or rmass} :dt +{Compute slice compute array is accessed out-of-range} :dt -These attributes override the shape and mass settings, so cannot be -used. :dd +UNDOCUMENTED :dd -{Compute temp/asphere requires atom attributes angmom, quat, shape} :dt +{Compute slice compute does not calculate a global array} :dt -An atom style that defines these attributes must be used. :dd +UNDOCUMENTED :dd + +{Compute slice compute does not calculate a global vector} :dt + +UNDOCUMENTED :dd + +{Compute slice compute does not calculate global vector or array} :dt + +UNDOCUMENTED :dd + +{Compute slice compute vector is accessed out-of-range} :dt + +UNDOCUMENTED :dd + +{Compute slice fix array is accessed out-of-range} :dt + +UNDOCUMENTED :dd + +{Compute slice fix does not calculate a global array} :dt + +UNDOCUMENTED :dd + +{Compute slice fix does not calculate a global vector} :dt + +UNDOCUMENTED :dd + +{Compute slice fix does not calculate global vector or array} :dt + +UNDOCUMENTED :dd + +{Compute slice fix vector is accessed out-of-range} :dt + +UNDOCUMENTED :dd + +{Compute temp/asphere requires atom style ellipsoid} :dt + +UNDOCUMENTED :dd {Compute temp/asphere requires extended particles} :dt @@ -1643,17 +1848,9 @@ Self-explanatory. :dd Self-explanatory. :dd -{Compute temp/sphere requires atom attribute omega} :dt +{Compute temp/sphere requires atom style sphere} :dt -An atom style that defines this attribute must be used. :dd - -{Compute temp/sphere requires atom attribute radius or shape} :dt - -An atom style that defines these attributes must be used. :dd - -{Compute temp/sphere requires spherical particle shapes} :dt - -Self-explanatory. :dd +UNDOCUMENTED :dd {Compute ti kspace style does not exist} :dt @@ -1699,10 +1896,26 @@ Could not find one of the atoms in a bond on this processor. :dd The FFT setup in pppm failed. :dd +{Could not create 3d grid of processors} :dt + +UNDOCUMENTED :dd + {Could not create 3d remap plan} :dt The FFT setup in pppm failed. :dd +{Could not create numa 3d grid of processors} :dt + +UNDOCUMENTED :dd + +{Could not create numa grid of processors} :dt + +UNDOCUMENTED :dd + +{Could not create twolevel 3d grid of processors} :dt + +UNDOCUMENTED :dd + {Could not find atom_modify first group ID} :dt Self-explanatory. :dd @@ -1767,18 +1980,6 @@ Group ID used in the displace_atoms command does not exist. :dd Group ID used in the displace_box command does not exist. :dd -{Could not find dump cfg compute ID} :dt - -Self-explanatory. :dd - -{Could not find dump cfg fix ID} :dt - -Self-explanatory. :dd - -{Could not find dump cfg variable name} :dt - -Self-explanatory. :dd - {Could not find dump custom compute ID} :dt The compute ID needed by dump custom to compute a per-atom quantity @@ -1860,10 +2061,6 @@ The compute ID for computing temperature does not exist. :dd Self-explanatory. :dd -{Could not find/initialize a specified accelerator device} :dt - -Your GPU setup is invalid. :dd - {Could not find set group ID} :dt Group ID specified in set command does not exist. :dd @@ -1925,11 +2122,6 @@ Self-explanatory. :dd Self-explanatory. :dd -{Could not set finite-size particle attribute in fix rigid} :dt - -The particle has a finite size but its attributes could not be -determined. :dd - {Coulomb cutoffs of pair hybrid sub-styles do not match} :dt If using a Kspace solver, all Coulomb cutoffs of long pair styles must @@ -2034,12 +2226,12 @@ The set command cannot find one or more atoms in a particular dihedral on a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid dihedral. :dd -{Dihedral atoms %d %d %d %d missing on proc %d at step} :dt +{Dihedral atoms %d %d %d %d missing on proc %d at step %ld} :dt One or more of 4 atoms needed to compute a particular dihedral are missing on this processor. Typically this is because the pairwise cutoff is set too short or the dihedral has blown apart and an atom is -too far away. :dd +too far away. :dd :dd {Dihedral charmm is incompatible with Pair style} :dt @@ -2102,11 +2294,6 @@ The data file header lists dihedrals but no dihedral types. :dd The dimension command cannot be used after a read_data, read_restart, or create_box command. :dd -{Dipole command before simulation box is defined} :dt - -The dipole command cannot be used before a read_data, -read_restart, or create_box command. :dd - {Displace_atoms command before simulation box is defined} :dt The displace_atoms command cannot be used before a read_data, @@ -2140,18 +2327,13 @@ The domain has become extremely large so that neighbor bins cannot be used. Most likely, one or more atoms have been blown out of the simulation box to a great distance. :dd -{Double precision is not supported on this accelerator.} :dt +{Dump cfg arguments can not mix xs|ys|zs with xsu|ysu|zsu} :dt -In this case, you must compile the GPU library for single precision. :dd +UNDOCUMENTED :dd -{Dump cfg and fix not computed at compatible times} :dt +{Dump cfg arguments must start with 'id type xs ys zs' or 'id type xsu ysu zsu'} :dt -The fix must produce per-atom quantities on timesteps that dump cfg -needs them. :dd - -{Dump cfg arguments must start with 'id type xs ys zs'} :dt - -This is a requirement of the CFG output format. :dd +This is a requirement of the CFG output format. :dd :dd {Dump cfg requires one snapshot per file} :dt @@ -2211,6 +2393,22 @@ Use the dump_modify sort command to enable this. :dd The variable must return a timestep greater than the current timestep. :dd +{Dump image bond not allowed with no bond types} :dt + +UNDOCUMENTED :dd + +{Dump image cannot perform sorting} :dt + +UNDOCUMENTED :dd + +{Dump image persp option is not yet supported} :dt + +UNDOCUMENTED :dd + +{Dump image requires one snapshot per file} :dt + +UNDOCUMENTED :dd + {Dump local and fix not computed at compatible times} :dt The fix must produce per-atom quantities on timesteps that dump local @@ -2260,6 +2458,14 @@ Self-explanatory. :dd Self-explanatory. :dd +{Dump modify bcolor not allowed with no bond types} :dt + +UNDOCUMENTED :dd + +{Dump modify bdiam not allowed with no bond types} :dt + +UNDOCUMENTED :dd + {Dump modify compute ID does not compute per-atom array} :dt Self-explanatory. :dd @@ -2358,15 +2564,15 @@ The quantity being read is a floating point or non-numeric value. :dd The quantity being read is a floating point or non-numeric value. :dd -{Failed to allocate %d bytes for array %s} :dt +{Failed to allocate %ld bytes for array %s} :dt Your LAMMPS simulation has run out of memory. You need to run a -smaller simulation or on more processors. :dd +smaller simulation or on more processors. :dd :dd -{Failed to reallocate %d bytes for array %s} :dt +{Failed to reallocate %ld bytes for array %s} :dt Your LAMMPS simulation has run out of memory. You need to run a -smaller simulation or on more processors. :dd +smaller simulation or on more processors. :dd :dd {Fewer SRD bins than processors in some dimension} :dt @@ -2376,9 +2582,21 @@ This is not allowed. Make your SRD bin size smaller. :dd Self-explanatory. :dd -{Fix gpu split must be positive for hybrid pair styles.} :dt +{Fix GCMC incompatible with given pair_style} :dt -See documentation for fix gpu. :dd +UNDOCUMENTED :dd + +{Fix GCMC molecule command requires atom attribute molecule} :dt + +UNDOCUMENTED :dd + +{Fix GCMC molecule feature does not yet work} :dt + +UNDOCUMENTED :dd + +{Fix GPU split must be positive for hybrid pair styles} :dt + +UNDOCUMENTED :dd {Fix ID for compute atom/molecule does not exist} :dt @@ -2388,6 +2606,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Fix ID for compute slice does not exist} :dt + +UNDOCUMENTED :dd + {Fix ID for fix ave/atom does not exist} :dt Self-explanatory. :dd @@ -2416,26 +2638,11 @@ Self-explanatory :dd Self-explanatory. :dd -{Fix SRD cannot have both atom attributes angmom and omega} :dt - -Use either spheroid solute particles or fully generalized -aspherical solute particles. :dd - {Fix SRD no-slip requires atom attribute torque} :dt This is because the SRD collisions will impart torque to the solute particles. :dd -{Fix SRD requires atom attribute angmom or omega} :dt - -This is because the SRD collisions with cause the solute particles to -rotate. :dd - -{Fix SRD requires atom attribute radius or shape} :dt - -This is because the solute particles must be finite-size particles, -not point particles. :dd - {Fix SRD: bad bin assignment for SRD advection} :dt Something has gone wrong in your SRD model; try using more @@ -2516,6 +2723,34 @@ A fix used by fix ave/atom must generate per-atom values. :dd A variable used by fix ave/atom must generate per-atom values. :dd +{Fix ave/correlate compute does not calculate a scalar} :dt + +UNDOCUMENTED :dd + +{Fix ave/correlate compute does not calculate a vector} :dt + +UNDOCUMENTED :dd + +{Fix ave/correlate compute vector is accessed out-of-range} :dt + +UNDOCUMENTED :dd + +{Fix ave/correlate fix does not calculate a scalar} :dt + +UNDOCUMENTED :dd + +{Fix ave/correlate fix does not calculate a vector} :dt + +UNDOCUMENTED :dd + +{Fix ave/correlate fix vector is accessed out-of-range} :dt + +UNDOCUMENTED :dd + +{Fix ave/correlate variable is not equal-style variable} :dt + +UNDOCUMENTED :dd + {Fix ave/histo cannot input local values in scalar mode} :dt Self-explanatory. :dd @@ -2858,10 +3093,34 @@ heat to be invalid. :dd Fixes generate their values on specific timesteps. The variable is requesting the values on a non-allowed timestep. :dd +{Fix langevin angmom require atom style ellipsoid} :dt + +UNDOCUMENTED :dd + +{Fix langevin angmom requires atom style ellipsoid} :dt + +UNDOCUMENTED :dd + +{Fix langevin angmom requires extended particles} :dt + +UNDOCUMENTED :dd + +{Fix langevin omega require atom style sphere} :dt + +UNDOCUMENTED :dd + +{Fix langevin omega requires extended particles} :dt + +UNDOCUMENTED :dd + {Fix langevin period must be > 0.0} :dt The time window for temperature relaxation must be > 0 :dd +{Fix langevin variable returned negative temperature} :dt + +UNDOCUMENTED :dd + {Fix momentum group has no atoms} :dt Self-explanatory. :dd @@ -2906,65 +3165,66 @@ Self-explanatory. :dd Self-explanatory. :dd -{Fix npt/nph has tilted box too far - box flips are not yet implemented} :dt +{Fix npt/nph has tilted box too far in one step - periodic cell is too far from equilibrium state} :dt -This feature has not yet been added. However, if you are applying -an off-diagonal pressure to a fluid, the box may want to tilt indefinitely, -because the fluid cannot support the pressure you are imposing. :dd - -{Fix nve/asphere cannot be used with atom attributes diameter or rmass} :dt - -These attributes override the shape and mass settings, so cannot be -used. :dd - -{Fix nve/asphere requires atom attributes angmom, quat, torque, shape} :dt - -An atom style that specifies these quantities is needed. :dd +UNDOCUMENTED :dd {Fix nve/asphere requires extended particles} :dt This fix can only be used for particles with a shape setting. :dd -{Fix nve/sphere requires atom attribute diameter or shape} :dt +{Fix nve/asphere/noforce requires atom style ellipsoid} :dt -An atom style that specifies these quantities is needed. :dd +UNDOCUMENTED :dd + +{Fix nve/asphere/noforce requires extended particles} :dt + +UNDOCUMENTED :dd + +{Fix nve/line can only be used for 2d simulations} :dt + +UNDOCUMENTED :dd + +{Fix nve/line can only be used for 3d simulations} :dt + +UNDOCUMENTED :dd + +{Fix nve/line requires atom style line} :dt + +UNDOCUMENTED :dd + +{Fix nve/line requires line particles} :dt + +UNDOCUMENTED :dd {Fix nve/sphere requires atom attribute mu} :dt An atom style with this attribute is needed. :dd -{Fix nve/sphere requires atom attributes omega, torque} :dt +{Fix nve/sphere requires atom style sphere} :dt -An atom style with these attributes is needed. :dd +UNDOCUMENTED :dd {Fix nve/sphere requires extended particles} :dt This fix can only be used for particles of a finite size. :dd -{Fix nve/sphere requires spherical particle shapes} :dt +{Fix nve/tri requires atom style tri} :dt -Self-explanatory. :dd +UNDOCUMENTED :dd -{Fix nvt/nph/npt asphere cannot be used with atom attributes diameter or rmass} :dt +{Fix nve/tri requires tri particles} :dt -Those attributes are for spherical particles. :dd - -{Fix nvt/nph/npt asphere requires atom attributes quat, angmom, torque, shape} :dt - -Those attributes are what are used to define aspherical particles. :dd +UNDOCUMENTED :dd {Fix nvt/nph/npt asphere requires extended particles} :dt The shape setting for a particle in the fix group has shape = 0.0, which means it is a point particle. :dd -{Fix nvt/nph/npt sphere requires atom attribute diameter or shape} :dt +{Fix nvt/nph/npt sphere requires atom style sphere} :dt -An atom style that specifies these quantities is needed. :dd - -{Fix nvt/nph/npt sphere requires atom attributes omega, torque} :dt - -Those attributes are what are used to define spherical particles. :dd +UNDOCUMENTED :dd {Fix nvt/npt/nph damping parameters must be > 0.0} :dt @@ -2974,10 +3234,6 @@ Self-explanatory. :dd This fix can only be used for particles of a finite size. :dd -{Fix nvt/sphere requires spherical particle shapes} :dt - -Self-explanatory. :dd - {Fix orient/fcc file open failed} :dt The fix orient/fcc command could not open a specified file. :dd @@ -3035,14 +3291,30 @@ was exceeded. :dd Self-explanatory. :dd +{Fix restrain requires an atom map, see atom_modify} :dt + +UNDOCUMENTED :dd + {Fix rigid atom has non-zero image flag in a non-periodic dimension} :dt You cannot set image flags for non-periodic dimensions. :dd +{Fix rigid langevin period must be > 0.0} :dt + +UNDOCUMENTED :dd + {Fix rigid molecule requires atom attribute molecule} :dt Self-explanatory. :dd +{Fix rigid xy torque cannot be on for 2d simulation} :dt + +UNDOCUMENTED :dd + +{Fix rigid z force cannot be on for 2d simulation} :dt + +UNDOCUMENTED :dd + {Fix rigid/nvt period must be > 0.0} :dt Self-explanatory :dd @@ -3175,6 +3447,10 @@ needs them. :dd Fixes generate their values on specific timesteps. Compute sum is requesting a value on a non-allowed timestep. :dd +{Fix used in compute slice not computed at compatible time} :dt + +UNDOCUMENTED :dd + {Fix viscosity swap value must be positive} :dt Self-explanatory. :dd @@ -3187,47 +3463,35 @@ Self-explanatory. :dd Self-explanatory. :dd -{Fix wall/colloid cannot be used with atom attribute diameter} :dt +{Fix wall/colloid requires atom style sphere} :dt -Only finite-size particles defined by the shape command can be used. :dd - -{Fix wall/colloid requires atom attribute shape} :dt - -Self-explanatory. :dd +UNDOCUMENTED :dd {Fix wall/colloid requires extended particles} :dt Self-explanatory. :dd -{Fix wall/colloid requires spherical particles} :dt - -Self-explanatory. :dd - {Fix wall/gran is incompatible with Pair style} :dt Must use a granular pair style to define the parameters needed for this fix. :dd -{Fix wall/gran requires atom attributes radius, omega, torque} :dt +{Fix wall/gran requires atom style sphere} :dt -The atom style defined does not have these attributes. :dd +UNDOCUMENTED :dd -{Fix wall/region colloid cannot be used with atom attribute diameter} :dt +{Fix wall/piston command only available at zlo} :dt -Only finite-size particles defined by the shape command can be used. :dd +UNDOCUMENTED :dd -{Fix wall/region colloid requires atom attribute shape} :dt +{Fix wall/region colloid requires atom style sphere} :dt -Self-explanatory. :dd +UNDOCUMENTED :dd {Fix wall/region colloid requires extended particles} :dt Self-explanatory. :dd -{Fix wall/region colloid requires spherical particles} :dt - -Self-explanatory. :dd - {Fix wall/region cutoff <= 0.0} :dt Self-explanatory. :dd @@ -3248,15 +3512,6 @@ The compute ID assigned to the fix must compute temperature. :dd When using a "*" in the restart file name, no matching file was found. :dd -{GPU is not the first fix for this run} :dt - -This is the way the fix must be defined in your input script. :dd - -{GPU library not compiled for this accelerator} :dt - -The GPU library was not built for your accelerator. Check the arch flag in -lib/gpu. :dd - {Gmask function in equal-style variable formula} :dt Gmask is per-atom operation. :dd @@ -3294,6 +3549,10 @@ create_box command. :dd A region ID used in the group command does not exist. :dd +{Illega dump_modify command} :dt + +UNDOCUMENTED :dd + {Illegal ... command} :dt Self-explanatory. Check the input script syntax and compare to the @@ -3315,13 +3574,13 @@ invalid. :dd One or more of the coefficients defined in the potential file is invalid. :dd -{Illegal chemical element names} :dt +{Illegal fix wall/piston velocity} :dt -The name is too long to be a chemical element. :dd +UNDOCUMENTED :dd -{Illegal fix gpu command} :dt +{Illegal integrate style} :dt -Self-explanatory. :dd +UNDOCUMENTED :dd {Illegal number of angle table entries} :dt @@ -3351,12 +3610,12 @@ The set command cannot find one or more atoms in a particular improper on a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid improper. :dd -{Improper atoms %d %d %d %d missing on proc %d at step} :dt +{Improper atoms %d %d %d %d missing on proc %d at step %ld} :dt One or more of 4 atoms needed to compute a particular improper are missing on this processor. Typically this is because the pairwise cutoff is set too short or the improper has blown apart and an atom is -too far away. :dd +too far away. :dd :dd {Improper coeff for hybrid has invalid style} :dt @@ -3414,6 +3673,14 @@ The data file header lists improper but no improper types. :dd If itype and jtype are the same, then their maxbond and newtype settings must also be the same. :dd +{Inconsistent line segment in data file} :dt + +UNDOCUMENTED :dd + +{Inconsistent triangle in data file} :dt + +UNDOCUMENTED :dd + {Incorrect args for angle coefficients} :dt Self-explanatory. Check the input script or data file. :dd @@ -3443,6 +3710,10 @@ Self-explanatory. :dd Number of values per atom line in the data file is not consistent with the atom style. :dd +{Incorrect bonus data format in data file} :dt + +UNDOCUMENTED :dd + {Incorrect boundaries with slab Ewald} :dt Must have periodic x,y dimensions and non-periodic z dimension to use @@ -3453,6 +3724,10 @@ Must have periodic x,y dimensions and non-periodic z dimension to use Must have periodic x,y dimensions and non-periodic z dimension to use 2d slab option with PPPM. :dd +{Incorrect element names in ADP potential file} :dt + +UNDOCUMENTED :dd + {Incorrect element names in EAM potential file} :dt The element names in the EAM file do not match those requested. :dd @@ -3539,9 +3814,13 @@ Eigensolve for rigid body was not sufficiently accurate. :dd Eigensolve for rigid body was not sufficiently accurate. :dd -{Insufficient memory on accelerator. } :dt +{Insufficient Jacobi rotations for triangle} :dt -Self-explanatory. :dd +UNDOCUMENTED :dd + +{Invalid -reorder N value} :dt + +UNDOCUMENTED :dd {Invalid Boolean syntax in if command} :dt @@ -3569,6 +3848,10 @@ types. :dd Self-explanatory. :dd +{Invalid argument for fix nphug} :dt + +UNDOCUMENTED :dd + {Invalid atom ID in Angles section of data file} :dt Atom IDs must be positive integers and within range of defined @@ -3583,6 +3866,10 @@ Atom IDs must be positive integers. :dd Atom IDs must be positive integers and within range of defined atoms. :dd +{Invalid atom ID in Bonus section of data file} :dt + +UNDOCUMENTED :dd + {Invalid atom ID in Dihedrals section of data file} :dt Atom IDs must be positive integers and within range of defined @@ -3615,6 +3902,10 @@ Atom types must range from 1 to specified # of types. :dd The create_box command specified the range of valid atom types. An invalid type is being requested. :dd +{Invalid atom type in fix GCMC command} :dt + +UNDOCUMENTED :dd + {Invalid atom type in fix bond/create command} :dt Self-explanatory. :dd @@ -3676,6 +3967,14 @@ Self-explanatory. Check the fix shake command in the input script. :dd Cannot set class 2 coeffs in data file for this dihedral style. :dd +{Invalid color in dump_modify command} :dt + +UNDOCUMENTED :dd + +{Invalid color map in dump_modify command} :dt + +UNDOCUMENTED :dd + {Invalid command-line argument} :dt One or more command-line arguments is invalid. Check the syntax of @@ -3749,6 +4048,10 @@ Atom style does not allow dihedrals. :dd Atom style does not allow dihedrals. :dd +{Invalid data file section: Ellipsoids} :dt + +UNDOCUMENTED :dd + {Invalid data file section: EndBondTorsion Coeffs} :dt Atom style does not allow dihedrals. :dd @@ -3761,10 +4064,18 @@ Atom style does not allow impropers. :dd Atom style does not allow impropers. :dd +{Invalid data file section: Lines} :dt + +UNDOCUMENTED :dd + {Invalid data file section: MiddleBondTorsion Coeffs} :dt Atom style does not allow dihedrals. :dd +{Invalid data file section: Triangles} :dt + +UNDOCUMENTED :dd + {Invalid delta_conf in tad command} :dt The value must be between 0 and 1 inclusive. :dd @@ -3773,6 +4084,10 @@ The value must be between 0 and 1 inclusive. :dd Density value cannot be <= 0.0. :dd +{Invalid diameter in set command} :dt + +UNDOCUMENTED :dd + {Invalid dihedral style} :dt The choice of dihedral style is unknown. :dd @@ -3782,13 +4097,9 @@ The choice of dihedral style is unknown. :dd Dihedral type must be positive integer and within range of specified dihedral types. :dd -{Invalid dipole line in data file} :dt +{Invalid dipole length in set command} :dt -Self-explanatory. :dd - -{Invalid dipole value} :dt - -Self-explanatory. :dd +UNDOCUMENTED :dd {Invalid dump dcd filename} :dt @@ -3799,6 +4110,34 @@ or cause multiple files to be written. :dd Dump frequency must be 1 or greater. :dd +{Invalid dump image color range} :dt + +UNDOCUMENTED :dd + +{Invalid dump image element name} :dt + +UNDOCUMENTED :dd + +{Invalid dump image filename} :dt + +UNDOCUMENTED :dd + +{Invalid dump image persp value} :dt + +UNDOCUMENTED :dd + +{Invalid dump image theta value} :dt + +UNDOCUMENTED :dd + +{Invalid dump image up vector} :dt + +UNDOCUMENTED :dd + +{Invalid dump image zoom value} :dt + +UNDOCUMENTED :dd + {Invalid dump style} :dt The choice of dump style is unknown. :dd @@ -3817,6 +4156,10 @@ to be written by each processor. :dd Operator keyword used for threshold specification in not recognized. :dd +{Invalid entry in reorder file} :dt + +UNDOCUMENTED :dd + {Invalid fix ID in variable formula} :dt The fix is not recognized. :dd @@ -3956,6 +4299,14 @@ One or more specified keywords are not recognized. :dd The choice of kspace style is unknown. :dd +{Invalid length in set command} :dt + +UNDOCUMENTED :dd + +{Invalid mass in set command} :dt + +UNDOCUMENTED :dd + {Invalid mass line in data file} :dt Self-explanatory. :dd @@ -3996,6 +4347,10 @@ Cutoffs in pair_coeff command are not valid with read-in pair table. :dd Length of read-in pair table is invalid :dd +{Invalid partitions in processors part command} :dt + +UNDOCUMENTED :dd + {Invalid radius in Atoms section of data file} :dt Radius must be >= 0.0. :dd @@ -4039,17 +4394,17 @@ integer less than or equal to 900 million. :dd The initial seed for this random number generator must be a positive integer. :dd -{Invalid shape line in data file} :dt +{Invalid shape in Ellipsoids section of data file} :dt -Self-explanatory. :dd +UNDOCUMENTED :dd -{Invalid shape line in data file} :dt +{Invalid shape in Triangles section of data file} :dt -Self-explanatory. :dd +UNDOCUMENTED :dd -{Invalid shape value} :dt +{Invalid shape in set command} :dt -Self-explanatory. :dd +UNDOCUMENTED :dd {Invalid shear direction for fix wall/gran} :dt @@ -4083,20 +4438,11 @@ The keyword is not recognized. :dd The value must be greater than 0.0. :dd -{Invalid type for dipole set} :dt - -Dipole command must set a type from 1-N where N is the number of atom -types. :dd - {Invalid type for mass set} :dt Mass command must set a type from 1-N where N is the number of atom types. :dd -{Invalid type for shape set} :dt - -Atom type is out of bounds. :dd - {Invalid value in set command} :dt The value specified for the setting is invalid, likely because it is @@ -4110,14 +4456,14 @@ A variable used in a formula could not be evaluated. :dd Self-explanatory. :dd -{Invalid variable name in variable formula} :dt - -Variable name is not recognized. :dd - {Invalid variable name} :dt Variable name used in an input script line is invalid. :dd +{Invalid variable name in variable formula} :dt + +Variable name is not recognized. :dd + {Invalid variable style with next command} :dt Variable styles {equal} and {world} cannot be used in a next @@ -4162,6 +4508,10 @@ Coulombic component be selected. :dd Self-explanatory. :dd +{Kspace style pppm/tip4p requires newton on} :dt + +UNDOCUMENTED :dd + {Kspace style requires atom attribute q} :dt The atom style defined does not have these attributes. :dd @@ -4203,6 +4553,18 @@ sc, bcc, or fcc lattice. :dd Self-explanatory. :dd +{Lost atoms via displace_atoms: original %ld current %ld} :dt + +UNDOCUMENTED :dd + +{Lost atoms via displace_box: original %ld current %ld} :dt + +UNDOCUMENTED :dd + +{Lost atoms: original %ld current %ld} :dt + +UNDOCUMENTED :dd + {MEAM library error %d} :dt A call to the MEAM Fortran library returned an error. :dd @@ -4353,6 +4715,10 @@ defines AngleAngle Coeffs. :dd Must use an improper_style command before reading a data file that defines Improper Coeffs. :dd +{Must define lattice to append_atoms} :dt + +UNDOCUMENTED :dd + {Must define pair_style before Pair Coeffs} :dt Must use a pair_style command before reading a data file that defines @@ -4375,11 +4741,23 @@ The Atoms section of a data file must come before a Bonds section. :dd The Atoms section of a data file must come before a Dihedrals section. :dd +{Must read Atoms before Ellipsoids} :dt + +UNDOCUMENTED :dd + {Must read Atoms before Impropers} :dt The Atoms section of a data file must come before an Impropers section. :dd +{Must read Atoms before Lines} :dt + +UNDOCUMENTED :dd + +{Must read Atoms before Triangles} :dt + +UNDOCUMENTED :dd + {Must read Atoms before Velocities} :dt The Atoms section of a data file must come before a Velocities @@ -4390,6 +4768,10 @@ section. :dd Cannot use just the inner or outer option with respa without using the other. :dd +{Must shrink-wrap piston boundary} :dt + +UNDOCUMENTED :dd + {Must specify a region in fix deposit} :dt The region keyword must be specified with this fix. :dd @@ -4455,6 +4837,14 @@ Use a different minimization style. :dd Self-explanatory. :dd +{NL ramp in wall/piston only implemented in zlo for now} :dt + +UNDOCUMENTED :dd + +{Needed bonus data not in data file} :dt + +UNDOCUMENTED :dd + {Needed topology not in data file} :dt The header of the data file indicated that bonds or angles or @@ -4519,6 +4909,10 @@ the special bonds list to allow for additional bonds to be formed. :dd The newton command cannot be used to change the newton bond value after a read_data, read_restart, or create_box command. :dd +{No OpenMP support compiled in} :dt + +UNDOCUMENTED :dd + {No angle style is defined for compute angle/local} :dt Self-explanatory. :dd @@ -4561,6 +4955,10 @@ output to dump file. :dd Self-explanatory. :dd +{No ellipsoids allowed with this atom style} :dt + +UNDOCUMENTED :dd + {No fix gravity defined for fix pour} :dt Cannot add poured particles without gravity to move them. :dd @@ -4573,6 +4971,14 @@ Self-explanatory. :dd Self-explanatory. Check data file. :dd +{No lines allowed with this atom style} :dt + +UNDOCUMENTED :dd + +{No matching element in ADP potential file} :dt + +UNDOCUMENTED :dd + {No matching element in EAM potential file} :dt The EAM potential file does not contain elements that match the @@ -4598,6 +5004,10 @@ Self-explanatory. :dd The fix specification did not end up defining any rigid bodies. :dd +{No triangles allowed with this atom style} :dt + +UNDOCUMENTED :dd + {Non digit character between brackets in variable} :dt Self-explantory. :dd @@ -4607,6 +5017,14 @@ Self-explantory. :dd Swap frequency in temper command must evenly divide the total # of timesteps. :dd +{Nprocs not a multiple of N for -reorder} :dt + +UNDOCUMENTED :dd + +{Numeric index is out of bounds} :dt + +UNDOCUMENTED :dd + {One or more atoms belong to multiple rigid bodies} :dt Two or more rigid bodies defined by the fix rigid command cannot @@ -4617,6 +5035,18 @@ contain the same atom. :dd Any rigid body defined by the fix rigid command must contain 2 or more atoms. :dd +{Only zhi currently implemented for append_atom} :dt + +UNDOCUMENTED :dd + +{Only zhi currently implemented for append_atoms} :dt + +UNDOCUMENTED :dd + +{Out of memory on GPGPU} :dt + +UNDOCUMENTED :dd + {Out of range atoms - cannot compute PPPM} :dt One or more atoms are attempting to map their charge to a PPPM grid @@ -4676,18 +5106,54 @@ Self-explanatory. :dd Self-explanatory. :dd +{Package command after simulation box is defined} :dt + +UNDOCUMENTED :dd + +{Package cuda command without USER-CUDA installed} :dt + +UNDOCUMENTED :dd + +{Pair brownian requires atom style sphere} :dt + +UNDOCUMENTED :dd + +{Pair brownian requires extended particles} :dt + +UNDOCUMENTED :dd + +{Pair brownian requires monodisperse particles} :dt + +UNDOCUMENTED :dd + +{Pair brownian/poly requires atom style sphere} :dt + +UNDOCUMENTED :dd + +{Pair brownian/poly requires extended particles} :dt + +UNDOCUMENTED :dd + +{Pair brownian/poly requires newton pair off} :dt + +UNDOCUMENTED :dd + {Pair coeff for hybrid has invalid style} :dt Style in pair coeff must have been listed in pair_style command. :dd +{Pair coul/wolf requires atom attribute q} :dt + +UNDOCUMENTED :dd + {Pair cutoff < Respa interior cutoff} :dt One or more pairwise cutoffs are too short to use with the specified rRESPA cutoffs. :dd -{Pair dipole/cut requires atom attributes q, mu, torque, dipole} :dt +{Pair dipole/cut requires atom attributes q, mu, torque} :dt -An atom style that specifies these quantities is needed. :dd +UNDOCUMENTED :dd {Pair distance < table inner cutoff} :dt @@ -4701,22 +5167,30 @@ Two atoms are further apart than the pairwise table allows. :dd Use the communicate vel yes command to enable this. :dd -{Pair gayberne cannot be used with atom attribute diameter} :dt - -Finite-size particles must be defined with the shape command. :dd - {Pair gayberne epsilon a,b,c coeffs are not all set} :dt Each atom type involved in pair_style gayberne must have these 3 coefficients set at least once. :dd -{Pair gayberne requires atom attributes quat, torque, shape} :dt +{Pair gayberne requires atom style ellipsoid} :dt -An atom style that defines these attributes must be used. :dd +UNDOCUMENTED :dd -{Pair granular requires atom attributes radius, omega, torque} :dt +{Pair gayberne requires atoms with same type have same shape} :dt -The atom style defined does not have these attributes. :dd +UNDOCUMENTED :dd + +{Pair gayberne/gpu requires atom style ellipsoid} :dt + +UNDOCUMENTED :dd + +{Pair gayberne/gpu requires atoms with same type have same shape} :dt + +UNDOCUMENTED :dd + +{Pair granular requires atom style sphere} :dt + +UNDOCUMENTED :dd {Pair granular requires ghost atoms store velocity} :dt @@ -4746,31 +5220,57 @@ rRESPA cutoffs. :dd The specified cutoffs for the pair style are inconsistent. :dd -{Pair lubricate cannot be used with atom attributes diameter or rmass} :dt +{Pair line/lj requires atom style line} :dt -These attributes override the shape and mass settings, so cannot be -used. :dd +UNDOCUMENTED :dd -{Pair lubricate requires atom attribute omega or angmom} :dt +{Pair lubricate requires atom style sphere} :dt -An atom style that defines these attributes must be used. :dd - -{Pair lubricate requires atom attributes torque and shape} :dt - -An atom style that defines these attributes must be used. :dd - -{Pair lubricate requires extended particles} :dt - -This pair style can only be used for particles with a shape -setting. :dd +UNDOCUMENTED :dd {Pair lubricate requires ghost atoms store velocity} :dt Use the communicate vel yes command to enable this. :dd -{Pair lubricate requires spherical, mono-disperse particles} :dt +{Pair lubricate requires monodisperse particles} :dt -This is a current restriction of this pair style. :dd +UNDOCUMENTED :dd + +{Pair lubricate/poly requires atom style sphere} :dt + +UNDOCUMENTED :dd + +{Pair lubricate/poly requires extended particles} :dt + +UNDOCUMENTED :dd + +{Pair lubricate/poly requires ghost atoms store velocity} :dt + +UNDOCUMENTED :dd + +{Pair lubricate/poly requires newton pair off} :dt + +UNDOCUMENTED :dd + +{Pair lubricateU requires atom style sphere} :dt + +UNDOCUMENTED :dd + +{Pair lubricateU requires ghost atoms store velocity} :dt + +UNDOCUMENTED :dd + +{Pair lubricateU requires monodisperse particles} :dt + +UNDOCUMENTED :dd + +{Pair lubricateU/poly requires ghost atoms store velocity} :dt + +UNDOCUMENTED :dd + +{Pair lubricateU/poly requires newton pair off} :dt + +UNDOCUMENTED :dd {Pair peri lattice is not identical in x, y, and z} :dt @@ -4785,10 +5285,6 @@ Use the lattice command for this purpose. :dd Even for atomic systems, an atom map is required to find Peridynamic bonds. Use the atom_modify command to define one. :dd -{Pair resquared cannot be used with atom attribute diameter} :dt - -This attribute overrides the shape settings, so cannot be used. :dd - {Pair resquared epsilon a,b,c coeffs are not all set} :dt Self-explanatory. :dd @@ -4797,9 +5293,17 @@ Self-explanatory. :dd Self-explanatory. :dd -{Pair resquared requires atom attributes quat, torque, shape} :dt +{Pair resquared requires atom style ellipsoid} :dt -An atom style that defines these attributes must be used. :dd +UNDOCUMENTED :dd + +{Pair resquared/gpu requires atom style ellipsoid} :dt + +UNDOCUMENTED :dd + +{Pair resquared/gpu requires atoms with same type have same shape} :dt + +UNDOCUMENTED :dd {Pair style AIREBO requires atom IDs} :dt @@ -4846,6 +5350,10 @@ This is a requirement to use the Tersoff potential. :dd See the newton command. This is a restriction to use the Tersoff potential. :dd +{Pair style born/coul/Wolf requires atom attribute q} :dt + +UNDOCUMENTED :dd + {Pair style born/coul/long requires atom attribute q} :dt An atom style that defines this attribute must be used. :dd @@ -4862,6 +5370,14 @@ The atom style defined does not have these attributes. :dd The atom style defined does not have these attributes. :dd +{Pair style coul/long/gpu requires atom attribute q} :dt + +UNDOCUMENTED :dd + +{Pair style does not have single field requested by compute pair/local} :dt + +UNDOCUMENTED :dd + {Pair style does not support bond_style quartic} :dt The pair style does not have a single() function, so it can @@ -4944,6 +5460,10 @@ The atom style defined does not have these attributes. :dd The atom style defined does not have these attributes. :dd +{Pair style lj/charmm/coul/long/gpu requires atom attribute q} :dt + +UNDOCUMENTED :dd + {Pair style lj/class2/coul/cut requires atom attribute q} :dt The atom style defined does not have this attribute. :dd @@ -4952,14 +5472,26 @@ The atom style defined does not have this attribute. :dd The atom style defined does not have this attribute. :dd +{Pair style lj/class2/coul/long/gpu requires atom attribute q} :dt + +UNDOCUMENTED :dd + {Pair style lj/cut/coul/cut requires atom attribute q} :dt The atom style defined does not have this attribute. :dd +{Pair style lj/cut/coul/cut/gpu requires atom attribute q} :dt + +UNDOCUMENTED :dd + {Pair style lj/cut/coul/long requires atom attribute q} :dt The atom style defined does not have this attribute. :dd +{Pair style lj/cut/coul/long/gpu requires atom attribute q} :dt + +UNDOCUMENTED :dd + {Pair style lj/cut/coul/long/tip4p requires atom IDs} :dt There are no atom IDs defined in the system and the TIP4P potential @@ -4978,15 +5510,9 @@ molecule adds forces to atoms owned by other processors. :dd An atom_style with this attribute is needed. :dd -{Pair style peri_lps requires atom style peri} :dt +{Pair style peri requires atom style peri} :dt -This is because atom style peri stores quantities needed by -the peridynamic potential. :dd - -{Pair style peri_pmb requires atom style peri} :dt - -This is because atom style peri stores quantities needed by -the peridynamic potential. :dd +UNDOCUMENTED :dd {Pair style reax requires atom IDs} :dt @@ -5010,17 +5536,17 @@ List of pair table parameters must include N setting. :dd This is a current restriction of this pair potential. :dd -{Pair yukawa/colloid cannot be used with atom attribute diameter} :dt +{Pair tri/lj requires atom style tri} :dt -Only finite-size particles defined by the shape command can be used. :dd +UNDOCUMENTED :dd -{Pair yukawa/colloid requires atom attribute shape} :dt +{Pair yukawa/colloid requires atom style sphere} :dt -Self-explanatory. :dd +UNDOCUMENTED :dd -{Pair yukawa/colloid requires spherical particles} :dt +{Pair yukawa/colloid requires atoms with same type have same radius} :dt -Self-explanatory. :dd +UNDOCUMENTED :dd {Pair_coeff command before pair_style is defined} :dt @@ -5078,6 +5604,10 @@ processor must fit in 32-bit integer. :dd Self-explanatory. :dd +{Potential energy ID for fix nvt/nph/npt does not exist} :dt + +UNDOCUMENTED :dd + {Potential file has duplicate entry} :dt The potential file for a SW or Tersoff potential has more than @@ -5115,6 +5645,10 @@ exist. :dd The compute ID needed to compute pressure for thermodynamics does not exist. :dd +{Pressure control can not be used with fix nvt} :dt + +Self-explanatory. :dd + {Pressure control can not be used with fix nvt/asphere} :dt Self-explanatory. :dd @@ -5127,7 +5661,7 @@ Self-explanatory. :dd Self-explanatory. :dd -{Pressure control can not be used with fix nvt} :dt +{Pressure control must be used with fix nph} :dt Self-explanatory. :dd @@ -5139,7 +5673,11 @@ Self-explanatory. :dd Self-explanatory. :dd -{Pressure control must be used with fix nph} :dt +{Pressure control must be used with fix nphug} :dt + +UNDOCUMENTED :dd + +{Pressure control must be used with fix npt} :dt Self-explanatory. :dd @@ -5151,10 +5689,6 @@ Self-explanatory. :dd Self-explanatory. :dd -{Pressure control must be used with fix npt} :dt - -Self-explanatory. :dd - {Processor count in z must be 1 for 2d simulation} :dt Self-explanatory. :dd @@ -5169,10 +5703,25 @@ of processors LAMMPS is running on. :dd The processors command cannot be used after a read_data, read_restart, or create_box command. :dd -{Quaternion creation numeric error} :dt +{Processors custom grid file is inconsistent} :dt -A numeric error occurred in the creation of a rigid body by the fix -rigid command. :dd +UNDOCUMENTED :dd + +{Processors custom grid file is invalid} :dt + +UNDOCUMENTED :dd + +{Processors grid numa and map style are incompatible} :dt + +UNDOCUMENTED :dd + +{Processors part option and grid style are incompatible} :dt + +UNDOCUMENTED :dd + +{Processors twogrid requires proc count be a multiple of core count} :dt + +UNDOCUMENTED :dd {R0 < 0 for fix spring command} :dt @@ -5188,6 +5737,10 @@ library and re-build LAMMPS. :dd Edit the setting in the ReaxFF library and re-compile the library and re-build LAMMPS. :dd +{Receiving partition in processors part command is already a receiver} :dt + +UNDOCUMENTED :dd + {Region ID for compute reduce/region does not exist} :dt Self-explanatory. :dd @@ -5196,10 +5749,6 @@ Self-explanatory. :dd Self-explanatory. :dd -{Region ID for dump cfg does not exist} :dt - -Self-explanatory. :dd - {Region ID for dump custom does not exist} :dt Self-explanatory. :dd @@ -5300,6 +5849,10 @@ Self-explanatory. :dd The first cutoff must be <= the second cutoff. :dd +{Restrain atoms %d %d %d %d missing on proc %d at step %ld} :dt + +UNDOCUMENTED :dd + {Reuse of compute ID} :dt A compute ID cannot be used twice. :dd @@ -5354,10 +5907,18 @@ Fix SRD had to adjust the bin size to fit the simulation box. :dd The bin shape is not within tolerance of cubic. :dd +{SRD particle %d started inside big particle %d on step %ld bounce %d\n} :dt + +UNDOCUMENTED :dd + {Same dimension twice in fix ave/spatial} :dt Self-explanatory. :dd +{Sending partition in processors part command is already a sender} :dt + +UNDOCUMENTED :dd + {Set command before simulation box is defined} :dt The set command cannot be used before a read_data, read_restart, @@ -5377,23 +5938,23 @@ All 3-atom angle-constrained SHAKE clusters specified by the fix shake command that are the same angle type, must also have the same bond types for the 2 bonds in the angle. :dd -{Shake atoms %d %d %d %d missing on proc %d at step} :dt +{Shake atoms %d %d %d %d missing on proc %d at step %ld} :dt The 4 atoms in a single shake cluster specified by the fix shake command are not all accessible to a processor. This probably means -an atom has moved too far. :dd +an atom has moved too far. :dd :dd -{Shake atoms %d %d %d missing on proc %d at step} :dt +{Shake atoms %d %d %d missing on proc %d at step %ld} :dt The 3 atoms in a single shake cluster specified by the fix shake command are not all accessible to a processor. This probably means -an atom has moved too far. :dd +an atom has moved too far. :dd :dd -{Shake atoms %d %d missing on proc %d at step} :dt +{Shake atoms %d %d missing on proc %d at step %ld} :dt The 2 atoms in a single shake cluster specified by the fix shake command are not all accessible to a processor. This probably means -an atom has moved too far. :dd +an atom has moved too far. :dd :dd {Shake cluster of more than 4 atoms} :dt @@ -5415,9 +5976,9 @@ specified by the fix shake command is numerically invalid. :dd NPT fix must be defined in input script after SHAKE fix, else the SHAKE fix contribution to the pressure virial is incorrect. :dd -{Shape command before simulation box is defined} :dt +{Small, tag, big integers are not sized correctly} :dt -Self-explanatory. :dd +UNDOCUMENTED :dd {Smallint setting in lmptype.h is invalid} :dt @@ -5510,6 +6071,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Temperature control can not be used with fix nph} :dt + +Self-explanatory. :dd + {Temperature control can not be used with fix nph/asphere} :dt Self-explanatory. :dd @@ -5518,7 +6083,11 @@ Self-explanatory. :dd Self-explanatory. :dd -{Temperature control can not be used with fix nph} :dt +{Temperature control must be used with fix nphug} :dt + +UNDOCUMENTED :dd + +{Temperature control must be used with fix npt} :dt Self-explanatory. :dd @@ -5530,7 +6099,7 @@ Self-explanatory. :dd Self-explanatory. :dd -{Temperature control must be used with fix npt} :dt +{Temperature control must be used with fix nvt} :dt Self-explanatory. :dd @@ -5546,10 +6115,6 @@ Self-explanatory. :dd Self-explanatory. :dd -{Temperature control must be used with fix nvt} :dt - -Self-explanatory. :dd - {Temperature for fix nvt/sllod does not have a bias} :dt The specified compute must compute temperature with a bias. :dd @@ -5697,6 +6262,10 @@ Specified timestep size is invalid. :dd The system size must fit in a 32-bit integer to use this option. :dd +{Too big a timestep} :dt + +UNDOCUMENTED :dd + {Too big a timestep for dump dcd} :dt The timestep must fit in a 32-bit integer to use this dump style. :dd @@ -5744,6 +6313,10 @@ given by MAX_GROUP in group.cpp and is 32. :dd You must use a number of iterations that fit in a 32-bit integer for minimization. :dd +{Too many local+ghost atoms for neighbor list} :dt + +UNDOCUMENTED :dd + {Too many mantissa bits for lookup table} :dt Table size specified via pair_modify command does not work with your @@ -5759,6 +6332,10 @@ types. :dd This is likely due to an immense simulation box that has blown up to a large size. :dd +{Too many timesteps} :dt + +UNDOCUMENTED :dd + {Too many timesteps for NEB} :dt You must use a number of timesteps that fit in a 32-bit integer @@ -5808,22 +6385,36 @@ Self-explanatory. :dd Self-explanatory. :dd -{Unable to initialize accelerator for use} :dt +{USER-CUDA mode requires CUDA variant of min style} :dt -One or more specified accelerator(s) cannot currently be used by LAMMPS. -This can happen if the accelerator is already in use by another -process. :dd +UNDOCUMENTED :dd + +{USER-CUDA mode requires CUDA variant of run style} :dt + +UNDOCUMENTED :dd {Unbalanced quotes in input line} :dt No matching end double quote was found following a leading double quote. :dd +{Unexpected end of -reorder file} :dt + +UNDOCUMENTED :dd + +{Unexpected end of custom file} :dt + +UNDOCUMENTED :dd + {Unexpected end of data file} :dt LAMMPS hit the end of the data file while attempting to read a section. Something is wrong with the format of the data file. :dd +{Unexpected end of reorder file} :dt + +UNDOCUMENTED :dd + {Units command after simulation box is defined} :dt The units command cannot be used after a read_data, read_restart, or @@ -5883,6 +6474,10 @@ is set to lattice. :dd Must use lattice command with displace_box command if units option is set to lattice. :dd +{Use of fix append_atoms with undefined lattice} :dt + +UNDOCUMENTED :dd + {Use of fix ave/spatial with undefined lattice} :dt A lattice must be defined to use fix ave/spatial with units = lattice. :dd @@ -5921,6 +6516,10 @@ set to lattice. :dd Must use lattice command with fix wall command if units option is set to lattice. :dd +{Use of fix wall/piston with undefined lattice} :dt + +UNDOCUMENTED :dd + {Use of region with undefined lattice} :dt If scale = lattice (the default) for the region command, then a @@ -5945,6 +6544,14 @@ Self-explanatory. :dd When shearing the box in an SRD simulation, the remap v option for fix deform needs to be used. :dd +{Using pair lubricate with inconsistent fix deform remap option} :dt + +UNDOCUMENTED :dd + +{Using pair lubricate/poly with inconsistent fix deform remap option} :dt + +UNDOCUMENTED :dd + {Variable evaluation before simulation box is defined} :dt Cannot evaluate a compute or fix or atom-based value in a variable @@ -5958,6 +6565,26 @@ Self-explanatory. :dd Only equal-style variables can be used. :dd +{Variable for dump image center is invalid style} :dt + +UNDOCUMENTED :dd + +{Variable for dump image persp is invalid style} :dt + +UNDOCUMENTED :dd + +{Variable for dump image phi is invalid style} :dt + +UNDOCUMENTED :dd + +{Variable for dump image theta is invalid style} :dt + +UNDOCUMENTED :dd + +{Variable for dump image zoom is invalid style} :dt + +UNDOCUMENTED :dd + {Variable for fix adapt is invalid style} :dt Only equal-style variables can be used. :dd @@ -5982,6 +6609,10 @@ Only equal-style variables can be used. :dd Only equal-style variables can be used. :dd +{Variable for fix langevin is invalid style} :dt + +UNDOCUMENTED :dd + {Variable for fix move is invalid style} :dt Only equal-style variables can be used. :dd @@ -6050,6 +6681,26 @@ Self-explanatory. :dd Self-explanatory. :dd +{Variable name for dump image center does not exist} :dt + +UNDOCUMENTED :dd + +{Variable name for dump image persp does not exist} :dt + +UNDOCUMENTED :dd + +{Variable name for dump image phi does not exist} :dt + +UNDOCUMENTED :dd + +{Variable name for dump image theta does not exist} :dt + +UNDOCUMENTED :dd + +{Variable name for dump image zoom does not exist} :dt + +UNDOCUMENTED :dd + {Variable name for fix adapt does not exist} :dt Self-explanatory. :dd @@ -6090,6 +6741,10 @@ Self-explanatory. :dd Self-explanatory. :dd +{Variable name for fix langevin does not exist} :dt + +UNDOCUMENTED :dd + {Variable name for fix move does not exist} :dt Self-explanatory. :dd @@ -6148,6 +6803,18 @@ Self-explanatory. :dd The compute ID given to the velocity command must compute temperature. :dd +{Verlet/split requires 2 partitions} :dt + +UNDOCUMENTED :dd + +{Verlet/split requires Rspace partition layout be multiple of Kspace partition layout in each dim} :dt + +UNDOCUMENTED :dd + +{Verlet/split requires Rspace partition size be multiple of Kspace partition size} :dt + +UNDOCUMENTED :dd + {Virial was not tallied on needed timestep} :dt You are using a thermo keyword that requires potentials to @@ -6166,11 +6833,6 @@ Self-explanatory. :dd Self-explanatory. :dd -{Weighted neighbor list values are too big} :dt - -You must have less atoms per processor to use this -style neighbor list. :dd - {World variable count doesn't match # of partitions} :dt A world-style variable must specify a number of values equal to the @@ -6191,10 +6853,6 @@ Warnings: :h4,link(warn) :dlb -{All element names have been set to 'C' for dump cfg} :dt - -Use the dump_modify command if you wish to override this. :dd - {Atom with molecule ID = 0 included in compute molecule group} :dt The group used in a compute command that operates on moleclues @@ -6229,25 +6887,29 @@ not be accounted for. :dd See the doc page for fix bond/create for more info on this restriction. :dd -{Dihedral problem: %d %d %d %d %d %d} :dt +{Dihedral problem: %d %ld %d %d %d %d} :dt Conformation of the 4 listed dihedral atoms is extreme; you may want -to check your simulation geometry. :dd +to check your simulation geometry. :dd :dd {Dump dcd/xtc timestamp may be wrong with fix dt/reset} :dt If the fix changes the timestep, the dump dcd file will not reflect the change. :dd -{FENE bond too long: %d %d %d %g} :dt +{FENE bond too long: %ld %d %d %g} :dt A FENE bond has stretched dangerously far. It's interaction strength -will be truncated to attempt to prevent the bond from blowing up. :dd +will be truncated to attempt to prevent the bond from blowing up. :dd :dd -{FENE bond too long: %d %g} :dt +{FENE bond too long: %ld %g} :dt A FENE bond has stretched dangerously far. It's interaction strength -will be truncated to attempt to prevent the bond from blowing up. :dd +will be truncated to attempt to prevent the bond from blowing up. :dd :dd + +{Fix GCMC may delete atom with non-zero molecule ID} :dt + +UNDOCUMENTED :dd {Fix SRD walls overlap but fix srd overlap not set} :dt @@ -6258,6 +6920,10 @@ You likely want to set this in your input script. :dd See the doc page for fix bond/swap for more info on this restriction. :dd +{Fix evaporate may delete atom with non-zero molecule ID} :dt + +UNDOCUMENTED :dd + {Fix move does not update angular momentum} :dt Atoms store this quantity, but fix move does not (yet) update it. :dd @@ -6279,10 +6945,6 @@ This is because the SRD particles may move long distances. :dd This may cause accuracy problems. :dd -{Fix srd no-slip wall collisions with bin shifting} :dt - -This is an inconsistent setting in your input script. :dd - {Fix srd particle moved outside valid domain} :dt This may indicate a problem with your simulation parameters. :dd @@ -6319,10 +6981,10 @@ The fix_modify command is specifying a temperature computation that computes a temperature on a different group of atoms than the fix itself operates on. This is probably not what you want to do. :dd -{Improper problem: %d %d %d %d %d %d} :dt +{Improper problem: %d %ld %d %d %d %d} :dt Conformation of the 4 listed improper atoms is extreme; you may want -to check your simulation geometry. :dd +to check your simulation geometry. :dd :dd {Kspace_modify slab param < 2.0 may cause unphysical behavior} :dt @@ -6335,10 +6997,6 @@ Less atom insertions occurred on this timestep due to the fix pour command than were scheduled. This is probably because there were too many overlaps detected. :dd -{Lost atoms: original %.15g current %.15g} :dt - -A thermodynamic computation has detected lost atoms. :dd - {Mismatch between velocity and compute groups} :dt The temperature computation used by the velocity command will not be @@ -6384,6 +7042,10 @@ default values. This is because the thermo_modify commmand acts on the currently defined thermo style, and a thermo_style command creates a new style. :dd +{No Kspace calculation with verlet/split} :dt + +UNDOCUMENTED :dd + {No fixes defined, atoms won't move} :dt If you are not using a fix like nve, nvt, npt then atom velocities and @@ -6424,6 +7086,14 @@ Something is possibly wrong with your model. :dd Something is possibly wrong with your model. :dd +{Pair brownian needs newton pair on for momentum conservation} :dt + +UNDOCUMENTED :dd + +{Pair dpd needs newton pair on for momentum conservation} :dt + +UNDOCUMENTED :dd + {Pair dsmc: num_of_collisions > number_of_A} :dt Collision model in DSMC is breaking down. :dd @@ -6505,6 +7175,10 @@ The input script value will override the setting in the restart file. :dd This may cause problems when reading the restart file. :dd +{Restrain problem: %d %ld %d %d %d %d} :dt + +UNDOCUMENTED :dd + {Running PRD with only one replica} :dt This is allowed, but you will get no parallel speed-up. :dd @@ -6513,19 +7187,6 @@ This is allowed, but you will get no parallel speed-up. :dd This is done to try to preserve accuracy. :dd -{SRD bin size for fix srd differs from user request} :dt - -Check if the new bin size is acceptable. :dd - -{SRD bins for fix srd are not cubic enough} :dt - -Check if the bin shape is acceptable. :dd - -{SRD particle %d started inside big particle %d on step %d bounce %d} :dt - -This may not be a problem, but indicates one or more SRD particles are -being left inside solute particles. :dd - {Shake determinant < 0.0} :dt The determinant of the quadratic equation being solved for a single @@ -6587,11 +7248,11 @@ Self-explanatory. :dd More than the maximum # of neighbors was found multiple times. This was unexpected. :dd -{Use special bonds = 0,1,1 with bond style fene/expand} :dt +{Use special bonds = 0,1,1 with bond style fene} :dt Most FENE models need this setting for the special_bonds command. :dd -{Use special bonds = 0,1,1 with bond style fene} :dt +{Use special bonds = 0,1,1 with bond style fene/expand} :dt Most FENE models need this setting for the special_bonds command. :dd @@ -6605,6 +7266,10 @@ by "remap v" or "remap none" as a fix deform option. :dd This is probably an error, since it makes little sense to use compute temp/deform in this case. :dd +{Using fix srd with box deformation but no SRD thermostat} :dt + +UNDOCUMENTED :dd + {Using pair tail corrections with nonperiodic system} :dt This is probably a bogus thing to do, since tail corrections are @@ -6612,3 +7277,4 @@ computed by integrating the density of a periodic system out to infinity. :dd :dle + diff --git a/src/ASPHERE/compute_erotate_asphere.h b/src/ASPHERE/compute_erotate_asphere.h index 9274425795..3742937579 100644 --- a/src/ASPHERE/compute_erotate_asphere.h +++ b/src/ASPHERE/compute_erotate_asphere.h @@ -41,3 +41,21 @@ class ComputeERotateAsphere : public Compute { #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: Compute erotate/asphere requires atom style ellipsoid or line or tri + +UNDOCUMENTED + +E: Compute erotate/asphere requires extended particles + +This compute cannot be used with point paritlces. + +*/ diff --git a/src/ASPHERE/compute_temp_asphere.h b/src/ASPHERE/compute_temp_asphere.h index dde67a1bd5..e6bfc5af24 100755 --- a/src/ASPHERE/compute_temp_asphere.h +++ b/src/ASPHERE/compute_temp_asphere.h @@ -49,3 +49,38 @@ class ComputeTempAsphere : public Compute { #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: Compute temp/asphere requires atom style ellipsoid + +UNDOCUMENTED + +E: Compute temp/asphere requires extended particles + +This compute cannot be used with point paritlces. + +E: Could not find compute ID for temperature bias + +Self-explanatory. + +E: Bias compute does not calculate temperature + +The specified compute must compute temperature. + +E: Bias compute does not calculate a velocity bias + +The specified compute must compute a bias for temperature. + +E: Bias compute group does not match compute group + +The specified compute must operate on the same group as the parent +compute. + +*/ diff --git a/src/ASPHERE/fix_nh_asphere.h b/src/ASPHERE/fix_nh_asphere.h index 794502aec5..21a9c713db 100644 --- a/src/ASPHERE/fix_nh_asphere.h +++ b/src/ASPHERE/fix_nh_asphere.h @@ -36,3 +36,16 @@ class FixNHAsphere : public FixNH { } #endif + +/* ERROR/WARNING messages: + +E: Compute nvt/nph/npt asphere requires atom style ellipsoid + +UNDOCUMENTED + +E: Fix nvt/nph/npt asphere requires extended particles + +The shape setting for a particle in the fix group has shape = 0.0, +which means it is a point particle. + +*/ diff --git a/src/ASPHERE/fix_nph_asphere.h b/src/ASPHERE/fix_nph_asphere.h index 87a8b1ce13..7dfd992269 100644 --- a/src/ASPHERE/fix_nph_asphere.h +++ b/src/ASPHERE/fix_nph_asphere.h @@ -34,3 +34,15 @@ class FixNPHAsphere : public FixNHAsphere { #endif #endif + +/* ERROR/WARNING messages: + +E: Temperature control can not be used with fix nph/asphere + +Self-explanatory. + +E: Pressure control must be used with fix nph/asphere + +Self-explanatory. + +*/ diff --git a/src/ASPHERE/fix_npt_asphere.h b/src/ASPHERE/fix_npt_asphere.h index fb8f3cf5c2..1b874928e6 100755 --- a/src/ASPHERE/fix_npt_asphere.h +++ b/src/ASPHERE/fix_npt_asphere.h @@ -34,3 +34,15 @@ class FixNPTAsphere : public FixNHAsphere { #endif #endif + +/* ERROR/WARNING messages: + +E: Temperature control must be used with fix npt/asphere + +Self-explanatory. + +E: Pressure control must be used with fix npt/asphere + +Self-explanatory. + +*/ diff --git a/src/ASPHERE/fix_nve_asphere.h b/src/ASPHERE/fix_nve_asphere.h index d9a659a8b4..685a2d2763 100755 --- a/src/ASPHERE/fix_nve_asphere.h +++ b/src/ASPHERE/fix_nve_asphere.h @@ -39,3 +39,15 @@ class FixNVEAsphere : public FixNVE { } #endif #endif + +/* ERROR/WARNING messages: + +E: Compute nve/asphere requires atom style ellipsoid + +UNDOCUMENTED + +E: Fix nve/asphere requires extended particles + +This fix can only be used for particles with a shape setting. + +*/ diff --git a/src/ASPHERE/fix_nve_asphere_noforce.h b/src/ASPHERE/fix_nve_asphere_noforce.h index c1708ff7bb..cc1c497392 100755 --- a/src/ASPHERE/fix_nve_asphere_noforce.h +++ b/src/ASPHERE/fix_nve_asphere_noforce.h @@ -39,3 +39,21 @@ class FixNVEAsphereNoforce : public FixNVENoforce { #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: Fix nve/asphere/noforce requires atom style ellipsoid + +UNDOCUMENTED + +E: Fix nve/asphere/noforce requires extended particles + +UNDOCUMENTED + +*/ diff --git a/src/ASPHERE/fix_nve_line.h b/src/ASPHERE/fix_nve_line.h index 7d6e962044..7ad52fdb0b 100644 --- a/src/ASPHERE/fix_nve_line.h +++ b/src/ASPHERE/fix_nve_line.h @@ -42,3 +42,25 @@ class FixNVELine : public FixNVE { #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: Fix nve/line requires atom style line + +UNDOCUMENTED + +E: Fix nve/line can only be used for 2d simulations + +UNDOCUMENTED + +E: Fix nve/line requires line particles + +UNDOCUMENTED + +*/ diff --git a/src/ASPHERE/fix_nve_tri.h b/src/ASPHERE/fix_nve_tri.h index e268b6b1e6..d676a140d6 100644 --- a/src/ASPHERE/fix_nve_tri.h +++ b/src/ASPHERE/fix_nve_tri.h @@ -42,3 +42,25 @@ class FixNVETri : public FixNVE { #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: Fix nve/tri requires atom style tri + +UNDOCUMENTED + +E: Fix nve/line can only be used for 3d simulations + +UNDOCUMENTED + +E: Fix nve/tri requires tri particles + +UNDOCUMENTED + +*/ diff --git a/src/ASPHERE/fix_nvt_asphere.h b/src/ASPHERE/fix_nvt_asphere.h index 59f1111e16..223c073ec1 100755 --- a/src/ASPHERE/fix_nvt_asphere.h +++ b/src/ASPHERE/fix_nvt_asphere.h @@ -34,3 +34,15 @@ class FixNVTAsphere : public FixNHAsphere { #endif #endif + +/* ERROR/WARNING messages: + +E: Temperature control must be used with fix nvt/asphere + +Self-explanatory. + +E: Pressure control can not be used with fix nvt/asphere + +Self-explanatory. + +*/ diff --git a/src/ASPHERE/pair_gayberne.h b/src/ASPHERE/pair_gayberne.h index 0923d6112e..64db9f4f79 100755 --- a/src/ASPHERE/pair_gayberne.h +++ b/src/ASPHERE/pair_gayberne.h @@ -73,3 +73,34 @@ class PairGayBerne : public Pair { } #endif #endif + +/* ERROR/WARNING messages: + +E: Pair gayberne requires atom style ellipsoid + +UNDOCUMENTED + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair gayberne requires atoms with same type have same shape + +UNDOCUMENTED + +E: Pair gayberne epsilon a,b,c coeffs are not all set + +Each atom type involved in pair_style gayberne must +have these 3 coefficients set at least once. + +E: Bad matrix inversion in mldivide3 + +UNDOCUMENTED + +*/ diff --git a/src/ASPHERE/pair_line_lj.h b/src/ASPHERE/pair_line_lj.h index 4b60c80eaf..a23c741eb1 100644 --- a/src/ASPHERE/pair_line_lj.h +++ b/src/ASPHERE/pair_line_lj.h @@ -59,3 +59,21 @@ class PairLineLJ : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Pair line/lj requires atom style line + +UNDOCUMENTED + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/ASPHERE/pair_resquared.h b/src/ASPHERE/pair_resquared.h index dbc45ac0c9..7e69ce6eb0 100755 --- a/src/ASPHERE/pair_resquared.h +++ b/src/ASPHERE/pair_resquared.h @@ -95,3 +95,37 @@ class PairRESquared : public Pair { } #endif #endif + +/* ERROR/WARNING messages: + +E: Pair resquared requires atom style ellipsoid + +UNDOCUMENTED + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair gayberne requires atoms with same type have same shape + +UNDOCUMENTED + +E: Pair resquared epsilon a,b,c coeffs are not all set + +Self-explanatory. + +E: Pair resquared epsilon and sigma coeffs are not all set + +Self-explanatory. + +E: Bad matrix inversion in mldivide3 + +UNDOCUMENTED + +*/ diff --git a/src/ASPHERE/pair_tri_lj.h b/src/ASPHERE/pair_tri_lj.h index fb0028cce0..97c7ad4a2d 100644 --- a/src/ASPHERE/pair_tri_lj.h +++ b/src/ASPHERE/pair_tri_lj.h @@ -59,3 +59,21 @@ class PairTriLJ : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Pair tri/lj requires atom style tri + +UNDOCUMENTED + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/CLASS2/angle_class2.h b/src/CLASS2/angle_class2.h index f24ecce524..7db51c2e0b 100644 --- a/src/CLASS2/angle_class2.h +++ b/src/CLASS2/angle_class2.h @@ -49,3 +49,11 @@ class AngleClass2 : public Angle { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for angle coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/CLASS2/bond_class2.h b/src/CLASS2/bond_class2.h index 3c201e923f..233117bbb8 100644 --- a/src/CLASS2/bond_class2.h +++ b/src/CLASS2/bond_class2.h @@ -46,3 +46,11 @@ class BondClass2 : public Bond { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for bond coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/CLASS2/dihedral_class2.h b/src/CLASS2/dihedral_class2.h index b7a519a27d..cc1f13674e 100644 --- a/src/CLASS2/dihedral_class2.h +++ b/src/CLASS2/dihedral_class2.h @@ -54,3 +54,20 @@ class DihedralClass2 : public Dihedral { #endif #endif + +/* ERROR/WARNING messages: + +W: Dihedral problem: %d %ld %d %d %d %d + +Conformation of the 4 listed dihedral atoms is extreme; you may want +to check your simulation geometry. :dd + +E: Invalid coeffs for this dihedral style + +Cannot set class 2 coeffs in data file for this dihedral style. + +E: Incorrect args for dihedral coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/CLASS2/improper_class2.h b/src/CLASS2/improper_class2.h index cbee3ac810..58508fda14 100644 --- a/src/CLASS2/improper_class2.h +++ b/src/CLASS2/improper_class2.h @@ -49,3 +49,16 @@ class ImproperClass2 : public Improper { #endif #endif + +/* ERROR/WARNING messages: + +W: Improper problem: %d %ld %d %d %d %d + +Conformation of the 4 listed improper atoms is extreme; you may want +to check your simulation geometry. :dd + +E: Incorrect args for improper coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/CLASS2/pair_lj_class2.h b/src/CLASS2/pair_lj_class2.h index 6a24e51e91..766f5787b9 100644 --- a/src/CLASS2/pair_lj_class2.h +++ b/src/CLASS2/pair_lj_class2.h @@ -51,3 +51,17 @@ class PairLJClass2 : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/CLASS2/pair_lj_class2_coul_cut.h b/src/CLASS2/pair_lj_class2_coul_cut.h index 1efa60a397..823bfe6c17 100644 --- a/src/CLASS2/pair_lj_class2_coul_cut.h +++ b/src/CLASS2/pair_lj_class2_coul_cut.h @@ -53,3 +53,21 @@ class PairLJClass2CoulCut : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style lj/class2/coul/cut requires atom attribute q + +The atom style defined does not have this attribute. + +*/ diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp index 34ff47d804..3dbf8e2ec3 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.cpp +++ b/src/CLASS2/pair_lj_class2_coul_long.cpp @@ -460,7 +460,7 @@ double PairLJClass2CoulLong::single(int i, int j, int itype, int jtype, /* ---------------------------------------------------------------------- */ -void *PairLJClass2CoulLong::extract(char *str, int &dim) +void *PairLJClass2CoulLong::extract(const char *str, int &dim) { dim = 0; if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul; diff --git a/src/CLASS2/pair_lj_class2_coul_long.h b/src/CLASS2/pair_lj_class2_coul_long.h index ab903987bb..0e5ebd6a1a 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.h +++ b/src/CLASS2/pair_lj_class2_coul_long.h @@ -38,7 +38,7 @@ class PairLJClass2CoulLong : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); double single(int, int, int, int, double, double, double, double &); - void *extract(char *, int &); + void *extract(const char *, int &); protected: double cut_lj_global; @@ -55,3 +55,26 @@ class PairLJClass2CoulLong : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style lj/class2/coul/long requires atom attribute q + +The atom style defined does not have this attribute. + +E: Pair style is incompatible with KSpace style + +If a pair style with a long-range Coulombic component is selected, +then a kspace style must also be used. + +*/ diff --git a/src/COLLOID/fix_wall_colloid.h b/src/COLLOID/fix_wall_colloid.h index 4b1734cf78..9e9ff0445b 100644 --- a/src/COLLOID/fix_wall_colloid.h +++ b/src/COLLOID/fix_wall_colloid.h @@ -39,3 +39,20 @@ class FixWallColloid : public FixWall { #endif #endif + +/* ERROR/WARNING messages: + +E: Fix wall/colloid requires atom style sphere + +UNDOCUMENTED + +E: Fix wall/colloid requires extended particles + +Self-explanatory. + +E: Particle on or inside fix wall surface + +Particles must be "exterior" to the wall in order for energy/force to +be calculated. + +*/ diff --git a/src/COLLOID/pair_colloid.h b/src/COLLOID/pair_colloid.h index 266fd9657b..78fc7444ad 100644 --- a/src/COLLOID/pair_colloid.h +++ b/src/COLLOID/pair_colloid.h @@ -55,3 +55,29 @@ class PairColloid : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Overlapping small/large in pair colloid + +This potential is inifinte when there is an overlap. + +E: Overlapping large/large in pair colloid + +This potential is infinite when there is an overlap. + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Invalid d1 or d2 value for pair colloid coeff + +Neither d1 or d2 can be < 0. + +*/ diff --git a/src/COLLOID/pair_yukawa_colloid.h b/src/COLLOID/pair_yukawa_colloid.h index 6db573a6a3..57beb37550 100644 --- a/src/COLLOID/pair_yukawa_colloid.h +++ b/src/COLLOID/pair_yukawa_colloid.h @@ -38,3 +38,15 @@ class PairYukawaColloid : public PairYukawa { #endif #endif + +/* ERROR/WARNING messages: + +E: Pair yukawa/colloid requires atom style sphere + +UNDOCUMENTED + +E: Pair yukawa/colloid requires atoms with same type have same radius + +UNDOCUMENTED + +*/ diff --git a/src/DIPOLE/atom_vec_dipole.h b/src/DIPOLE/atom_vec_dipole.h index c41a9e5080..6aa17157bc 100644 --- a/src/DIPOLE/atom_vec_dipole.h +++ b/src/DIPOLE/atom_vec_dipole.h @@ -64,3 +64,20 @@ class AtomVecDipole : public AtomVec { #endif #endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ diff --git a/src/DIPOLE/pair_dipole_cut.h b/src/DIPOLE/pair_dipole_cut.h index a828d6307b..fbd8df64f6 100644 --- a/src/DIPOLE/pair_dipole_cut.h +++ b/src/DIPOLE/pair_dipole_cut.h @@ -52,3 +52,19 @@ class PairDipoleCut : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args in pair_style command + +Self-explanatory. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair dipole/cut requires atom attributes q, mu, torque + +UNDOCUMENTED + +*/ diff --git a/src/FLD/pair_brownian.h b/src/FLD/pair_brownian.h index 0ec34215fb..cc3f672e87 100644 --- a/src/FLD/pair_brownian.h +++ b/src/FLD/pair_brownian.h @@ -56,3 +56,33 @@ class PairBrownian : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair brownian requires atom style sphere + +UNDOCUMENTED + +W: Pair brownian needs newton pair on for momentum conservation + +UNDOCUMENTED + +E: Pair brownian requires extended particles + +UNDOCUMENTED + +E: Pair brownian requires monodisperse particles + +UNDOCUMENTED + +*/ diff --git a/src/FLD/pair_brownian_poly.h b/src/FLD/pair_brownian_poly.h index e92d926df8..90a1e7033c 100644 --- a/src/FLD/pair_brownian_poly.h +++ b/src/FLD/pair_brownian_poly.h @@ -37,3 +37,19 @@ class PairBrownianPoly : public PairBrownian { #endif #endif + +/* ERROR/WARNING messages: + +E: Pair brownian/poly requires newton pair off + +UNDOCUMENTED + +E: Pair brownian/poly requires atom style sphere + +UNDOCUMENTED + +E: Pair brownian/poly requires extended particles + +UNDOCUMENTED + +*/ diff --git a/src/FLD/pair_lubricate.h b/src/FLD/pair_lubricate.h index 10cd0c7ecf..b79d2333dc 100644 --- a/src/FLD/pair_lubricate.h +++ b/src/FLD/pair_lubricate.h @@ -57,3 +57,33 @@ class PairLubricate : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair lubricate requires atom style sphere + +UNDOCUMENTED + +E: Pair lubricate requires ghost atoms store velocity + +Use the communicate vel yes command to enable this. + +E: Pair lubricate requires monodisperse particles + +UNDOCUMENTED + +E: Using pair lubricate with inconsistent fix deform remap option + +UNDOCUMENTED + +*/ diff --git a/src/FLD/pair_lubricateU.h b/src/FLD/pair_lubricateU.h index 49bd43b9db..8cedc76dbc 100644 --- a/src/FLD/pair_lubricateU.h +++ b/src/FLD/pair_lubricateU.h @@ -72,3 +72,29 @@ class PairLubricateU : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair lubricateU requires atom style sphere + +UNDOCUMENTED + +E: Pair lubricateU requires ghost atoms store velocity + +UNDOCUMENTED + +E: Pair lubricateU requires monodisperse particles + +UNDOCUMENTED + +*/ diff --git a/src/FLD/pair_lubricateU_poly.h b/src/FLD/pair_lubricateU_poly.h index 4596a13da5..8eb8cc2287 100644 --- a/src/FLD/pair_lubricateU_poly.h +++ b/src/FLD/pair_lubricateU_poly.h @@ -43,3 +43,29 @@ class PairLubricateUPoly : public PairLubricateU { #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: Pair lubricateU/poly requires newton pair off + +UNDOCUMENTED + +E: Pair lubricateU/poly requires ghost atoms store velocity + +UNDOCUMENTED + +E: Pair lubricate/poly requires atom style sphere + +UNDOCUMENTED + +E: Pair lubricate/poly requires extended particles + +UNDOCUMENTED + +*/ diff --git a/src/FLD/pair_lubricate_poly.h b/src/FLD/pair_lubricate_poly.h index e13edd3313..f4be3abee5 100644 --- a/src/FLD/pair_lubricate_poly.h +++ b/src/FLD/pair_lubricate_poly.h @@ -36,3 +36,27 @@ class PairLubricatePoly : public PairLubricate { #endif #endif + +/* ERROR/WARNING messages: + +E: Pair lubricate/poly requires newton pair off + +UNDOCUMENTED + +E: Pair lubricate/poly requires ghost atoms store velocity + +UNDOCUMENTED + +E: Pair lubricate/poly requires atom style sphere + +UNDOCUMENTED + +E: Pair lubricate/poly requires extended particles + +UNDOCUMENTED + +E: Using pair lubricate/poly with inconsistent fix deform remap option + +UNDOCUMENTED + +*/ diff --git a/src/GPU/Install.sh b/src/GPU/Install.sh index 8547264950..e84cc2b6f5 100644 --- a/src/GPU/Install.sh +++ b/src/GPU/Install.sh @@ -105,8 +105,6 @@ elif (test $1 = 0) then rm -f ../pair_lj_class2_coul_long_gpu.cpp rm -f ../pair_lj_charmm_coul_long_gpu.cpp rm -f ../pair_coul_long_gpu.cpp - rm -f ../pair_lj_sdk_gpu.cpp - rm -f ../pair_lj_sdk_coul_long_gpu.cpp rm -f ../fix_gpu.cpp @@ -123,8 +121,6 @@ elif (test $1 = 0) then rm -f ../pair_lj_class2_coul_long_gpu.h rm -f ../pair_lj_charmm_coul_long_gpu.h rm -f ../pair_coul_long_gpu.h - rm -f ../pair_lj_sdk_gpu.h - rm -f ../pair_lj_sdk_coul_long_gpu.h rm -f ../fix_gpu.h rm -f ../gpu_extra.h diff --git a/src/GPU/fix_gpu.h b/src/GPU/fix_gpu.h index fb38f7c7c5..b21310cb5b 100644 --- a/src/GPU/fix_gpu.h +++ b/src/GPU/fix_gpu.h @@ -45,3 +45,43 @@ class FixGPU : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Cannot use fix GPU with USER-CUDA mode enabled + +UNDOCUMENTED + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Cannot use force/neigh with triclinic box + +This is a current limitation of the GPU implementation +in LAMMPS. + +E: Cannot use force/hybrid_neigh with triclinic box + +UNDOCUMENTED + +E: No OpenMP support compiled in + +UNDOCUMENTED + +E: Cannot use pair hybrid with GPU neighbor builds + +See documentation for fix gpu. + +E: Fix GPU split must be positive for hybrid pair styles + +UNDOCUMENTED + +E: Cannot use neigh_modify exclude with GPU neighbor builds + +This is a current limitation of the GPU implementation +in LAMMPS. + +*/ diff --git a/src/GPU/pair_coul_long_gpu.h b/src/GPU/pair_coul_long_gpu.h index d381c83a04..b15f732ec7 100644 --- a/src/GPU/pair_coul_long_gpu.h +++ b/src/GPU/pair_coul_long_gpu.h @@ -45,3 +45,23 @@ class PairCoulLongGPU : public PairCoulLong { #endif #endif +/* ERROR/WARNING messages: + +E: Out of memory on GPGPU + +UNDOCUMENTED + +E: Pair style coul/long/gpu requires atom attribute q + +UNDOCUMENTED + +E: Cannot use newton pair with coul/long/gpu pair style + +UNDOCUMENTED + +E: Pair style is incompatible with KSpace style + +If a pair style with a long-range Coulombic component is selected, +then a kspace style must also be used. + +*/ diff --git a/src/GPU/pair_gayberne_gpu.h b/src/GPU/pair_gayberne_gpu.h index 656ca5eed0..5e182f5127 100644 --- a/src/GPU/pair_gayberne_gpu.h +++ b/src/GPU/pair_gayberne_gpu.h @@ -46,3 +46,27 @@ class PairGayBerneGPU : public PairGayBerne { } #endif #endif + +/* ERROR/WARNING messages: + +E: Pair gayberne requires atom style ellipsoid + +UNDOCUMENTED + +E: Out of memory on GPGPU + +UNDOCUMENTED + +E: Cannot use newton pair with gayberne/gpu pair style + +UNDOCUMENTED + +E: Pair gayberne/gpu requires atom style ellipsoid + +UNDOCUMENTED + +E: Pair gayberne/gpu requires atoms with same type have same shape + +UNDOCUMENTED + +*/ diff --git a/src/GPU/pair_lj96_cut_gpu.h b/src/GPU/pair_lj96_cut_gpu.h index e7916fbe46..992b2b8e2b 100644 --- a/src/GPU/pair_lj96_cut_gpu.h +++ b/src/GPU/pair_lj96_cut_gpu.h @@ -45,3 +45,14 @@ class PairLJ96CutGPU : public PairLJ96Cut { #endif #endif +/* ERROR/WARNING messages: + +E: Out of memory on GPGPU + +UNDOCUMENTED + +E: Cannot use newton pair with lj96/cut/gpu pair style + +UNDOCUMENTED + +*/ diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.h b/src/GPU/pair_lj_charmm_coul_long_gpu.h index f51f9d4fce..96c2e2f1ac 100644 --- a/src/GPU/pair_lj_charmm_coul_long_gpu.h +++ b/src/GPU/pair_lj_charmm_coul_long_gpu.h @@ -45,3 +45,23 @@ class PairLJCharmmCoulLongGPU : public PairLJCharmmCoulLong { #endif #endif +/* ERROR/WARNING messages: + +E: Out of memory on GPGPU + +UNDOCUMENTED + +E: Pair style lj/charmm/coul/long/gpu requires atom attribute q + +UNDOCUMENTED + +E: Cannot use newton pair with lj/charmm/coul/long/gpu pair style + +UNDOCUMENTED + +E: Pair style is incompatible with KSpace style + +If a pair style with a long-range Coulombic component is selected, +then a kspace style must also be used. + +*/ diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.h b/src/GPU/pair_lj_class2_coul_long_gpu.h index ea0ab27c57..7c5136d358 100644 --- a/src/GPU/pair_lj_class2_coul_long_gpu.h +++ b/src/GPU/pair_lj_class2_coul_long_gpu.h @@ -45,3 +45,23 @@ class PairLJClass2CoulLongGPU : public PairLJClass2CoulLong { #endif #endif +/* ERROR/WARNING messages: + +E: Out of memory on GPGPU + +UNDOCUMENTED + +E: Pair style lj/class2/coul/long/gpu requires atom attribute q + +UNDOCUMENTED + +E: Cannot use newton pair with lj/class2/coul/long/gpu pair style + +UNDOCUMENTED + +E: Pair style is incompatible with KSpace style + +If a pair style with a long-range Coulombic component is selected, +then a kspace style must also be used. + +*/ diff --git a/src/GPU/pair_lj_class2_gpu.h b/src/GPU/pair_lj_class2_gpu.h index ea03bd74af..a7e286a147 100644 --- a/src/GPU/pair_lj_class2_gpu.h +++ b/src/GPU/pair_lj_class2_gpu.h @@ -45,3 +45,14 @@ class PairLJClass2GPU : public PairLJClass2 { #endif #endif +/* ERROR/WARNING messages: + +E: Out of memory on GPGPU + +UNDOCUMENTED + +E: Cannot use newton pair with lj/class2/gpu pair style + +UNDOCUMENTED + +*/ diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.h b/src/GPU/pair_lj_cut_coul_cut_gpu.h index 12108e8e9b..6deb28eaf1 100644 --- a/src/GPU/pair_lj_cut_coul_cut_gpu.h +++ b/src/GPU/pair_lj_cut_coul_cut_gpu.h @@ -45,3 +45,18 @@ class PairLJCutCoulCutGPU : public PairLJCutCoulCut { #endif #endif +/* ERROR/WARNING messages: + +E: Out of memory on GPGPU + +UNDOCUMENTED + +E: Pair style lj/cut/coul/cut/gpu requires atom attribute q + +UNDOCUMENTED + +E: Cannot use newton pair with lj/cut/coul/cut/gpu pair style + +UNDOCUMENTED + +*/ diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.h b/src/GPU/pair_lj_cut_coul_long_gpu.h index f30d8a2154..91a1784e82 100644 --- a/src/GPU/pair_lj_cut_coul_long_gpu.h +++ b/src/GPU/pair_lj_cut_coul_long_gpu.h @@ -45,3 +45,23 @@ class PairLJCutCoulLongGPU : public PairLJCutCoulLong { #endif #endif +/* ERROR/WARNING messages: + +E: Out of memory on GPGPU + +UNDOCUMENTED + +E: Pair style lj/cut/coul/long/gpu requires atom attribute q + +UNDOCUMENTED + +E: Cannot use newton pair with lj/cut/coul/long/gpu pair style + +UNDOCUMENTED + +E: Pair style is incompatible with KSpace style + +If a pair style with a long-range Coulombic component is selected, +then a kspace style must also be used. + +*/ diff --git a/src/GPU/pair_lj_cut_gpu.h b/src/GPU/pair_lj_cut_gpu.h index 20b1bf3aee..93032a9720 100644 --- a/src/GPU/pair_lj_cut_gpu.h +++ b/src/GPU/pair_lj_cut_gpu.h @@ -45,3 +45,14 @@ class PairLJCutGPU : public PairLJCut { #endif #endif +/* ERROR/WARNING messages: + +E: Out of memory on GPGPU + +UNDOCUMENTED + +E: Cannot use newton pair with lj/cut/gpu pair style + +UNDOCUMENTED + +*/ diff --git a/src/GPU/pair_lj_expand_gpu.h b/src/GPU/pair_lj_expand_gpu.h index f02d10a4c4..57e8135f4d 100644 --- a/src/GPU/pair_lj_expand_gpu.h +++ b/src/GPU/pair_lj_expand_gpu.h @@ -45,3 +45,14 @@ class PairLJExpandGPU : public PairLJExpand { #endif #endif +/* ERROR/WARNING messages: + +E: Out of memory on GPGPU + +UNDOCUMENTED + +E: Cannot use newton pair with lj/expand/gpu pair style + +UNDOCUMENTED + +*/ diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp deleted file mode 100644 index 4ce92e543b..0000000000 --- a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp +++ /dev/null @@ -1,350 +0,0 @@ -/* ---------------------------------------------------------------------- - 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. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - Contributing author: Mike Brown (SNL) -------------------------------------------------------------------------- */ - -#include "lmptype.h" -#include "math.h" -#include "stdio.h" -#include "stdlib.h" -#include "pair_lj_sdk_coul_long_gpu.h" -#include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" -#include "domain.h" -#include "string.h" -#include "kspace.h" -#include "gpu_extra.h" - -#define EWALD_F 1.12837917 -#define EWALD_P 0.3275911 -#define A1 0.254829592 -#define A2 -0.284496736 -#define A3 1.421413741 -#define A4 -1.453152027 -#define A5 1.061405429 - -// External functions from cuda library for atom decomposition - -int cmml_gpu_init(const int ntypes, double **cutsq, int **lj_type, - double **host_lj1, double **host_lj2, double **host_lj3, - double **host_lj4, double **offset, double *special_lj, - const int nlocal, const int nall, const int max_nbors, - const int maxspecial, const double cell_size, int &gpu_mode, - FILE *screen, double **host_cut_ljsq, double host_cut_coulsq, - double *host_special_coul, const double qqrd2e, - const double g_ewald); -void cmml_gpu_clear(); -int ** cmml_gpu_compute_n(const int ago, const int inum, const int nall, - double **host_x, int *host_type, double *sublo, - double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - int **ilist, int **jnum, const double cpu_time, - bool &success, double *host_q, double *boxlo, - double *prd); -void cmml_gpu_compute(const int ago, const int inum, const int nall, - double **host_x, int *host_type, int *ilist, int *numj, - int **firstneigh, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - const double cpu_time, bool &success, double *host_q, - const int nlocal, double *boxlo, double *prd); -double cmml_gpu_bytes(); - -#include "lj_sdk_common.h" - -using namespace LAMMPS_NS; -using namespace LJSDKParms; - -/* ---------------------------------------------------------------------- */ - -PairLJSDKCoulLongGPU::PairLJSDKCoulLongGPU(LAMMPS *lmp) : - PairLJSDKCoulLong(lmp), gpu_mode(GPU_FORCE) -{ - respa_enable = 0; - cpu_time = 0.0; -} - -/* ---------------------------------------------------------------------- - free all arrays -------------------------------------------------------------------------- */ - -PairLJSDKCoulLongGPU::~PairLJSDKCoulLongGPU() -{ - cmml_gpu_clear(); -} - -/* ---------------------------------------------------------------------- */ - -void PairLJSDKCoulLongGPU::compute(int eflag, int vflag) -{ - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; - - int nall = atom->nlocal + atom->nghost; - int inum, host_start; - - bool success = true; - int *ilist, *numneigh, **firstneigh; - if (gpu_mode != GPU_FORCE) { - inum = atom->nlocal; - firstneigh = cmml_gpu_compute_n(neighbor->ago, inum, nall, atom->x, - atom->type, domain->sublo, domain->subhi, - atom->tag, atom->nspecial, atom->special, - eflag, vflag, eflag_atom, vflag_atom, - host_start, &ilist, &numneigh, cpu_time, - success, atom->q, domain->boxlo, - domain->prd); - } else { - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - cmml_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, - ilist, numneigh, firstneigh, eflag, vflag, eflag_atom, - vflag_atom, host_start, cpu_time, success, atom->q, - atom->nlocal, domain->boxlo, domain->prd); - } - if (!success) - error->one(FLERR,"Out of memory on GPGPU"); - - if (host_start(host_start, inum, ilist, numneigh, firstneigh); - else cpu_compute<1,0>(host_start, inum, ilist, numneigh, firstneigh); - } else cpu_compute<0,0>(host_start, inum, ilist, numneigh, firstneigh); - cpu_time = MPI_Wtime() - cpu_time; - } -} - -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairLJSDKCoulLongGPU::init_style() -{ - if (!atom->q_flag) - error->all(FLERR,"Pair style lj/sdk/coul/long/gpu requires atom attribute q"); - if (force->newton_pair) - error->all(FLERR,"Cannot use newton pair with lj/sdk/coul/long/gpu pair style"); - - // Repeat cutsq calculation because done after call to init_style - double maxcut = -1.0; - double cut; - for (int i = 1; i <= atom->ntypes; i++) { - for (int j = i; j <= atom->ntypes; j++) { - if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) { - cut = init_one(i,j); - cut *= cut; - if (cut > maxcut) - maxcut = cut; - cutsq[i][j] = cutsq[j][i] = cut; - } else - cutsq[i][j] = cutsq[j][i] = 0.0; - } - } - double cell_size = sqrt(maxcut) + neighbor->skin; - - cut_coulsq = cut_coul * cut_coul; - - // insure use of KSpace long-range solver, set g_ewald - - if (force->kspace == NULL) - error->all(FLERR,"Pair style is incompatible with KSpace style"); - g_ewald = force->kspace->g_ewald; - - // setup force tables - - if (ncoultablebits) init_tables(); - - int maxspecial=0; - if (atom->molecular) - maxspecial=atom->maxspecial; - int success = cmml_gpu_init(atom->ntypes+1, cutsq, lj_type, lj1, lj2, lj3, - lj4, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, - cell_size, gpu_mode, screen, cut_ljsq, - cut_coulsq, force->special_coul, - force->qqrd2e, g_ewald); - GPU_EXTRA::check_flag(success,error,world); - - if (gpu_mode == GPU_FORCE) { - int irequest = neighbor->request(this); - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - } -} - -/* ---------------------------------------------------------------------- */ - -double PairLJSDKCoulLongGPU::memory_usage() -{ - double bytes = Pair::memory_usage(); - return bytes + cmml_gpu_bytes(); -} - -/* ---------------------------------------------------------------------- */ -template -void PairLJSDKCoulLongGPU::cpu_compute(int start, int inum, int *ilist, - int *numneigh, int **firstneigh) -{ - int i,j,ii,jj; - double qtmp,xtmp,ytmp,ztmp; - double r,rsq,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; - - const double * const * const x = atom->x; - double * const * const f = atom->f; - const double * const q = atom->q; - const int * const type = atom->type; - const int nlocal = atom->nlocal; - const double * const special_coul = force->special_coul; - const double * const special_lj = force->special_lj; - const double qqrd2e = force->qqrd2e; - double fxtmp,fytmp,fztmp; - - // loop over neighbors of my atoms - - for (ii = start; ii < inum; ii++) { - i = ilist[ii]; - qtmp = q[i]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - fxtmp=fytmp=fztmp=0.0; - - const int itype = type[i]; - const int * const jlist = firstneigh[i]; - const int jnum = numneigh[i]; - - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - factor_lj = special_lj[sbmask(j)]; - factor_coul = special_coul[sbmask(j)]; - j &= NEIGHMASK; - - const double delx = xtmp - x[j][0]; - const double dely = ytmp - x[j][1]; - const double delz = ztmp - x[j][2]; - const double rsq = delx*delx + dely*dely + delz*delz; - const int jtype = type[j]; - - double evdwl = 0.0; - double ecoul = 0.0; - double fpair = 0.0; - - if (rsq < cutsq[itype][jtype]) { - r2inv = 1.0/rsq; - const int ljt = lj_type[itype][jtype]; - - if (rsq < cut_coulsq) { - if (!ncoultablebits || rsq <= tabinnersq) { - const double r = sqrt(rsq); - const double grij = g_ewald * r; - const double expm2 = exp(-grij*grij); - const double t = 1.0 / (1.0 + EWALD_P*grij); - const double erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; - const double prefactor = qqrd2e * qtmp*q[j]/r; - forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); - if (EFLAG) ecoul = prefactor*erfc; - if (factor_coul < 1.0) { - forcecoul -= (1.0-factor_coul)*prefactor; - if (EFLAG) ecoul -= (1.0-factor_coul)*prefactor; - } - } else { - union_int_float_t rsq_lookup; - rsq_lookup.f = rsq; - int itable = rsq_lookup.i & ncoulmask; - itable >>= ncoulshiftbits; - const double fraction = (rsq_lookup.f - rtable[itable]) * - drtable[itable]; - const double table = ftable[itable] + fraction*dftable[itable]; - forcecoul = qtmp*q[j] * table; - if (EFLAG) { - const double table2 = etable[itable] + fraction*detable[itable]; - ecoul = qtmp*q[j] * table2; - } - if (factor_coul < 1.0) { - const double table2 = ctable[itable] + fraction*dctable[itable]; - const double prefactor = qtmp*q[j] * table2; - forcecoul -= (1.0-factor_coul)*prefactor; - if (EFLAG) ecoul -= (1.0-factor_coul)*prefactor; - } - } - } else { - forcecoul = 0.0; - ecoul = 0.0; - } - - - if (rsq < cut_ljsq[itype][jtype]) { - - if (ljt == LJ12_4) { - const double r4inv=r2inv*r2inv; - forcelj = r4inv*(lj1[itype][jtype]*r4inv*r4inv - - lj2[itype][jtype]); - - if (EFLAG) - evdwl = r4inv*(lj3[itype][jtype]*r4inv*r4inv - - lj4[itype][jtype]) - offset[itype][jtype]; - - } else if (ljt == LJ9_6) { - const double r3inv = r2inv*sqrt(r2inv); - const double r6inv = r3inv*r3inv; - forcelj = r6inv*(lj1[itype][jtype]*r3inv - - lj2[itype][jtype]); - if (EFLAG) - evdwl = r6inv*(lj3[itype][jtype]*r3inv - - lj4[itype][jtype]) - offset[itype][jtype]; - - } else if (ljt == LJ12_6) { - const double r6inv = r2inv*r2inv*r2inv; - forcelj = r6inv*(lj1[itype][jtype]*r6inv - - lj2[itype][jtype]); - if (EFLAG) - evdwl = r6inv*(lj3[itype][jtype]*r6inv - - lj4[itype][jtype]) - offset[itype][jtype]; - } - - if (EFLAG) evdwl *= factor_lj; - - } else { - forcelj=0.0; - evdwl = 0.0; - } - - fpair = (forcecoul + factor_lj*forcelj) * r2inv; - - fxtmp += delx*fpair; - fytmp += dely*fpair; - fztmp += delz*fpair; - - if (EVFLAG) ev_tally_full(i,evdwl,ecoul,fpair,delx,dely,delz); - } - } - f[i][0] += fxtmp; - f[i][1] += fytmp; - f[i][2] += fztmp; - } -} diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.h b/src/GPU/pair_lj_sdk_coul_long_gpu.h deleted file mode 100644 index cb6cb4fe30..0000000000 --- a/src/GPU/pair_lj_sdk_coul_long_gpu.h +++ /dev/null @@ -1,49 +0,0 @@ -/* ---------------------------------------------------------------------- - 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. -------------------------------------------------------------------------- */ - -#ifdef PAIR_CLASS - -PairStyle(lj/sdk/coul/long/gpu,PairLJSDKCoulLongGPU) -PairStyle(cg/cmm/coul/long/gpu,PairLJSDKCoulLongGPU) - -#else - -#ifndef LMP_PAIR_LJ_SDK_COUL_LONG_GPU_H -#define LMP_PAIR_LJ_SDK_COUL_LONG_GPU_H - -#include "pair_lj_sdk_coul_long.h" - -namespace LAMMPS_NS { - -class PairLJSDKCoulLongGPU : public PairLJSDKCoulLong { - public: - PairLJSDKCoulLongGPU(LAMMPS *lmp); - ~PairLJSDKCoulLongGPU(); - template - void cpu_compute(int, int, int *, int *, int **); - void compute(int, int); - void init_style(); - double memory_usage(); - - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; - - private: - int gpu_mode; - double cpu_time; - int *gpulist; -}; - -} -#endif -#endif - diff --git a/src/GPU/pair_lj_sdk_gpu.cpp b/src/GPU/pair_lj_sdk_gpu.cpp deleted file mode 100644 index bb5e7d3e0d..0000000000 --- a/src/GPU/pair_lj_sdk_gpu.cpp +++ /dev/null @@ -1,260 +0,0 @@ -/* ---------------------------------------------------------------------- - 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. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - Contributing author: Mike Brown (SNL) -------------------------------------------------------------------------- */ - -#include "lmptype.h" -#include "math.h" -#include "stdio.h" -#include "stdlib.h" -#include "pair_lj_sdk_gpu.h" -#include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" -#include "domain.h" -#include "string.h" -#include "gpu_extra.h" - -// External functions from cuda library for atom decomposition - -int cmm_gpu_init(const int ntypes, double **cutsq, int **cg_types, - double **host_lj1, double **host_lj2, double **host_lj3, - double **host_lj4, double **offset, double *special_lj, - const int nlocal, const int nall, const int max_nbors, - const int maxspecial, const double cell_size, int &gpu_mode, - FILE *screen); -void cmm_gpu_clear(); -int ** cmm_gpu_compute_n(const int ago, const int inum, const int nall, - double **host_x, int *host_type, double *sublo, - double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - int **ilist, int **jnum, - const double cpu_time, bool &success); -void cmm_gpu_compute(const int ago, const int inum, const int nall, - double **host_x, int *host_type, int *ilist, int *numj, - int **firstneigh, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - const double cpu_time, bool &success); -double cmm_gpu_bytes(); - -#include "lj_sdk_common.h" - -using namespace LAMMPS_NS; -using namespace LJSDKParms; - -/* ---------------------------------------------------------------------- */ - -PairLJSDKGPU::PairLJSDKGPU(LAMMPS *lmp) : PairLJSDK(lmp), gpu_mode(GPU_FORCE) -{ - respa_enable = 0; - cpu_time = 0.0; -} - -/* ---------------------------------------------------------------------- - free all arrays -------------------------------------------------------------------------- */ - -PairLJSDKGPU::~PairLJSDKGPU() -{ - cmm_gpu_clear(); -} - -/* ---------------------------------------------------------------------- */ - -void PairLJSDKGPU::compute(int eflag, int vflag) -{ - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; - - int nall = atom->nlocal + atom->nghost; - int inum, host_start; - - bool success = true; - int *ilist, *numneigh, **firstneigh; - if (gpu_mode != GPU_FORCE) { - inum = atom->nlocal; - firstneigh = cmm_gpu_compute_n(neighbor->ago, inum, nall, atom->x, - atom->type, domain->sublo, domain->subhi, - atom->tag, atom->nspecial, atom->special, - eflag, vflag, eflag_atom, vflag_atom, - host_start, &ilist, &numneigh, cpu_time, - success); - } else { - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - cmm_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, - ilist, numneigh, firstneigh, eflag, vflag, eflag_atom, - vflag_atom, host_start, cpu_time, success); - } - if (!success) - error->one(FLERR,"Out of memory on GPGPU"); - - if (host_start(host_start, inum, ilist, numneigh, firstneigh); - else cpu_compute<1,0>(host_start, inum, ilist, numneigh, firstneigh); - } else cpu_compute<0,0>(host_start, inum, ilist, numneigh, firstneigh); - cpu_time = MPI_Wtime() - cpu_time; - } -} - -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairLJSDKGPU::init_style() -{ - if (force->newton_pair) - error->all(FLERR,"Cannot use newton pair with lj/sdk/gpu pair style"); - - // Repeat cutsq calculation because done after call to init_style - double maxcut = -1.0; - double cut; - for (int i = 1; i <= atom->ntypes; i++) { - for (int j = i; j <= atom->ntypes; j++) { - if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) { - cut = init_one(i,j); - cut *= cut; - if (cut > maxcut) - maxcut = cut; - cutsq[i][j] = cutsq[j][i] = cut; - } else - cutsq[i][j] = cutsq[j][i] = 0.0; - } - } - double cell_size = sqrt(maxcut) + neighbor->skin; - - int maxspecial=0; - if (atom->molecular) - maxspecial=atom->maxspecial; - int success = cmm_gpu_init(atom->ntypes+1,cutsq,lj_type,lj1,lj2,lj3,lj4, - offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, - cell_size, gpu_mode, screen); - GPU_EXTRA::check_flag(success,error,world); - - if (gpu_mode == GPU_FORCE) { - int irequest = neighbor->request(this); - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - } -} - -/* ---------------------------------------------------------------------- */ - -double PairLJSDKGPU::memory_usage() -{ - double bytes = Pair::memory_usage(); - return bytes + cmm_gpu_bytes(); -} - -/* ---------------------------------------------------------------------- */ -template -void PairLJSDKGPU::cpu_compute(int start, int inum, int *ilist, - int *numneigh, int **firstneigh) -{ - int i,j,ii,jj,jtype; - double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; - double rsq,r2inv,forcelj,factor_lj; - - const double * const * const x = atom->x; - double * const * const f = atom->f; - const int * const type = atom->type; - const int nlocal = atom->nlocal; - const double * const special_lj = force->special_lj; - double fxtmp,fytmp,fztmp; - - // loop over neighbors of my atoms - - for (ii = start; ii < inum; ii++) { - i = ilist[ii]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - fxtmp=fytmp=fztmp=0.0; - - const int itype = type[i]; - const int * const jlist = firstneigh[i]; - const int jnum = numneigh[i]; - - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - factor_lj = special_lj[sbmask(j)]; - j &= NEIGHMASK; - - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - jtype = type[j]; - - if (rsq < cutsq[itype][jtype]) { - r2inv = 1.0/rsq; - const int ljt = lj_type[itype][jtype]; - - if (ljt == LJ12_4) { - const double r4inv=r2inv*r2inv; - forcelj = r4inv*(lj1[itype][jtype]*r4inv*r4inv - - lj2[itype][jtype]); - - if (EFLAG) - evdwl = r4inv*(lj3[itype][jtype]*r4inv*r4inv - - lj4[itype][jtype]) - offset[itype][jtype]; - - } else if (ljt == LJ9_6) { - const double r3inv = r2inv*sqrt(r2inv); - const double r6inv = r3inv*r3inv; - forcelj = r6inv*(lj1[itype][jtype]*r3inv - - lj2[itype][jtype]); - if (EFLAG) - evdwl = r6inv*(lj3[itype][jtype]*r3inv - - lj4[itype][jtype]) - offset[itype][jtype]; - - } else if (ljt == LJ12_6) { - const double r6inv = r2inv*r2inv*r2inv; - forcelj = r6inv*(lj1[itype][jtype]*r6inv - - lj2[itype][jtype]); - if (EFLAG) - evdwl = r6inv*(lj3[itype][jtype]*r6inv - - lj4[itype][jtype]) - offset[itype][jtype]; - } else continue; - - fpair = factor_lj*forcelj*r2inv; - - fxtmp += delx*fpair; - fytmp += dely*fpair; - fztmp += delz*fpair; - - if (EVFLAG) ev_tally_full(i,evdwl,0.0,fpair,delx,dely,delz); - } - } - f[i][0] += fxtmp; - f[i][1] += fytmp; - f[i][2] += fztmp; - } -} diff --git a/src/GPU/pair_morse_gpu.h b/src/GPU/pair_morse_gpu.h index 7023828192..7567d18ce2 100644 --- a/src/GPU/pair_morse_gpu.h +++ b/src/GPU/pair_morse_gpu.h @@ -45,3 +45,14 @@ class PairMorseGPU : public PairMorse { #endif #endif +/* ERROR/WARNING messages: + +E: Out of memory on GPGPU + +UNDOCUMENTED + +E: Cannot use newton pair with morse/gpu pair style + +UNDOCUMENTED + +*/ diff --git a/src/GPU/pair_resquared_gpu.h b/src/GPU/pair_resquared_gpu.h index 54d5513a02..1e188cae6c 100644 --- a/src/GPU/pair_resquared_gpu.h +++ b/src/GPU/pair_resquared_gpu.h @@ -46,3 +46,27 @@ class PairRESquaredGPU : public PairRESquared { } #endif #endif + +/* ERROR/WARNING messages: + +E: Pair gayberne requires atom style ellipsoid + +UNDOCUMENTED + +E: Out of memory on GPGPU + +UNDOCUMENTED + +E: Cannot use newton pair with resquared/gpu pair style + +UNDOCUMENTED + +E: Pair resquared/gpu requires atom style ellipsoid + +UNDOCUMENTED + +E: Pair resquared/gpu requires atoms with same type have same shape + +UNDOCUMENTED + +*/ diff --git a/src/GPU/pppm_gpu.h b/src/GPU/pppm_gpu.h index 4b971e9f39..75dac24dc1 100644 --- a/src/GPU/pppm_gpu.h +++ b/src/GPU/pppm_gpu.h @@ -53,3 +53,37 @@ class PPPMGPU : public PPPM { #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: Cannot use order greater than 8 with pppm/gpu. + +UNDOCUMENTED + +E: Out of memory on GPGPU + +UNDOCUMENTED + +E: Out of range atoms - cannot compute PPPM + +One or more atoms are attempting to map their charge to a PPPM grid +point that is not owned by a processor. This is likely for one of two +reasons, both of them bad. First, it may mean that an atom near the +boundary of a processor's sub-domain has moved more than 1/2 the +"neighbor skin distance"_neighbor.html without neighbor lists being +rebuilt and atoms being migrated to new processors. This also means +you may be missing pairwise interactions that need to be computed. +The solution is to change the re-neighboring criteria via the +"neigh_modify"_neigh_modify command. The safest settings are "delay 0 +every 1 check yes". Second, it may mean that an atom has moved far +outside a processor's sub-domain or even the entire simulation box. +This indicates bad physics, e.g. due to highly overlapping atoms, too +large a timestep, etc. + +*/ diff --git a/src/GRANULAR/fix_freeze.h b/src/GRANULAR/fix_freeze.h index 0ed1b72b1b..6783253211 100644 --- a/src/GRANULAR/fix_freeze.h +++ b/src/GRANULAR/fix_freeze.h @@ -43,3 +43,22 @@ class FixFreeze : public Fix { #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: Fix freeze requires atom attribute torque + +The atom style defined does not have this attribute. + +E: More than one fix freeze + +Only one of these fixes can be defined, since the granular pair +potentials access it. + +*/ diff --git a/src/GRANULAR/fix_pour.h b/src/GRANULAR/fix_pour.h index 1880597139..58575c6aed 100644 --- a/src/GRANULAR/fix_pour.h +++ b/src/GRANULAR/fix_pour.h @@ -69,3 +69,83 @@ class FixPour : public Fix { #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: Fix pour requires atom attributes radius, rmass + +The atom style defined does not have these attributes. + +E: Fix pour region ID does not exist + +Self-explanatory. + +E: Must specify a region in fix pour + +The region keyword must be specified with this fix. + +E: Fix pour region does not support a bounding box + +Not all regions represent bounded volumes. You cannot use +such a region with the fix pour command. + +E: Fix pour region cannot be dynamic + +Only static regions can be used with fix pour. + +E: Insertion region extends outside simulation box + +Region specified with fix pour command extends outside the global +simulation box. + +E: Must use a z-axis cylinder with fix pour + +The axis of the cylinder region used with the fix pour command must +be oriented along the z dimension. + +E: Must use a block or cylinder region with fix pour + +Self-explanatory. + +E: Must use a block region with fix pour for 2d simulations + +Self-explanatory. + +E: No fix gravity defined for fix pour + +Cannot add poured particles without gravity to move them. + +E: Cannot use fix pour with triclinic box + +This feature is not yet supported. + +E: Gravity must point in -z to use with fix pour in 3d + +Gravity must be pointing "down" in a 3d box, i.e. theta = 180.0. + +E: Gravity must point in -y to use with fix pour in 2d + +Gravity must be pointing "down" in a 2d box. + +E: Gravity changed since fix pour was created + +Gravity must be static and not dynamic for use with fix pour. + +W: Less insertions than requested + +Less atom insertions occurred on this timestep due to the fix pour +command than were scheduled. This is probably because there were too +many overlaps detected. + +E: Cannot change timestep with fix pour + +This fix pre-computes some values based on the timestep, so it cannot +be changed during a simulation run. + +*/ diff --git a/src/GRANULAR/fix_wall_gran.h b/src/GRANULAR/fix_wall_gran.h index 343511c860..51732c837a 100644 --- a/src/GRANULAR/fix_wall_gran.h +++ b/src/GRANULAR/fix_wall_gran.h @@ -74,3 +74,38 @@ class FixWallGran : public Fix { #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: Fix wall/gran requires atom style sphere + +UNDOCUMENTED + +E: Cannot use wall in periodic dimension + +Self-explanatory. + +E: Cannot wiggle and shear fix wall/gran + +Cannot specify both options at the same time. + +E: Invalid wiggle direction for fix wall/gran + +Self-explanatory. + +E: Invalid shear direction for fix wall/gran + +Self-explanatory. + +E: Fix wall/gran is incompatible with Pair style + +Must use a granular pair style to define the parameters needed for +this fix. + +*/ diff --git a/src/GRANULAR/pair_gran_hertz_history.h b/src/GRANULAR/pair_gran_hertz_history.h index 1b86354fb1..0cb762c4f9 100644 --- a/src/GRANULAR/pair_gran_hertz_history.h +++ b/src/GRANULAR/pair_gran_hertz_history.h @@ -36,3 +36,13 @@ class PairGranHertzHistory : public PairGranHookeHistory { #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. + +*/ diff --git a/src/GRANULAR/pair_gran_hooke_history.h b/src/GRANULAR/pair_gran_hooke_history.h index 2e88fc2d46..fea3713653 100644 --- a/src/GRANULAR/pair_gran_hooke_history.h +++ b/src/GRANULAR/pair_gran_hooke_history.h @@ -65,3 +65,30 @@ class PairGranHookeHistory : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair granular requires atom style sphere + +UNDOCUMENTED + +E: Pair granular requires ghost atoms store velocity + +Use the communicate vel yes command to enable this. + +E: Pair granular with shear history requires newton pair off + +This is a current restriction of the implementation of pair +granular styles with history. + +*/ diff --git a/src/KSPACE/ewald.h b/src/KSPACE/ewald.h index e88b8989ac..243dc71666 100644 --- a/src/KSPACE/ewald.h +++ b/src/KSPACE/ewald.h @@ -58,3 +58,51 @@ class Ewald : public KSpace { #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: Cannot use Ewald with triclinic box + +This feature is not yet supported. + +E: Cannot use Ewald with 2d simulation + +The kspace style ewald cannot be used in 2d simulations. You can use +2d Ewald in a 3d simulation; see the kspace_modify command. + +E: Kspace style requires atom attribute q + +The atom style defined does not have these attributes. + +E: Cannot use nonperiodic boundaries with Ewald + +For kspace style ewald, all 3 dimensions must have periodic boundaries +unless you use the kspace_modify command to define a 2d slab with a +non-periodic z dimension. + +E: Incorrect boundaries with slab Ewald + +Must have periodic x,y dimensions and non-periodic z dimension to use +2d slab option with Ewald. + +E: KSpace style is incompatible with Pair style + +Setting a kspace style requires that a pair style with a long-range +Coulombic component be selected. + +E: Cannot use kspace solver on system with no charge + +No atoms in system have a non-zero charge. + +W: System is not charge neutral, net charge = %g + +The total charge on all atoms on the system is not 0.0, which +is not valid for Ewald or PPPM. + +*/ diff --git a/src/KSPACE/fft3d.h b/src/KSPACE/fft3d.h index 842c4c43f2..6bef240371 100644 --- a/src/KSPACE/fft3d.h +++ b/src/KSPACE/fft3d.h @@ -322,3 +322,6 @@ void fft_3d_destroy_plan(struct fft_plan_3d *); void factor(int, int *, int *); void bifactor(int, int *, int *); void fft_1d_only(FFT_DATA *, int, int, struct fft_plan_3d *); +/* ERROR/WARNING messages: + +*/ diff --git a/src/KSPACE/fft3d_wrap.h b/src/KSPACE/fft3d_wrap.h index a7a86bcf6e..6b73207be7 100644 --- a/src/KSPACE/fft3d_wrap.h +++ b/src/KSPACE/fft3d_wrap.h @@ -34,3 +34,11 @@ class FFT3d : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Could not create 3d FFT plan + +The FFT setup in pppm failed. + +*/ diff --git a/src/KSPACE/pair_born_coul_long.cpp b/src/KSPACE/pair_born_coul_long.cpp index 2e607cd74d..88112d5496 100644 --- a/src/KSPACE/pair_born_coul_long.cpp +++ b/src/KSPACE/pair_born_coul_long.cpp @@ -489,7 +489,7 @@ double PairBornCoulLong::single(int i, int j, int itype, int jtype, /* ---------------------------------------------------------------------- */ -void *PairBornCoulLong::extract(char *str, int &dim) +void *PairBornCoulLong::extract(const char *str, int &dim) { dim = 0; if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul; diff --git a/src/KSPACE/pair_born_coul_long.h b/src/KSPACE/pair_born_coul_long.h index 3a8c910dbd..5debacd85d 100644 --- a/src/KSPACE/pair_born_coul_long.h +++ b/src/KSPACE/pair_born_coul_long.h @@ -38,7 +38,7 @@ class PairBornCoulLong : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); double single(int, int, int, int, double, double, double, double &); - void *extract(char *, int &); + void *extract(const char *, int &); protected: double cut_lj_global; @@ -55,3 +55,31 @@ class PairBornCoulLong : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Pair style born/coul/long requires atom attribute q + +An atom style that defines this attribute must be used. + +E: Pair style is incompatible with KSpace style + +If a pair style with a long-range Coulombic component is selected, +then a kspace style must also be used. + +*/ diff --git a/src/KSPACE/pair_buck_coul_long.cpp b/src/KSPACE/pair_buck_coul_long.cpp index a68029f367..f3fa4d50d8 100644 --- a/src/KSPACE/pair_buck_coul_long.cpp +++ b/src/KSPACE/pair_buck_coul_long.cpp @@ -459,7 +459,7 @@ double PairBuckCoulLong::single(int i, int j, int itype, int jtype, /* ---------------------------------------------------------------------- */ -void *PairBuckCoulLong::extract(char *str, int &dim) +void *PairBuckCoulLong::extract(const char *str, int &dim) { dim = 0; if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul; diff --git a/src/KSPACE/pair_buck_coul_long.h b/src/KSPACE/pair_buck_coul_long.h index 44b82d99de..96de53c26b 100644 --- a/src/KSPACE/pair_buck_coul_long.h +++ b/src/KSPACE/pair_buck_coul_long.h @@ -38,7 +38,7 @@ class PairBuckCoulLong : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); double single(int, int, int, int, double, double, double, double &); - void *extract(char *, int &); + void *extract(const char *, int &); protected: double cut_lj_global; @@ -55,3 +55,31 @@ class PairBuckCoulLong : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Pair style buck/coul/long requires atom attribute q + +The atom style defined does not have these attributes. + +E: Pair style is incompatible with KSpace style + +If a pair style with a long-range Coulombic component is selected, +then a kspace style must also be used. + +*/ diff --git a/src/KSPACE/pair_coul_long.cpp b/src/KSPACE/pair_coul_long.cpp index 6a3f70b351..0ec33fb711 100644 --- a/src/KSPACE/pair_coul_long.cpp +++ b/src/KSPACE/pair_coul_long.cpp @@ -556,7 +556,7 @@ double PairCoulLong::single(int i, int j, int itype, int jtype, /* ---------------------------------------------------------------------- */ -void *PairCoulLong::extract(char *str, int &dim) +void *PairCoulLong::extract(const char *str, int &dim) { if (strcmp(str,"cut_coul") == 0) { dim = 0; diff --git a/src/KSPACE/pair_coul_long.h b/src/KSPACE/pair_coul_long.h index 59e2c7609d..d67aea8141 100644 --- a/src/KSPACE/pair_coul_long.h +++ b/src/KSPACE/pair_coul_long.h @@ -38,7 +38,7 @@ class PairCoulLong : public Pair { virtual void write_restart_settings(FILE *); virtual void read_restart_settings(FILE *); virtual double single(int, int, int, int, double, double, double, double &); - void *extract(char *, int &); + void *extract(const char *, int &); protected: double cut_coul,cut_coulsq; @@ -60,3 +60,31 @@ class PairCoulLong : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style lj/cut/coul/long requires atom attribute q + +The atom style defined does not have this attribute. + +E: Pair cutoff < Respa interior cutoff + +One or more pairwise cutoffs are too short to use with the specified +rRESPA cutoffs. + +E: Pair style is incompatible with KSpace style + +If a pair style with a long-range Coulombic component is selected, +then a kspace style must also be used. + +*/ diff --git a/src/KSPACE/pair_lj_charmm_coul_long.cpp b/src/KSPACE/pair_lj_charmm_coul_long.cpp index 1ff61a5ec0..bee8e33cab 100644 --- a/src/KSPACE/pair_lj_charmm_coul_long.cpp +++ b/src/KSPACE/pair_lj_charmm_coul_long.cpp @@ -1181,7 +1181,7 @@ double PairLJCharmmCoulLong::single(int i, int j, int itype, int jtype, /* ---------------------------------------------------------------------- */ -void *PairLJCharmmCoulLong::extract(char *str, int &dim) +void *PairLJCharmmCoulLong::extract(const char *str, int &dim) { dim = 2; if (strcmp(str,"lj14_1") == 0) return (void *) lj14_1; diff --git a/src/KSPACE/pair_lj_charmm_coul_long.h b/src/KSPACE/pair_lj_charmm_coul_long.h index 515d5d429a..47cf005d76 100644 --- a/src/KSPACE/pair_lj_charmm_coul_long.h +++ b/src/KSPACE/pair_lj_charmm_coul_long.h @@ -44,7 +44,7 @@ class PairLJCharmmCoulLong : public Pair { void compute_inner(); void compute_middle(); void compute_outer(int, int); - void *extract(char *, int &); + void *extract(const char *, int &); protected: int implicit; @@ -73,3 +73,40 @@ class PairLJCharmmCoulLong : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style lj/charmm/coul/long requires atom attribute q + +The atom style defined does not have these attributes. + +E: Pair inner cutoff >= Pair outer cutoff + +The specified cutoffs for the pair style are inconsistent. + +E: Pair cutoff < Respa interior cutoff + +One or more pairwise cutoffs are too short to use with the specified +rRESPA cutoffs. + +E: Pair inner cutoff < Respa interior cutoff + +One or more pairwise cutoffs are too short to use with the specified +rRESPA cutoffs. + +E: Pair style is incompatible with KSpace style + +If a pair style with a long-range Coulombic component is selected, +then a kspace style must also be used. + +*/ diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp index ff8fb1fd22..1b619974de 100644 --- a/src/KSPACE/pair_lj_cut_coul_long.cpp +++ b/src/KSPACE/pair_lj_cut_coul_long.cpp @@ -1122,7 +1122,7 @@ double PairLJCutCoulLong::single(int i, int j, int itype, int jtype, /* ---------------------------------------------------------------------- */ -void *PairLJCutCoulLong::extract(char *str, int &dim) +void *PairLJCutCoulLong::extract(const char *str, int &dim) { dim = 0; if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul; diff --git a/src/KSPACE/pair_lj_cut_coul_long.h b/src/KSPACE/pair_lj_cut_coul_long.h index 585f0ddb54..5ba9c1360f 100644 --- a/src/KSPACE/pair_lj_cut_coul_long.h +++ b/src/KSPACE/pair_lj_cut_coul_long.h @@ -43,7 +43,7 @@ class PairLJCutCoulLong : public Pair { void compute_inner(); void compute_middle(); void compute_outer(int, int); - void *extract(char *, int &); + void *extract(const char *, int &); protected: double cut_lj_global; @@ -68,3 +68,31 @@ class PairLJCutCoulLong : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style lj/cut/coul/long requires atom attribute q + +The atom style defined does not have this attribute. + +E: Pair style is incompatible with KSpace style + +If a pair style with a long-range Coulombic component is selected, +then a kspace style must also be used. + +E: Pair cutoff < Respa interior cutoff + +One or more pairwise cutoffs are too short to use with the specified +rRESPA cutoffs. + +*/ diff --git a/src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp b/src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp index ece15c6839..0ed7d439ac 100644 --- a/src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp +++ b/src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp @@ -503,7 +503,7 @@ void PairLJCutCoulLongTIP4P::find_M(int i, int &iH1, int &iH2, double *xM) /* ---------------------------------------------------------------------- */ -void *PairLJCutCoulLongTIP4P::extract(char *str, int &dim) +void *PairLJCutCoulLongTIP4P::extract(const char *str, int &dim) { dim = 0; if (strcmp(str,"qdist") == 0) return (void *) &qdist; diff --git a/src/KSPACE/pair_lj_cut_coul_long_tip4p.h b/src/KSPACE/pair_lj_cut_coul_long_tip4p.h index 2206e0c93b..20060ea0fd 100644 --- a/src/KSPACE/pair_lj_cut_coul_long_tip4p.h +++ b/src/KSPACE/pair_lj_cut_coul_long_tip4p.h @@ -32,7 +32,7 @@ class PairLJCutCoulLongTIP4P : public PairLJCutCoulLong { void init_style(); void write_restart_settings(FILE *fp); void read_restart_settings(FILE *fp); - void *extract(char *, int &); + void *extract(const char *, int &); protected: int typeH,typeO; // atom types of TIP4P water H and O atoms @@ -47,3 +47,52 @@ class PairLJCutCoulLongTIP4P : public PairLJCutCoulLong { #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: Pair style lj/cut/coul/long/tip4p requires atom IDs + +There are no atom IDs defined in the system and the TIP4P potential +requires them to find O,H atoms with a water molecule. + +E: Pair style lj/cut/coul/long/tip4p requires newton pair on + +This is because the computation of constraint forces within a water +molecule adds forces to atoms owned by other processors. + +E: Pair style lj/cut/coul/long/tip4p requires atom attribute q + +The atom style defined does not have these attributes. + +E: Pair style is incompatible with KSpace style + +If a pair style with a long-range Coulombic component is selected, +then a kspace style must also be used. + +E: Must use a bond style with TIP4P potential + +TIP4P potentials assume bond lengths in water are constrained +by a fix shake command. + +E: Must use an angle style with TIP4P potential + +TIP4P potentials assume angles in water are constrained by a fix shake +command. + +E: TIP4P hydrogen is missing + +The TIP4P pairwise computation failed to find the correct H atom +within a water molecule. + +E: TIP4P hydrogen has incorrect atom type + +The TIP4P pairwise computation found an H atom whose type does not +agree with the specified H type. + +*/ diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h index b3dbf1779c..5f0de670d4 100644 --- a/src/KSPACE/pppm.h +++ b/src/KSPACE/pppm.h @@ -113,3 +113,107 @@ class PPPM : public KSpace { #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: Cannot (yet) use PPPM with triclinic box + +This feature is not yet supported. + +E: Cannot use PPPM with 2d simulation + +The kspace style pppm cannot be used in 2d simulations. You can use +2d PPPM in a 3d simulation; see the kspace_modify command. + +E: Kspace style requires atom attribute q + +The atom style defined does not have these attributes. + +E: Cannot use nonperiodic boundaries with PPPM + +For kspace style pppm, all 3 dimensions must have periodic boundaries +unless you use the kspace_modify command to define a 2d slab with a +non-periodic z dimension. + +E: Incorrect boundaries with slab PPPM + +Must have periodic x,y dimensions and non-periodic z dimension to use +2d slab option with PPPM. + +E: PPPM order cannot be greater than %d + +Self-explanatory. + +E: KSpace style is incompatible with Pair style + +Setting a kspace style requires that a pair style with a long-range +Coulombic component be selected. + +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 use kspace solver on system with no charge + +No atoms in system have a non-zero charge. + +W: System is not charge neutral, net charge = %g + +The total charge on all atoms on the system is not 0.0, which +is not valid for Ewald or PPPM. + +W: Reducing PPPM order b/c stencil extends beyond neighbor processor + +LAMMPS is attempting this in order to allow the simulation +to run. It should not effect the PPPM accuracy. + +E: PPPM grid is too large + +The global PPPM grid is larger than OFFSET in one or more dimensions. +OFFSET is currently set to 4096. You likely need to decrease the +requested precision. + +E: PPPM order has been reduced to 0 + +LAMMPS has attempted to reduce the PPPM order to enable the simulation +to run, but can reduce the order no further. Try increasing the +accuracy of PPPM by reducing the tolerance size, thus inducing a +larger PPPM grid. + +E: Cannot compute PPPM G + +LAMMPS failed to compute a valid approximation for the PPPM g_ewald +factor that partitions the computation between real space and k-space. + +E: Out of range atoms - cannot compute PPPM + +One or more atoms are attempting to map their charge to a PPPM grid +point that is not owned by a processor. This is likely for one of two +reasons, both of them bad. First, it may mean that an atom near the +boundary of a processor's sub-domain has moved more than 1/2 the +"neighbor skin distance"_neighbor.html without neighbor lists being +rebuilt and atoms being migrated to new processors. This also means +you may be missing pairwise interactions that need to be computed. +The solution is to change the re-neighboring criteria via the +"neigh_modify"_neigh_modify command. The safest settings are "delay 0 +every 1 check yes". Second, it may mean that an atom has moved far +outside a processor's sub-domain or even the entire simulation box. +This indicates bad physics, e.g. due to highly overlapping atoms, too +large a timestep, etc. + +*/ diff --git a/src/KSPACE/pppm_cg.h b/src/KSPACE/pppm_cg.h index 298f4b938d..9e2fe88320 100644 --- a/src/KSPACE/pppm_cg.h +++ b/src/KSPACE/pppm_cg.h @@ -46,3 +46,29 @@ class PPPMCG : public PPPM { #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: Out of range atoms - cannot compute PPPM + +One or more atoms are attempting to map their charge to a PPPM grid +point that is not owned by a processor. This is likely for one of two +reasons, both of them bad. First, it may mean that an atom near the +boundary of a processor's sub-domain has moved more than 1/2 the +"neighbor skin distance"_neighbor.html without neighbor lists being +rebuilt and atoms being migrated to new processors. This also means +you may be missing pairwise interactions that need to be computed. +The solution is to change the re-neighboring criteria via the +"neigh_modify"_neigh_modify command. The safest settings are "delay 0 +every 1 check yes". Second, it may mean that an atom has moved far +outside a processor's sub-domain or even the entire simulation box. +This indicates bad physics, e.g. due to highly overlapping atoms, too +large a timestep, etc. + +*/ diff --git a/src/KSPACE/pppm_tip4p.h b/src/KSPACE/pppm_tip4p.h index 35dd747ad4..6afb0ae036 100644 --- a/src/KSPACE/pppm_tip4p.h +++ b/src/KSPACE/pppm_tip4p.h @@ -43,3 +43,37 @@ class PPPMTIP4P : public PPPM { #endif #endif + +/* ERROR/WARNING messages: + +E: Kspace style pppm/tip4p requires newton on + +UNDOCUMENTED + +E: Out of range atoms - cannot compute PPPM + +One or more atoms are attempting to map their charge to a PPPM grid +point that is not owned by a processor. This is likely for one of two +reasons, both of them bad. First, it may mean that an atom near the +boundary of a processor's sub-domain has moved more than 1/2 the +"neighbor skin distance"_neighbor.html without neighbor lists being +rebuilt and atoms being migrated to new processors. This also means +you may be missing pairwise interactions that need to be computed. +The solution is to change the re-neighboring criteria via the +"neigh_modify"_neigh_modify command. The safest settings are "delay 0 +every 1 check yes". Second, it may mean that an atom has moved far +outside a processor's sub-domain or even the entire simulation box. +This indicates bad physics, e.g. due to highly overlapping atoms, too +large a timestep, etc. + +E: TIP4P hydrogen is missing + +The TIP4P pairwise computation failed to find the correct H atom +within a water molecule. + +E: TIP4P hydrogen has incorrect atom type + +The TIP4P pairwise computation found an H atom whose type does not +agree with the specified H type. + +*/ diff --git a/src/KSPACE/remap_wrap.h b/src/KSPACE/remap_wrap.h index dd57e18d17..60ba810bd7 100644 --- a/src/KSPACE/remap_wrap.h +++ b/src/KSPACE/remap_wrap.h @@ -33,3 +33,11 @@ class Remap : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Could not create 3d remap plan + +The FFT setup in pppm failed. + +*/ diff --git a/src/MANYBODY/fix_qeq_comb.h b/src/MANYBODY/fix_qeq_comb.h index 48c7947f03..df48bb98a3 100644 --- a/src/MANYBODY/fix_qeq_comb.h +++ b/src/MANYBODY/fix_qeq_comb.h @@ -52,3 +52,30 @@ class FixQEQComb : public Fix { #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: Cannot open fix qeq/comb file %s + +The output file for the fix qeq/combs command cannot be opened. +Check that the path and name are correct. + +E: Fix qeq/comb requires atom attribute q + +An atom style with charge must be used to perform charge equilibration. + +E: Must use pair_style comb with fix qeq/comb + +Self-explanatory. + +E: Fix qeq/comb group has no atoms + +Self-explanatory. + +*/ diff --git a/src/MANYBODY/pair_adp.h b/src/MANYBODY/pair_adp.h index f50a3e4080..3e68846e50 100644 --- a/src/MANYBODY/pair_adp.h +++ b/src/MANYBODY/pair_adp.h @@ -92,3 +92,29 @@ class PairADP : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: No matching element in ADP potential file + +UNDOCUMENTED + +E: Cannot open ADP potential file %s + +UNDOCUMENTED + +E: Incorrect element names in ADP potential file + +UNDOCUMENTED + +*/ diff --git a/src/MANYBODY/pair_airebo.h b/src/MANYBODY/pair_airebo.h index 2f78fc4511..9d3f69b258 100644 --- a/src/MANYBODY/pair_airebo.h +++ b/src/MANYBODY/pair_airebo.h @@ -174,3 +174,42 @@ class PairAIREBO : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style AIREBO requires atom IDs + +This is a requirement to use the AIREBO potential. + +E: Pair style AIREBO requires newton pair on + +See the newton command. This is a restriction to use the AIREBO +potential. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Neighbor list overflow, boost neigh_modify one or page + +There are too many neighbors of a single atom. Use the neigh_modify +command to increase the neighbor page size and the max number of +neighbors allowed for one atom. + +E: Cannot open AIREBO potential file %s + +The specified AIREBO potential file cannot be opened. Check that the +path and name are correct. + +*/ diff --git a/src/MANYBODY/pair_comb.h b/src/MANYBODY/pair_comb.h index 19bc849b44..25f698e7b4 100644 --- a/src/MANYBODY/pair_comb.h +++ b/src/MANYBODY/pair_comb.h @@ -179,3 +179,67 @@ class PairComb : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style COMB requires atom IDs + +This is a requirement to use the AIREBO potential. + +E: Pair style COMB requires newton pair on + +See the newton command. This is a restriction to use the COMB +potential. + +E: Pair style COMB requires atom attribute q + +Self-explanatory. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Cannot open COMB potential file %s + +The specified COMB potential file cannot be opened. Check that the +path and name are correct. + +E: Incorrect format in COMB potential file + +Incorrect number of words per line in the potential file. + +E: Illegal COMB parameter + +One or more of the coefficients defined in the potential file is +invalid. + +E: Potential file has duplicate entry + +The potential file for a SW or Tersoff potential has more than +one entry for the same 3 ordered elements. + +E: Potential file is missing an entry + +The potential file for a SW or Tersoff potential does not have a +needed entry. + +W: Pair COMB charge %.10f with force %.10f hit min barrier + +Something is possibly wrong with your model. + +W: Pair COMB charge %.10f with force %.10f hit max barrier + +Something is possibly wrong with your model. + +*/ diff --git a/src/MANYBODY/pair_eam.h b/src/MANYBODY/pair_eam.h index 1b7b1f1f00..f31b6e2913 100644 --- a/src/MANYBODY/pair_eam.h +++ b/src/MANYBODY/pair_eam.h @@ -112,3 +112,22 @@ class PairEAM : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Cannot open EAM potential file %s + +The specified EAM potential file cannot be opened. Check that the +path and name are correct. + +*/ diff --git a/src/MANYBODY/pair_eam_alloy.h b/src/MANYBODY/pair_eam_alloy.h index f2439c027e..96abbf2efe 100644 --- a/src/MANYBODY/pair_eam_alloy.h +++ b/src/MANYBODY/pair_eam_alloy.h @@ -41,3 +41,25 @@ class PairEAMAlloy : virtual public PairEAM { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: No matching element in EAM potential file + +The EAM potential file does not contain elements that match the +requested elements. + +E: Cannot open EAM potential file %s + +The specified EAM potential file cannot be opened. Check that the +path and name are correct. + +E: Incorrect element names in EAM potential file + +The element names in the EAM file do not match those requested. + +*/ diff --git a/src/MANYBODY/pair_eam_fs.h b/src/MANYBODY/pair_eam_fs.h index 3524c81e9d..b482e843e3 100644 --- a/src/MANYBODY/pair_eam_fs.h +++ b/src/MANYBODY/pair_eam_fs.h @@ -41,3 +41,25 @@ class PairEAMFS : virtual public PairEAM { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: No matching element in EAM potential file + +The EAM potential file does not contain elements that match the +requested elements. + +E: Cannot open EAM potential file %s + +The specified EAM potential file cannot be opened. Check that the +path and name are correct. + +E: Incorrect element names in EAM potential file + +The element names in the EAM file do not match those requested. + +*/ diff --git a/src/MANYBODY/pair_eim.h b/src/MANYBODY/pair_eim.h index cc4939c81c..f34cc6cc3f 100644 --- a/src/MANYBODY/pair_eim.h +++ b/src/MANYBODY/pair_eim.h @@ -99,3 +99,34 @@ class PairEIM : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Cannot open EIM potential file %s + +The specified EIM potential file cannot be opened. Check that the +path and name are correct. + +E: Could not grab global entry from EIM potential file + +Self-explanatory. + +E: Could not grab element entry from EIM potential file + +Self-explanatory + +E: Could not grab pair entry from EIM potential file + +Self-explanatory. + +*/ diff --git a/src/MANYBODY/pair_rebo.h b/src/MANYBODY/pair_rebo.h index e46d00d9a4..aefe145b26 100644 --- a/src/MANYBODY/pair_rebo.h +++ b/src/MANYBODY/pair_rebo.h @@ -34,3 +34,13 @@ class PairREBO : public PairAIREBO { #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. + +*/ diff --git a/src/MANYBODY/pair_sw.h b/src/MANYBODY/pair_sw.h index ddd23df169..76b3d5528f 100644 --- a/src/MANYBODY/pair_sw.h +++ b/src/MANYBODY/pair_sw.h @@ -68,3 +68,55 @@ class PairSW : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style Stillinger-Weber requires atom IDs + +This is a requirement to use the SW potential. + +E: Pair style Stillinger-Weber requires newton pair on + +See the newton command. This is a restriction to use the SW +potential. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Cannot open Stillinger-Weber potential file %s + +The specified SW potential file cannot be opened. Check that the path +and name are correct. + +E: Incorrect format in Stillinger-Weber potential file + +Incorrect number of words per line in the potential file. + +E: Illegal Stillinger-Weber parameter + +One or more of the coefficients defined in the potential file is +invalid. + +E: Potential file has duplicate entry + +The potential file for a SW or Tersoff potential has more than +one entry for the same 3 ordered elements. + +E: Potential file is missing an entry + +The potential file for a SW or Tersoff potential does not have a +needed entry. + +*/ diff --git a/src/MANYBODY/pair_tersoff.h b/src/MANYBODY/pair_tersoff.h index 92dbe635bd..b5902abba8 100644 --- a/src/MANYBODY/pair_tersoff.h +++ b/src/MANYBODY/pair_tersoff.h @@ -127,3 +127,55 @@ class PairTersoff : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style Tersoff requires atom IDs + +This is a requirement to use the Tersoff potential. + +E: Pair style Tersoff requires newton pair on + +See the newton command. This is a restriction to use the Tersoff +potential. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Cannot open Tersoff potential file %s + +The specified Tersoff potential file cannot be opened. Check that the +path and name are correct. + +E: Incorrect format in Tersoff potential file + +Incorrect number of words per line in the potential file. + +E: Illegal Tersoff parameter + +One or more of the coefficients defined in the potential file is +invalid. + +E: Potential file has duplicate entry + +The potential file for a SW or Tersoff potential has more than +one entry for the same 3 ordered elements. + +E: Potential file is missing an entry + +The potential file for a SW or Tersoff potential does not have a +needed entry. + +*/ diff --git a/src/MANYBODY/pair_tersoff_zbl.h b/src/MANYBODY/pair_tersoff_zbl.h index 6006de1c60..c464120983 100644 --- a/src/MANYBODY/pair_tersoff_zbl.h +++ b/src/MANYBODY/pair_tersoff_zbl.h @@ -48,3 +48,25 @@ class PairTersoffZBL : public PairTersoff { #endif #endif + +/* ERROR/WARNING messages: + +E: Pair tersoff/zbl requires metal or real units + +This is a current restriction of this pair potential. + +E: Cannot open Tersoff potential file %s + +The specified Tersoff potential file cannot be opened. Check that the +path and name are correct. + +E: Incorrect format in Tersoff potential file + +Incorrect number of words per line in the potential file. + +E: Illegal Tersoff parameter + +One or more of the coefficients defined in the potential file is +invalid. + +*/ diff --git a/src/MC/fix_bond_break.h b/src/MC/fix_bond_break.h index 597a7e93f3..daac664fa4 100755 --- a/src/MC/fix_bond_break.h +++ b/src/MC/fix_bond_break.h @@ -58,3 +58,30 @@ class FixBondBreak : public Fix { #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: Invalid bond type in fix bond/break command + +Self-explanatory. + +E: Cannot use fix bond/break with non-molecular systems + +Self-explanatory. + +E: Fix bond/break requires special_bonds = 0,1,1 + +This is a restriction of the current fix bond/break implementation. + +W: Broken bonds will not alter angles, dihedrals, or impropers + +See the doc page for fix bond/break for more info on this +restriction. + +*/ diff --git a/src/MC/fix_bond_create.h b/src/MC/fix_bond_create.h index a54fd5d82a..08d229accb 100755 --- a/src/MC/fix_bond_create.h +++ b/src/MC/fix_bond_create.h @@ -72,3 +72,62 @@ class FixBondCreate : public Fix { #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: Invalid atom type in fix bond/create command + +Self-explanatory. + +E: Invalid bond type in fix bond/create command + +Self-explanatory. + +E: Cannot use fix bond/create with non-molecular systems + +Self-explanatory. + +E: Inconsistent iparam/jparam values in fix bond/create command + +If itype and jtype are the same, then their maxbond and newtype +settings must also be the same. + +E: Fix bond/create cutoff is longer than pairwise cutoff + +This is not allowed because bond creation is done using the +pairwise neighbor list. + +E: Fix bond/create requires special_bonds lj = 0,1,1 + +Self-explanatory. + +E: Fix bond/create requires special_bonds coul = 0,1,1 + +Self-explanatory. + +W: Created bonds will not create angles, dihedrals, or impropers + +See the doc page for fix bond/create for more info on this +restriction. + +E: Could not count initial bonds in fix bond/create + +Could not find one of the atoms in a bond on this processor. + +E: New bond exceeded bonds per atom in fix bond/create + +See the read_data command for info on setting the "extra bond per +atom" header value to allow for additional bonds to be formed. + +E: New bond exceeded special list size in fix bond/create + +See the special_bonds extra command for info on how to leave space in +the special bonds list to allow for additional bonds to be formed. + +*/ diff --git a/src/MC/fix_bond_swap.cpp b/src/MC/fix_bond_swap.cpp index 1984f9f40b..4003e437f8 100644 --- a/src/MC/fix_bond_swap.cpp +++ b/src/MC/fix_bond_swap.cpp @@ -67,8 +67,8 @@ FixBondSwap::FixBondSwap(LAMMPS *lmp, int narg, char **arg) : char **newarg = new char*[3]; newarg[0] = id_temp; - newarg[1] = "all"; - newarg[2] = "temp"; + newarg[1] = (char *) "all"; + newarg[2] = (char *) "temp"; modify->add_compute(3,newarg); delete [] newarg; tflag = 1; diff --git a/src/MC/fix_bond_swap.h b/src/MC/fix_bond_swap.h index b8f991364a..ce549c4849 100644 --- a/src/MC/fix_bond_swap.h +++ b/src/MC/fix_bond_swap.h @@ -61,3 +61,57 @@ class FixBondSwap : public Fix { #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: Must use atom style with molecule IDs with fix bond/swap + +Self-explanatory. + +E: Temperature ID for fix bond/swap does not exist + +Self-explanatory. + +E: Fix bond/swap requires pair and bond styles + +Self-explanatory. + +E: Pair style does not support fix bond/swap + +The pair style does not have a single() function, so it can +not be invoked by fix bond/swap. + +W: Fix bond/swap will ignore defined angles + +See the doc page for fix bond/swap for more info on this +restriction. + +E: Fix bond/swap cannot use dihedral or improper styles + +These styles cannot be defined when using this fix. + +E: Fix bond/swap requires special_bonds = 0,1,1 + +Self-explanatory. + +E: Could not find fix_modify temperature ID + +The compute ID for computing temperature does not exist. + +E: Fix_modify temperature ID does not compute temperature + +The compute ID assigned to the fix must compute temperature. + +W: Group for fix_modify temp != fix group + +The fix_modify command is specifying a temperature computation that +computes a temperature on a different group of atoms than the fix +itself operates on. This is probably not what you want to do. + +*/ diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h index 77b9f300e9..0b1fa206c5 100644 --- a/src/MC/fix_gcmc.h +++ b/src/MC/fix_gcmc.h @@ -76,3 +76,37 @@ class FixGCMC : public Fix { #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: Invalid atom type in fix GCMC command + +UNDOCUMENTED + +E: Cannot do GCMC on atoms in atom_modify first group + +UNDOCUMENTED + +W: Fix GCMC may delete atom with non-zero molecule ID + +UNDOCUMENTED + +E: Fix GCMC molecule command requires atom attribute molecule + +UNDOCUMENTED + +E: Fix GCMC molecule feature does not yet work + +UNDOCUMENTED + +E: Fix GCMC incompatible with given pair_style + +UNDOCUMENTED + +*/ diff --git a/src/MC/pair_dsmc.h b/src/MC/pair_dsmc.h index 7e2b784f73..66c2f767dc 100644 --- a/src/MC/pair_dsmc.h +++ b/src/MC/pair_dsmc.h @@ -107,3 +107,29 @@ class PairDSMC : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +W: Pair dsmc: num_of_collisions > number_of_A + +Collision model in DSMC is breaking down. + +W: Pair dsmc: num_of_collisions > number_of_B + +Collision model in DSMC is breaking down. + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Tried to convert a double to int, but input_double > INT_MAX + +Self-explanatory. + +*/ diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp index fda4c6b3c1..4afb5e1d0f 100644 --- a/src/MEAM/pair_meam.cpp +++ b/src/MEAM/pair_meam.cpp @@ -36,10 +36,11 @@ using namespace LAMMPS_NS; enum{FCC,BCC,HCP,DIM,DIAMOND,B1,C11,L12,B2}; int nkeywords = 21; -char *keywords[] = {"Ec","alpha","rho0","delta","lattce", - "attrac","repuls","nn2","Cmin","Cmax","rc","delr", - "augt1","gsmooth_factor","re","ialloy","mixture_ref_t", - "erose_form","zbl","emb_lin_neg","bkgd_dyn"}; +const char *keywords[] = {"Ec","alpha","rho0","delta","lattce", + "attrac","repuls","nn2","Cmin","Cmax","rc","delr", + "augt1","gsmooth_factor","re","ialloy", + "mixture_ref_t","erose_form","zbl", + "emb_lin_neg","bkgd_dyn"}; /* ---------------------------------------------------------------------- */ diff --git a/src/MEAM/pair_meam.h b/src/MEAM/pair_meam.h index 267f0e3f34..7c99150d46 100644 --- a/src/MEAM/pair_meam.h +++ b/src/MEAM/pair_meam.h @@ -103,3 +103,53 @@ class PairMEAM : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: MEAM library error %d + +A call to the MEAM Fortran library returned an error. + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style MEAM requires newton pair on + +See the newton command. This is a restriction to use the MEAM +potential. + +E: Cannot open MEAM potential file %s + +The specified MEAM potential file cannot be opened. Check that the +path and name are correct. + +E: Incorrect format in MEAM potential file + +Incorrect number of words per line in the potential file. + +E: Unrecognized lattice type in MEAM file 1 + +The lattice type in an entry of the MEAM library file is not +valid. + +E: Did not find all elements in MEAM library file + +The requested elements were not found in the MEAM file. + +E: Keyword %s in MEAM parameter file not recognized + +Self-explanatory. + +E: Unrecognized lattice type in MEAM file 2 + +The lattice type in an entry of the MEAM parameter file is not +valid. + +*/ diff --git a/src/MOLECULE/angle_charmm.h b/src/MOLECULE/angle_charmm.h index affd5f1ec3..51a4554fe7 100644 --- a/src/MOLECULE/angle_charmm.h +++ b/src/MOLECULE/angle_charmm.h @@ -46,3 +46,11 @@ class AngleCharmm : public Angle { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for angle coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/angle_cosine.h b/src/MOLECULE/angle_cosine.h index 6b73cf50f1..064bd43bd5 100644 --- a/src/MOLECULE/angle_cosine.h +++ b/src/MOLECULE/angle_cosine.h @@ -46,3 +46,11 @@ class AngleCosine : public Angle { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for angle coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/angle_cosine_delta.h b/src/MOLECULE/angle_cosine_delta.h index 52399422fc..08dede2baf 100644 --- a/src/MOLECULE/angle_cosine_delta.h +++ b/src/MOLECULE/angle_cosine_delta.h @@ -36,3 +36,6 @@ class AngleCosineDelta : public AngleCosineSquared { #endif #endif +/* ERROR/WARNING messages: + +*/ diff --git a/src/MOLECULE/angle_cosine_periodic.h b/src/MOLECULE/angle_cosine_periodic.h index fa0a56ab89..5c0aeb1195 100644 --- a/src/MOLECULE/angle_cosine_periodic.h +++ b/src/MOLECULE/angle_cosine_periodic.h @@ -47,3 +47,11 @@ class AngleCosinePeriodic : public Angle { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for angle coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/angle_cosine_squared.h b/src/MOLECULE/angle_cosine_squared.h index ee6ce023f2..e3d1f52da4 100644 --- a/src/MOLECULE/angle_cosine_squared.h +++ b/src/MOLECULE/angle_cosine_squared.h @@ -46,3 +46,11 @@ class AngleCosineSquared : public Angle { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for angle coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/angle_harmonic.h b/src/MOLECULE/angle_harmonic.h index 7c13d926fb..84d219ee1f 100644 --- a/src/MOLECULE/angle_harmonic.h +++ b/src/MOLECULE/angle_harmonic.h @@ -46,3 +46,11 @@ class AngleHarmonic : public Angle { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for angle coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/angle_hybrid.h b/src/MOLECULE/angle_hybrid.h index 8f12bcb3db..8f00c7adaf 100644 --- a/src/MOLECULE/angle_hybrid.h +++ b/src/MOLECULE/angle_hybrid.h @@ -57,3 +57,39 @@ class AngleHybrid : public Angle { #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: Angle style hybrid cannot use same pair style twice + +Self-explanatory. + +E: Angle style hybrid cannot have hybrid as an argument + +Self-explanatory. + +E: Angle style hybrid cannot have none as an argument + +Self-explanatory. + +E: Angle coeff for hybrid has invalid style + +Angle style hybrid uses another angle style as one of its +coefficients. The angle style used in the angle_coeff command or read +from a restart file is not recognized. + +E: Invoked angle equil angle on angle style none + +Self-explanatory. + +E: Invoked angle single on angle style none + +Self-explanatory. + +*/ diff --git a/src/MOLECULE/angle_table.h b/src/MOLECULE/angle_table.h index b404408349..fe3df9cae8 100644 --- a/src/MOLECULE/angle_table.h +++ b/src/MOLECULE/angle_table.h @@ -74,3 +74,46 @@ class AngleTable : public Angle { #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: Unknown table style in angle style table + +Self-explanatory. + +E: Illegal number of angle table entries + +There must be at least 2 table entries. + +E: Invalid angle table length + +Length must be 2 or greater. + +E: Angle table must range from 0 to 180 degrees + +Self-explanatory. + +E: Cannot open file %s + +The specified file cannot be opened. Check that the path and name are +correct. + +E: Did not find keyword in table file + +Keyword used in pair_coeff command was not found in table file. + +E: Invalid keyword in angle table parameters + +Self-explanatory. + +E: Angle table parameters did not set N + +List of angle table parameters must include N setting. + +*/ diff --git a/src/MOLECULE/atom_vec_angle.h b/src/MOLECULE/atom_vec_angle.h index def4f67743..e340c3296c 100644 --- a/src/MOLECULE/atom_vec_angle.h +++ b/src/MOLECULE/atom_vec_angle.h @@ -69,3 +69,20 @@ class AtomVecAngle : public AtomVec { #endif #endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ diff --git a/src/MOLECULE/atom_vec_bond.h b/src/MOLECULE/atom_vec_bond.h index 6f7c793033..0da71d3b21 100644 --- a/src/MOLECULE/atom_vec_bond.h +++ b/src/MOLECULE/atom_vec_bond.h @@ -65,3 +65,20 @@ class AtomVecBond : public AtomVec { #endif #endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ diff --git a/src/MOLECULE/atom_vec_full.h b/src/MOLECULE/atom_vec_full.h index 8749c183de..c188c14265 100644 --- a/src/MOLECULE/atom_vec_full.h +++ b/src/MOLECULE/atom_vec_full.h @@ -76,3 +76,20 @@ class AtomVecFull : public AtomVec { #endif #endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ diff --git a/src/MOLECULE/atom_vec_molecular.h b/src/MOLECULE/atom_vec_molecular.h index 6b3fa40038..66c1ddb1ae 100644 --- a/src/MOLECULE/atom_vec_molecular.h +++ b/src/MOLECULE/atom_vec_molecular.h @@ -74,3 +74,20 @@ class AtomVecMolecular : public AtomVec { #endif #endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ diff --git a/src/MOLECULE/bond_fene.h b/src/MOLECULE/bond_fene.h index 6fb262c332..88f50952c4 100644 --- a/src/MOLECULE/bond_fene.h +++ b/src/MOLECULE/bond_fene.h @@ -48,3 +48,30 @@ class BondFENE : public Bond { #endif #endif + +/* ERROR/WARNING messages: + +W: FENE bond too long: %ld %d %d %g + +A FENE bond has stretched dangerously far. It's interaction strength +will be truncated to attempt to prevent the bond from blowing up. :dd + +E: Bad FENE bond + +Two atoms in a FENE bond have become so far apart that the bond cannot +be computed. + +E: Incorrect args for bond coefficients + +Self-explanatory. Check the input script or data file. + +W: Use special bonds = 0,1,1 with bond style fene + +Most FENE models need this setting for the special_bonds command. + +W: FENE bond too long: %ld %g + +A FENE bond has stretched dangerously far. It's interaction strength +will be truncated to attempt to prevent the bond from blowing up. :dd + +*/ diff --git a/src/MOLECULE/bond_fene_expand.h b/src/MOLECULE/bond_fene_expand.h index 89f28c4bf3..bae8a73273 100644 --- a/src/MOLECULE/bond_fene_expand.h +++ b/src/MOLECULE/bond_fene_expand.h @@ -48,3 +48,30 @@ class BondFENEExpand : public Bond { #endif #endif + +/* ERROR/WARNING messages: + +W: FENE bond too long: %ld %d %d %g + +A FENE bond has stretched dangerously far. It's interaction strength +will be truncated to attempt to prevent the bond from blowing up. :dd + +E: Bad FENE bond + +Two atoms in a FENE bond have become so far apart that the bond cannot +be computed. + +E: Incorrect args for bond coefficients + +Self-explanatory. Check the input script or data file. + +W: Use special bonds = 0,1,1 with bond style fene/expand + +Most FENE models need this setting for the special_bonds command. + +W: FENE bond too long: %ld %g + +A FENE bond has stretched dangerously far. It's interaction strength +will be truncated to attempt to prevent the bond from blowing up. :dd + +*/ diff --git a/src/MOLECULE/bond_harmonic.h b/src/MOLECULE/bond_harmonic.h index 87eefd6a0d..7594fe2251 100644 --- a/src/MOLECULE/bond_harmonic.h +++ b/src/MOLECULE/bond_harmonic.h @@ -46,3 +46,11 @@ class BondHarmonic : public Bond { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for bond coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/bond_morse.h b/src/MOLECULE/bond_morse.h index 1dcf3653e1..e5bcdbe8f2 100644 --- a/src/MOLECULE/bond_morse.h +++ b/src/MOLECULE/bond_morse.h @@ -46,3 +46,11 @@ class BondMorse : public Bond { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for bond coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/bond_nonlinear.h b/src/MOLECULE/bond_nonlinear.h index 8d715e2e61..c3051af18b 100644 --- a/src/MOLECULE/bond_nonlinear.h +++ b/src/MOLECULE/bond_nonlinear.h @@ -46,3 +46,11 @@ class BondNonlinear : public Bond { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for bond coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/bond_quartic.h b/src/MOLECULE/bond_quartic.h index 628d2c237b..528e76e09d 100644 --- a/src/MOLECULE/bond_quartic.h +++ b/src/MOLECULE/bond_quartic.h @@ -48,3 +48,25 @@ class BondQuartic : public Bond { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for bond coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style does not support bond_style quartic + +The pair style does not have a single() function, so it can +not be invoked by bond_style quartic. + +E: Bond style quartic cannot be used with 3,4-body interactions + +No angle, dihedral, or improper styles can be defined when using +bond style quartic. + +E: Bond style quartic requires special_bonds = 1,1,1 + +This is a restriction of the current bond quartic implementation. + +*/ diff --git a/src/MOLECULE/bond_table.h b/src/MOLECULE/bond_table.h index 810693262f..31c335cb42 100644 --- a/src/MOLECULE/bond_table.h +++ b/src/MOLECULE/bond_table.h @@ -75,3 +75,46 @@ class BondTable : public Bond { #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: Unknown table style in bond style table + +Self-explanatory. + +E: Illegal number of bond table entries + +There must be at least 2 table entries. + +E: Invalid bond table length + +Length must be 2 or greater. + +E: Bond table values are not increasing + +The values in the tabulated file must be monotonically increasing. + +E: Cannot open file %s + +The specified file cannot be opened. Check that the path and name are +correct. + +E: Did not find keyword in table file + +Keyword used in pair_coeff command was not found in table file. + +E: Invalid keyword in bond table parameters + +Self-explanatory. + +E: Bond table parameters did not set N + +List of bond table parameters must include N setting. + +*/ diff --git a/src/MOLECULE/dihedral_charmm.h b/src/MOLECULE/dihedral_charmm.h index f00a6e1a6d..44a93357f5 100644 --- a/src/MOLECULE/dihedral_charmm.h +++ b/src/MOLECULE/dihedral_charmm.h @@ -48,3 +48,29 @@ class DihedralCharmm : public Dihedral { #endif #endif + +/* ERROR/WARNING messages: + +W: Dihedral problem: %d %ld %d %d %d %d + +Conformation of the 4 listed dihedral atoms is extreme; you may want +to check your simulation geometry. :dd + +E: Incorrect args for dihedral coefficients + +Self-explanatory. Check the input script or data file. + +E: Incorrect multiplicity arg for dihedral coefficients + +Self-explanatory. Check the input script or data file. + +E: Incorrect weight arg for dihedral coefficients + +Self-explanatory. Check the input script or data file. + +E: Dihedral charmm is incompatible with Pair style + +Dihedral style charmm must be used with a pair style charmm +in order for the 1-4 epsilon/sigma parameters to be defined. + +*/ diff --git a/src/MOLECULE/dihedral_harmonic.h b/src/MOLECULE/dihedral_harmonic.h index 1645cf5017..ce78bcd992 100644 --- a/src/MOLECULE/dihedral_harmonic.h +++ b/src/MOLECULE/dihedral_harmonic.h @@ -45,3 +45,24 @@ class DihedralHarmonic : public Dihedral { #endif #endif + +/* ERROR/WARNING messages: + +W: Dihedral problem: %d %ld %d %d %d %d + +Conformation of the 4 listed dihedral atoms is extreme; you may want +to check your simulation geometry. :dd + +E: Incorrect args for dihedral coefficients + +Self-explanatory. Check the input script or data file. + +E: Incorrect sign arg for dihedral coefficients + +Self-explanatory. Check the input script or data file. + +E: Incorrect multiplicity arg for dihedral coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/dihedral_helix.h b/src/MOLECULE/dihedral_helix.h index a6a4261dae..6f254ad948 100644 --- a/src/MOLECULE/dihedral_helix.h +++ b/src/MOLECULE/dihedral_helix.h @@ -44,3 +44,16 @@ class DihedralHelix : public Dihedral { #endif #endif + +/* ERROR/WARNING messages: + +W: Dihedral problem: %d %ld %d %d %d %d + +Conformation of the 4 listed dihedral atoms is extreme; you may want +to check your simulation geometry. :dd + +E: Incorrect args for dihedral coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/dihedral_hybrid.h b/src/MOLECULE/dihedral_hybrid.h index 9c4b734996..bee1e58b20 100644 --- a/src/MOLECULE/dihedral_hybrid.h +++ b/src/MOLECULE/dihedral_hybrid.h @@ -55,3 +55,25 @@ class DihedralHybrid : public Dihedral { #endif #endif + +/* ERROR/WARNING messages: + +E: Dihedral style hybrid cannot use same dihedral style twice + +Self-explanatory. + +E: Dihedral style hybrid cannot have hybrid as an argument + +Self-explanatory. + +E: Dihedral style hybrid cannot have none as an argument + +Self-explanatory. + +E: Dihedral coeff for hybrid has invalid style + +Dihedral style hybrid uses another dihedral style as one of its +coefficients. The dihedral style used in the dihedral_coeff command +or read from a restart file is not recognized. + +*/ diff --git a/src/MOLECULE/dihedral_multi_harmonic.h b/src/MOLECULE/dihedral_multi_harmonic.h index da4d46fe71..8ba96dc0c9 100644 --- a/src/MOLECULE/dihedral_multi_harmonic.h +++ b/src/MOLECULE/dihedral_multi_harmonic.h @@ -44,3 +44,16 @@ class DihedralMultiHarmonic : public Dihedral { #endif #endif + +/* ERROR/WARNING messages: + +W: Dihedral problem: %d %ld %d %d %d %d + +Conformation of the 4 listed dihedral atoms is extreme; you may want +to check your simulation geometry. :dd + +E: Incorrect args for dihedral coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/dihedral_opls.h b/src/MOLECULE/dihedral_opls.h index 772ae6e6b1..887507324e 100644 --- a/src/MOLECULE/dihedral_opls.h +++ b/src/MOLECULE/dihedral_opls.h @@ -44,3 +44,16 @@ class DihedralOPLS : public Dihedral { #endif #endif + +/* ERROR/WARNING messages: + +W: Dihedral problem: %d %ld %d %d %d %d + +Conformation of the 4 listed dihedral atoms is extreme; you may want +to check your simulation geometry. :dd + +E: Incorrect args for dihedral coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/improper_cvff.h b/src/MOLECULE/improper_cvff.h index 86de363a15..410522952f 100644 --- a/src/MOLECULE/improper_cvff.h +++ b/src/MOLECULE/improper_cvff.h @@ -45,3 +45,16 @@ class ImproperCvff : public Improper { #endif #endif + +/* ERROR/WARNING messages: + +W: Improper problem: %d %ld %d %d %d %d + +Conformation of the 4 listed improper atoms is extreme; you may want +to check your simulation geometry. :dd + +E: Incorrect args for improper coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/improper_harmonic.h b/src/MOLECULE/improper_harmonic.h index b3d5ef81f6..5e5c0bf22a 100644 --- a/src/MOLECULE/improper_harmonic.h +++ b/src/MOLECULE/improper_harmonic.h @@ -44,3 +44,16 @@ class ImproperHarmonic : public Improper { #endif #endif + +/* ERROR/WARNING messages: + +W: Improper problem: %d %ld %d %d %d %d + +Conformation of the 4 listed improper atoms is extreme; you may want +to check your simulation geometry. :dd + +E: Incorrect args for improper coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/improper_hybrid.h b/src/MOLECULE/improper_hybrid.h index 8e866fbf21..6a542811bf 100644 --- a/src/MOLECULE/improper_hybrid.h +++ b/src/MOLECULE/improper_hybrid.h @@ -54,3 +54,25 @@ class ImproperHybrid : public Improper { #endif #endif + +/* ERROR/WARNING messages: + +E: Improper style hybrid cannot use same improper style twice + +Self-explanatory. + +E: Improper style hybrid cannot have hybrid as an argument + +Self-explanatory. + +E: Improper style hybrid cannot have none as an argument + +Self-explanatory. + +E: Improper coeff for hybrid has invalid style + +Improper style hybrid uses another improper style as one of its +coefficients. The improper style used in the improper_coeff command +or read from a restart file is not recognized. + +*/ diff --git a/src/MOLECULE/improper_umbrella.h b/src/MOLECULE/improper_umbrella.h index 483979826e..6a566d606d 100644 --- a/src/MOLECULE/improper_umbrella.h +++ b/src/MOLECULE/improper_umbrella.h @@ -44,3 +44,16 @@ class ImproperUmbrella : public Improper { #endif #endif + +/* ERROR/WARNING messages: + +W: Improper problem: %d %ld %d %d %d %d + +Conformation of the 4 listed improper atoms is extreme; you may want +to check your simulation geometry. :dd + +E: Incorrect args for improper coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.h b/src/MOLECULE/pair_hbond_dreiding_lj.h index 1304743b8d..942a5bfa47 100644 --- a/src/MOLECULE/pair_hbond_dreiding_lj.h +++ b/src/MOLECULE/pair_hbond_dreiding_lj.h @@ -64,3 +64,41 @@ class PairHbondDreidingLJ : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair inner cutoff >= Pair outer cutoff + +The specified cutoffs for the pair style are inconsistent. + +E: Pair style hbond/dreiding requires molecular system + +Self-explanatory. + +E: Pair style hbond/dreiding requires atom IDs + +Self-explanatory. + +E: Pair style hbond/dreiding requires an atom map, see atom_modify + +Self-explanatory. + +E: Pair style hbond/dreiding requires newton pair on + +See the newton command for details. + +E: No pair hbond/dreiding coefficients set + +Self-explanatory. + +*/ diff --git a/src/MOLECULE/pair_hbond_dreiding_morse.h b/src/MOLECULE/pair_hbond_dreiding_morse.h index 05eabb2e16..a9cd5037be 100644 --- a/src/MOLECULE/pair_hbond_dreiding_morse.h +++ b/src/MOLECULE/pair_hbond_dreiding_morse.h @@ -38,3 +38,35 @@ class PairHbondDreidingMorse : public PairHbondDreidingLJ { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair inner cutoff >= Pair outer cutoff + +The specified cutoffs for the pair style are inconsistent. + +E: Pair style hbond/dreiding requires molecular system + +Self-explanatory. + +E: Pair style hbond/dreiding requires atom IDs + +Self-explanatory. + +E: Pair style hbond/dreiding requires an atom map, see atom_modify + +Self-explanatory. + +E: Pair style hbond/dreiding requires newton pair on + +See the newton command for details. + +E: No pair hbond/dreiding coefficients set + +Self-explanatory. + +*/ diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp index 1a4aeed1d3..bb67d9ca99 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp @@ -493,7 +493,7 @@ double PairLJCharmmCoulCharmm::single(int i, int j, int itype, int jtype, /* ---------------------------------------------------------------------- */ -void *PairLJCharmmCoulCharmm::extract(char *str, int &dim) +void *PairLJCharmmCoulCharmm::extract(const char *str, int &dim) { dim = 2; if (strcmp(str,"lj14_1") == 0) return (void *) lj14_1; diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.h b/src/MOLECULE/pair_lj_charmm_coul_charmm.h index 2b3dae2274..03e453d9ee 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm.h +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.h @@ -38,7 +38,7 @@ class PairLJCharmmCoulCharmm : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); virtual double single(int, int, int, int, double, double, double, double &); - virtual void *extract(char *, int &); + virtual void *extract(const char *, int &); protected: int implicit; @@ -56,3 +56,25 @@ class PairLJCharmmCoulCharmm : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style lj/charmm/coul/charmm requires atom attribute q + +The atom style defined does not have these attributes. + +E: Pair inner cutoff >= Pair outer cutoff + +The specified cutoffs for the pair style are inconsistent. + +*/ diff --git a/src/OPT/pair_lj_cut_coul_long_tip4p_opt.h b/src/OPT/pair_lj_cut_coul_long_tip4p_opt.h index 902ec39708..5f6f111ae9 100644 --- a/src/OPT/pair_lj_cut_coul_long_tip4p_opt.h +++ b/src/OPT/pair_lj_cut_coul_long_tip4p_opt.h @@ -48,3 +48,12 @@ class PairLJCutCoulLongTIP4POpt : public PairLJCutCoulLongTIP4P { #endif #endif + +/* ERROR/WARNING messages: + +E: TIP4P hydrogen is missing + +The TIP4P pairwise computation failed to find the correct H atom +within a water molecule. + +*/ diff --git a/src/PERI/atom_vec_peri.h b/src/PERI/atom_vec_peri.h index ca59123a1c..6b5c59511a 100755 --- a/src/PERI/atom_vec_peri.h +++ b/src/PERI/atom_vec_peri.h @@ -64,3 +64,24 @@ class AtomVecPeri : public AtomVec { #endif #endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +E: Invalid mass value + +Self-explanatory. + +*/ diff --git a/src/PERI/compute_damage_atom.h b/src/PERI/compute_damage_atom.h index 3252928947..a09272faf4 100644 --- a/src/PERI/compute_damage_atom.h +++ b/src/PERI/compute_damage_atom.h @@ -42,3 +42,22 @@ class ComputeDamageAtom : public Compute { #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. + +W: More than one compute damage/atom + +It is not efficient to use compute ke/atom more than once. + +E: Compute damage/atom requires peridynamic potential + +Damage is a Peridynamic-specific metric. It requires you +to be running a Peridynamics simulation. + +*/ diff --git a/src/PERI/fix_peri_neigh.h b/src/PERI/fix_peri_neigh.h index c823403a46..19fda12d6a 100644 --- a/src/PERI/fix_peri_neigh.h +++ b/src/PERI/fix_peri_neigh.h @@ -71,3 +71,12 @@ class FixPeriNeigh : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Duplicate particle in PeriDynamic bond - simulation box is too small + +This is likely because your box length is shorter than 2 times +the bond length. + +*/ diff --git a/src/PERI/pair_peri_lps.h b/src/PERI/pair_peri_lps.h index 602172ffa4..3d382acdf6 100644 --- a/src/PERI/pair_peri_lps.h +++ b/src/PERI/pair_peri_lps.h @@ -63,3 +63,48 @@ class PairPeriLPS : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Pair style peri requires atom style peri + +UNDOCUMENTED + +E: Pair peri requires an atom map, see atom_modify + +Even for atomic systems, an atom map is required to find Peridynamic +bonds. Use the atom_modify command to define one. + +E: Pair peri requires a lattice be defined + +Use the lattice command for this purpose. + +E: Pair peri lattice is not identical in x, y, and z + +The lattice defined by the lattice command must be cubic. + +E: Fix peri neigh does not exist + +Somehow a fix that the pair style defines has been deleted. + +E: Divide by 0 in influence function of pair peri/lps + +This should not normally occur. It is likely a problem with your +model. + +*/ diff --git a/src/PERI/pair_peri_pmb.h b/src/PERI/pair_peri_pmb.h index 1065ba5233..4b4d1a7646 100644 --- a/src/PERI/pair_peri_pmb.h +++ b/src/PERI/pair_peri_pmb.h @@ -56,3 +56,43 @@ class PairPeriPMB : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Pair style peri requires atom style peri + +UNDOCUMENTED + +E: Pair peri requires an atom map, see atom_modify + +Even for atomic systems, an atom map is required to find Peridynamic +bonds. Use the atom_modify command to define one. + +E: Pair peri requires a lattice be defined + +Use the lattice command for this purpose. + +E: Pair peri lattice is not identical in x, y, and z + +The lattice defined by the lattice command must be cubic. + +E: Fix peri neigh does not exist + +Somehow a fix that the pair style defines has been deleted. + +*/ diff --git a/src/POEMS/fix_poems.h b/src/POEMS/fix_poems.h index 8d41964099..7bb2ab22af 100644 --- a/src/POEMS/fix_poems.h +++ b/src/POEMS/fix_poems.h @@ -113,3 +113,81 @@ class FixPOEMS : public Fix { #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: Could not find fix poems group ID + +A group ID used in the fix poems command does not exist. + +E: Must use a molecular atom style with fix poems molecule + +Self-explanatory. + +E: No rigid bodies defined + +The fix specification did not end up defining any rigid bodies. + +E: Atom in too many rigid bodies - boost MAXBODY + +Fix poems has a parameter MAXBODY (in fix_poems.cpp) which determines +the maximum number of rigid bodies a single atom can belong to (i.e. a +multibody joint). The bodies you have defined exceed this limit. + +E: One or zero atoms in rigid body + +Any rigid body defined by the fix rigid command must contain 2 or more +atoms. + +W: More than one fix poems + +It is not efficient to use fix poems more than once. + +E: POEMS fix must come before NPT/NPH fix + +NPT/NPH fix must be defined in input script after all poems fixes, +else the fix contribution to the pressure virial is incorrect. + +E: Insufficient Jacobi rotations for POEMS body + +Eigensolve for rigid body was not sufficiently accurate. + +E: Rigid body has degenerate moment of inertia + +Fix poems will only work with bodies (collections of atoms) that have +non-zero principal moments of inertia. This means they must be 3 or +more non-collinear atoms, even with joint atoms removed. + +E: Bad principal moments + +Fix rigid did not compute the principal moments of inertia of a rigid +group of atoms correctly. + +E: Cannot open fix poems file %s + +The specified file cannot be opened. Check that the path and name are +correct. + +W: No joints between rigid bodies, use fix rigid instead + +The bodies defined by fix poems are not connected by joints. POEMS +will integrate the body motion, but it would be more efficient to use +fix rigid. + +E: Cyclic loop in joint connections + +Fix poems cannot (yet) work with coupled bodies whose joints connect +the bodies in a ring (or cycle). + +E: Tree structure in joint connections + +Fix poems cannot (yet) work with coupled bodies whose joints connect +the bodies in a tree structure. + +*/ diff --git a/src/REAX/fix_reax_bonds.h b/src/REAX/fix_reax_bonds.h index a4c2f7098d..dadf0a7db0 100644 --- a/src/REAX/fix_reax_bonds.h +++ b/src/REAX/fix_reax_bonds.h @@ -47,3 +47,27 @@ class FixReaxBonds : public Fix { #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: Cannot open fix reax/bonds file %s + +The output file for the fix reax/bonds command cannot be opened. +Check that the path and name are correct. + +E: Cannot use fix reax/bonds without pair_style reax + +Self-explantory. + +E: Fix reax/bonds numbonds > nsbmax_most + +The limit of the number of bonds expected by the ReaxFF force field +was exceeded. + +*/ diff --git a/src/REAX/pair_reax.h b/src/REAX/pair_reax.h index a051c97dc0..f9f87dd003 100644 --- a/src/REAX/pair_reax.h +++ b/src/REAX/pair_reax.h @@ -94,3 +94,49 @@ class PairREAX : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Reax_defs.h setting for NATDEF is too small + +Edit the setting in the ReaxFF library and re-compile the +library and re-build LAMMPS. + +E: Reax_defs.h setting for NNEIGHMAXDEF is too small + +Edit the setting in the ReaxFF library and re-compile the +library and re-build LAMMPS. + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Cannot currently use pair reax with pair hybrid + +This is not yet supported. + +E: Pair style reax requires atom IDs + +This is a requirement to use the ReaxFF potential. + +E: Pair style reax requires newton pair on + +This is a requirement to use the ReaxFF potential. + +W: Not using real units with pair reax + +This is most likely an error, unless you have created your own ReaxFF +parameter file in a different set of units. + +E: Invalid REAX atom type + +There is a mis-match between LAMMPS atom types and the elements +listed in the ReaxFF force field file. + +*/ diff --git a/src/REPLICA/compute_event_displace.cpp b/src/REPLICA/compute_event_displace.cpp index 3f5f401c4b..fb2e13298d 100644 --- a/src/REPLICA/compute_event_displace.cpp +++ b/src/REPLICA/compute_event_displace.cpp @@ -69,7 +69,8 @@ void ComputeEventDisplace::init() if (id_event != NULL) { int ifix = modify->find_fix(id_event); - if (ifix < 0) error->all(FLERR,"Could not find compute event/displace fix ID"); + if (ifix < 0) error->all(FLERR, + "Could not find compute event/displace fix ID"); fix_event = (FixEvent*) modify->fix[ifix]; if (strcmp(fix_event->style,"EVENT/PRD") != 0 && @@ -145,7 +146,7 @@ double ComputeEventDisplace::compute_scalar() /* ---------------------------------------------------------------------- */ -void ComputeEventDisplace::reset_extra_compute_fix(char *id_new) +void ComputeEventDisplace::reset_extra_compute_fix(const char *id_new) { delete [] id_event; id_event = NULL; diff --git a/src/REPLICA/compute_event_displace.h b/src/REPLICA/compute_event_displace.h index 21cf8d09f7..87135d2be4 100644 --- a/src/REPLICA/compute_event_displace.h +++ b/src/REPLICA/compute_event_displace.h @@ -30,7 +30,7 @@ class ComputeEventDisplace : public Compute { ~ComputeEventDisplace(); void init(); double compute_scalar(); - void reset_extra_compute_fix(char *); + void reset_extra_compute_fix(const char *); private: int triclinic; @@ -43,3 +43,26 @@ class ComputeEventDisplace : public Compute { #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: Distance must be > 0 for compute event/displace + +Self-explanatory. + +E: Could not find compute event/displace fix ID + +Self-explanatory. + +E: Compute event/displace has invalid fix event assigned + +This is an internal LAMMPS error. Please report it to the +developers. + +*/ diff --git a/src/REPLICA/fix_event.h b/src/REPLICA/fix_event.h index 41ce7f261a..6f8db48788 100644 --- a/src/REPLICA/fix_event.h +++ b/src/REPLICA/fix_event.h @@ -49,3 +49,13 @@ class FixEvent : public Fix { } #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. + +*/ diff --git a/src/REPLICA/fix_event_prd.h b/src/REPLICA/fix_event_prd.h index b1312d8de8..11dcbb361e 100644 --- a/src/REPLICA/fix_event_prd.h +++ b/src/REPLICA/fix_event_prd.h @@ -51,3 +51,13 @@ class FixEventPRD : public FixEvent { #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. + +*/ diff --git a/src/REPLICA/fix_event_tad.h b/src/REPLICA/fix_event_tad.h index 97e1ad29df..e754504771 100644 --- a/src/REPLICA/fix_event_tad.h +++ b/src/REPLICA/fix_event_tad.h @@ -49,3 +49,13 @@ class FixEventTAD : public FixEvent { #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. + +*/ diff --git a/src/REPLICA/fix_neb.h b/src/REPLICA/fix_neb.h index 06b2c24ca6..140ad60694 100644 --- a/src/REPLICA/fix_neb.h +++ b/src/REPLICA/fix_neb.h @@ -55,3 +55,21 @@ class FixNEB : public Fix { #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: Potential energy ID for fix neb does not exist + +Self-explanatory. + +E: Atom count changed in fix neb + +This is not allowed in a NEB calculation. + +*/ diff --git a/src/REPLICA/neb.h b/src/REPLICA/neb.h index 363396764c..bc88426e4d 100644 --- a/src/REPLICA/neb.h +++ b/src/REPLICA/neb.h @@ -62,3 +62,64 @@ class NEB : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: NEB command before simulation box is defined + +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: Cannot use NEB with a single replica + +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 + +Use the atom_modify command to create an atom map. + +E: NEB requires use of fix neb + +Self-explanatory. + +E: NEB requires damped dynamics minimizer + +Use a different minimization style. + +E: Too many timesteps for NEB + +You must use a number of timesteps that fit in a 32-bit integer +for NEB. + +E: Too many timesteps + +UNDOCUMENTED + +E: Incorrect format in NEB coordinate file + +Self-explanatory. + +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/REPLICA/prd.cpp b/src/REPLICA/prd.cpp index b3f9258fb6..7d43517d3a 100644 --- a/src/REPLICA/prd.cpp +++ b/src/REPLICA/prd.cpp @@ -768,12 +768,12 @@ void PRD::options(int narg, char **arg) maxeval = 50; temp_flag = 0; - char *str = "geom"; + char *str = (char *) "geom"; int n = strlen(str) + 1; loop_setting = new char[n]; strcpy(loop_setting,str); - str = "gaussian"; + str = (char *) "gaussian"; n = strlen(str) + 1; dist_setting = new char[n]; strcpy(dist_setting,str); diff --git a/src/REPLICA/prd.h b/src/REPLICA/prd.h index c060718de6..69c3d38e55 100644 --- a/src/REPLICA/prd.h +++ b/src/REPLICA/prd.h @@ -73,3 +73,71 @@ class PRD : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: PRD command before simulation box is defined + +The prd command cannot be used before a read_data, +read_restart, or create_box command. + +E: Cannot use PRD with multi-processor replicas unless atom map exists + +Use the atom_modify command to create an atom map. + +W: Running PRD with only one replica + +This is allowed, but you will get no parallel speed-up. + +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 t_event in prd command + +Self-explanatory. + +E: PRD nsteps must be multiple of t_event + +Self-explanatory. + +E: PRD t_corr must be multiple of t_event + +Self-explanatory. + +E: Could not find compute ID for PRD + +Self-explanatory. + +W: Resetting reneighboring criteria during PRD + +A PRD simulation requires that neigh_modify settings be delay = 0, +every = 1, check = yes. Since these settings were not in place, +LAMMPS changed them and will restore them to their original values +after the PRD simulation. + +E: Too many timesteps + +UNDOCUMENTED + +E: Cannot use PRD with a time-dependent fix defined + +PRD alters the timestep in ways that will mess up these fixes. + +E: Cannot use PRD with a time-dependent region defined + +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 + +You must use a number of iterations that fit in a 32-bit integer +for minimization. + +*/ diff --git a/src/REPLICA/tad.cpp b/src/REPLICA/tad.cpp index c0ed1d0e7c..fbad8de1f9 100644 --- a/src/REPLICA/tad.cpp +++ b/src/REPLICA/tad.cpp @@ -932,16 +932,16 @@ void TAD::compute_tlo(int ievent) // update first event - char* statstr = "D "; + char* statstr = (char *) "D "; if (ievent == 0) { deltfirst = deltlo; event_first = ievent; - statstr = "DF"; + statstr = (char *) "DF"; } else if (deltlo < deltfirst) { deltfirst = deltlo; event_first = ievent; - statstr = "DF"; + statstr = (char *) "DF"; } // first-replica output about each event diff --git a/src/REPLICA/tad.h b/src/REPLICA/tad.h index 84143f37c2..b9962ad5fa 100644 --- a/src/REPLICA/tad.h +++ b/src/REPLICA/tad.h @@ -86,3 +86,69 @@ class TAD : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: Tad command before simulation box is defined + +Self-explanatory. + +E: Cannot use TAD with a single replica for NEB + +NEB requires multiple replicas. + +E: Can only use TAD with 1-processor replicas for NEB + +This is current restriction for NEB as implemented in LAMMPS. + +E: Cannot use TAD with atom_modify sort enabled for NEB + +This is a current restriction of NEB. + +E: Cannot use TAD unless atom map exists for NEB + +See atom_modify map command to set this. + +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 t_event in tad command + +The value must be greater than 0. + +E: TAD nsteps must be multiple of t_event + +Self-explanatory. + +E: Invalid delta_conf in tad command + +The value must be between 0 and 1 inclusive. + +E: Invalid tmax in tad command + +The value must be greater than 0.0. + +E: Could not find compute ID for TAD + +Self-explanatory. + +W: Resetting reneighboring criteria during TAD + +A TAD simulation requires that neigh_modify settings be delay = 0, +every = 1, check = yes. Since these settings were not in place, +LAMMPS changed them and will restore them to their original values +after the PRD simulation. + +E: Too many timesteps + +UNDOCUMENTED + +E: Too many iterations + +You must use a number of iterations that fit in a 32-bit integer +for minimization. + +*/ diff --git a/src/REPLICA/temper.h b/src/REPLICA/temper.h index 58c3a7aa7e..abda20d76b 100644 --- a/src/REPLICA/temper.h +++ b/src/REPLICA/temper.h @@ -57,3 +57,50 @@ class Temper : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: Must have more than one processor partition to temper + +Cannot use the temper command with only one processor partition. Use +the -partition command-line option. + +E: Temper command before simulation box is defined + +The temper 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: Tempering fix ID is not defined + +The fix ID specified by the temper command does not exist. + +E: Invalid frequency in temper command + +Nevery must be > 0. + +E: Non integer # of swaps in temper command + +Swap frequency in temper command must evenly divide the total # of +timesteps. + +E: Tempering temperature fix is not valid + +The fix specified by the temper command is not one that controls +temperature (nvt or langevin). + +E: Too many timesteps + +UNDOCUMENTED + +E: Tempering could not find thermo_pe compute + +This compute is created by the thermo command. It must have been +explicitly deleted by a uncompute command. + +*/ diff --git a/src/REPLICA/verlet_split.cpp b/src/REPLICA/verlet_split.cpp index 698a39e89b..f07f71433f 100644 --- a/src/REPLICA/verlet_split.cpp +++ b/src/REPLICA/verlet_split.cpp @@ -140,12 +140,15 @@ VerletSplit::VerletSplit(LAMMPS *lmp, int narg, char **arg) : int kspace_proc = bmapall[m]; for (int j = 1; j <= ratio; j++) fprintf(universe->uscreen," %d",bmapall[m+j]); - fprintf(universe->uscreen," %d (",kspace_proc); + fprintf(universe->uscreen," %d",kspace_proc); kspace_proc = bmapall[m]; - for (int j = 1; j <= ratio; j++) - fprintf(universe->uscreen," %d", + for (int j = 1; j <= ratio; j++) { + if (j == 1) fprintf(universe->uscreen," ("); + else fprintf(universe->uscreen," "); + fprintf(universe->uscreen,"%d", universe->uni2orig[bmapall[m+j]]); - fprintf(universe->uscreen," %d)",universe->uni2orig[kspace_proc]); + } + fprintf(universe->uscreen," %d)\n",universe->uni2orig[kspace_proc]); m += ratio + 1; } } @@ -158,12 +161,16 @@ VerletSplit::VerletSplit(LAMMPS *lmp, int narg, char **arg) : int kspace_proc = bmapall[m]; for (int j = 1; j <= ratio; j++) fprintf(universe->ulogfile," %d",bmapall[m+j]); - fprintf(universe->ulogfile," %d (",kspace_proc); + + fprintf(universe->ulogfile," %d",kspace_proc); kspace_proc = bmapall[m]; - for (int j = 1; j <= ratio; j++) - fprintf(universe->ulogfile," %d", + for (int j = 1; j <= ratio; j++) { + if (j == 1) fprintf(universe->ulogfile," ("); + else fprintf(universe->ulogfile," "); + fprintf(universe->ulogfile,"%d", universe->uni2orig[bmapall[m+j]]); - fprintf(universe->ulogfile," %d)",universe->uni2orig[kspace_proc]); + } + fprintf(universe->ulogfile," %d)\n",universe->uni2orig[kspace_proc]); m += ratio + 1; } } diff --git a/src/REPLICA/verlet_split.h b/src/REPLICA/verlet_split.h index 080a6057eb..c75b49d1a4 100644 --- a/src/REPLICA/verlet_split.h +++ b/src/REPLICA/verlet_split.h @@ -52,3 +52,23 @@ class VerletSplit : public Verlet { #endif #endif + +/* ERROR/WARNING messages: + +E: Verlet/split requires 2 partitions + +UNDOCUMENTED + +E: Verlet/split requires Rspace partition size be multiple of Kspace partition size + +UNDOCUMENTED + +E: Verlet/split requires Rspace partition layout be multiple of Kspace partition layout in each dim + +UNDOCUMENTED + +W: No Kspace calculation with verlet/split + +UNDOCUMENTED + +*/ diff --git a/src/SHOCK/fix_append_atoms.cpp b/src/SHOCK/fix_append_atoms.cpp index 39e7a7c091..4a87d616f6 100644 --- a/src/SHOCK/fix_append_atoms.cpp +++ b/src/SHOCK/fix_append_atoms.cpp @@ -394,7 +394,7 @@ void FixAppendAtoms::pre_exchange() nbasis = domain->lattice->nbasis; basistype = new int[nbasis]; for (int i = 0; i < nbasis; i++) basistype[i] = 1; - } else error->all(FLERR,"must define lattice to append_atoms"); + } else error->all(FLERR,"Must define lattice to append_atoms"); double bboxlo[3],bboxhi[3]; diff --git a/src/SHOCK/fix_append_atoms.h b/src/SHOCK/fix_append_atoms.h index 3d101b9212..cdd9428405 100644 --- a/src/SHOCK/fix_append_atoms.h +++ b/src/SHOCK/fix_append_atoms.h @@ -54,3 +54,53 @@ class FixAppendAtoms : public Fix { #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: Only zhi currently implemented for append_atoms + +UNDOCUMENTED + +E: Append boundary must be shrink/minimum + +UNDOCUMENTED + +E: Only zhi currently implemented for append_atom + +UNDOCUMENTED + +E: Bad fix ID in fix append_atoms command + +UNDOCUMENTED + +E: Cannot use append_atoms in periodic dimension + +UNDOCUMENTED + +E: Cannot append atoms to a triclinic box + +UNDOCUMENTED + +E: Use of fix append_atoms with undefined lattice + +UNDOCUMENTED + +E: Fix ID for fix ave/spatial does not exist + +Self-explanatory. + +E: Must define lattice to append_atoms + +UNDOCUMENTED + +U: must define lattice to append_atoms + +UNDOCUMENTED + +*/ diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp index 1ba47ee146..267989f309 100644 --- a/src/SHOCK/fix_msst.cpp +++ b/src/SHOCK/fix_msst.cpp @@ -175,8 +175,8 @@ FixMSST::FixMSST(LAMMPS *lmp, int narg, char **arg) : char **newarg = new char*[3]; newarg[0] = id_temp; - newarg[1] = "all"; - newarg[2] = "temp"; + newarg[1] = (char *) "all"; + newarg[2] = (char *) "temp"; modify->add_compute(3,newarg); delete [] newarg; tflag = 1; @@ -192,8 +192,8 @@ FixMSST::FixMSST(LAMMPS *lmp, int narg, char **arg) : newarg = new char*[4]; newarg[0] = id_press; - newarg[1] = "all"; - newarg[2] = "pressure"; + newarg[1] = (char *) "all"; + newarg[2] = (char *) "pressure"; newarg[3] = id_temp; modify->add_compute(4,newarg); delete [] newarg; diff --git a/src/SHOCK/fix_msst.h b/src/SHOCK/fix_msst.h index 7046b8ac9d..26ce3b1c9f 100644 --- a/src/SHOCK/fix_msst.h +++ b/src/SHOCK/fix_msst.h @@ -104,3 +104,64 @@ class FixMSST : public Fix { #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: Fix msst tscale must satisfy 0 <= tscale < 1 + +Self-explanatory. + +E: Fix msst requires a periodic box + +Self-explanatory. + +E: Cannot use fix msst without per-type mass defined + +Self-explanatory. + +E: Could not find fix msst compute ID + +Self-explanatory. + +E: Fix msst compute ID does not compute temperature + +Self-explanatory. + +E: Fix msst compute ID does not compute pressure + +Self-explanatory. + +E: Fix msst compute ID does not compute potential energy + +Self-explanatory. + +E: Could not find fix_modify temperature ID + +The compute ID for computing temperature does not exist. + +E: Fix_modify temperature ID does not compute temperature + +The compute ID assigned to the fix must compute temperature. + +W: Temperature for MSST is not for group all + +User-assigned temperature to MSST fix does not compute temperature for +all atoms. Since MSST computes a global pressure, the kinetic energy +contribution from the temperature is assumed to also be for all atoms. +Thus the pressure used by MSST could be inaccurate. + +E: Could not find fix_modify pressure ID + +The compute ID for computing pressure does not exist. + +E: Fix_modify pressure ID does not compute pressure + +The compute ID assigned to the fix must compute pressure. + +*/ diff --git a/src/SHOCK/fix_nphug.h b/src/SHOCK/fix_nphug.h index f70ebf632e..0cf9ea0c21 100644 --- a/src/SHOCK/fix_nphug.h +++ b/src/SHOCK/fix_nphug.h @@ -59,3 +59,29 @@ class FixNPHug : public FixNH { #endif #endif + +/* ERROR/WARNING messages: + +E: Invalid argument for fix nphug + +UNDOCUMENTED + +E: Temperature control must be used with fix nphug + +UNDOCUMENTED + +E: Pressure control must be used with fix nphug + +UNDOCUMENTED + +E: Potential energy ID for fix nvt/nph/npt does not exist + +UNDOCUMENTED + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +*/ diff --git a/src/SHOCK/fix_wall_piston.h b/src/SHOCK/fix_wall_piston.h index 46d4cdee68..67d9827a3f 100644 --- a/src/SHOCK/fix_wall_piston.h +++ b/src/SHOCK/fix_wall_piston.h @@ -44,3 +44,37 @@ class FixWallPiston : public Fix { #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: Fix wall/piston command only available at zlo + +UNDOCUMENTED + +E: Must shrink-wrap piston boundary + +UNDOCUMENTED + +E: Illegal fix wall/piston velocity + +UNDOCUMENTED + +E: Cannot use wall in periodic dimension + +Self-explanatory. + +E: Use of fix wall/piston with undefined lattice + +UNDOCUMENTED + +E: NL ramp in wall/piston only implemented in zlo for now + +UNDOCUMENTED + +*/ diff --git a/src/SRD/fix_srd.h b/src/SRD/fix_srd.h index 43d9f7c2e3..a3266ae9f4 100644 --- a/src/SRD/fix_srd.h +++ b/src/SRD/fix_srd.h @@ -251,3 +251,145 @@ class FixSRD : public Fix { #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: Could not find fix srd group ID + +Self-explanatory. + +E: Fix srd requires newton pair on + +Self-explanatory. + +E: Fix srd requires ghost atoms store velocity + +Use the communicate vel yes command to enable this. + +E: Fix SRD no-slip requires atom attribute torque + +This is because the SRD collisions will impart torque to the solute +particles. + +E: Cannot change timestep once fix srd is setup + +This is because various SRD properties depend on the timestep +size. + +E: Cannot use fix wall/srd more than once + +Nor is their a need to since multiple walls can be specified +in one command. + +W: Fix SRD walls overlap but fix srd overlap not set + +You likely want to set this in your input script. + +E: Using fix srd with inconsistent fix deform remap option + +When shearing the box in an SRD simulation, the remap v option for fix +deform needs to be used. + +W: Using fix srd with box deformation but no SRD thermostat + +UNDOCUMENTED + +W: Fix srd SRD moves may trigger frequent reneighboring + +This is because the SRD particles may move long distances. + +E: Fix SRD: bad search bin assignment + +Something has gone wrong in your SRD model; try using more +conservative settings. + +E: Fix SRD: bad stencil bin for big particle + +Something has gone wrong in your SRD model; try using more +conservative settings. + +E: Fix SRD: too many big particles in bin + +Reset the ATOMPERBIN parameter at the top of fix_srd.cpp +to a larger value, and re-compile the code. + +E: Fix SRD: too many walls in bin + +This should not happen unless your system has been setup incorrectly. + +E: Fix SRD: bad bin assignment for SRD advection + +Something has gone wrong in your SRD model; try using more +conservative settings. + +E: SRD particle %d started inside big particle %d on step %ld bounce %d\n + +UNDOCUMENTED + +E: Bad quadratic solve for particle/line collision + +UNDOCUMENTED + +E: Bad quadratic solve for particle/tri collision + +UNDOCUMENTED + +W: Fix srd particle moved outside valid domain + +This may indicate a problem with your simulation parameters. + +E: Big particle in fix srd cannot be point particle + +Big particles must be extended spheriods or ellipsoids. + +E: Cannot use lines with fix srd unless overlap is set + +UNDOCUMENTED + +E: Cannot use tris with fix srd unless overlap is set + +UNDOCUMENTED + +E: Fix srd requires SRD particles all have same mass + +Self-explanatory. + +E: Fewer SRD bins than processors in some dimension + +This is not allowed. Make your SRD bin size smaller. + +E: SRD bins for fix srd are not cubic enough + +The bin shape is not within tolerance of cubic. + +E: SRD bin size for fix srd differs from user request + +Fix SRD had to adjust the bin size to fit the simulation box. + +E: Fix srd lamda must be >= 0.6 of SRD grid size + +This is a requirement for accuracy reasons. + +W: SRD bin shifting turned on due to small lamda + +This is done to try to preserve accuracy. + +W: Fix srd grid size > 1/4 of big particle diameter + +This may cause accuracy problems. + +W: Fix srd viscosity < 0.0 due to low SRD density + +This may cause accuracy problems. + +W: Fix srd particles may move > big particle diameter + +This may cause accuracy problems. + +*/ diff --git a/src/SRD/fix_wall_srd.h b/src/SRD/fix_wall_srd.h index 172451b45f..d3d1eb68c9 100644 --- a/src/SRD/fix_wall_srd.h +++ b/src/SRD/fix_wall_srd.h @@ -57,3 +57,42 @@ class FixWallSRD : public Fix { #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: Wall defined twice in fix wall/srd command + +Self-explanatory. + +E: Cannot use fix wall/srd in periodic dimension + +Self-explanatory. + +E: Cannot use fix wall/srd zlo/zhi for a 2d simulation + +Self-explanatory. + +E: Use of fix wall with undefined lattice + +Must use lattice command with fix wall command if units option is set +to lattice. + +E: Cannot use fix wall/srd without fix srd + +Self-explanatory. + +E: Variable name for fix wall/srd does not exist + +Self-explanatory. + +E: Variable for fix wall/srd is invalid style + +Only equal-style variables can be used. + +*/ diff --git a/src/XTC/dump_xtc.h b/src/XTC/dump_xtc.h index 5b43d2f46a..d6aee90bec 100644 --- a/src/XTC/dump_xtc.h +++ b/src/XTC/dump_xtc.h @@ -61,3 +61,48 @@ class DumpXTC : public Dump { #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: Invalid dump xtc filename + +Filenames used with the dump xtc style cannot be binary or compressed +or cause multiple files to be written. + +E: Too many atoms for dump xtc + +The system size must fit in a 32-bit integer to use this dump +style. + +E: Dump xtc requires sorting by atom ID + +Use the dump_modify sort command to enable this. + +E: Cannot set dump_modify flush for dump xtc + +Self-explanatory. + +E: Cannot use variable every setting for dump xtc + +The format of this file requires snapshots at regular intervals. + +E: Cannot change dump_modify every for dump xtc + +The frequency of writing dump xtc snapshots cannot be changed. + +E: Cannot open dump file + +The output file for the dump command cannot be opened. Check that the +path and name are correct. + +E: Too big a timestep for dump xtc + +The timestep must fit in a 32-bit integer to use this dump style. + +*/ diff --git a/src/angle.h b/src/angle.h index 95a35a5a5a..948ee071c3 100644 --- a/src/angle.h +++ b/src/angle.h @@ -55,3 +55,17 @@ class Angle : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Angle coeffs are not set + +No angle coefficients have been assigned in the data file or via the +angle_coeff command. + +E: All angle coeffs are not set + +All angle coefficients must be set in the data file or by the +angle_coeff command before running a simulation. + +*/ diff --git a/src/atom.h b/src/atom.h index 98cd6b83c4..6ddd280f01 100644 --- a/src/atom.h +++ b/src/atom.h @@ -229,3 +229,139 @@ class Atom : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Invalid atom style + +The choice of atom style is unknown. + +E: Could not find atom_modify first group ID + +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: Atom_modify map command after simulation box is defined + +The atom_modify map command cannot be used after a read_data, +read_restart, or create_box command. + +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 +the atom style. + +E: Incorrect velocity format in data file + +Each atom style defines a format for the Velocity section +of the data file. The read-in lines do not match. + +E: Invalid atom ID in Velocities section of data file + +Atom IDs must be positive integers and within range of defined +atoms. + +E: Incorrect bonus data format in data file + +UNDOCUMENTED + +E: Invalid atom ID in Bonus section of data file + +UNDOCUMENTED + +E: Invalid atom ID in Bonds section of data file + +Atom IDs must be positive integers and within range of defined +atoms. + +E: Invalid bond type in Bonds section of data file + +Bond type must be positive integer and within range of specified bond +types. + +E: Invalid atom ID in Angles section of data file + +Atom IDs must be positive integers and within range of defined +atoms. + +E: Invalid angle type in Angles section of data file + +Angle type must be positive integer and within range of specified angle +types. + +E: Invalid atom ID in Dihedrals section of data file + +Atom IDs must be positive integers and within range of defined +atoms. + +E: Invalid dihedral type in Dihedrals section of data file + +Dihedral type must be positive integer and within range of specified +dihedral types. + +E: Invalid atom ID in Impropers section of data file + +Atom IDs must be positive integers and within range of defined +atoms. + +E: Invalid improper type in Impropers section of data file + +Improper type must be positive integer and within range of specified +improper types. + +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: Atom sort did not operate correctly + +This is an internal LAMMPS error. Please report it to the +developers. + +E: Atom sorting has bin size = 0.0 + +The neighbor cutoff is being used as the bin size, but it is zero. +Thus you must explicitly list a bin size in the atom_modify sort +command or turn off sorting. + +E: Too many atom sorting bins + +This is likely due to an immense simulation box that has blown up +to a large size. + +*/ diff --git a/src/atom_vec.h b/src/atom_vec.h index 35cae37bb6..f07e9e8e60 100644 --- a/src/atom_vec.h +++ b/src/atom_vec.h @@ -95,3 +95,6 @@ class AtomVec : protected Pointers { } #endif +/* ERROR/WARNING messages: + +*/ diff --git a/src/atom_vec_atomic.h b/src/atom_vec_atomic.h index 34fb3779a7..4503b50a74 100644 --- a/src/atom_vec_atomic.h +++ b/src/atom_vec_atomic.h @@ -59,3 +59,20 @@ class AtomVecAtomic : public AtomVec { #endif #endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ diff --git a/src/atom_vec_charge.h b/src/atom_vec_charge.h index eb9fb91054..d2b6b75189 100644 --- a/src/atom_vec_charge.h +++ b/src/atom_vec_charge.h @@ -63,3 +63,20 @@ class AtomVecCharge : public AtomVec { #endif #endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ diff --git a/src/atom_vec_ellipsoid.h b/src/atom_vec_ellipsoid.h index 0020eb5f28..36244ad815 100755 --- a/src/atom_vec_ellipsoid.h +++ b/src/atom_vec_ellipsoid.h @@ -92,3 +92,32 @@ class AtomVecEllipsoid : public AtomVec { #endif #endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +E: Invalid density in Atoms section of data file + +Density value cannot be <= 0.0. + +E: Assigning ellipsoid parameters to non-ellipsoid atom + +UNDOCUMENTED + +E: Invalid shape in Ellipsoids section of data file + +UNDOCUMENTED + +*/ diff --git a/src/atom_vec_hybrid.h b/src/atom_vec_hybrid.h index 8d157b8aba..4f2f2d1851 100644 --- a/src/atom_vec_hybrid.h +++ b/src/atom_vec_hybrid.h @@ -68,3 +68,34 @@ class AtomVecHybrid : public AtomVec { #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: Atom style hybrid cannot use same atom style twice + +Self-explanatory. + +E: Atom style hybrid cannot have hybrid as an argument + +Self-explanatory. + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ diff --git a/src/atom_vec_line.h b/src/atom_vec_line.h index 3dd6d6e37c..ca35e9be46 100644 --- a/src/atom_vec_line.h +++ b/src/atom_vec_line.h @@ -94,3 +94,44 @@ class AtomVecLine : public AtomVec { #endif #endif + +/* ERROR/WARNING messages: + +E: Atom_style line can only be used in 2d simulations + +UNDOCUMENTED + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +E: Invalid density in Atoms section of data file + +Density value cannot be <= 0.0. + +E: Assigning line parameters to non-line atom + +UNDOCUMENTED + +E: Inconsistent line segment in data file + +UNDOCUMENTED + +E: BAD VECLINE PTRS: %s: %d %d: %d\n + +UNDOCUMENTED + +E: BAD VECLINE COUNT: %s: %d %d: %d %d\n + +UNDOCUMENTED + +*/ diff --git a/src/atom_vec_sphere.h b/src/atom_vec_sphere.h index 78357b7d1a..1df8aaa2da 100644 --- a/src/atom_vec_sphere.h +++ b/src/atom_vec_sphere.h @@ -72,3 +72,28 @@ class AtomVecSphere : public AtomVec { #endif #endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +E: Invalid radius in Atoms section of data file + +Radius must be >= 0.0. + +E: Invalid density in Atoms section of data file + +Density value cannot be <= 0.0. + +*/ diff --git a/src/atom_vec_tri.h b/src/atom_vec_tri.h index 33f3e9cd6e..61368404e1 100644 --- a/src/atom_vec_tri.h +++ b/src/atom_vec_tri.h @@ -95,3 +95,44 @@ class AtomVecTri : public AtomVec { #endif #endif + +/* ERROR/WARNING messages: + +E: Atom_style tri can only be used in 3d simulations + +UNDOCUMENTED + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +E: Invalid density in Atoms section of data file + +Density value cannot be <= 0.0. + +E: Assigning tri parameters to non-tri atom + +UNDOCUMENTED + +E: Invalid shape in Triangles section of data file + +UNDOCUMENTED + +E: Inconsistent triangle in data file + +UNDOCUMENTED + +E: Insufficient Jacobi rotations for triangle + +UNDOCUMENTED + +*/ diff --git a/src/bond.h b/src/bond.h index 5ba822f52a..8c72d19e8e 100644 --- a/src/bond.h +++ b/src/bond.h @@ -54,3 +54,17 @@ class Bond : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Bond coeffs are not set + +No bond coefficients have been assigned in the data file or via the +bond_coeff command. + +E: All bond coeffs are not set + +All bond coefficients must be set in the data file or by the +bond_coeff command before running a simulation. + +*/ diff --git a/src/bond_hybrid.h b/src/bond_hybrid.h index 6c607ec6c4..058524161e 100644 --- a/src/bond_hybrid.h +++ b/src/bond_hybrid.h @@ -59,3 +59,39 @@ class BondHybrid : public Bond { #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: Bond style hybrid cannot use same pair style twice + +Self-explanatory. + +E: Bond style hybrid cannot have hybrid as an argument + +Self-explanatory. + +E: Bond style hybrid cannot have none as an argument + +Self-explanatory. + +E: Bond coeff for hybrid has invalid style + +Bond style hybrid uses another bond style as one of its coefficients. +The bond style used in the bond_coeff command or read from a restart +file is not recognized. + +E: Invoked bond equil distance on bond style none + +Self-explanatory. + +E: Invoked bond single on bond style none + +Self-explanatory. + +*/ diff --git a/src/change_box.h b/src/change_box.h index eb0c7f4e88..9399dcad8e 100644 --- a/src/change_box.h +++ b/src/change_box.h @@ -34,3 +34,35 @@ class ChangeBox : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: Change_box command before simulation box is defined + +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: Change_box operation is invalid + +Cannot change orthogonal box to orthogonal or a triclinic box to +triclinic. + +E: Cannot change box to orthogonal when tilt is non-zero + +Self-explanatory + +E: Cannot change box with dumps defined + +Self-explanatory. + +E: Cannot change box with certain fixes defined + +The change_box command cannot be used when fix ave/spatial or +fix/deform are defined . + +*/ diff --git a/src/comm.cpp b/src/comm.cpp index e6c74f1098..73a1ac3d03 100644 --- a/src/comm.cpp +++ b/src/comm.cpp @@ -214,6 +214,8 @@ void Comm::set_proc_grid() pmap->cart_map(1,procgrid,ncores,coregrid,myloc,procneigh,grid2proc); else if (mapflag == XYZ) pmap->xyz_map(xyz,procgrid,ncores,coregrid,myloc,procneigh,grid2proc); + + // printf("AAA %d: %d %d: %d %d: %d %d\n",); } else if (gridflag == NUMA) { pmap->numa_map(0,coregrid,myloc,procneigh,grid2proc); @@ -1371,13 +1373,13 @@ void Comm::set_processors(int narg, char **arg) if (iarg+6 > narg) error->all(FLERR,"Illegal processors command"); gridflag = TWOLEVEL; - ncores = atoi(arg[2]); - if (strcmp(arg[3],"*") == 0) user_coregrid[0] = 0; - else user_coregrid[0] = atoi(arg[3]); - if (strcmp(arg[4],"*") == 0) user_coregrid[1] = 0; - else user_coregrid[1] = atoi(arg[4]); - if (strcmp(arg[5],"*") == 0) user_coregrid[2] = 0; - else user_coregrid[2] = atoi(arg[5]); + ncores = atoi(arg[iarg+2]); + if (strcmp(arg[iarg+3],"*") == 0) user_coregrid[0] = 0; + else user_coregrid[0] = atoi(arg[iarg+3]); + if (strcmp(arg[iarg+4],"*") == 0) user_coregrid[1] = 0; + else user_coregrid[1] = atoi(arg[iarg+4]); + if (strcmp(arg[iarg+5],"*") == 0) user_coregrid[2] = 0; + else user_coregrid[2] = atoi(arg[iarg+5]); if (ncores <= 0 || user_coregrid[0] < 0 || user_coregrid[1] < 0 || user_coregrid[2] < 0) @@ -1392,7 +1394,7 @@ void Comm::set_processors(int narg, char **arg) gridflag = CUSTOM; delete [] customfile; int n = strlen(arg[iarg+2]) + 1; - customfile = new char(n); + customfile = new char[n]; strcpy(customfile,arg[iarg+2]); iarg += 1; @@ -1454,7 +1456,7 @@ void Comm::set_processors(int narg, char **arg) if (iarg+2 > narg) error->all(FLERR,"Illegal processors command"); delete [] outfile; int n = strlen(arg[iarg+1]) + 1; - outfile = new char(n); + outfile = new char[n]; strcpy(outfile,arg[iarg+1]); iarg += 2; diff --git a/src/comm.h b/src/comm.h index 4ab8d18422..55633db9b9 100644 --- a/src/comm.h +++ b/src/comm.h @@ -118,3 +118,58 @@ class Comm : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Bad grid of processors + +The 3d grid of processors defined by the processors command does not +match the number of processors LAMMPS is being run on. + +E: Processor count in z must be 1 for 2d simulation + +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: Invalid group in communicate command + +Self-explanatory. + +E: Communicate group != atom_modify first group + +Self-explanatory. + +E: Invalid cutoff in communicate command + +Specified cutoff must be >= 0.0. + +E: Cannot use processors part command without using partitions + +UNDOCUMENTED + +E: Invalid partitions in processors part command + +UNDOCUMENTED + +E: Sending partition in processors part command is already a sender + +UNDOCUMENTED + +E: Receiving partition in processors part command is already a receiver + +UNDOCUMENTED + +E: Processors grid numa and map style are incompatible + +UNDOCUMENTED + +E: Processors part option and grid style are incompatible + +UNDOCUMENTED + +*/ diff --git a/src/compute.cpp b/src/compute.cpp index 5b8dc93f2a..b33fe7595e 100644 --- a/src/compute.cpp +++ b/src/compute.cpp @@ -44,7 +44,8 @@ Compute::Compute(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) for (int i = 0; i < n-1; i++) if (!isalnum(id[i]) && id[i] != '_') - error->all(FLERR,"Compute ID must be alphanumeric or underscore characters"); + error->all(FLERR, + "Compute ID must be alphanumeric or underscore characters"); igroup = group->find(arg[1]); if (igroup == -1) error->all(FLERR,"Could not find compute group ID"); @@ -135,9 +136,10 @@ void Compute::reset_extra_dof() /* ---------------------------------------------------------------------- */ -void Compute::reset_extra_compute_fix(char *) +void Compute::reset_extra_compute_fix(const char *) { - error->all(FLERR,"Compute does not allow an extra compute or fix to be reset"); + error->all(FLERR, + "Compute does not allow an extra compute or fix to be reset"); } /* ---------------------------------------------------------------------- diff --git a/src/compute.h b/src/compute.h index b0f9709df4..e8f185ee24 100644 --- a/src/compute.h +++ b/src/compute.h @@ -103,7 +103,7 @@ class Compute : protected Pointers { virtual void restore_bias(int, double *) {} virtual void restore_bias_all() {} - virtual void reset_extra_compute_fix(char *); + virtual void reset_extra_compute_fix(const char *); void addstep(bigint); int matchstep(bigint); @@ -132,3 +132,38 @@ class Compute : protected Pointers { } #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: Compute ID must be alphanumeric or underscore characters + +Self-explanatory. + +E: Could not find compute group ID + +Self-explanatory. + +E: Compute does not allow an extra compute or fix to be reset + +This is an internal LAMMPS error. Please report it to the +developers. + +W: Atom with molecule ID = 0 included in compute molecule group + +The group used in a compute command that operates on moleclues +includes atoms with no molecule ID. This is probably not what you +want. + +W: One or more compute molecules has atoms not in group + +The group used in a compute command that operates on moleclues does +not include all the atoms in some molecules. This is probably not +what you want. + +*/ diff --git a/src/compute_angle_local.h b/src/compute_angle_local.h index 0c3ece25da..77858a418d 100644 --- a/src/compute_angle_local.h +++ b/src/compute_angle_local.h @@ -48,3 +48,25 @@ class ComputeAngleLocal : public Compute { #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: Compute angle/local used when angles are not allowed + +The atom style does not support angles. + +E: Invalid keyword in compute angle/local command + +Self-explanatory. + +E: No angle style is defined for compute angle/local + +Self-explanatory. + +*/ diff --git a/src/compute_atom_molecule.h b/src/compute_atom_molecule.h index 39acb6a5da..7e87ca7a2a 100644 --- a/src/compute_atom_molecule.h +++ b/src/compute_atom_molecule.h @@ -53,3 +53,74 @@ class ComputeAtomMolecule : public Compute { #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: Compute atom/molecule requires molecular atom style + +Self-explanatory. + +E: Compute ID for compute atom/molecule does not exist + +Self-explanatory. + +E: Compute atom/molecule compute does not calculate per-atom values + +Self-explanatory. + +E: Compute atom/molecule compute does not calculate a per-atom vector + +Self-explanatory. + +E: Compute atom/molecule compute does not calculate a per-atom array + +Self-explanatory. + +E: Compute atom/molecule compute array is accessed out-of-range + +Self-explanatory. + +E: Fix ID for compute atom/molecule does not exist + +Self-explanatory. + +E: Compute atom/molecule fix does not calculate per-atom values + +Self-explanatory. + +E: Compute atom/molecule fix does not calculate a per-atom vector + +Self-explanatory. + +E: Compute atom/molecule fix does not calculate a per-atom array + +Self-explanatory. + +E: Compute atom/molecule fix array is accessed out-of-range + +Self-explanatory. + +E: Variable name for compute atom/molecule does not exist + +Self-explanatory. + +E: Compute atom/molecule variable is not atom-style variable + +Self-explanatory. + +E: Molecule count changed in compute atom/molecule + +Number of molecules must remain constant over time. + +E: Fix used in compute atom/molecule not computed at compatible time + +The fix must produce per-atom quantities on timesteps that the compute +needs them. + +*/ diff --git a/src/compute_bond_local.h b/src/compute_bond_local.h index be2724f08a..902cd6bac2 100644 --- a/src/compute_bond_local.h +++ b/src/compute_bond_local.h @@ -48,3 +48,25 @@ class ComputeBondLocal : public Compute { #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: Compute bond/local used when bonds are not allowed + +The atom style does not support bonds. + +E: Invalid keyword in compute bond/local command + +Self-explanatory. + +E: No bond style is defined for compute bond/local + +Self-explanatory. + +*/ diff --git a/src/compute_centro_atom.h b/src/compute_centro_atom.h index 44553aec65..51a9a19211 100644 --- a/src/compute_centro_atom.h +++ b/src/compute_centro_atom.h @@ -48,3 +48,22 @@ class ComputeCentroAtom : public Compute { #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: Compute centro/atom requires a pair style be defined + +This is because the computation of the centro-symmetry values +uses a pairwise neighbor list. + +W: More than one compute centro/atom + +It is not efficient to use compute centro/atom more than once. + +*/ diff --git a/src/compute_cluster_atom.h b/src/compute_cluster_atom.h index 4b9dd61c98..510d9bf126 100644 --- a/src/compute_cluster_atom.h +++ b/src/compute_cluster_atom.h @@ -46,3 +46,30 @@ class ComputeClusterAtom : public Compute { #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: Cannot use compute cluster/atom unless atoms have IDs + +Atom IDs are used to identify clusters. + +E: Compute cluster/atom requires a pair style be defined + +This is so that the pair style defines a cutoff distance which +is used to find clusters. + +E: Compute cluster/atom cutoff is longer than pairwise cutoff + +Cannot identify clusters beyond cutoff. + +W: More than one compute cluster/atom + +It is not efficient to use compute cluster/atom more than once. + +*/ diff --git a/src/compute_cna_atom.h b/src/compute_cna_atom.h index a9876f42fd..3913480dca 100644 --- a/src/compute_cna_atom.h +++ b/src/compute_cna_atom.h @@ -46,3 +46,40 @@ class ComputeCNAAtom : public Compute { #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: Compute cna/atom requires a pair style be defined + +Self-explantory. + +E: Compute cna/atom cutoff is longer than pairwise cutoff + +Self-explantory. + +W: Compute cna/atom cutoff may be too large to find ghost atom neighbors + +The neighbor cutoff used may not encompass enough ghost atoms +to perform this operation correctly. + +W: More than one compute cna/atom defined + +It is not efficient to use compute cna/atom more than once. + +W: Too many neighbors in CNA for %d atoms + +More than the maximum # of neighbors was found multiple times. This +was unexpected. + +W: Too many common neighbors in CNA %d times + +More than the maximum # of neighbors was found multiple times. This +was unexpected. + +*/ diff --git a/src/compute_com.h b/src/compute_com.h index 476e599cf7..7f4cb82a95 100644 --- a/src/compute_com.h +++ b/src/compute_com.h @@ -39,3 +39,13 @@ class ComputeCOM : public Compute { #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. + +*/ diff --git a/src/compute_com_molecule.h b/src/compute_com_molecule.h index 4e6220d603..80dee03030 100644 --- a/src/compute_com_molecule.h +++ b/src/compute_com_molecule.h @@ -44,3 +44,21 @@ class ComputeCOMMolecule : public Compute { #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: Compute com/molecule requires molecular atom style + +Self-explanatory. + +E: Molecule count changed in compute com/molecule + +Number of molecules must remain constant over time. + +*/ diff --git a/src/compute_coord_atom.h b/src/compute_coord_atom.h index 82d89961dc..b9b7af64c3 100644 --- a/src/compute_coord_atom.h +++ b/src/compute_coord_atom.h @@ -44,3 +44,26 @@ class ComputeCoordAtom : public Compute { #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: Compute coord/atom requires a pair style be defined + +Self-explantory. + +E: Compute coord/atom cutoff is longer than pairwise cutoff + +Cannot compute coordination at distances longer than the pair cutoff, +since those atoms are not in the neighbor list. + +W: More than one compute coord/atom + +It is not efficient to use compute coord/atom more than once. + +*/ diff --git a/src/compute_dihedral_local.h b/src/compute_dihedral_local.h index 2683cc4776..3aaadb154a 100644 --- a/src/compute_dihedral_local.h +++ b/src/compute_dihedral_local.h @@ -48,3 +48,25 @@ class ComputeDihedralLocal : public Compute { #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: Compute dihedral/local used when dihedrals are not allowed + +The atom style does not support dihedrals. + +E: Invalid keyword in compute dihedral/local command + +Self-explanatory. + +E: No dihedral style is defined for compute dihedral/local + +Self-explanatory. + +*/ diff --git a/src/compute_displace_atom.h b/src/compute_displace_atom.h index 7f43047b13..ba8c8b8f04 100644 --- a/src/compute_displace_atom.h +++ b/src/compute_displace_atom.h @@ -43,3 +43,17 @@ class ComputeDisplaceAtom : public Compute { #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: Could not find compute displace/atom fix ID + +Self-explanatory. + +*/ diff --git a/src/compute_erotate_sphere.h b/src/compute_erotate_sphere.h index 7c9d7dd4f0..ffb5c683df 100644 --- a/src/compute_erotate_sphere.h +++ b/src/compute_erotate_sphere.h @@ -39,3 +39,17 @@ class ComputeERotateSphere : public Compute { #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: Compute erotate/sphere requires atom style sphere + +UNDOCUMENTED + +*/ diff --git a/src/compute_group_group.h b/src/compute_group_group.h index a3e76407e4..cddcdda298 100644 --- a/src/compute_group_group.h +++ b/src/compute_group_group.h @@ -47,3 +47,26 @@ class ComputeGroupGroup : public Compute { #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: Compute group/group group ID does not exist + +Self-explanatory. + +E: No pair style defined for compute group/group + +Cannot calculate group interactions without a pair style defined. + +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. + +*/ diff --git a/src/compute_gyration.h b/src/compute_gyration.h index d24a889141..9ecab47eef 100644 --- a/src/compute_gyration.h +++ b/src/compute_gyration.h @@ -39,3 +39,13 @@ class ComputeGyration : public Compute { #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. + +*/ diff --git a/src/compute_gyration_molecule.h b/src/compute_gyration_molecule.h index ae720048e4..952feb2110 100644 --- a/src/compute_gyration_molecule.h +++ b/src/compute_gyration_molecule.h @@ -45,3 +45,21 @@ class ComputeGyrationMolecule : public Compute { #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: Compute gyration/molecule requires molecular atom style + +Self-explanatory. + +E: Molecule count changed in compute gyration/molecule + +Number of molecules must remain constant over time. + +*/ diff --git a/src/compute_heat_flux.h b/src/compute_heat_flux.h index 2994b1e9a9..26c5a9e778 100644 --- a/src/compute_heat_flux.h +++ b/src/compute_heat_flux.h @@ -40,3 +40,29 @@ class ComputeHeatFlux : public Compute { #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: Could not find compute heat/flux compute ID + +Self-explanatory. + +E: Compute heat/flux compute ID does not compute ke/atom + +Self-explanatory. + +E: Compute heat/flux compute ID does not compute pe/atom + +Self-explanatory. + +E: Compute heat/flux compute ID does not compute stress/atom + +Self-explanatory. + +*/ diff --git a/src/compute_improper_local.h b/src/compute_improper_local.h index fa97afc715..60028bdb84 100644 --- a/src/compute_improper_local.h +++ b/src/compute_improper_local.h @@ -48,3 +48,25 @@ class ComputeImproperLocal : public Compute { #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: Compute improper/local used when impropers are not allowed + +The atom style does not support impropers. + +E: Invalid keyword in compute improper/local command + +Self-explanatory. + +E: No improper style is defined for compute improper/local + +Self-explanatory. + +*/ diff --git a/src/compute_ke.h b/src/compute_ke.h index 188debb3c3..7bb4b4cfa5 100644 --- a/src/compute_ke.h +++ b/src/compute_ke.h @@ -38,3 +38,13 @@ class ComputeKE : public Compute { #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. + +*/ diff --git a/src/compute_ke_atom.h b/src/compute_ke_atom.h index 7057dc33ec..9a1265402b 100644 --- a/src/compute_ke_atom.h +++ b/src/compute_ke_atom.h @@ -41,3 +41,17 @@ class ComputeKEAtom : public Compute { #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. + +W: More than one compute ke/atom + +It is not efficient to use compute ke/atom more than once. + +*/ diff --git a/src/compute_msd.h b/src/compute_msd.h index b93511abe5..f4cc93d502 100644 --- a/src/compute_msd.h +++ b/src/compute_msd.h @@ -42,3 +42,17 @@ class ComputeMSD : public Compute { #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: Could not find compute msd fix ID + +Self-explanatory. + +*/ diff --git a/src/compute_msd_molecule.h b/src/compute_msd_molecule.h index a31e0e6141..3c1a59f6e2 100644 --- a/src/compute_msd_molecule.h +++ b/src/compute_msd_molecule.h @@ -46,3 +46,21 @@ class ComputeMSDMolecule : public Compute { #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: Compute msd/molecule requires molecular atom style + +Self-explanatory. + +E: Molecule count changed in compute msd/molecule + +Number of molecules must remain constant over time. + +*/ diff --git a/src/compute_pair.h b/src/compute_pair.h index cf0e955ad9..ff37eb6e04 100644 --- a/src/compute_pair.h +++ b/src/compute_pair.h @@ -43,3 +43,27 @@ class ComputePair : public Compute { #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: Compute pair must use group all + +Pair styles accumlate energy on all atoms. + +E: Unrecognized pair style in compute pair command + +Self-explanatory. + +E: Energy was not tallied on needed timestep + +You are using a thermo keyword that requires potentials to +have tallied energy, but they didn't on this timestep. See the +variable doc page for ideas on how to make this work. + +*/ diff --git a/src/compute_pair_local.h b/src/compute_pair_local.h index aaa8cdf4c9..bf399002d7 100644 --- a/src/compute_pair_local.h +++ b/src/compute_pair_local.h @@ -55,3 +55,30 @@ class ComputePairLocal : public Compute { #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: Invalid keyword in compute pair/local command + +Self-explanatory. + +E: No pair style is defined for compute pair/local + +Self-explanatory. + +E: Pair style does not support compute pair/local + +The pair style does not have a single() function, so it can +not be invoked by fix bond/swap. + +E: Pair style does not have single field requested by compute pair/local + +UNDOCUMENTED + +*/ diff --git a/src/compute_pe.h b/src/compute_pe.h index 47162d084e..e4a45a485c 100644 --- a/src/compute_pe.h +++ b/src/compute_pe.h @@ -39,3 +39,24 @@ class ComputePE : public Compute { #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: Compute pe must use group all + +Energies computed by potentials (pair, bond, etc) are computed on all +atoms. + +E: Energy was not tallied on needed timestep + +You are using a thermo keyword that requires potentials to +have tallied energy, but they didn't on this timestep. See the +variable doc page for ideas on how to make this work. + +*/ diff --git a/src/compute_pe_atom.h b/src/compute_pe_atom.h index c53eeaca82..f4990a439a 100755 --- a/src/compute_pe_atom.h +++ b/src/compute_pe_atom.h @@ -44,3 +44,19 @@ class ComputePEAtom : public Compute { #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: Per-atom energy was not tallied on needed timestep + +You are using a thermo keyword that requires potentials to +have tallied energy, but they didn't on this timestep. See the +variable doc page for ideas on how to make this work. + +*/ diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp index edd6910cce..5f981db3cc 100644 --- a/src/compute_pressure.cpp +++ b/src/compute_pressure.cpp @@ -277,7 +277,7 @@ void ComputePressure::virial_compute(int n, int ndiag) /* ---------------------------------------------------------------------- */ -void ComputePressure::reset_extra_compute_fix(char *id_new) +void ComputePressure::reset_extra_compute_fix(const char *id_new) { delete [] id_temp; int n = strlen(id_new) + 1; diff --git a/src/compute_pressure.h b/src/compute_pressure.h index cab96ae619..ab59481141 100644 --- a/src/compute_pressure.h +++ b/src/compute_pressure.h @@ -31,7 +31,7 @@ class ComputePressure : public Compute { void init(); double compute_scalar(); void compute_vector(); - void reset_extra_compute_fix(char *); + void reset_extra_compute_fix(const char *); protected: double boltz,nktv2p,inv_volume; @@ -51,3 +51,33 @@ class ComputePressure : public Compute { #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: Compute pressure must use group all + +Virial contributions computed by potentials (pair, bond, etc) are +computed on all atoms. + +E: Could not find compute pressure temperature ID + +The compute ID for calculating temperature does not exist. + +E: Compute pressure temperature ID does not compute temperature + +The compute ID assigned to a pressure computation must compute +temperature. + +E: Virial was not tallied on needed timestep + +You are using a thermo keyword that requires potentials to +have tallied the virial, but they didn't on this timestep. See the +variable doc page for ideas on how to make this work. + +*/ diff --git a/src/compute_property_atom.h b/src/compute_property_atom.h index 8f675b6204..41f17b46f5 100644 --- a/src/compute_property_atom.h +++ b/src/compute_property_atom.h @@ -124,3 +124,21 @@ class ComputePropertyAtom : public Compute { #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: Compute property/atom for atom property that isn't allocated + +Self-explanatory. + +E: Invalid keyword in compute property/atom command + +Self-explanatory. + +*/ diff --git a/src/compute_property_local.h b/src/compute_property_local.h index 7517c674bc..d7a2d6a612 100644 --- a/src/compute_property_local.h +++ b/src/compute_property_local.h @@ -85,3 +85,35 @@ class ComputePropertyLocal : public Compute { #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: Compute property/local cannot use these inputs together + +Only inputs that generate the same number of datums can be used +togther. E.g. bond and angle quantities cannot be mixed. + +E: Invalid keyword in compute property/local command + +Self-explanatory. + +E: Compute property/local for property that isn't allocated + +Self-explanatory. + +E: No pair style is defined for compute property/local + +Self-explanatory. + +E: Pair style does not support compute property/local + +The pair style does not have a single() function, so it can +not be invoked by fix bond/swap. + +*/ diff --git a/src/compute_property_molecule.h b/src/compute_property_molecule.h index 4317c67f6b..9c79e93bc8 100644 --- a/src/compute_property_molecule.h +++ b/src/compute_property_molecule.h @@ -50,3 +50,25 @@ class ComputePropertyMolecule : public Compute { #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: Compute property/molecule requires molecular atom style + +Self-explanatory. + +E: Invalid keyword in compute property/molecule command + +Self-explanatory. + +E: Molecule count changed in compute property/molecule + +Number of molecules must remain constant over time. + +*/ diff --git a/src/compute_rdf.h b/src/compute_rdf.h index 03f74621cb..5255abdc52 100644 --- a/src/compute_rdf.h +++ b/src/compute_rdf.h @@ -54,3 +54,17 @@ class ComputeRDF : public Compute { #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: Compute rdf requires a pair style be defined + +Self-explanatory. + +*/ diff --git a/src/compute_reduce.h b/src/compute_reduce.h index 4cf8ee513b..6fcded7e38 100644 --- a/src/compute_reduce.h +++ b/src/compute_reduce.h @@ -61,3 +61,94 @@ class ComputeReduce : public Compute { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Region ID for compute reduce/region does not exist + +Self-explanatory. + +E: Compute reduce replace requires min or max mode + +Self-explanatory. + +E: Invalid replace values in compute reduce + +Self-explanatory. + +E: Compute ID for compute reduce does not exist + +Self-explanatory. + +E: Compute reduce compute does not calculate a per-atom vector + +Self-explanatory. + +E: Compute reduce compute does not calculate a per-atom array + +Self-explanatory. + +E: Compute reduce compute array is accessed out-of-range + +Self-explanatory. + +E: Compute reduce compute does not calculate a local vector + +Self-explanatory. + +E: Compute reduce compute does not calculate a local array + +Self-explanatory. + +E: Compute reduce compute calculates global values + +A compute that calculates peratom or local values is required. + +E: Fix ID for compute reduce does not exist + +Self-explanatory. + +E: Compute reduce fix does not calculate a per-atom vector + +Self-explanatory. + +E: Compute reduce fix does not calculate a per-atom array + +Self-explanatory. + +E: Compute reduce fix array is accessed out-of-range + +Self-explanatory. + +E: Compute reduce fix does not calculate a local vector + +Self-explanatory. + +E: Compute reduce fix does not calculate a local array + +Self-explanatory. + +E: Compute reduce fix calculates global values + +A fix that calculates peratom or local values is required. + +E: Variable name for compute reduce does not exist + +Self-explanatory. + +E: Compute reduce variable is not atom-style variable + +Self-explanatory. + +E: Fix used in compute reduce not computed at compatible time + +Fixes generate their values on specific timesteps. Compute sum is +requesting a value on a non-allowed timestep. + +*/ diff --git a/src/compute_reduce_region.h b/src/compute_reduce_region.h index 37abb3ea92..d57a20d05a 100644 --- a/src/compute_reduce_region.h +++ b/src/compute_reduce_region.h @@ -38,3 +38,12 @@ class ComputeReduceRegion : public ComputeReduce { #endif #endif + +/* ERROR/WARNING messages: + +E: Fix used in compute reduce not computed at compatible time + +Fixes generate their values on specific timesteps. Compute sum is +requesting a value on a non-allowed timestep. + +*/ diff --git a/src/compute_slice.h b/src/compute_slice.h index e80cb71397..3acd5c9662 100644 --- a/src/compute_slice.h +++ b/src/compute_slice.h @@ -45,3 +45,65 @@ class ComputeSlice : public Compute { #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: Compute ID for compute slice does not exist + +UNDOCUMENTED + +E: Compute slice compute does not calculate a global array + +UNDOCUMENTED + +E: Compute slice compute vector is accessed out-of-range + +UNDOCUMENTED + +E: Compute slice compute does not calculate a global vector + +UNDOCUMENTED + +E: Compute slice compute array is accessed out-of-range + +UNDOCUMENTED + +E: Compute slice compute does not calculate global vector or array + +UNDOCUMENTED + +E: Fix ID for compute slice does not exist + +UNDOCUMENTED + +E: Compute slice fix does not calculate a global array + +UNDOCUMENTED + +E: Compute slice fix vector is accessed out-of-range + +UNDOCUMENTED + +E: Compute slice fix does not calculate a global vector + +UNDOCUMENTED + +E: Compute slice fix array is accessed out-of-range + +UNDOCUMENTED + +E: Compute slice fix does not calculate global vector or array + +UNDOCUMENTED + +E: Fix used in compute slice not computed at compatible time + +UNDOCUMENTED + +*/ diff --git a/src/compute_stress_atom.h b/src/compute_stress_atom.h index f988a28037..641fe38406 100644 --- a/src/compute_stress_atom.h +++ b/src/compute_stress_atom.h @@ -44,3 +44,19 @@ class ComputeStressAtom : public Compute { #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: Per-atom virial was not tallied on needed timestep + +You are using a thermo keyword that requires potentials to have +tallied the virial, but they didn't on this timestep. See the +variable doc page for ideas on how to make this work. + +*/ diff --git a/src/compute_temp.h b/src/compute_temp.h index 3d3c030b67..7e201f8712 100644 --- a/src/compute_temp.h +++ b/src/compute_temp.h @@ -43,3 +43,13 @@ class ComputeTemp : public Compute { #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. + +*/ diff --git a/src/compute_temp_com.h b/src/compute_temp_com.h index 65ba19e72a..364ed57d9f 100644 --- a/src/compute_temp_com.h +++ b/src/compute_temp_com.h @@ -50,3 +50,13 @@ class ComputeTempCOM : public Compute { #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. + +*/ diff --git a/src/compute_temp_deform.h b/src/compute_temp_deform.h index ae066856b8..fd18cce16f 100644 --- a/src/compute_temp_deform.h +++ b/src/compute_temp_deform.h @@ -52,3 +52,23 @@ class ComputeTempDeform : public Compute { #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. + +W: Using compute temp/deform with inconsistent fix deform remap option + +Fix nvt/sllod assumes deforming atoms have a velocity profile provided +by "remap v" or "remap none" as a fix deform option. + +W: Using compute temp/deform with no fix deform defined + +This is probably an error, since it makes little sense to use +compute temp/deform in this case. + +*/ diff --git a/src/compute_temp_partial.h b/src/compute_temp_partial.h index e65c0b2191..6302d28e21 100644 --- a/src/compute_temp_partial.h +++ b/src/compute_temp_partial.h @@ -51,3 +51,17 @@ class ComputeTempPartial : public Compute { #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: Compute temp/partial cannot use vz for 2d systemx + +Self-explanatory. + +*/ diff --git a/src/compute_temp_profile.h b/src/compute_temp_profile.h index 7b6fda0b46..3dc8583a6b 100644 --- a/src/compute_temp_profile.h +++ b/src/compute_temp_profile.h @@ -64,3 +64,21 @@ class ComputeTempProfile : public Compute { #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: Compute temp/profile cannot use vz for 2d systemx + +Self-explanatory. + +E: Compute temp/profile cannot bin z for 2d systems + +Self-explanatory. + +*/ diff --git a/src/compute_temp_ramp.h b/src/compute_temp_ramp.h index e343cdb6b6..c393346784 100644 --- a/src/compute_temp_ramp.h +++ b/src/compute_temp_ramp.h @@ -53,3 +53,18 @@ class ComputeTempRamp : public Compute { #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: Use of compute temp/ramp with undefined lattice + +Must use lattice command with compute temp/ramp command if units +option is set to lattice. + +*/ diff --git a/src/compute_temp_region.h b/src/compute_temp_region.h index d886da5ceb..e0df3a8f62 100644 --- a/src/compute_temp_region.h +++ b/src/compute_temp_region.h @@ -48,3 +48,17 @@ class ComputeTempRegion : public Compute { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Region ID for compute temp/region does not exist + +Self-explanatory. + +*/ diff --git a/src/compute_temp_sphere.h b/src/compute_temp_sphere.h index c0b29dce59..118e61ee79 100644 --- a/src/compute_temp_sphere.h +++ b/src/compute_temp_sphere.h @@ -49,3 +49,34 @@ class ComputeTempSphere : public Compute { #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: Compute temp/sphere requires atom style sphere + +UNDOCUMENTED + +E: Could not find compute ID for temperature bias + +Self-explanatory. + +E: Bias compute does not calculate temperature + +The specified compute must compute temperature. + +E: Bias compute does not calculate a velocity bias + +The specified compute must compute a bias for temperature. + +E: Bias compute group does not match compute group + +The specified compute must operate on the same group as the parent +compute. + +*/ diff --git a/src/compute_ti.h b/src/compute_ti.h index 02dfacff17..56d04ea8bd 100644 --- a/src/compute_ti.h +++ b/src/compute_ti.h @@ -44,3 +44,39 @@ class ComputeTI : public Compute { #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: Variable name for compute ti does not exist + +Self-explanatory. + +E: Variable for compute ti is invalid style + +Self-explanatory. + +E: Compute ti pair style does not exist + +Self-explanatory. + +E: Compute ti tail when pair style does not compute tail corrections + +Self-explanatory. + +E: Compute ti kspace style does not exist + +Self-explanatory. + +E: Energy was not tallied on needed timestep + +You are using a thermo keyword that requires potentials to +have tallied energy, but they didn't on this timestep. See the +variable doc page for ideas on how to make this work. + +*/ diff --git a/src/create_atoms.h b/src/create_atoms.h index df6d395950..6d4fb7c3fa 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -43,3 +43,42 @@ class CreateAtoms : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: Create_atoms command before simulation box is defined + +The create_atoms command cannot be used before a read_data, +read_restart, or create_box command. + +E: Cannot create_atoms after reading restart file with per-atom info + +The per-atom info was stored to be used when by a fix that you +may re-define. If you add atoms before re-defining the fix, then +there will not be a correct amount of per-atom info. + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Invalid atom type in create_atoms command + +The create_box command specified the range of valid atom types. +An invalid type is being requested. + +E: Create_atoms region ID does not exist + +A region ID used in the create_atoms command does not exist. + +E: Cannot create atoms with undefined lattice + +Must use the lattice command before using the create_atoms +command. + +E: Too many total atoms + +See the setting for bigint in the src/lmptype.h file. + +*/ diff --git a/src/create_box.h b/src/create_box.h index fdf12d4c2e..974e1db2d2 100644 --- a/src/create_box.h +++ b/src/create_box.h @@ -34,3 +34,32 @@ class CreateBox : 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: Cannot create_box after simulation box is defined + +The create_box command cannot be used after a read_data, read_restart, +or create_box command. + +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: Create_box region ID does not exist + +A region ID used in the create_box command does not exist. + +E: Create_box region does not support a bounding box + +Not all regions represent bounded volumes. You cannot use +such a region with the create_box command. + +*/ diff --git a/src/delete_atoms.h b/src/delete_atoms.h index 840c0d65dc..365c7507d9 100644 --- a/src/delete_atoms.h +++ b/src/delete_atoms.h @@ -48,3 +48,40 @@ class DeleteAtoms : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: Delete_atoms command before simulation box is defined + +The delete_atoms command cannot be used before a read_data, +read_restart, or create_box command. + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Cannot use delete_atoms unless atoms have IDs + +Your atoms do not have IDs, so the delete_atoms command cannot be +used. + +E: Could not find delete_atoms group ID + +Group ID used in the delete_atoms command does not exist. + +E: Could not find delete_atoms region ID + +Region ID used in the delete_atoms command does not exist. + +E: Delete_atoms requires a pair style be defined + +This is because atom deletion within a cutoff uses a pairwise +neighbor list. + +E: Delete_atoms cutoff > neighbor cutoff + +Cannot delete atoms further away than a processor knows about. + +*/ diff --git a/src/delete_bonds.h b/src/delete_bonds.h index 925d69b161..39ce872e7f 100644 --- a/src/delete_bonds.h +++ b/src/delete_bonds.h @@ -34,3 +34,54 @@ class DeleteBonds : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: Delete_bonds command before simulation box is defined + +The delete_bonds command cannot be used before a read_data, +read_restart, or create_box command. + +E: Delete_bonds command with no atoms existing + +No atoms are yet defined so the delete_bonds command cannot be used. + +E: Cannot use delete_bonds with non-molecular system + +Your choice of atom style does not have bonds. + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Cannot find delete_bonds group ID + +Group ID used in the delete_bonds command does not exist. + +E: Bond atom missing in delete_bonds + +The delete_bonds command cannot find one or more atoms in a particular +bond on a particular processor. The pairwise cutoff is too short or +the atoms are too far apart to make a valid bond. + +E: Angle atom missing in delete_bonds + +The delete_bonds command cannot find one or more atoms in a particular +angle on a particular processor. The pairwise cutoff is too short or +the atoms are too far apart to make a valid angle. + +E: Dihedral atom missing in delete_bonds + +The delete_bonds command cannot find one or more atoms in a particular +dihedral on a particular processor. The pairwise cutoff is too short +or the atoms are too far apart to make a valid dihedral. + +E: Improper atom missing in delete_bonds + +The delete_bonds command cannot find one or more atoms in a particular +improper on a particular processor. The pairwise cutoff is too short +or the atoms are too far apart to make a valid improper. + +*/ diff --git a/src/dihedral.h b/src/dihedral.h index b41272b7ba..31f8902cbf 100644 --- a/src/dihedral.h +++ b/src/dihedral.h @@ -55,3 +55,17 @@ class Dihedral : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Dihedral coeffs are not set + +No dihedral coefficients have been assigned in the data file or via +the dihedral_coeff command. + +E: All dihedral coeffs are not set + +All dihedral coefficients must be set in the data file or by the +dihedral_coeff command before running a simulation. + +*/ diff --git a/src/displace_atoms.h b/src/displace_atoms.h index 7a3f2bc6b1..be5921e619 100644 --- a/src/displace_atoms.h +++ b/src/displace_atoms.h @@ -38,3 +38,37 @@ class DisplaceAtoms : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: Displace_atoms command before simulation box is defined + +The displace_atoms 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: Cannot displace_atoms after reading restart file with per-atom info + +This is because the restart file info cannot be migrated with the +atoms. You can get around this by performing a 0-timestep run which +will assign the restart file info to actual atoms. + +E: Could not find displace_atoms group ID + +Group ID used in the displace_atoms command does not exist. + +E: Use of displace_atoms with undefined lattice + +Must use lattice command with displace_atoms command if units option +is set to lattice. + +E: Lost atoms via displace_atoms: original %ld current %ld + +UNDOCUMENTED + +*/ diff --git a/src/displace_box.h b/src/displace_box.h index a229d32a86..44df201c36 100644 --- a/src/displace_box.h +++ b/src/displace_box.h @@ -52,3 +52,54 @@ class DisplaceBox : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: Displace_box command before simulation box is defined + +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: Cannot displace_box after reading restart file with per-atom info + +This is because the restart file info cannot be migrated with the +atoms. You can get around this by performing a 0-timestep run which +will assign the restart file info to actual atoms. + +E: Could not find displace_box group ID + +Group ID used in the displace_box command does not exist. + +E: Displace_box tilt factors require triclinic box + +Cannot use tilt factors unless the simulation box is +non-orthogonal. + +E: Cannot displace_box on a non-periodic boundary + +Self-explanatory. + +E: Use of displace_box with undefined lattice + +Must use lattice command with displace_box command if units option is +set to lattice. + +E: Fix deform volume setting is invalid + +Cannot use volume style unless other dimensions are being controlled. + +E: Induced tilt by displace_box is too large + +The final tilt value must be between -1/2 and 1/2 of the perpendicular +box length. + +E: Lost atoms via displace_box: original %ld current %ld + +UNDOCUMENTED + +*/ diff --git a/src/domain.h b/src/domain.h index 7ce1d0f349..faf4c14087 100644 --- a/src/domain.h +++ b/src/domain.h @@ -124,3 +124,54 @@ class Domain : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: 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. + +E: Cannot skew triclinic box in z for 2d simulation + +Self-explanatory. + +E: Triclinic box must be periodic in skewed dimensions + +This is a requirement for using a non-orthogonal box. E.g. to set a +non-zero xy tilt, both x and y must be periodic dimensions. + +E: Triclinic box skew is too large + +The displacement in a skewed direction must be less than half the box +length in that dimension. E.g. the xy tilt must be between -half and ++half of the x box length. + +E: Illegal simulation box + +The lower bound of the simulation box is greater than the upper bound. + +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: Reuse of region ID + +A region ID cannot be used twice. + +E: Invalid region style + +The choice of region style is unknown. + +E: Delete region ID does not exist + +Self-explanatory. + +E: Both sides of boundary must be periodic + +Cannot specify a boundary as periodic only on the lo or hi side. Must +be periodic on both sides. + +*/ diff --git a/src/dump.h b/src/dump.h index 4f5036d75a..e6b5460287 100644 --- a/src/dump.h +++ b/src/dump.h @@ -115,3 +115,40 @@ class Dump : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Cannot dump sort on atom IDs with no atom IDs defined + +Self-explanatory. + +E: Dump sort column is invalid + +Self-explanatory. + +E: Too many atoms to dump sort + +Cannot sort when running with more than 2^31 atoms. + +E: Too much per-proc info for dump + +Number of local atoms times number of columns must fit in a 32-bit +integer for dump. + +E: 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 dump file + +The output file for the dump command cannot be opened. Check that the +path and name are correct. + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +*/ diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp index 2365fb3e2e..a9dfdcc03c 100644 --- a/src/dump_atom.cpp +++ b/src/dump_atom.cpp @@ -74,13 +74,13 @@ void DumpAtom::init_style() // setup column string if (scale_flag == 0 && image_flag == 0) - columns = "id type x y z"; + columns = (char *) "id type x y z"; else if (scale_flag == 0 && image_flag == 1) - columns = "id type x y z ix iy iz"; + columns = (char *) "id type x y z ix iy iz"; else if (scale_flag == 1 && image_flag == 0) - columns = "id type xs ys zs"; + columns = (char *) "id type xs ys zs"; else if (scale_flag == 1 && image_flag == 1) - columns = "id type xs ys zs ix iy iz"; + columns = (char *) "id type xs ys zs ix iy iz"; // setup function ptrs diff --git a/src/dump_atom.h b/src/dump_atom.h index 0483a7d643..682b660049 100644 --- a/src/dump_atom.h +++ b/src/dump_atom.h @@ -68,3 +68,13 @@ class DumpAtom : public Dump { #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. + +*/ diff --git a/src/dump_cfg.h b/src/dump_cfg.h index bee5c1dbbb..0f3c35e33b 100755 --- a/src/dump_cfg.h +++ b/src/dump_cfg.h @@ -45,3 +45,23 @@ class DumpCFG : public DumpCustom { #endif #endif + +/* ERROR/WARNING messages: + +E: Dump cfg arguments must start with 'id type xs ys zs' or 'id type xsu ysu zsu' + +This is a requirement of the CFG output format. :dd + +E: Dump cfg arguments can not mix xs|ys|zs with xsu|ysu|zsu + +UNDOCUMENTED + +E: Invalid keyword in dump cfg command + +Self-explanatory. + +E: Dump cfg requires one snapshot per file + +Use the wildcard "*" character in the filename. + +*/ diff --git a/src/dump_custom.h b/src/dump_custom.h index 8b7fbc34a1..623c010caf 100644 --- a/src/dump_custom.h +++ b/src/dump_custom.h @@ -171,3 +171,160 @@ class DumpCustom : public Dump { #endif #endif + +/* ERROR/WARNING messages: + +E: No dump custom arguments specified + +The dump custom command requires that atom quantities be specified to +output to dump file. + +E: Invalid attribute in dump custom command + +Self-explantory. + +E: Could not find dump custom compute ID + +The compute ID needed by dump custom to compute a per-atom quantity +does not exist. + +E: Could not find dump custom fix ID + +Self-explanatory. + +E: Dump custom and fix not computed at compatible times + +The fix must produce per-atom quantities on timesteps that dump custom +needs them. + +E: Could not find dump custom variable name + +Self-explanatory. + +E: Region ID for dump custom does not exist + +Self-explanatory. + +E: Threshhold for an atom property that isn't allocated + +A dump threshhold has been requested on a quantity that is +not defined by the atom style used in this simulation. + +E: Dumping an atom property that isn't allocated + +The chosen atom style does not define the per-atom quantity being +dumped. + +E: Dumping an atom quantity that isn't allocated + +Only per-atom quantities that are defined for the atom style being +used are allowed. + +E: Dump custom compute does not compute per-atom info + +Self-explanatory. + +E: Dump custom compute does not calculate per-atom vector + +Self-explanatory. + +E: Dump custom compute does not calculate per-atom array + +Self-explanatory. + +E: Dump custom compute vector is accessed out-of-range + +Self-explanatory. + +E: Dump custom fix does not compute per-atom info + +Self-explanatory. + +E: Dump custom fix does not compute per-atom vector + +Self-explanatory. + +E: Dump custom fix does not compute per-atom array + +Self-explanatory. + +E: Dump custom fix vector is accessed out-of-range + +Self-explanatory. + +E: Dump custom variable is not atom-style variable + +Only atom-style variables generate per-atom quantities, needed for +dump output. + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Dump_modify region ID does not exist + +Self-explanatory. + +E: Dump modify element names do not match atom types + +Number of element names must equal number of atom types. + +E: Invalid attribute in dump modify command + +Self-explantory. + +E: Could not find dump modify compute ID + +Self-explanatory. + +E: Dump modify compute ID does not compute per-atom info + +Self-explanatory. + +E: Dump modify compute ID does not compute per-atom vector + +Self-explanatory. + +E: Dump modify compute ID does not compute per-atom array + +Self-explanatory. + +E: Dump modify compute ID vector is not large enough + +Self-explanatory. + +E: Could not find dump modify fix ID + +Self-explanatory. + +E: Dump modify fix ID does not compute per-atom info + +Self-explanatory. + +E: Dump modify fix ID does not compute per-atom vector + +Self-explanatory. + +E: Dump modify fix ID does not compute per-atom array + +Self-explanatory. + +E: Dump modify fix ID vector is not large enough + +Self-explanatory. + +E: Could not find dump modify variable name + +Self-explanatory. + +E: Dump modify variable is not atom-style variable + +Self-explanatory. + +E: Invalid dump_modify threshhold operator + +Operator keyword used for threshold specification in not recognized. + +*/ diff --git a/src/dump_dcd.h b/src/dump_dcd.h index 80598bd1dd..a0197021b9 100644 --- a/src/dump_dcd.h +++ b/src/dump_dcd.h @@ -55,3 +55,49 @@ class DumpDCD : public Dump { #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: Invalid dump dcd filename + +Filenames used with the dump dcd style cannot be binary or compressed +or cause multiple files to be written. + +E: Too many atoms for dump dcd + +The system size must fit in a 32-bit integer to use this dump +style. + +E: Dump dcd requires sorting by atom ID + +Use the dump_modify sort command to enable this. + +E: Cannot use variable every setting for dump dcd + +The format of DCD dump files requires snapshots be output +at a constant frequency. + +E: Cannot change dump_modify every for dump dcd + +The frequency of writing dump dcd snapshots cannot be changed. + +E: Cannot open dump file + +The output file for the dump command cannot be opened. Check that the +path and name are correct. + +E: Dump dcd of non-matching # of atoms + +Every snapshot written by dump dcd must contain the same # of atoms. + +E: Too big a timestep for dump dcd + +The timestep must fit in a 32-bit integer to use this dump style. + +*/ diff --git a/src/dump_image.cpp b/src/dump_image.cpp index 16f677327e..eeef5adf10 100644 --- a/src/dump_image.cpp +++ b/src/dump_image.cpp @@ -1833,9 +1833,9 @@ double *DumpImage::value2color(double value) search user-defined color names first, then the list of NCOLORS names ------------------------------------------------------------------------- */ -double *DumpImage::color2rgb(char *color) +double *DumpImage::color2rgb(const char *color) { - static char *name[NCOLORS] = { + static const char *name[NCOLORS] = { "aliceblue", "antiquewhite", "aqua", @@ -2136,8 +2136,7 @@ double *DumpImage::color2rgb(char *color) double *DumpImage::element2color(char *element) { - - static char *name[NELEMENTS] = { + static const char *name[NELEMENTS] = { "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", @@ -2276,7 +2275,7 @@ double *DumpImage::element2color(char *element) double DumpImage::element2diam(char *element) { - static char *name[NELEMENTS] = { + static const char *name[NELEMENTS] = { "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", diff --git a/src/dump_image.h b/src/dump_image.h index 844ba1c112..a464202113 100644 --- a/src/dump_image.h +++ b/src/dump_image.h @@ -152,7 +152,7 @@ class DumpImage : public DumpCustom { void write_PPM(); double *value2color(double); - double *color2rgb(char *); + double *color2rgb(const char *); double *element2color(char *); double element2diam(char *); @@ -175,3 +175,121 @@ class DumpImage : public DumpCustom { #endif #endif + +/* ERROR/WARNING messages: + +E: Invalid dump image filename + +UNDOCUMENTED + +E: Cannot dump JPG file + +UNDOCUMENTED + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Dump image bond not allowed with no bond types + +UNDOCUMENTED + +E: Invalid dump image theta value + +UNDOCUMENTED + +E: Dump image persp option is not yet supported + +UNDOCUMENTED + +E: Dump image requires one snapshot per file + +UNDOCUMENTED + +E: Dump image cannot perform sorting + +UNDOCUMENTED + +E: Variable name for dump image theta does not exist + +UNDOCUMENTED + +E: Variable for dump image theta is invalid style + +UNDOCUMENTED + +E: Variable name for dump image phi does not exist + +UNDOCUMENTED + +E: Variable for dump image phi is invalid style + +UNDOCUMENTED + +E: Variable name for dump image center does not exist + +UNDOCUMENTED + +E: Variable for dump image center is invalid style + +UNDOCUMENTED + +E: Variable name for dump image zoom does not exist + +UNDOCUMENTED + +E: Variable for dump image zoom is invalid style + +UNDOCUMENTED + +E: Variable name for dump image persp does not exist + +UNDOCUMENTED + +E: Variable for dump image persp is invalid style + +UNDOCUMENTED + +E: Invalid dump image element name + +UNDOCUMENTED + +E: Invalid dump image zoom value + +UNDOCUMENTED + +E: Invalid dump image persp value + +UNDOCUMENTED + +E: Invalid dump image up vector + +UNDOCUMENTED + +E: Invalid dump image color range + +UNDOCUMENTED + +E: Invalid color in dump_modify command + +UNDOCUMENTED + +E: Illega dump_modify command + +UNDOCUMENTED + +E: Invalid color map in dump_modify command + +UNDOCUMENTED + +E: Dump modify bcolor not allowed with no bond types + +UNDOCUMENTED + +E: Dump modify bdiam not allowed with no bond types + +UNDOCUMENTED + +*/ diff --git a/src/dump_local.cpp b/src/dump_local.cpp index c95f77e7c0..f44781194a 100644 --- a/src/dump_local.cpp +++ b/src/dump_local.cpp @@ -88,7 +88,7 @@ DumpLocal::DumpLocal(LAMMPS *lmp, int narg, char **arg) : // setup default label string - char *str = "ENTRIES"; + char *str = (char *) "ENTRIES"; n = strlen(str) + 1; label = new char[n]; strcpy(label,str); diff --git a/src/dump_local.h b/src/dump_local.h index cc2fedf96d..8fe10ca136 100644 --- a/src/dump_local.h +++ b/src/dump_local.h @@ -78,3 +78,78 @@ class DumpLocal : public Dump { #endif #endif + +/* ERROR/WARNING messages: + +E: No dump local arguments specified + +Self-explanatory. + +E: Dump local cannot sort by atom ID + +This is because dump local does not really dump per-atom info. + +E: Could not find dump local compute ID + +Self-explanatory. + +E: Could not find dump local fix ID + +Self-explanatory. + +E: Dump local and fix not computed at compatible times + +The fix must produce per-atom quantities on timesteps that dump local +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: Dump local count is not consistent across input fields + +Every column of output must be the same length. + +E: Invalid attribute in dump local command + +Self-explantory. + +E: Dump local compute does not compute local info + +Self-explanatory. + +E: Dump local compute does not calculate local vector + +Self-explanatory. + +E: Dump local compute does not calculate local array + +Self-explanatory. + +E: Dump local compute vector is accessed out-of-range + +Self-explanatory. + +E: Dump local fix does not compute local info + +Self-explanatory. + +E: Dump local fix does not compute local vector + +Self-explanatory. + +E: Dump local fix does not compute local array + +Self-explanatory. + +E: Dump local fix vector is accessed out-of-range + +Self-explanatory. + +E: Dump local attributes contain no compute or fix + +Self-explanatory. + +*/ diff --git a/src/dump_xyz.h b/src/dump_xyz.h index 0dc4b0be5f..57016eafc8 100644 --- a/src/dump_xyz.h +++ b/src/dump_xyz.h @@ -41,3 +41,18 @@ class DumpXYZ : public Dump { #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: Invalid dump xyz filename + +Filenames used with the dump xyz style cannot be binary or cause files +to be written by each processor. + +*/ diff --git a/src/error.cpp b/src/error.cpp index 9465a6f97c..350f8fe1fb 100644 --- a/src/error.cpp +++ b/src/error.cpp @@ -129,7 +129,7 @@ void Error::warning(const char *file, int line, const char *str, int logflag) write message to screen and logfile (if logflag is set) ------------------------------------------------------------------------- */ -void Error::message(const char *file, int line, char *str, int logflag) +void Error::message(const char *file, int line, const char *str, int logflag) { if (screen) fprintf(screen,"%s (%s:%d)\n",str,file,line); if (logflag && logfile) fprintf(logfile,"%s (%s:%d)\n",str,file,line); diff --git a/src/error.h b/src/error.h index 395581dee3..df25f7c41a 100644 --- a/src/error.h +++ b/src/error.h @@ -28,10 +28,13 @@ class Error : protected Pointers { void all(const char *, int, const char *); void one(const char *, int, const char *); void warning(const char *, int, const char *, int = 1); - void message(const char *, int, char *, int = 1); + void message(const char *, int, const char *, int = 1); void done(); }; } #endif +/* ERROR/WARNING messages: + +*/ diff --git a/src/finish.h b/src/finish.h index c2f7e8a191..09c28f975e 100644 --- a/src/finish.h +++ b/src/finish.h @@ -30,3 +30,6 @@ class Finish : protected Pointers { } #endif +/* ERROR/WARNING messages: + +*/ diff --git a/src/fix.h b/src/fix.h index b1ede8b67c..59a620be7a 100644 --- a/src/fix.h +++ b/src/fix.h @@ -170,3 +170,21 @@ class Fix : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Fix ID must be alphanumeric or underscore characters + +Self-explanatory. + +E: Could not find fix group ID + +A group ID used in the fix command does not exist. + +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. + +*/ diff --git a/src/fix_adapt.h b/src/fix_adapt.h index b25ee0eb74..2fb9987cd6 100644 --- a/src/fix_adapt.h +++ b/src/fix_adapt.h @@ -62,3 +62,41 @@ class FixAdapt : public Fix { #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: Variable name for fix adapt does not exist + +Self-explanatory. + +E: Variable for fix adapt is invalid style + +Only equal-style variables can be used. + +E: Fix adapt pair style does not exist + +Self-explanatory + +E: Fix adapt pair style param not supported + +The pair style does not know about the parameter you specified. + +E: Fix adapt type pair range is not valid for pair hybrid sub-style + +Self-explanatory. + +E: Fix adapt kspace style does not exist + +Self-explanatory. + +E: Fix adapt requires atom attribute diameter + +The atom style being used does not specify an atom diameter. + +*/ diff --git a/src/fix_addforce.h b/src/fix_addforce.h index 82798d98ba..a8c283369b 100644 --- a/src/fix_addforce.h +++ b/src/fix_addforce.h @@ -57,3 +57,35 @@ class FixAddForce : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Region ID for fix addforce does not exist + +Self-explanatory. + +E: Variable name for fix addforce does not exist + +Self-explanatory. + +E: Variable for fix addforce is invalid style + +Self-explanatory. + +E: Cannot use variable energy with constant force in fix addforce + +This is because for constant force, LAMMPS can compute the change +in energy directly. + +E: Must use variable energy with fix addforce + +Must define an energy vartiable when applyting a dynamic +force during minimization. + +*/ diff --git a/src/fix_ave_atom.h b/src/fix_ave_atom.h index 1995134f6a..10bfb34fad 100644 --- a/src/fix_ave_atom.h +++ b/src/fix_ave_atom.h @@ -55,3 +55,66 @@ class FixAveAtom : public Fix { #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: Compute ID for fix ave/atom does not exist + +Self-explanatory. + +E: Fix ave/atom compute does not calculate per-atom values + +A compute used by fix ave/atom must generate per-atom values. + +E: Fix ave/atom compute does not calculate a per-atom vector + +A compute used by fix ave/atom must generate per-atom values. + +E: Fix ave/atom compute does not calculate a per-atom array + +Self-explanatory. + +E: Fix ave/atom compute array is accessed out-of-range + +Self-explanatory. + +E: Fix ID for fix ave/atom does not exist + +Self-explanatory. + +E: Fix ave/atom fix does not calculate per-atom values + +A fix used by fix ave/atom must generate per-atom values. + +E: Fix ave/atom fix does not calculate a per-atom vector + +A fix used by fix ave/atom must generate per-atom values. + +E: Fix ave/atom fix does not calculate a per-atom array + +Self-explanatory. + +E: Fix ave/atom fix array is accessed out-of-range + +Self-explanatory. + +E: Fix for fix ave/atom not computed at compatible time + +Fixes generate their values on specific timesteps. Fix ave/atom is +requesting a value on a non-allowed timestep. + +E: Variable name for fix ave/atom does not exist + +Self-explanatory. + +E: Fix ave/atom variable is not atom-style variable + +A variable used by fix ave/atom must generate per-atom values. + +*/ diff --git a/src/fix_ave_correlate.h b/src/fix_ave_correlate.h index 91f2491a08..72c9e0f852 100644 --- a/src/fix_ave_correlate.h +++ b/src/fix_ave_correlate.h @@ -66,3 +66,63 @@ class FixAveCorrelate : public Fix { #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: Cannot open fix ave/correlate file %s + +The specified file cannot be opened. Check that the path and name are +correct. + +E: Compute ID for fix ave/correlate does not exist + +Self-explanatory. + +E: Fix ave/correlate compute does not calculate a scalar + +UNDOCUMENTED + +E: Fix ave/correlate compute does not calculate a vector + +UNDOCUMENTED + +E: Fix ave/correlate compute vector is accessed out-of-range + +UNDOCUMENTED + +E: Fix ID for fix ave/correlate does not exist + +Self-explanatory. + +E: Fix ave/correlate fix does not calculate a scalar + +UNDOCUMENTED + +E: Fix ave/correlate fix does not calculate a vector + +UNDOCUMENTED + +E: Fix ave/correlate fix vector is accessed out-of-range + +UNDOCUMENTED + +E: Fix for fix ave/correlate not computed at compatible time + +Fixes generate their values on specific timesteps. Fix ave/correlate +is requesting a value on a non-allowed timestep. + +E: Variable name for fix ave/correlate does not exist + +Self-explanatory. + +E: Fix ave/correlate variable is not equal-style variable + +UNDOCUMENTED + +*/ diff --git a/src/fix_ave_histo.h b/src/fix_ave_histo.h index f365423109..4316bd72e7 100644 --- a/src/fix_ave_histo.h +++ b/src/fix_ave_histo.h @@ -73,3 +73,148 @@ class FixAveHisto : public Fix { #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: Compute ID for fix ave/histo does not exist + +Self-explanatory. + +E: Fix ID for fix ave/histo does not exist + +Self-explanatory. + +E: Fix ave/histo input is invalid compute + +Self-explanatory. + +E: Fix ave/histo input is invalid fix + +Self-explanatory. + +E: Fix ave/histo input is invalid variable + +Self-explanatory. + +E: Fix ave/histo inputs are not all global, peratom, or local + +All inputs in a single fix ave/histo command must be of the +same style. + +E: Fix ave/histo cannot input per-atom values in scalar mode + +Self-explanatory. + +E: Fix ave/histo cannot input local values in scalar mode + +Self-explanatory. + +E: Fix ave/histo compute does not calculate a global scalar + +Self-explanatory. + +E: Fix ave/histo compute does not calculate a global vector + +Self-explanatory. + +E: Fix ave/histo compute vector is accessed out-of-range + +Self-explanatory. + +E: Fix ave/histo compute does not calculate a global array + +Self-explanatory. + +E: Fix ave/histo compute array is accessed out-of-range + +Self-explanatory. + +E: Fix ave/histo compute does not calculate per-atom values + +Self-explanatory. + +E: Fix ave/histo compute does not calculate a per-atom vector + +Self-explanatory. + +E: Fix ave/histo compute does not calculate a per-atom array + +Self-explanatory. + +E: Fix ave/histo compute does not calculate local values + +Self-explanatory. + +E: Fix ave/histo compute does not calculate a local vector + +Self-explanatory. + +E: Fix ave/histo compute does not calculate a local array + +Self-explanatory. + +E: Fix ave/histo fix does not calculate a global scalar + +Self-explanatory. + +E: Fix ave/histo fix does not calculate a global vector + +Self-explanatory. + +E: Fix ave/histo fix vector is accessed out-of-range + +Self-explanatory. + +E: Fix for fix ave/histo not computed at compatible time + +Fixes generate their values on specific timesteps. Fix ave/histo is +requesting a value on a non-allowed timestep. + +E: Fix ave/histo fix does not calculate a global array + +Self-explanatory. + +E: Fix ave/histo fix array is accessed out-of-range + +Self-explanatory. + +E: Fix ave/histo fix does not calculate per-atom values + +Self-explanatory. + +E: Fix ave/histo fix does not calculate a per-atom vector + +Self-explanatory. + +E: Fix ave/histo fix does not calculate a per-atom array + +Self-explanatory. + +E: Fix ave/histo fix does not calculate local values + +Self-explanatory. + +E: Fix ave/histo fix does not calculate a local vector + +Self-explanatory. + +E: Fix ave/histo fix does not calculate a local array + +Self-explanatory. + +E: Variable name for fix ave/histo does not exist + +Self-explanatory. + +E: Cannot open fix ave/histo file %s + +The specified file cannot be opened. Check that the path and name are +correct. + +*/ diff --git a/src/fix_ave_spatial.h b/src/fix_ave_spatial.h index fcf1bf0224..ece55f48fc 100644 --- a/src/fix_ave_spatial.h +++ b/src/fix_ave_spatial.h @@ -80,3 +80,97 @@ class FixAveSpatial : public Fix { #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: Cannot use fix ave/spatial z for 2 dimensional model + +Self-explanatory. + +E: Same dimension twice in fix ave/spatial + +Self-explanatory. + +E: Region ID for fix ave/spatial does not exist + +Self-explanatory. + +E: Cannot open fix ave/spatial file %s + +The specified file cannot be opened. Check that the path and name are +correct. + +E: Compute ID for fix ave/spatial does not exist + +Self-explanatory. + +E: Fix ave/spatial compute does not calculate per-atom values + +A compute used by fix ave/spatial must generate per-atom values. + +E: Fix ave/spatial compute does not calculate a per-atom vector + +A compute used by fix ave/spatial must generate per-atom values. + +E: Fix ave/spatial compute does not calculate a per-atom array + +Self-explanatory. + +E: Fix ave/spatial compute vector is accessed out-of-range + +The index for the vector is out of bounds. + +E: Fix ID for fix ave/spatial does not exist + +Self-explanatory. + +E: Fix ave/spatial fix does not calculate per-atom values + +A fix used by fix ave/spatial must generate per-atom values. + +E: Fix ave/spatial fix does not calculate a per-atom vector + +A fix used by fix ave/spatial must generate per-atom values. + +E: Fix ave/spatial fix does not calculate a per-atom array + +Self-explanatory. + +E: Fix ave/spatial fix vector is accessed out-of-range + +The index for the vector is out of bounds. + +E: Variable name for fix ave/spatial does not exist + +Self-explanatory. + +E: Fix ave/spatial variable is not atom-style variable + +A variable used by fix ave/spatial must generate per-atom values. + +E: Fix ave/spatial for triclinic boxes requires units reduced + +Self-explanatory. + +E: Use of fix ave/spatial with undefined lattice + +A lattice must be defined to use fix ave/spatial with units = lattice. + +E: Fix ave/spatial settings invalid with changing box + +If the ave setting is "running" or "window" and the box size/shape +changes during the simulation, then the units setting must be +"reduced", else the number of bins may change. + +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. + +*/ diff --git a/src/fix_ave_time.h b/src/fix_ave_time.h index b59c2c3124..d6f0f4935d 100644 --- a/src/fix_ave_time.h +++ b/src/fix_ave_time.h @@ -71,3 +71,99 @@ class FixAveTime : public Fix { #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: Compute ID for fix ave/time does not exist + +Self-explanatory. + +E: Fix ID for fix ave/time does not exist + +Self-explanatory. + +E: Invalid fix ave/time off column + +Self-explantory. + +E: Fix ave/time compute does not calculate a scalar + +Only computes that calculate a scalar or vector quantity (not a +per-atom quantity) can be used with fix ave/time. + +E: Fix ave/time compute does not calculate a vector + +Only computes that calculate a scalar or vector quantity (not a +per-atom quantity) can be used with fix ave/time. + +E: Fix ave/time compute vector is accessed out-of-range + +The index for the vector is out of bounds. + +E: Fix ave/time compute does not calculate an array + +Self-explanatory. + +E: Fix ave/time compute array is accessed out-of-range + +Self-explanatory. + +E: Fix ave/time fix does not calculate a scalar + +A fix used by fix ave/time must generate global values. + +E: Fix ave/time fix does not calculate a vector + +A fix used by fix ave/time must generate global values. + +E: Fix ave/time fix vector is accessed out-of-range + +The index for the vector is out of bounds. + +E: Fix for fix ave/time not computed at compatible time + +Fixes generate their values on specific timesteps. Fix ave/time +is requesting a value on a non-allowed timestep. + +E: Fix ave/time fix does not calculate an array + +Self-explanatory. + +E: Fix ave/time fix array is accessed out-of-range + +Self-explanatory. + +E: Variable name for fix ave/time does not exist + +Self-explanatory. + +E: Fix ave/time variable is not equal-style variable + +A variable used by fix ave/time must generate a global value. + +E: Fix ave/time cannot use variable with vector mode + +Variables produce scalar values. + +E: Fix ave/time columns are inconsistent lengths + +Self-explanatory. + +E: Fix ave/time cannot set output array intensive/extensive from these inputs + +One of more of the vector inputs has individual elements which are +flagged as intensive or extensive. Such an input cannot be flagged as +all intensive/extensive when turned into an array by fix ave/time. + +E: Cannot open fix ave/time file %s + +The specified file cannot be opened. Check that the path and name are +correct. + +*/ diff --git a/src/fix_aveforce.h b/src/fix_aveforce.h index 0f84f47c49..f4bda6d910 100644 --- a/src/fix_aveforce.h +++ b/src/fix_aveforce.h @@ -52,3 +52,25 @@ class FixAveForce : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Region ID for fix aveforce does not exist + +Self-explanatory. + +E: Variable name for fix aveforce does not exist + +Self-explanatory. + +E: Variable for fix aveforce is invalid style + +Only equal-style variables can be used. + +*/ diff --git a/src/fix_box_relax.h b/src/fix_box_relax.h index 590412e9e1..53caf18ef3 100644 --- a/src/fix_box_relax.h +++ b/src/fix_box_relax.h @@ -91,3 +91,89 @@ class FixBoxRelax : public Fix { #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: Invalid fix box/relax command for a 2d simulation + +Fix box/relax styles involving the z dimension cannot be used in +a 2d simulation. + +E: Invalid fix box/relax command pressure settings + +If multiple dimensions are coupled, those dimensions must be specified. + +E: Cannot use fix box/relax on a non-periodic dimension + +When specifying a diagonal pressure component, the dimension must be +periodic. + +E: Cannot use fix box/relax on a 2nd non-periodic dimension + +When specifying an off-diagonal pressure component, the 2nd of the two +dimensions must be periodic. E.g. if the xy component is specified, +then the y dimension must be periodic. + +E: Can not specify Pxy/Pxz/Pyz in fix box/relax with non-triclinic box + +Only triclinic boxes can be used with off-diagonal pressure components. +See the region prism command for details. + +E: Invalid fix box/relax pressure settings + +Settings for coupled dimensions must be the same. + +E: Temperature ID for fix box/relax does not exist + +Self-explanatory. + +E: Pressure ID for fix box/relax does not exist + +The compute ID needed to compute pressure for the fix does not +exist. + +E: Attempt to push beyond stack limit in fix box/relax + +Internal LAMMPS error. Please report it to the developers. + +E: Attempt to pop empty stack in fix box/relax + +Internal LAMMPS error. Please report it to the developers. + +E: Fix box/relax generated negative box length + +The pressure being applied is likely too large. Try applying +it incrementally, to build to the high pressure. + +E: Could not find fix_modify temperature ID + +The compute ID for computing temperature does not exist. + +E: Fix_modify temperature ID does not compute temperature + +The compute ID assigned to the fix must compute temperature. + +W: Temperature for fix modify is not for group all + +The temperature compute is being used with a pressure calculation +which does operate on group all, so this may be inconsistent. + +E: Pressure ID for fix modify does not exist + +Self-explanatory. + +E: Could not find fix_modify pressure ID + +The compute ID for computing pressure does not exist. + +E: Fix_modify pressure ID does not compute pressure + +The compute ID assigned to the fix must compute pressure. + +*/ diff --git a/src/fix_deform.h b/src/fix_deform.h index 2c9e3a43f1..5b268e48a8 100644 --- a/src/fix_deform.h +++ b/src/fix_deform.h @@ -68,3 +68,55 @@ class FixDeform : public Fix { #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: Fix deform tilt factors require triclinic box + +Cannot deform the tilt factors of a simulation box unless it +is a triclinic (non-orthogonal) box. + +E: Cannot use fix deform on a non-periodic boundary + +When specifying a change is a box dimension, the dimension must be +periodic. + +E: Cannot use fix deform on a 2nd non-periodic boundary + +When specifying a tilt factor change, the 2nd of the two dimensions +must be periodic. E.g. if the xy tilt is specified, then the y +dimension must be periodic. + +E: Use of fix deform with undefined lattice + +A lattice must be defined to use fix deform with units = lattice. + +E: Fix deform volume setting is invalid + +Cannot use volume style unless other dimensions are being controlled. + +E: More than one fix deform + +Only one fix deform can be defined at a time. + +E: Final box dimension due to fix deform is < 0.0 + +Self-explanatory. + +E: Cannot use fix deform trate on a box with zero tilt + +The trate style alters the current strain. + +E: Fix deform is changing yz by too much with changing xy + +When both yz and xy are changing, it induces changes in xz if the +box must flip from one tilt extreme to another. Thus it is not +allowed for yz to grow so much that a flip is induced. + +*/ diff --git a/src/fix_deposit.h b/src/fix_deposit.h index 22bd0d8457..b844e54b3d 100644 --- a/src/fix_deposit.h +++ b/src/fix_deposit.h @@ -52,3 +52,45 @@ class FixDeposit : public Fix { #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: Must specify a region in fix deposit + +The region keyword must be specified with this fix. + +E: Fix deposit region does not support a bounding box + +Not all regions represent bounded volumes. You cannot use +such a region with the fix deposit command. + +E: Fix deposit region cannot be dynamic + +Only static regions can be used with fix deposit. + +E: Deposition region extends outside simulation box + +Self-explanatory. + +E: Use of fix deposit with undefined lattice + +Must use lattice command with compute fix deposit command if units +option is set to lattice. + +E: Region ID for fix deposit does not exist + +Self-explanatory. + +W: Particle deposition was unsuccessful + +The fix deposit command was not able to insert as many atoms as +needed. The requested volume fraction may be too high, or other atoms +may be in the insertion region. + +*/ diff --git a/src/fix_drag.h b/src/fix_drag.h index 0e0e07a06f..49df06e9bb 100644 --- a/src/fix_drag.h +++ b/src/fix_drag.h @@ -48,3 +48,13 @@ class FixDrag : public Fix { #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. + +*/ diff --git a/src/fix_dt_reset.h b/src/fix_dt_reset.h index 3a0146c91d..5198afa820 100644 --- a/src/fix_dt_reset.h +++ b/src/fix_dt_reset.h @@ -49,3 +49,23 @@ class FixDtReset : public Fix { #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: Use of fix dt/reset with undefined lattice + +Must use lattice command with fix dt/reset command if units option is +set to lattice. + +W: Dump dcd/xtc timestamp may be wrong with fix dt/reset + +If the fix changes the timestep, the dump dcd file will not +reflect the change. + +*/ diff --git a/src/fix_efield.h b/src/fix_efield.h index 1edb84cfab..ba70cbae54 100644 --- a/src/fix_efield.h +++ b/src/fix_efield.h @@ -51,3 +51,25 @@ class FixEfield : public Fix { #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: Fix efield requires atom attribute q + +Self-explanatory. + +E: Variable name for fix efield does not exist + +Self-explanatory. + +E: Variable for fix efield is invalid style + +Only equal-style variables can be used. + +*/ diff --git a/src/fix_enforce2d.h b/src/fix_enforce2d.h index cbe9bb303e..d1df796dfc 100644 --- a/src/fix_enforce2d.h +++ b/src/fix_enforce2d.h @@ -40,3 +40,17 @@ class FixEnforce2D : public Fix { #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: Cannot use fix enforce2d with 3d simulation + +Self-explanatory. + +*/ diff --git a/src/fix_evaporate.h b/src/fix_evaporate.h index 63a6d122f5..11d4b9bf1a 100644 --- a/src/fix_evaporate.h +++ b/src/fix_evaporate.h @@ -50,3 +50,30 @@ class FixEvaporate : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Region ID for fix evaporate does not exist + +Self-explanatory. + +E: Cannot evaporate atoms in atom_modify first group + +This is a restriction due to the way atoms are organized in +a list to enable the atom_modify first command. + +W: Fix evaporate may delete atom with non-zero molecule ID + +UNDOCUMENTED + +E: Fix evaporate molecule requires atom attribute molecule + +The atom style being used does not define a molecule ID. + +*/ diff --git a/src/fix_external.h b/src/fix_external.h index 231a2e56a7..8cd798a72f 100644 --- a/src/fix_external.h +++ b/src/fix_external.h @@ -49,3 +49,17 @@ class FixExternal : public Fix { #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: Fix external callback function not set + +This must be done by an external program in order to use this fix. + +*/ diff --git a/src/fix_gravity.h b/src/fix_gravity.h index 4b53c1b944..5fd7bb053a 100644 --- a/src/fix_gravity.h +++ b/src/fix_gravity.h @@ -53,3 +53,13 @@ class FixGravity : public Fix { #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. + +*/ diff --git a/src/fix_heat.h b/src/fix_heat.h index ecfcab76ad..045c486490 100644 --- a/src/fix_heat.h +++ b/src/fix_heat.h @@ -45,3 +45,26 @@ class FixHeat : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Region ID for fix heat does not exist + +Self-explanatory. + +E: Fix heat group has no atoms + +Self-explanatory. + +E: Fix heat kinetic energy went negative + +This will cause the velocity rescaling about to be performed by fix +heat to be invalid. + +*/ diff --git a/src/fix_indent.h b/src/fix_indent.h index e94a9f4a18..af7efadd35 100644 --- a/src/fix_indent.h +++ b/src/fix_indent.h @@ -56,3 +56,30 @@ class FixIndent : public Fix { #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: Use of fix indent with undefined lattice + +The lattice command must be used to define a lattice before using the +fix indent command. + +E: Variable name for fix indent does not exist + +Self-explanatory. + +E: Variable for fix indent is invalid style + +Only equal-style variables can be used. + +E: Variable for fix indent is not equal style + +Only equal-style variables can be used. + +*/ diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 80f4335b3e..ab078512a9 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -71,3 +71,67 @@ class FixLangevin : public Fix { #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: Fix langevin period must be > 0.0 + +The time window for temperature relaxation must be > 0 + +E: Fix langevin angmom requires atom style ellipsoid + +UNDOCUMENTED + +E: Fix langevin omega require atom style sphere + +UNDOCUMENTED + +E: Fix langevin angmom require atom style ellipsoid + +UNDOCUMENTED + +E: Variable name for fix langevin does not exist + +UNDOCUMENTED + +E: Variable for fix langevin is invalid style + +UNDOCUMENTED + +E: Fix langevin omega requires extended particles + +UNDOCUMENTED + +E: Fix langevin angmom requires extended particles + +UNDOCUMENTED + +E: Fix langevin variable returned negative temperature + +UNDOCUMENTED + +E: Cannot zero Langevin force of 0 atoms + +UNDOCUMENTED + +E: Could not find fix_modify temperature ID + +The compute ID for computing temperature does not exist. + +E: Fix_modify temperature ID does not compute temperature + +The compute ID assigned to the fix must compute temperature. + +W: Group for fix_modify temp != fix group + +The fix_modify command is specifying a temperature computation that +computes a temperature on a different group of atoms than the fix +itself operates on. This is probably not what you want to do. + +*/ diff --git a/src/fix_lineforce.h b/src/fix_lineforce.h index 5ad94a01ad..ddcff23462 100644 --- a/src/fix_lineforce.h +++ b/src/fix_lineforce.h @@ -42,3 +42,13 @@ class FixLineForce : public Fix { #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. + +*/ diff --git a/src/fix_minimize.h b/src/fix_minimize.h index 80f2854dd7..8cb96ea25b 100644 --- a/src/fix_minimize.h +++ b/src/fix_minimize.h @@ -57,3 +57,6 @@ class FixMinimize : public Fix { #endif #endif +/* ERROR/WARNING messages: + +*/ diff --git a/src/fix_momentum.h b/src/fix_momentum.h index 0173349c99..a15d98b601 100644 --- a/src/fix_momentum.h +++ b/src/fix_momentum.h @@ -41,3 +41,17 @@ class FixMomentum : public Fix { #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: Fix momentum group has no atoms + +Self-explanatory. + +*/ diff --git a/src/fix_move.h b/src/fix_move.h index 3df8a566dc..632839340e 100644 --- a/src/fix_move.h +++ b/src/fix_move.h @@ -74,3 +74,62 @@ class FixMove : public Fix { #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: Fix move cannot set linear z motion for 2d problem + +Self-explanatory. + +E: Fix move cannot set wiggle z motion for 2d problem + +Self-explanatory. + +E: Fix move cannot rotate aroung non z-axis for 2d problem + +Self-explanatory. + +E: Fix move cannot define z or vz variable for 2d problem + +Self-explanatory. + +W: Fix move does not update angular momentum + +Atoms store this quantity, but fix move does not (yet) update it. + +W: Fix move does not update quaternions + +Atoms store this quantity, but fix move does not (yet) update it. + +E: Use of fix move with undefined lattice + +Must use lattice command with fix move command if units option is +set to lattice. + +E: Fix move cannot have 0 length rotation vector + +Self-explanatory. + +E: Variable name for fix move does not exist + +Self-explanatory. + +E: Variable for fix move is invalid style + +Only equal-style variables can be used. + +E: Cannot add atoms to fix move variable + +Atoms can not be added afterwards to this fix option. + +E: Resetting timestep is not allowed with fix move + +This is because fix move is moving atoms based on elapsed time. + +*/ diff --git a/src/fix_nh.h b/src/fix_nh.h index 9ed1cab142..9d0d773528 100644 --- a/src/fix_nh.h +++ b/src/fix_nh.h @@ -133,3 +133,115 @@ class FixNH : public Fix { } #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: Target temperature for fix nvt/npt/nph cannot be 0.0 + +Self-explanatory. + +E: Invalid fix nvt/npt/nph command for a 2d simulation + +Cannot control z dimension in a 2d model. + +E: Invalid fix nvt/npt/nph command pressure settings + +If multiple dimensions are coupled, those dimensions must be +specified. + +E: Cannot use fix nvt/npt/nph on a non-periodic dimension + +When specifying a diagonal pressure component, the dimension must be +periodic. + +E: Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension + +When specifying an off-diagonal pressure component, the 2nd of the two +dimensions must be periodic. E.g. if the xy component is specified, +then the y dimension must be periodic. + +E: Cannot use fix nvt/npt/nph with yz dynamics when z is non-periodic dimension + +UNDOCUMENTED + +E: Cannot use fix nvt/npt/nph with xz dynamics when z is non-periodic dimension + +UNDOCUMENTED + +E: Cannot use fix nvt/npt/nph with xy dynamics when y is non-periodic dimension + +UNDOCUMENTED + +E: Cannot use fix nvt/npt/nph withboth yz dynamics and yz scaling + +UNDOCUMENTED + +E: Cannot use fix nvt/npt/nph with both xz dynamics and xz scaling + +UNDOCUMENTED + +E: Cannot use fix nvt/npt/nph with both xy dynamics and xy scaling + +UNDOCUMENTED + +E: Can not specify Pxy/Pxz/Pyz in fix nvt/npt/nph with non-triclinic box + +Only triclinic boxes can be used with off-diagonal pressure components. +See the region prism command for details. + +E: Invalid fix nvt/npt/nph pressure settings + +Settings for coupled dimensions must be the same. + +E: Fix nvt/npt/nph damping parameters must be > 0.0 + +Self-explanatory. + +E: Cannot use fix npt and fix deform on same component of stress tensor + +This would be changing the same box dimension twice. + +E: Temperature ID for fix nvt/nph/npt does not exist + +Self-explanatory. + +E: Pressure ID for fix npt/nph does not exist + +Self-explanatory. + +E: Fix npt/nph has tilted box too far in one step - periodic cell is too far from equilibrium state + +UNDOCUMENTED + +E: Could not find fix_modify temperature ID + +The compute ID for computing temperature does not exist. + +E: Fix_modify temperature ID does not compute temperature + +The compute ID assigned to the fix must compute temperature. + +W: Temperature for fix modify is not for group all + +The temperature compute is being used with a pressure calculation +which does operate on group all, so this may be inconsistent. + +E: Pressure ID for fix modify does not exist + +Self-explanatory. + +E: Could not find fix_modify pressure ID + +The compute ID for computing pressure does not exist. + +E: Fix_modify pressure ID does not compute pressure + +The compute ID assigned to the fix must compute pressure. + +*/ diff --git a/src/fix_nh_sphere.h b/src/fix_nh_sphere.h index 9a3a57b845..925726c7eb 100644 --- a/src/fix_nh_sphere.h +++ b/src/fix_nh_sphere.h @@ -32,3 +32,15 @@ class FixNHSphere : public FixNH { } #endif + +/* ERROR/WARNING messages: + +E: Fix nvt/nph/npt sphere requires atom style sphere + +UNDOCUMENTED + +E: Fix nvt/sphere requires extended particles + +This fix can only be used for particles of a finite size. + +*/ diff --git a/src/fix_nph.h b/src/fix_nph.h index 8cdbd8834f..a42d7f087c 100644 --- a/src/fix_nph.h +++ b/src/fix_nph.h @@ -34,3 +34,15 @@ class FixNPH : public FixNH { #endif #endif + +/* ERROR/WARNING messages: + +E: Temperature control can not be used with fix nph + +Self-explanatory. + +E: Pressure control must be used with fix nph + +Self-explanatory. + +*/ diff --git a/src/fix_nph_sphere.h b/src/fix_nph_sphere.h index 76e4736731..db8d5d743e 100644 --- a/src/fix_nph_sphere.h +++ b/src/fix_nph_sphere.h @@ -34,3 +34,15 @@ class FixNPHSphere : public FixNHSphere { #endif #endif + +/* ERROR/WARNING messages: + +E: Temperature control can not be used with fix nph/sphere + +Self-explanatory. + +E: Pressure control must be used with fix nph/sphere + +Self-explanatory. + +*/ diff --git a/src/fix_npt.h b/src/fix_npt.h index 50ded650b7..6cdd1b37c0 100644 --- a/src/fix_npt.h +++ b/src/fix_npt.h @@ -34,3 +34,15 @@ class FixNPT : public FixNH { #endif #endif + +/* ERROR/WARNING messages: + +E: Temperature control must be used with fix npt + +Self-explanatory. + +E: Pressure control must be used with fix npt + +Self-explanatory. + +*/ diff --git a/src/fix_npt_sphere.h b/src/fix_npt_sphere.h index 1bbd59e73b..efcd47b2ad 100644 --- a/src/fix_npt_sphere.h +++ b/src/fix_npt_sphere.h @@ -34,3 +34,15 @@ class FixNPTSphere : public FixNHSphere { #endif #endif + +/* ERROR/WARNING messages: + +E: Temperature control must be used with fix npt/sphere + +Self-explanatory. + +E: Pressure control must be used with fix npt/sphere + +Self-explanatory. + +*/ diff --git a/src/fix_nve.h b/src/fix_nve.h index 2be7a671e8..838f79b995 100644 --- a/src/fix_nve.h +++ b/src/fix_nve.h @@ -46,3 +46,13 @@ class FixNVE : public Fix { #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. + +*/ diff --git a/src/fix_nve_limit.h b/src/fix_nve_limit.h index 475b2e6419..68927155d7 100644 --- a/src/fix_nve_limit.h +++ b/src/fix_nve_limit.h @@ -47,3 +47,13 @@ class FixNVELimit : public Fix { #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. + +*/ diff --git a/src/fix_nve_noforce.h b/src/fix_nve_noforce.h index 90989869b8..29d198564a 100644 --- a/src/fix_nve_noforce.h +++ b/src/fix_nve_noforce.h @@ -42,3 +42,13 @@ class FixNVENoforce : public Fix { #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. + +*/ diff --git a/src/fix_nve_sphere.h b/src/fix_nve_sphere.h index c3148c2c54..89ffe806e0 100644 --- a/src/fix_nve_sphere.h +++ b/src/fix_nve_sphere.h @@ -40,3 +40,25 @@ class FixNVESphere : public FixNVE { #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: Fix nve/sphere requires atom style sphere + +UNDOCUMENTED + +E: Fix nve/sphere requires atom attribute mu + +An atom style with this attribute is needed. + +E: Fix nve/sphere requires extended particles + +This fix can only be used for particles of a finite size. + +*/ diff --git a/src/fix_nvt.h b/src/fix_nvt.h index 0e43604092..e0aa289a47 100644 --- a/src/fix_nvt.h +++ b/src/fix_nvt.h @@ -34,3 +34,15 @@ class FixNVT : public FixNH { #endif #endif + +/* ERROR/WARNING messages: + +E: Temperature control must be used with fix nvt + +Self-explanatory. + +E: Pressure control can not be used with fix nvt + +Self-explanatory. + +*/ diff --git a/src/fix_nvt_sllod.h b/src/fix_nvt_sllod.h index d4d5dd7b3a..a95065f8b7 100644 --- a/src/fix_nvt_sllod.h +++ b/src/fix_nvt_sllod.h @@ -40,3 +40,28 @@ class FixNVTSllod : public FixNH { #endif #endif + +/* ERROR/WARNING messages: + +E: Temperature control must be used with fix nvt/sllod + +Self-explanatory. + +E: Pressure control can not be used with fix nvt/sllod + +Self-explanatory. + +E: Temperature for fix nvt/sllod does not have a bias + +The specified compute must compute temperature with a bias. + +E: Using fix nvt/sllod with inconsistent fix deform remap option + +Fix nvt/sllod requires that deforming atoms have a velocity profile +provided by "remap v" as a fix deform option. + +E: Using fix nvt/sllod with no fix deform defined + +Self-explanatory. + +*/ diff --git a/src/fix_nvt_sphere.h b/src/fix_nvt_sphere.h index 60dd0a52e0..daf1cc9225 100644 --- a/src/fix_nvt_sphere.h +++ b/src/fix_nvt_sphere.h @@ -34,3 +34,15 @@ class FixNVTSphere : public FixNHSphere { #endif #endif + +/* ERROR/WARNING messages: + +E: Temperature control must be used with fix nvt/sphere + +Self-explanatory. + +E: Pressure control can not be used with fix nvt/sphere + +Self-explanatory. + +*/ diff --git a/src/fix_orient_fcc.h b/src/fix_orient_fcc.h index b83753619b..d565ca47b3 100644 --- a/src/fix_orient_fcc.h +++ b/src/fix_orient_fcc.h @@ -88,3 +88,28 @@ class FixOrientFCC : public Fix { #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: Fix orient/fcc file open failed + +The fix orient/fcc command could not open a specified file. + +E: Fix orient/fcc file read failed + +The fix orient/fcc command could not read the needed parameters from a +specified file. + +E: Fix orient/fcc found self twice + +The neighbor lists used by fix orient/fcc are messed up. If this +error occurs, it is likely a bug, so send an email to the +"developers"_http://lammps.sandia.gov/authors.html. + +*/ diff --git a/src/fix_planeforce.h b/src/fix_planeforce.h index 1fc1f306f1..78c66382da 100644 --- a/src/fix_planeforce.h +++ b/src/fix_planeforce.h @@ -42,3 +42,13 @@ class FixPlaneForce : public Fix { #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. + +*/ diff --git a/src/fix_press_berendsen.h b/src/fix_press_berendsen.h index cbe9a642a1..2caf9ea61c 100644 --- a/src/fix_press_berendsen.h +++ b/src/fix_press_berendsen.h @@ -60,3 +60,70 @@ class FixPressBerendsen : public Fix { #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: Invalid fix press/berendsen for a 2d simulation + +The z component of pressure cannot be controlled for a 2d model. + +E: Invalid fix press/berendsen pressure settings + +Settings for coupled dimensions must be the same. + +E: Cannot use fix press/berendsen on a non-periodic dimension + +Self-explanatory. + +E: Fix press/berendsen damping parameters must be > 0.0 + +Self-explanatory. + +E: Cannot use fix press/berendsen with triclinic box + +Self-explanatory. + +E: Cannot use fix press/berendsen and fix deform on same component of stress tensor + +These commands both change the box size/shape, so you cannot use both +together. + +E: Temperature ID for fix press/berendsen does not exist + +Self-explanatory. + +E: Pressure ID for fix press/berendsen does not exist + +The compute ID needed to compute pressure for the fix does not +exist. + +E: Could not find fix_modify temperature ID + +The compute ID for computing temperature does not exist. + +E: Fix_modify temperature ID does not compute temperature + +The compute ID assigned to the fix must compute temperature. + +W: Temperature for NPT is not for group all + +User-assigned temperature to NPT fix does not compute temperature for +all atoms. Since NPT computes a global pressure, the kinetic energy +contribution from the temperature is assumed to also be for all atoms. +Thus the pressure used by NPT could be inaccurate. + +E: Could not find fix_modify pressure ID + +The compute ID for computing pressure does not exist. + +E: Fix_modify pressure ID does not compute pressure + +The compute ID assigned to the fix must compute pressure. + +*/ diff --git a/src/fix_print.h b/src/fix_print.h index 52b4f59a89..c874d2dcde 100644 --- a/src/fix_print.h +++ b/src/fix_print.h @@ -42,3 +42,17 @@ class FixPrint : public Fix { #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: Cannot open fix print file %s + +The output file generated by the fix print command cannot be opened + +*/ diff --git a/src/fix_read_restart.h b/src/fix_read_restart.h index d1b985b4bb..897fc468a9 100644 --- a/src/fix_read_restart.h +++ b/src/fix_read_restart.h @@ -47,3 +47,6 @@ class FixReadRestart : public Fix { #endif #endif +/* ERROR/WARNING messages: + +*/ diff --git a/src/fix_recenter.h b/src/fix_recenter.h index 6e565bf9c9..ea78c09e3d 100644 --- a/src/fix_recenter.h +++ b/src/fix_recenter.h @@ -42,3 +42,31 @@ class FixRecenter : public Fix { #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: Could not find fix recenter group ID + +A group ID used in the fix recenter command does not exist. + +E: Use of fix recenter with undefined lattice + +Must use lattice command with fix recenter command if units option is +set to lattice. + +E: Fix recenter group has no atoms + +Self-explanatory. + +W: Fix recenter should come after all other integration fixes + +Other fixes may change the position of the center-of-mass, so +fix recenter should come last. + +*/ diff --git a/src/fix_respa.h b/src/fix_respa.h index bdfd7f73cd..74f53f1a6c 100644 --- a/src/fix_respa.h +++ b/src/fix_respa.h @@ -49,3 +49,6 @@ class FixRespa : public Fix { #endif #endif +/* ERROR/WARNING messages: + +*/ diff --git a/src/fix_restrain.h b/src/fix_restrain.h index c540459092..9188b28a5f 100644 --- a/src/fix_restrain.h +++ b/src/fix_restrain.h @@ -51,3 +51,25 @@ class FixRestrain : public Fix { #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: Fix restrain requires an atom map, see atom_modify + +UNDOCUMENTED + +E: Restrain atoms %d %d %d %d missing on proc %d at step %ld + +UNDOCUMENTED + +W: Restrain problem: %d %ld %d %d %d %d + +UNDOCUMENTED + +*/ diff --git a/src/fix_rigid.h b/src/fix_rigid.h index fa803df5f7..c8fa8f3c60 100644 --- a/src/fix_rigid.h +++ b/src/fix_rigid.h @@ -120,3 +120,77 @@ class FixRigid : public Fix { #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: Fix rigid molecule requires atom attribute molecule + +Self-explanatory. + +E: Could not find fix rigid group ID + +A group ID used in the fix rigid command does not exist. + +E: One or more atoms belong to multiple rigid bodies + +Two or more rigid bodies defined by the fix rigid command cannot +contain the same atom. + +E: No rigid bodies defined + +The fix specification did not end up defining any rigid bodies. + +E: Fix rigid z force cannot be on for 2d simulation + +UNDOCUMENTED + +E: Fix rigid xy torque cannot be on for 2d simulation + +UNDOCUMENTED + +E: Fix rigid langevin period must be > 0.0 + +UNDOCUMENTED + +E: One or zero atoms in rigid body + +Any rigid body defined by the fix rigid command must contain 2 or more +atoms. + +W: More than one fix rigid + +It is not efficient to use fix rigid more than once. + +E: Rigid fix must come before NPT/NPH fix + +NPT/NPH fix must be defined in input script after all rigid fixes, +else the rigid fix contribution to the pressure virial is +incorrect. + +E: Fix rigid atom has non-zero image flag in a non-periodic dimension + +You cannot set image flags for non-periodic dimensions. + +E: Insufficient Jacobi rotations for rigid body + +Eigensolve for rigid body was not sufficiently accurate. + +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 + +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. + +*/ diff --git a/src/fix_rigid_nve.h b/src/fix_rigid_nve.h index e20121a95b..3c30e6c5df 100644 --- a/src/fix_rigid_nve.h +++ b/src/fix_rigid_nve.h @@ -40,3 +40,6 @@ class FixRigidNVE : public FixRigid { #endif #endif +/* ERROR/WARNING messages: + +*/ diff --git a/src/fix_rigid_nvt.h b/src/fix_rigid_nvt.h index da4c8184fb..e65f281082 100644 --- a/src/fix_rigid_nvt.h +++ b/src/fix_rigid_nvt.h @@ -72,3 +72,33 @@ inline double FixRigidNVT::maclaurin_series(double x) #endif #endif + +/* ERROR/WARNING messages: + +E: Did not set temp for fix rigid/nvt + +The temp keyword must be used. + +E: Target temperature for fix rigid/nvt cannot be 0.0 + +Self-explanatory. + +E: Fix rigid/nvt period must be > 0.0 + +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: Fix_modify order must be 3 or 5 + +Self-explanatory. + +E: Cannot restart fix rigid/nvt with different # of chains + +This is because the restart file contains per-chain info. + +*/ diff --git a/src/fix_setforce.h b/src/fix_setforce.h index c8a493c624..7221397fc9 100644 --- a/src/fix_setforce.h +++ b/src/fix_setforce.h @@ -56,3 +56,30 @@ class FixSetForce : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Region ID for fix setforce does not exist + +Self-explanatory. + +E: Variable name for fix setforce does not exist + +Self-explanatory. + +E: Variable for fix setforce is invalid style + +Only equal-style variables can be used. + +E: Cannot use non-zero forces in an energy minimization + +Fix setforce cannot be used in this manner. Use fix addforce +instead. + +*/ diff --git a/src/fix_shake.h b/src/fix_shake.h index b0aa5c63d2..a0727b7cbc 100644 --- a/src/fix_shake.h +++ b/src/fix_shake.h @@ -115,3 +115,112 @@ class FixShake : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Cannot use fix shake with non-molecular system + +Your choice of atom style does not have bonds. + +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 bond type index for fix shake + +Self-explanatory. Check the fix shake command in the input script. + +E: Invalid angle type index for fix shake + +Self-explanatory. + +E: Invalid atom type index for fix shake + +Atom types must range from 1 to Ntypes inclusive. + +E: Invalid atom mass for fix shake + +Mass specified in fix shake command must be > 0.0. + +E: Too many masses for fix shake + +The fix shake command cannot list more masses than there are atom +types. + +E: More than one fix shake + +Only one fix shake can be defined. + +E: Fix shake cannot be used with minimization + +Cannot use fix shake while doing an energy minimization since +it turns off bonds that should contribute to the energy. + +E: Shake fix must come before NPT/NPH fix + +NPT fix must be defined in input script after SHAKE fix, else the +SHAKE fix contribution to the pressure virial is incorrect. + +E: Bond potential must be defined for SHAKE + +Cannot use fix shake unless bond potential is defined. + +E: Angle potential must be defined for SHAKE + +When shaking angles, an angle_style potential must be used. + +E: Shake angles have different bond types + +All 3-atom angle-constrained SHAKE clusters specified by the fix shake +command that are the same angle type, must also have the same bond +types for the 2 bonds in the angle. + +E: Shake atoms %d %d missing on proc %d at step %ld + +The 2 atoms in a single shake cluster specified by the fix shake +command are not all accessible to a processor. This probably means +an atom has moved too far. :dd + +E: Shake atoms %d %d %d missing on proc %d at step %ld + +The 3 atoms in a single shake cluster specified by the fix shake +command are not all accessible to a processor. This probably means +an atom has moved too far. :dd + +E: Shake atoms %d %d %d %d missing on proc %d at step %ld + +The 4 atoms in a single shake cluster specified by the fix shake +command are not all accessible to a processor. This probably means +an atom has moved too far. :dd + +E: Did not find fix shake partner info + +Could not find bond partners implied by fix shake command. This error +can be triggered if the delete_bonds command was used before fix +shake, and it removed bonds without resetting the 1-2, 1-3, 1-4 +weighting list via the special keyword. + +E: Shake cluster of more than 4 atoms + +A single cluster specified by the fix shake command can have no more +than 4 atoms. + +E: Shake clusters are connected + +A single cluster specified by the fix shake command must have a single +central atom with up to 3 other atoms bonded to it. + +W: Shake determinant < 0.0 + +The determinant of the quadratic equation being solved for a single +cluster specified by the fix shake command is numerically suspect. LAMMPS +will set it to 0.0 and continue. + +E: Shake determinant = 0.0 + +The determinant of the matrix being solved for a single cluster +specified by the fix shake command is numerically invalid. + +*/ diff --git a/src/fix_shear_history.h b/src/fix_shear_history.h index cdf4f2cea4..259a560b50 100644 --- a/src/fix_shear_history.h +++ b/src/fix_shear_history.h @@ -60,3 +60,18 @@ class FixShearHistory : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Pair style granular with history requires atoms have IDs + +Atoms in the simulation do not have IDs, so history effects +cannot be tracked by the granular pair potential. + +E: Too many touching neighbors - boost MAXTOUCH + +A granular simulation has too many neighbors touching one atom. The +MAXTOUCH parameter in fix_shear_history.cpp must be set larger and +LAMMPS must be re-built. + +*/ diff --git a/src/fix_spring.h b/src/fix_spring.h index 904829536b..92b5fb6673 100644 --- a/src/fix_spring.h +++ b/src/fix_spring.h @@ -58,3 +58,25 @@ class FixSpring : public Fix { #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: R0 < 0 for fix spring command + +Equilibrium spring length is invalid. + +E: Fix spring couple group ID does not exist + +Self-explanatory. + +E: Two groups cannot be the same in fix spring couple + +Self-explanatory. + +*/ diff --git a/src/fix_spring_rg.h b/src/fix_spring_rg.h index ec7b609162..9abc90fbd4 100644 --- a/src/fix_spring_rg.h +++ b/src/fix_spring_rg.h @@ -42,3 +42,13 @@ class FixSpringRG : public Fix { #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. + +*/ diff --git a/src/fix_spring_self.h b/src/fix_spring_self.h index b6376b122d..379866a0b9 100644 --- a/src/fix_spring_self.h +++ b/src/fix_spring_self.h @@ -58,3 +58,13 @@ class FixSpringSelf : public Fix { #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. + +*/ diff --git a/src/fix_store_force.h b/src/fix_store_force.h index fca59f50ce..cced61884d 100644 --- a/src/fix_store_force.h +++ b/src/fix_store_force.h @@ -47,3 +47,13 @@ class FixStoreForce : public Fix { #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. + +*/ diff --git a/src/fix_store_state.h b/src/fix_store_state.h index 11d83366ab..807c55af10 100644 --- a/src/fix_store_state.h +++ b/src/fix_store_state.h @@ -109,3 +109,72 @@ class FixStoreState : public Fix { #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: Fix store/state for atom property that isn't allocated + +Self-explanatory. + +E: Compute ID for fix store/state does not exist + +Self-explanatory. + +E: Fix store/state compute does not calculate per-atom values + +Computes that calculate global or local quantities cannot be used +with fix store/state. + +E: Fix store/state compute does not calculate a per-atom vector + +The compute calculates a per-atom vector. + +E: Fix store/state compute does not calculate a per-atom array + +The compute calculates a per-atom vector. + +E: Fix store/state compute array is accessed out-of-range + +Self-explanatory. + +E: Fix ID for fix store/state does not exist + +Self-explanatory + +E: Fix store/state fix does not calculate per-atom values + +Fixes that calculate global or local quantities cannot be used with +fix store/state. + +E: Fix store/state fix does not calculate a per-atom vector + +The fix calculates a per-atom array. + +E: Fix store/state fix does not calculate a per-atom array + +The fix calculates a per-atom vector. + +E: Fix store/state fix array is accessed out-of-range + +Self-explanatory. + +E: Fix for fix store/state not computed at compatible time + +Fixes generate their values on specific timesteps. Fix store/state +is requesting a value on a non-allowed timestep. + +E: Variable name for fix store/state does not exist + +Self-explanatory. + +E: Fix store/state variable is not atom-style variable + +Only atom-style variables calculate per-atom quantities. + +*/ diff --git a/src/fix_temp_berendsen.h b/src/fix_temp_berendsen.h index 7187383674..7a1df66772 100644 --- a/src/fix_temp_berendsen.h +++ b/src/fix_temp_berendsen.h @@ -49,3 +49,39 @@ class FixTempBerendsen : public Fix { #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: Fix temp/berendsen period must be > 0.0 + +Self-explanatory. + +E: Temperature ID for fix temp/berendsen does not exist + +Self-explanatory. + +E: Computed temperature for fix temp/berendsen cannot be 0.0 + +Self-explanatory. + +E: Could not find fix_modify temperature ID + +The compute ID for computing temperature does not exist. + +E: Fix_modify temperature ID does not compute temperature + +The compute ID assigned to the fix must compute temperature. + +W: Group for fix_modify temp != fix group + +The fix_modify command is specifying a temperature computation that +computes a temperature on a different group of atoms than the fix +itself operates on. This is probably not what you want to do. + +*/ diff --git a/src/fix_temp_rescale.h b/src/fix_temp_rescale.h index bd87e516bb..d02cd47606 100644 --- a/src/fix_temp_rescale.h +++ b/src/fix_temp_rescale.h @@ -49,3 +49,36 @@ class FixTempRescale : public Fix { #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: Temperature ID for fix temp/rescale does not exist + +Self-explanatory. + +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: Could not find fix_modify temperature ID + +The compute ID for computing temperature does not exist. + +E: Fix_modify temperature ID does not compute temperature + +The compute ID assigned to the fix must compute temperature. + +W: Group for fix_modify temp != fix group + +The fix_modify command is specifying a temperature computation that +computes a temperature on a different group of atoms than the fix +itself operates on. This is probably not what you want to do. + +*/ diff --git a/src/fix_thermal_conductivity.h b/src/fix_thermal_conductivity.h index ed9117ca91..7528762477 100644 --- a/src/fix_thermal_conductivity.h +++ b/src/fix_thermal_conductivity.h @@ -50,3 +50,26 @@ class FixThermalConductivity : public Fix { #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: Fix thermal/conductivity swap value must be positive + +Self-explanatory. + +W: Fix thermal/conductivity comes before fix ave/spatial + +The order of these 2 fixes in your input script is such that fix +thermal/conductivity comes first. If you are using fix ave/spatial to +measure the temperature profile induced by fix viscosity, then this +may cause a glitch in the profile since you are averaging immediately +after swaps have occurred. Flipping the order of the 2 fixes +typically helps. + +*/ diff --git a/src/fix_tmd.h b/src/fix_tmd.h index ee4a723d89..49768293e6 100644 --- a/src/fix_tmd.h +++ b/src/fix_tmd.h @@ -60,3 +60,50 @@ class FixTMD : public Fix { #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: Cannot use fix TMD unless atom map exists + +Using this fix requires the ability to lookup an atom index, which is +provided by an atom map. An atom map does not exist (by default) for +non-molecular problems. Using the atom_modify map command will force +an atom map to be created. + +E: Cannot open fix tmd file %s + +The output file for the fix tmd command cannot be opened. Check that +the path and name are correct. + +E: Fix tmd must come after integration fixes + +Any fix tmd command must appear in the input script after all time +integration fixes (nve, nvt, npt). See the fix tmd documentation for +details. + +E: Incorrect format in TMD target file + +Format of file read by fix tmd command is incorrect. + +E: TMD target file did not list all group atoms + +The target file for the fix tmd command did not list all atoms in the +fix group. + +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/fix_ttm.h b/src/fix_ttm.h index f02e3abfeb..6669e21d63 100644 --- a/src/fix_ttm.h +++ b/src/fix_ttm.h @@ -74,3 +74,83 @@ class FixTTM : public Fix { #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: Cannot open file %s + +The specified file cannot be opened. Check that the path and name are +correct. + +E: Cannot open fix ttm file %s + +The output file for the fix ttm command cannot be opened. Check that +the path and name are correct. + +E: Invalid random number seed in fix ttm command + +Random number seed must be > 0. + +E: Fix ttm electronic_specific_heat must be > 0.0 + +Self-explanatory. + +E: Fix ttm electronic_density must be > 0.0 + +Self-explanatory. + +E: Fix ttm electronic_thermal_conductivity must be >= 0.0 + +Self-explanatory. + +E: Fix ttm gamma_p must be > 0.0 + +Self-explanatory. + +E: Fix ttm gamma_s must be >= 0.0 + +Self-explanatory. + +E: Fix ttm v_0 must be >= 0.0 + +Self-explanatory. + +E: Fix ttm number of nodes must be > 0 + +Self-explanatory. + +E: Cannot use fix ttm with 2d simulation + +This is a current restriction of this fix due to the grid it creates. + +E: Cannot use nonperiodic boundares with fix ttm + +This fix requires a fully periodic simulation box. + +E: Cannot use fix ttm with triclinic box + +This is a current restriction of this fix due to the grid it creates. + +E: Electronic temperature dropped below zero + +Something has gone wrong with the fix ttm electron temperature model. + +E: Fix ttm electron temperatures must be > 0.0 + +Self-explanatory. + +E: Initial temperatures not all set in fix ttm + +Self-explantory. + +W: Too many inner timesteps in fix ttm + +Self-explanatory. + +*/ diff --git a/src/fix_viscosity.h b/src/fix_viscosity.h index fc62d4b323..46ae4727a3 100644 --- a/src/fix_viscosity.h +++ b/src/fix_viscosity.h @@ -51,3 +51,30 @@ class FixViscosity : public Fix { #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: Fix viscosity swap value must be positive + +Self-explanatory. + +E: Fix viscosity vtarget value must be positive + +Self-explanatory. + +W: Fix viscosity comes before fix ave/spatial + +The order of these 2 fixes in your input script is such that +fix viscosity comes first. If you are using fix ave/spatial +to measure the velocity profile induced by fix viscosity, then +this may cause a glitch in the profile since you are averaging +immediately after swaps have occurred. Flipping the order +of the 2 fixes typically helps. + +*/ diff --git a/src/fix_viscous.h b/src/fix_viscous.h index de2c5156e1..06b67c1299 100644 --- a/src/fix_viscous.h +++ b/src/fix_viscous.h @@ -45,3 +45,13 @@ class FixViscous : public Fix { #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. + +*/ diff --git a/src/fix_wall.h b/src/fix_wall.h index 9c2bd5ed27..4d78587ab8 100644 --- a/src/fix_wall.h +++ b/src/fix_wall.h @@ -53,3 +53,42 @@ class FixWall : public Fix { } #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: Wall defined twice in fix wall command + +Self-explanatory. + +E: Fix wall cutoff <= 0.0 + +Self-explanatory. + +E: Cannot use fix wall in periodic dimension + +Self-explanatory. + +E: Cannot use fix wall zlo/zhi for a 2d simulation + +Self-explanatory. + +E: Use of fix wall with undefined lattice + +Must use lattice command with fix wall command if units option is set +to lattice. + +E: Variable name for fix wall does not exist + +Self-explanatory. + +E: Variable for fix wall is invalid style + +Only equal-style variables can be used. + +*/ diff --git a/src/fix_wall_harmonic.h b/src/fix_wall_harmonic.h index a5aa575e01..23947b4e6b 100644 --- a/src/fix_wall_harmonic.h +++ b/src/fix_wall_harmonic.h @@ -38,3 +38,12 @@ class FixWallHarmonic : public FixWall { #endif #endif + +/* ERROR/WARNING messages: + +E: Particle on or inside fix wall surface + +Particles must be "exterior" to the wall in order for energy/force to +be calculated. + +*/ diff --git a/src/fix_wall_lj126.h b/src/fix_wall_lj126.h index 882efbafda..37fb89446d 100644 --- a/src/fix_wall_lj126.h +++ b/src/fix_wall_lj126.h @@ -38,3 +38,12 @@ class FixWallLJ126 : public FixWall { #endif #endif + +/* ERROR/WARNING messages: + +E: Particle on or inside fix wall surface + +Particles must be "exterior" to the wall in order for energy/force to +be calculated. + +*/ diff --git a/src/fix_wall_lj93.h b/src/fix_wall_lj93.h index 78df357c64..30e2788c02 100644 --- a/src/fix_wall_lj93.h +++ b/src/fix_wall_lj93.h @@ -38,3 +38,12 @@ class FixWallLJ93 : public FixWall { #endif #endif + +/* ERROR/WARNING messages: + +E: Particle on or inside fix wall surface + +Particles must be "exterior" to the wall in order for energy/force to +be calculated. + +*/ diff --git a/src/fix_wall_reflect.h b/src/fix_wall_reflect.h index 2345a4b19c..475c4a3382 100644 --- a/src/fix_wall_reflect.h +++ b/src/fix_wall_reflect.h @@ -46,3 +46,42 @@ class FixWallReflect : public Fix { #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: Wall defined twice in fix wall/reflect command + +Self-explanatory. + +E: Cannot use fix wall/reflect in periodic dimension + +Self-explanatory. + +E: Cannot use fix wall/reflect zlo/zhi for a 2d simulation + +Self-explanatory. + +E: Use of fix wall with undefined lattice + +Must use lattice command with fix wall command if units option is set +to lattice. + +E: Variable name for fix wall/reflect does not exist + +Self-explanatory. + +E: Variable for fix wall/reflect is invalid style + +Only equal-style variables can be used. + +W: Should not allow rigid bodies to bounce off relecting walls + +LAMMPS allows this, but their dynamics are not computed correctly. + +*/ diff --git a/src/fix_wall_region.h b/src/fix_wall_region.h index 03bc4b8b47..d1cc21a6a1 100644 --- a/src/fix_wall_region.h +++ b/src/fix_wall_region.h @@ -60,3 +60,34 @@ class FixWallRegion : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Region ID for fix wall/region does not exist + +Self-explanatory. + +E: Fix wall/region cutoff <= 0.0 + +Self-explanatory. + +E: Fix wall/region colloid requires atom style sphere + +UNDOCUMENTED + +E: Fix wall/region colloid requires extended particles + +Self-explanatory. + +E: Particle on or inside surface of region used in fix wall/region + +Particles must be "exterior" to the region surface in order for +energy/force to be calculated. + +*/ diff --git a/src/force.h b/src/force.h index bafa38acf9..efdca6d1e9 100644 --- a/src/force.h +++ b/src/force.h @@ -100,3 +100,49 @@ class Force : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Invalid pair style + +The choice of pair style is unknown. + +E: Invalid bond style + +The choice of bond style is unknown. + +E: Invalid angle style + +The choice of angle style is unknown. + +E: Invalid dihedral style + +The choice of dihedral style is unknown. + +E: Invalid improper style + +The choice of improper style is unknown. + +E: Invalid kspace style + +The choice of kspace style is unknown. + +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: Numeric index is out of bounds + +UNDOCUMENTED + +E: Expected floating point parameter in input script or data file + +The quantity being read is an integer on non-numeric value. + +E: Expected integer parameter in input script or data file + +The quantity being read is a floating point or non-numeric value. + +*/ diff --git a/src/group.h b/src/group.h index da9e2e0c4f..6c3ea74bca 100644 --- a/src/group.h +++ b/src/group.h @@ -69,3 +69,55 @@ class Group : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Group command before simulation box is defined + +The group 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: Could not find group delete group ID + +Self-explanatory. + +E: Cannot delete group all + +Self-explanatory. + +E: Cannot delete group currently used by a fix + +Self-explanatory. + +E: Cannot delete group currently used by a compute + +Self-explanatory. + +E: Cannot delete group currently used by a dump + +Self-explanatory. + +E: Cannot delete group currently used by atom_modify first + +Self-explanatory. + +E: Too many groups + +The maximum number of atom groups (including the "all" group) is +given by MAX_GROUP in group.cpp and is 32. + +E: Group region ID does not exist + +A region ID used in the group command does not exist. + +E: Group ID does not exist + +A group ID used in the group command does not exist. + +*/ diff --git a/src/improper.h b/src/improper.h index d766015e34..30322a4834 100644 --- a/src/improper.h +++ b/src/improper.h @@ -53,3 +53,17 @@ class Improper : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Improper coeffs are not set + +No improper coefficients have been assigned in the data file or via +the improper_coeff command. + +E: All improper coeffs are not set + +All improper coefficients must be set in the data file or by the +improper_coeff command before running a simulation. + +*/ diff --git a/src/input.cpp b/src/input.cpp index b0358004d8..f04717e523 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -1167,9 +1167,9 @@ void Input::package() } else if (strcmp(arg[0],"gpu") == 0) { char **fixarg = new char*[2+narg]; - fixarg[0] = "package_gpu"; - fixarg[1] = "all"; - fixarg[2] = "GPU"; + fixarg[0] = (char *) "package_gpu"; + fixarg[1] = (char *) "all"; + fixarg[2] = (char *) "GPU"; for (int i = 1; i < narg; i++) fixarg[i+2] = arg[i]; modify->allow_early_fix = 1; modify->add_fix(2+narg,fixarg,NULL); @@ -1178,9 +1178,9 @@ void Input::package() } else if (strcmp(arg[0],"omp") == 0) { char **fixarg = new char*[2+narg]; - fixarg[0] = "package_omp"; - fixarg[1] = "all"; - fixarg[2] = "OMP"; + fixarg[0] = (char *) "package_omp"; + fixarg[1] = (char *) "all"; + fixarg[2] = (char *) "OMP"; for (int i = 1; i < narg; i++) fixarg[i+2] = arg[i]; modify->allow_early_fix = 1; modify->add_fix(2+narg,fixarg,NULL); diff --git a/src/input.h b/src/input.h index fd08a60982..3fe588989d 100644 --- a/src/input.h +++ b/src/input.h @@ -117,3 +117,203 @@ class Input : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Label wasn't found in input script + +Self-explanatory. + +E: Input line too long: %s + +This is a hard (very large) limit defined in the input.cpp file. + +E: Unknown command: %s + +The command is not known to LAMMPS. Check the input script. + +E: Another input script is already being processed + +Cannot attempt to open a 2nd input script, when the original file is +still being processed. + +E: Cannot open input script %s + +Self-explanatory. + +E: Unbalanced quotes in input line + +No matching end double quote was found following a leading double +quote. + +E: Invalid variable name + +Variable name used in an input script line is invalid. + +E: Substitution for illegal variable + +Input script line contained a variable that could not be substituted +for. + +E: Input line too long after variable substitution + +This is a hard (very large) limit defined in the input.cpp 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: Cannot open logfile %s + +The LAMMPS log file specified in the input script cannot be opened. +Check that the path and name are correct. + +E: Angle_coeff command before simulation box is defined + +The angle_coeff command cannot be used before a read_data, +read_restart, or create_box command. + +E: Angle_coeff command before angle_style is defined + +Coefficients cannot be set in the data file or via the angle_coeff +command until an angle_style has been assigned. + +E: Angle_coeff command when no angles allowed + +The chosen atom style does not allow for angles to be defined. + +E: Angle_style command when no angles allowed + +The chosen atom style does not allow for angles to be defined. + +E: Atom_style command after simulation box is defined + +The atom_style command cannot be used after a read_data, +read_restart, or create_box command. + +E: Bond_coeff command before simulation box is defined + +The bond_coeff command cannot be used before a read_data, +read_restart, or create_box command. + +E: Bond_coeff command before bond_style is defined + +Coefficients cannot be set in the data file or via the bond_coeff +command until an bond_style has been assigned. + +E: Bond_coeff command when no bonds allowed + +The chosen atom style does not allow for bonds to be defined. + +E: Bond_style command when no bonds allowed + +The chosen atom style does not allow for bonds to be defined. + +E: Boundary command after simulation box is defined + +The boundary command cannot be used after a read_data, read_restart, +or create_box command. + +E: Dihedral_coeff command before simulation box is defined + +The dihedral_coeff command cannot be used before a read_data, +read_restart, or create_box command. + +E: Dihedral_coeff command before dihedral_style is defined + +Coefficients cannot be set in the data file or via the dihedral_coeff +command until an dihedral_style has been assigned. + +E: Dihedral_coeff command when no dihedrals allowed + +The chosen atom style does not allow for dihedrals to be defined. + +E: Dihedral_style command when no dihedrals allowed + +The chosen atom style does not allow for dihedrals to be defined. + +E: Dimension command after simulation box is defined + +The dimension command cannot be used after a read_data, +read_restart, or create_box command. + +E: Improper_coeff command before simulation box is defined + +The improper_coeff command cannot be used before a read_data, +read_restart, or create_box command. + +E: Improper_coeff command before improper_style is defined + +Coefficients cannot be set in the data file or via the improper_coeff +command until an improper_style has been assigned. + +E: Improper_coeff command when no impropers allowed + +The chosen atom style does not allow for impropers to be defined. + +E: Improper_style command when no impropers allowed + +The chosen atom style does not allow for impropers to be defined. + +E: KSpace style has not yet been set + +Cannot use kspace_modify command until a kspace style is set. + +E: Mass command before simulation box is defined + +The mass command cannot be used before a read_data, read_restart, or +create_box command. + +E: Min_style command before simulation box is defined + +The min_style command cannot be used before a read_data, read_restart, +or create_box command. + +E: Newton bond change after simulation box is defined + +The newton command cannot be used to change the newton bond value +after a read_data, read_restart, or create_box command. + +E: Package command after simulation box is defined + +UNDOCUMENTED + +E: Package cuda command without USER-CUDA installed + +UNDOCUMENTED + +E: Pair_coeff command before simulation box is defined + +The pair_coeff command cannot be used before a read_data, +read_restart, or create_box command. + +E: Pair_coeff command before pair_style is defined + +Self-explanatory. + +E: Pair_modify command before pair_style is defined + +Self-explanatory. + +E: Pair_write command before pair_style is defined + +Self-explanatory. + +E: Processors command after simulation box is defined + +The processors command cannot be used after a read_data, read_restart, +or create_box command. + +E: Run_style command before simulation box is defined + +The run_style command cannot be used before a read_data, +read_restart, or create_box command. + +E: Units command after simulation box is defined + +The units command cannot be used after a read_data, read_restart, or +create_box command. + +*/ diff --git a/src/integrate.h b/src/integrate.h index 3c75176a10..853390ae12 100644 --- a/src/integrate.h +++ b/src/integrate.h @@ -49,3 +49,6 @@ class Integrate : protected Pointers { } #endif +/* ERROR/WARNING messages: + +*/ diff --git a/src/irregular.h b/src/irregular.h index ccd317f2e8..06b840171f 100644 --- a/src/irregular.h +++ b/src/irregular.h @@ -89,3 +89,6 @@ class Irregular : protected Pointers { } #endif +/* ERROR/WARNING messages: + +*/ diff --git a/src/kspace.cpp b/src/kspace.cpp index 116535f8ee..aa50ec1cd7 100644 --- a/src/kspace.cpp +++ b/src/kspace.cpp @@ -73,7 +73,7 @@ void KSpace::modify_params(int narg, char **arg) /* ---------------------------------------------------------------------- */ -void *KSpace::extract(char *str) +void *KSpace::extract(const char *str) { if (strcmp(str,"scale") == 0) return (void *) &scale; return NULL; diff --git a/src/kspace.h b/src/kspace.h index f77bacfcdc..fa54e48375 100644 --- a/src/kspace.h +++ b/src/kspace.h @@ -29,7 +29,7 @@ class KSpace : protected Pointers { KSpace(class LAMMPS *, int, char **); virtual ~KSpace() {} void modify_params(int, char **); - void *extract(char *); + void *extract(const char *); virtual void init() = 0; virtual void setup() = 0; @@ -48,3 +48,22 @@ class KSpace : protected Pointers { } #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: Bad kspace_modify slab parameter + +Kspace_modify value for the slab/volume keyword must be >= 2.0. + +W: Kspace_modify slab param < 2.0 may cause unphysical behavior + +The kspace_modify slab parameter should be larger to insure periodic +grids padded with empty space do not overlap. + +*/ diff --git a/src/lammps.h b/src/lammps.h index 811e01b2a5..7a6b74d01d 100644 --- a/src/lammps.h +++ b/src/lammps.h @@ -59,3 +59,98 @@ class LAMMPS { } #endif + +/* ERROR/WARNING messages: + +E: Invalid command-line argument + +One or more command-line arguments is invalid. Check the syntax of +the command you are using to launch LAMMPS. + +E: Cannot use -reorder after -partition + +UNDOCUMENTED + +E: Processor partitions are inconsistent + +The total number of processors in all partitions must match the number +of processors LAMMPS is running on. + +E: Must use -in switch with multiple partitions + +A multi-partition simulation cannot read the input script from stdin. +The -in command-line option must be used to specify a file. + +E: Can only use -pscreen with multiple partitions + +UNDOCUMENTED + +E: Can only use -plog with multiple partitions + +UNDOCUMENTED + +E: Cannot open universe screen file + +For a multi-partition run, the master screen file cannot be opened. +Check that the directory you are running in allows for files to be +created. + +E: Cannot open log.lammps + +The default LAMMPS log file cannot be opened. Check that the +directory you are running in allows for files to be created. + +E: Cannot open universe log file + +For a multi-partition run, the master log file cannot be opened. +Check that the directory you are running in allows for files to be +created. + +E: Cannot open input script %s + +Self-explanatory. + +E: Cannot open screen file + +The screen file specified as a command-line argument cannot be +opened. Check that the directory you are running in allows for files +to be created. + +E: Cannot open logfile + +The LAMMPS log file named in a command-line argument cannot be opened. +Check that the path and name are correct. + +E: Smallint setting in lmptype.h is invalid + +It has to be the size of an integer. + +E: Tagint setting in lmptype.h is invalid + +Tagint must be as large or larger than smallint. + +E: Bigint setting in lmptype.h is invalid + +Size of bigint is less than size of tagint. + +E: MPI_LMP_TAGINT and tagint in lmptype.h are not compatible + +The size of the MPI datatype does not match the size of a tagint. + +E: MPI_LMP_BIGINT and bigint in lmptype.h are not compatible + +The size of the MPI datatype does not match the size of a bigint. + +E: Small, tag, big integers are not sized correctly + +UNDOCUMENTED + +E: 64-bit atom IDs are not yet supported + +UNDOCUMENTED + +E: Cannot use -cuda on without USER-CUDA installed + +UNDOCUMENTED + +*/ diff --git a/src/lattice.h b/src/lattice.h index f38d2ac556..c539856655 100644 --- a/src/lattice.h +++ b/src/lattice.h @@ -58,3 +58,59 @@ private: } #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: Lattice style incompatible with simulation dimension + +2d simulation can use sq, sq2, or hex lattice. 3d simulation can use +sc, bcc, or fcc lattice. + +E: Invalid option in lattice command for non-custom style + +Certain lattice keywords are not supported unless the +lattice style is "custom". + +E: No basis atoms in lattice + +Basis atoms must be defined for lattice style user. + +E: Lattice orient vectors are not orthogonal + +The three specified lattice orientation vectors must be mutually +orthogonal. + +E: Lattice orient vectors are not right-handed + +The three specified lattice orientation vectors must create a +right-handed coordinate system such that a1 cross a2 = a3. + +E: Lattice primitive vectors are collinear + +The specified lattice primitive vectors do not for a unit cell with +non-zero volume. + +E: Lattice settings are not compatible with 2d simulation + +One or more of the specified lattice vectors has a non-zero z +component. + +E: Lattice spacings are invalid + +Each x,y,z spacing must be > 0. + +E: Degenerate lattice primitive vectors + +Invalid set of 3 lattice vectors for lattice command. + +E: Zero-length lattice orient vector + +Self-explanatory. + +*/ diff --git a/src/library.h b/src/library.h index 3d692b4f50..213a004c25 100644 --- a/src/library.h +++ b/src/library.h @@ -44,3 +44,6 @@ void lammps_put_coords(void *, double *); #ifdef __cplusplus } #endif +/* ERROR/WARNING messages: + +*/ diff --git a/src/memory.h b/src/memory.h index 9ee0898e37..0073be189f 100644 --- a/src/memory.h +++ b/src/memory.h @@ -479,3 +479,22 @@ class Memory : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Failed to allocate %ld bytes for array %s + +Your LAMMPS simulation has run out of memory. You need to run a +smaller simulation or on more processors. :dd + +E: Failed to reallocate %ld bytes for array %s + +Your LAMMPS simulation has run out of memory. You need to run a +smaller simulation or on more processors. :dd + +E: Cannot create/grow a vector/array of pointers for %s + +LAMMPS code is making an illegal call to the templated memory +allocaters, to create a vector or array of pointers. + +*/ diff --git a/src/min.cpp b/src/min.cpp index 2fe0ab7789..6178482584 100644 --- a/src/min.cpp +++ b/src/min.cpp @@ -762,15 +762,15 @@ double Min::fnorm_inf() char *Min::stopstrings(int n) { - char *strings[] = {"max iterations", - "max force evaluations", - "energy tolerance", - "force tolerance", - "search direction is not downhill", - "linesearch alpha is zero", - "forces are zero", - "quadratic factors are zero", - "trust region too small", - "HFTN minimizer error"}; - return strings[n]; + const char *strings[] = {"max iterations", + "max force evaluations", + "energy tolerance", + "force tolerance", + "search direction is not downhill", + "linesearch alpha is zero", + "forces are zero", + "quadratic factors are zero", + "trust region too small", + "HFTN minimizer error"}; + return (char *) strings[n]; } diff --git a/src/min.h b/src/min.h index 47956059d8..b6cda2dcbf 100644 --- a/src/min.h +++ b/src/min.h @@ -107,3 +107,35 @@ class Min : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +W: Resetting reneighboring criteria during minimization + +Minimization requires that neigh_modify settings be delay = 0, every = +1, check = yes. Since these settings were not in place, LAMMPS +changed them and will restore them to their original values after the +minimization. + +E: Minimization could not find thermo_pe compute + +This compute is created by the thermo command. It must have been +explicitly deleted by a uncompute command. + +E: Cannot use a damped dynamics min style with fix box/relax + +This is a current restriction in LAMMPS. Use another minimizer +style. + +E: Cannot use a damped dynamics min style with per-atom DOF + +This is a current restriction in LAMMPS. Use another minimizer +style. + +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. + +*/ diff --git a/src/minimize.h b/src/minimize.h index 61f81748f9..8a4fa36f48 100644 --- a/src/minimize.h +++ b/src/minimize.h @@ -34,3 +34,23 @@ class Minimize : 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: Minimize command before simulation box is defined + +The minimize command cannot be used before a read_data, read_restart, +or create_box command. + +E: Too many iterations + +You must use a number of iterations that fit in a 32-bit integer +for minimization. + +*/ diff --git a/src/modify.cpp b/src/modify.cpp index c07416ac44..aeafe61d57 100644 --- a/src/modify.cpp +++ b/src/modify.cpp @@ -839,7 +839,7 @@ void Modify::modify_compute(int narg, char **arg) delete a Compute from list of Computes ------------------------------------------------------------------------- */ -void Modify::delete_compute(char *id) +void Modify::delete_compute(const char *id) { int icompute = find_compute(id); if (icompute < 0) error->all(FLERR,"Could not find compute ID to delete"); @@ -856,7 +856,7 @@ void Modify::delete_compute(char *id) return index of compute or -1 if not found ------------------------------------------------------------------------- */ -int Modify::find_compute(char *id) +int Modify::find_compute(const char *id) { int icompute; for (icompute = 0; icompute < ncompute; icompute++) diff --git a/src/modify.h b/src/modify.h index 637ca702ee..695d314294 100644 --- a/src/modify.h +++ b/src/modify.h @@ -88,8 +88,8 @@ class Modify : protected Pointers { void add_compute(int, char **, char *suffix = NULL); void modify_compute(int, char **); - void delete_compute(char *); - int find_compute(char *); + void delete_compute(const char *); + int find_compute(const char *); void clearstep_compute(); void addstep_compute(bigint); void addstep_compute_all(bigint); @@ -138,3 +138,69 @@ class Modify : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +W: One or more atoms are time integrated more than once + +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: Could not find fix group ID + +A group ID used in the fix command does not exist. + +E: Replacing a fix, but new style != old style + +A fix ID can be used a 2nd time, but only if the style matches the +previous fix. In this case it is assumed you with to reset a fix's +parameters. This error may mean you are mistakenly re-using a fix ID +when you do not intend to. + +W: Replacing a fix, but new group != old group + +The ID and style of a fix match for a fix you are changing with a fix +command, but the new group you are specifying does not match the old +group. + +E: Invalid fix style + +The choice of fix style is unknown. + +E: Could not find fix_modify ID + +A fix ID used in the fix_modify command does not exist. + +E: Could not find fix ID to delete + +Self-explanatory. + +E: Reuse of compute ID + +A compute ID cannot be used twice. + +E: Invalid compute style + +Self-explanatory. + +E: Could not find compute_modify ID + +Self-explanatory. + +E: Could not find compute ID to delete + +Self-explanatory. + +*/ diff --git a/src/neigh_bond.h b/src/neigh_bond.h new file mode 100644 index 0000000000..c698aad115 --- /dev/null +++ b/src/neigh_bond.h @@ -0,0 +1,44 @@ +/* ---------------------------------------------------------------------- + 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: Bond atoms %d %d missing on proc %d at step %ld + +One or both of 2 atoms needed to compute a particular bond are +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. :dd + +E: Angle atoms %d %d %d missing on proc %d at step %ld + +One or more of 3 atoms needed to compute a particular angle are +missing on this processor. Typically this is because the pairwise +cutoff is set too short or the angle has blown apart and an atom is +too far away. :dd + +E: Dihedral atoms %d %d %d %d missing on proc %d at step %ld + +One or more of 4 atoms needed to compute a particular dihedral are +missing on this processor. Typically this is because the pairwise +cutoff is set too short or the dihedral has blown apart and an atom is +too far away. :dd + +E: Improper atoms %d %d %d %d missing on proc %d at step %ld + +One or more of 4 atoms needed to compute a particular improper are +missing on this processor. Typically this is because the pairwise +cutoff is set too short or the improper has blown apart and an atom is +too far away. :dd + +*/ diff --git a/src/GPU/pair_lj_sdk_gpu.h b/src/neigh_derive.h similarity index 52% rename from src/GPU/pair_lj_sdk_gpu.h rename to src/neigh_derive.h index cb5e30bd45..bcc9497925 100644 --- a/src/GPU/pair_lj_sdk_gpu.h +++ b/src/neigh_derive.h @@ -11,38 +11,12 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#ifdef PAIR_CLASS +/* ERROR/WARNING messages: -PairStyle(lj/sdk/gpu,PairLJSDKGPU) -PairStyle(cg/cmm/gpu,PairLJSDKGPU) +E: Neighbor list overflow, boost neigh_modify one or page -#else +There are too many neighbors of a single atom. Use the neigh_modify +command to increase the neighbor page size and the max number of +neighbors allowed for one atom. -#ifndef LMP_PAIR_LJ_SDK_GPU_H -#define LMP_PAIR_LJ_SDK_GPU_H - -#include "pair_lj_sdk.h" - -namespace LAMMPS_NS { - -class PairLJSDKGPU : public PairLJSDK { - public: - PairLJSDKGPU(LAMMPS *lmp); - ~PairLJSDKGPU(); - template - void cpu_compute(int, int, int *, int *, int **); - void compute(int, int); - void init_style(); - double memory_usage(); - - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; - - private: - int gpu_mode; - double cpu_time; - int *gpulist; -}; - -} -#endif -#endif +*/ diff --git a/src/neigh_full.h b/src/neigh_full.h new file mode 100644 index 0000000000..bcc9497925 --- /dev/null +++ b/src/neigh_full.h @@ -0,0 +1,22 @@ +/* ---------------------------------------------------------------------- + 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: Neighbor list overflow, boost neigh_modify one or page + +There are too many neighbors of a single atom. Use the neigh_modify +command to increase the neighbor page size and the max number of +neighbors allowed for one atom. + +*/ diff --git a/src/neigh_gran.h b/src/neigh_gran.h new file mode 100644 index 0000000000..bcc9497925 --- /dev/null +++ b/src/neigh_gran.h @@ -0,0 +1,22 @@ +/* ---------------------------------------------------------------------- + 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: Neighbor list overflow, boost neigh_modify one or page + +There are too many neighbors of a single atom. Use the neigh_modify +command to increase the neighbor page size and the max number of +neighbors allowed for one atom. + +*/ diff --git a/src/neigh_half_bin.h b/src/neigh_half_bin.h new file mode 100644 index 0000000000..bcc9497925 --- /dev/null +++ b/src/neigh_half_bin.h @@ -0,0 +1,22 @@ +/* ---------------------------------------------------------------------- + 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: Neighbor list overflow, boost neigh_modify one or page + +There are too many neighbors of a single atom. Use the neigh_modify +command to increase the neighbor page size and the max number of +neighbors allowed for one atom. + +*/ diff --git a/src/neigh_half_multi.h b/src/neigh_half_multi.h new file mode 100644 index 0000000000..bcc9497925 --- /dev/null +++ b/src/neigh_half_multi.h @@ -0,0 +1,22 @@ +/* ---------------------------------------------------------------------- + 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: Neighbor list overflow, boost neigh_modify one or page + +There are too many neighbors of a single atom. Use the neigh_modify +command to increase the neighbor page size and the max number of +neighbors allowed for one atom. + +*/ diff --git a/src/neigh_half_nsq.h b/src/neigh_half_nsq.h new file mode 100644 index 0000000000..bcc9497925 --- /dev/null +++ b/src/neigh_half_nsq.h @@ -0,0 +1,22 @@ +/* ---------------------------------------------------------------------- + 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: Neighbor list overflow, boost neigh_modify one or page + +There are too many neighbors of a single atom. Use the neigh_modify +command to increase the neighbor page size and the max number of +neighbors allowed for one atom. + +*/ diff --git a/src/neigh_respa.h b/src/neigh_respa.h new file mode 100644 index 0000000000..bcc9497925 --- /dev/null +++ b/src/neigh_respa.h @@ -0,0 +1,22 @@ +/* ---------------------------------------------------------------------- + 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: Neighbor list overflow, boost neigh_modify one or page + +There are too many neighbors of a single atom. Use the neigh_modify +command to increase the neighbor page size and the max number of +neighbors allowed for one atom. + +*/ diff --git a/src/neighbor.cpp b/src/neighbor.cpp index a918249f96..54ead69fbd 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -1639,11 +1639,9 @@ void Neighbor::modify_params(int narg, char **arg) } else if (strcmp(arg[iarg+1],"molecule") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal neigh_modify command"); - if (atom->molecule_flag == 0) { - char *str = (char *) - "Neigh_modify exclude molecule requires atom attribute molecule"; - error->all(FLERR,str); - } + if (atom->molecule_flag == 0) + error->all(FLERR,"Neigh_modify exclude molecule " + "requires atom attribute molecule"); if (nex_mol == maxex_mol) { maxex_mol += EXDELTA; memory->grow(ex_mol_group,maxex_mol,"neigh:ex_mol_group"); diff --git a/src/neighbor.h b/src/neighbor.h index 898298682a..6f45743c55 100644 --- a/src/neighbor.h +++ b/src/neighbor.h @@ -299,3 +299,86 @@ class Neighbor : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Neighbor delay must be 0 or multiple of every setting + +The delay and every parameters set via the neigh_modify command are +inconsistent. If the delay setting is non-zero, then it must be a +multiple of the every setting. + +E: Neighbor page size must be >= 10x the one atom setting + +This is required to prevent wasting too much memory. + +E: Invalid atom type in neighbor exclusion list + +Atom types must range from 1 to Ntypes inclusive. + +E: Neighbor include group not allowed with ghost neighbors + +This is a current restriction within LAMMPS. + +E: Neighbor multi not yet enabled for ghost neighbors + +This is a current restriction within LAMMPS. + +E: Neighbor multi not yet enabled for granular + +Self-explanatory. + +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 + +UNDOCUMENTED + +W: Building an occasional neighobr list when atoms may have moved too far + +This can cause LAMMPS to crash when the neighbor list is built. +The solution is to check for building the regular neighbor lists +more frequently. + +E: Domain too large for neighbor bins + +The domain has become extremely large so that neighbor bins cannot be +used. Most likely, one or more atoms have been blown out of the +simulation box to a great distance. + +E: Cannot use neighbor bins - box size << cutoff + +Too many neighbor bins will be created. This typically happens when +the simulation box is very small in some dimension, compared to the +neighbor cutoff. Use the "nsq" style instead of "bin" style. + +E: Too many neighbor bins + +This is likely due to an immense simulation box that has blown up +to a large size. + +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 group ID in neigh_modify command + +A group ID used in the neigh_modify command does not exist. + +E: Neigh_modify include group != atom_modify first group + +Self-explanatory. + +E: Neigh_modify exclude molecule requires atom attribute molecule + +Self-explanatory. + +*/ diff --git a/src/output.h b/src/output.h index 735cd28f30..be30236158 100644 --- a/src/output.h +++ b/src/output.h @@ -68,3 +68,74 @@ class Output : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Variable name for thermo every does not exist + +Self-explanatory. + +E: Variable for thermo every is invalid style + +Only equal-style variables can be used. + +E: Variable name for dump every does not exist + +Self-explanatory. + +E: Variable for dump every is invalid style + +Only equal-style variables can be used. + +E: Dump every variable returned a bad timestep + +The variable must return a timestep greater than the current timestep. + +E: Thermo every variable returned a bad timestep + +The variable must return a timestep greater than the current timestep. + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Reuse of dump ID + +A dump ID cannot be used twice. + +E: Could not find dump group ID + +A group ID used in the dump command does not exist. + +E: Invalid dump frequency + +Dump frequency must be 1 or greater. + +E: Invalid dump style + +The choice of dump style is unknown. + +E: Cound not find dump_modify ID + +Self-explanatory. + +E: Could not find undump ID + +A dump ID used in the undump command does not exist. + +E: Thermo_style command before simulation box is defined + +The thermo_style command cannot be used before a read_data, +read_restart, or create_box command. + +W: New thermo_style command, previous thermo_modify settings will be lost + +If a thermo_style command is used after a thermo_modify command, the +settings changed by the thermo_modify command will be reset to their +default values. This is because the thermo_modify commmand acts on +the currently defined thermo style, and a thermo_style command creates +a new style. + +*/ diff --git a/src/pair.h b/src/pair.h index ed64c43e47..756c894dec 100644 --- a/src/pair.h +++ b/src/pair.h @@ -120,7 +120,7 @@ class Pair : protected Pointers { // specific child-class methods for certain Pair styles - virtual void *extract(char *, int &) {return NULL;} + virtual void *extract(const char *, int &) {return NULL;} virtual void swap_eam(double *, double **) {} virtual void reset_dt() {} virtual void min_xf_pointers(int, double **, double **) {} @@ -170,3 +170,84 @@ class Pair : protected Pointers { } #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: Too many total bits for bitmapped lookup table + +Table size specified via pair_modify command is too large. Note that +a value of N generates a 2^N size table. + +E: Cannot have both pair_modify shift and tail set to yes + +These 2 options are contradictory. + +E: Cannot use pair tail corrections with 2d simulations + +The correction factors are only currently defined for 3d systems. + +W: Using pair tail corrections with nonperiodic system + +This is probably a bogus thing to do, since tail corrections are +computed by integrating the density of a periodic system out to +infinity. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Pair style does not support pair_write + +The pair style does not have a single() function, so it can +not be invoked by pair write. + +E: Invalid atom types in pair_write command + +Atom types must range from 1 to Ntypes inclusive. + +E: Invalid style in pair_write command + +Self-explanatory. Check the input script. + +E: Invalid cutoffs in pair_write command + +Inner cutoff must be larger than 0.0 and less than outer cutoff. + +E: Cannot open pair_write file + +The specified output file for pair energies and forces cannot be +opened. Check that the path and name are correct. + +E: Bitmapped lookup tables require int/float be same size + +Cannot use pair tables on this machine, because of word sizes. Use +the pair_modify command with table 0 instead. + +W: Table inner cutoff >= outer cutoff + +You specified an inner cutoff for a Coulombic table that is longer +than the global cutoff. Probably not what you wanted. + +E: Too many exponent bits for lookup table + +Table size specified via pair_modify command does not work with your +machine's floating point representation. + +E: Too many mantissa bits for lookup table + +Table size specified via pair_modify command does not work with your +machine's floating point representation. + +E: Too few bits for lookup table + +Table size specified via pair_modify command does not work with your +machine's floating point representation. + +*/ diff --git a/src/pair_born.cpp b/src/pair_born.cpp index 271b7b1f7a..68905a95d2 100644 --- a/src/pair_born.cpp +++ b/src/pair_born.cpp @@ -399,7 +399,7 @@ double PairBorn::single(int i, int j, int itype, int jtype, /* ---------------------------------------------------------------------- */ -void *PairBorn::extract(char *str, int &dim) +void *PairBorn::extract(const char *str, int &dim) { dim = 2; if (strcmp(str,"a") == 0) return (void *) a; diff --git a/src/pair_born.h b/src/pair_born.h index 716392eb83..566fdc7c44 100644 --- a/src/pair_born.h +++ b/src/pair_born.h @@ -38,7 +38,7 @@ class PairBorn : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); double single(int, int, int, int, double, double, double, double &); - void *extract(char *, int &); + void *extract(const char *, int &); protected: double cut_global; @@ -53,3 +53,22 @@ class PairBorn : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +*/ diff --git a/src/pair_born_coul_wolf.h b/src/pair_born_coul_wolf.h index cfb7995f52..8f00c8e6d8 100644 --- a/src/pair_born_coul_wolf.h +++ b/src/pair_born_coul_wolf.h @@ -53,3 +53,26 @@ class PairBornCoulWolf : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style born/coul/Wolf requires atom attribute q + +UNDOCUMENTED + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +*/ diff --git a/src/pair_buck.cpp b/src/pair_buck.cpp index 1a3464e27e..abd3d2dada 100644 --- a/src/pair_buck.cpp +++ b/src/pair_buck.cpp @@ -369,7 +369,7 @@ double PairBuck::single(int i, int j, int itype, int jtype, /* ---------------------------------------------------------------------- */ -void *PairBuck::extract(char *str, int &dim) +void *PairBuck::extract(const char *str, int &dim) { dim = 2; if (strcmp(str,"a") == 0) return (void *) a; diff --git a/src/pair_buck.h b/src/pair_buck.h index 4e722eb41a..fe9034329c 100644 --- a/src/pair_buck.h +++ b/src/pair_buck.h @@ -37,7 +37,7 @@ class PairBuck : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); double single(int, int, int, int, double, double, double, double &); - void *extract(char *, int &); + void *extract(const char *, int &); protected: double cut_global; @@ -52,3 +52,22 @@ class PairBuck : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +*/ diff --git a/src/pair_buck_coul_cut.h b/src/pair_buck_coul_cut.h index dcf7a5c4e9..d4db4f8cae 100644 --- a/src/pair_buck_coul_cut.h +++ b/src/pair_buck_coul_cut.h @@ -53,3 +53,26 @@ class PairBuckCoulCut : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style buck/coul/cut requires atom attribute q + +The atom style defined does not have this attribute. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +*/ diff --git a/src/pair_coul_cut.cpp b/src/pair_coul_cut.cpp index fbe2bfdfc2..2fb10dabd6 100644 --- a/src/pair_coul_cut.cpp +++ b/src/pair_coul_cut.cpp @@ -300,7 +300,7 @@ double PairCoulCut::single(int i, int j, int itype, int jtype, /* ---------------------------------------------------------------------- */ -void *PairCoulCut::extract(char *str, int &dim) +void *PairCoulCut::extract(const char *str, int &dim) { dim = 2; if (strcmp(str,"scale") == 0) return (void *) scale; diff --git a/src/pair_coul_cut.h b/src/pair_coul_cut.h index 1b5680976e..6e3e1fdc85 100644 --- a/src/pair_coul_cut.h +++ b/src/pair_coul_cut.h @@ -38,7 +38,7 @@ class PairCoulCut : public Pair { virtual void write_restart_settings(FILE *); virtual void read_restart_settings(FILE *); virtual double single(int, int, int, int, double, double, double, double &); - void *extract(char *, int &); + void *extract(const char *, int &); protected: double cut_global; @@ -51,3 +51,21 @@ class PairCoulCut : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style coul/cut requires atom attribute q + +The atom style defined does not have these attributes. + +*/ diff --git a/src/pair_coul_debye.h b/src/pair_coul_debye.h index b3db256557..33f2785b24 100644 --- a/src/pair_coul_debye.h +++ b/src/pair_coul_debye.h @@ -41,3 +41,13 @@ class PairCoulDebye : public PairCoulCut { #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. + +*/ diff --git a/src/pair_coul_wolf.h b/src/pair_coul_wolf.h index 01dd8b8ba7..620db024fb 100644 --- a/src/pair_coul_wolf.h +++ b/src/pair_coul_wolf.h @@ -49,3 +49,21 @@ class PairCoulWolf : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair coul/wolf requires atom attribute q + +UNDOCUMENTED + +*/ diff --git a/src/pair_dpd.h b/src/pair_dpd.h index 0784eefb6c..b74c0aaf8f 100644 --- a/src/pair_dpd.h +++ b/src/pair_dpd.h @@ -54,3 +54,30 @@ class PairDPD : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair dpd requires ghost atoms store velocity + +Use the communicate vel yes command to enable this. + +W: Pair dpd needs newton pair on for momentum conservation + +UNDOCUMENTED + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +*/ diff --git a/src/pair_dpd_tstat.h b/src/pair_dpd_tstat.h index 06f3ac0b8f..d4383c56bc 100644 --- a/src/pair_dpd_tstat.h +++ b/src/pair_dpd_tstat.h @@ -42,3 +42,17 @@ class PairDPDTstat : public PairDPD { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/pair_gauss.cpp b/src/pair_gauss.cpp index 4649cdb0e2..820d1e8b7e 100644 --- a/src/pair_gauss.cpp +++ b/src/pair_gauss.cpp @@ -327,7 +327,7 @@ double PairGauss::single(int i, int j, int itype, int jtype, double rsq, /* ---------------------------------------------------------------------- */ -void *PairGauss::extract(char *str, int &dim) +void *PairGauss::extract(const char *str, int &dim) { dim = 2; if (strcmp(str,"a") == 0) return (void *) a; diff --git a/src/pair_gauss.h b/src/pair_gauss.h index 795079273a..115a8948be 100644 --- a/src/pair_gauss.h +++ b/src/pair_gauss.h @@ -37,7 +37,7 @@ class PairGauss : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); double single(int, int, int, int, double, double, double, double &); - void *extract(char *, int &); + void *extract(const char *, int &); protected: double cut_global; @@ -52,3 +52,22 @@ class PairGauss : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +*/ diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index 5a1c3dcda7..154ac297a2 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -676,7 +676,7 @@ double PairHybrid::memory_usage() for cut_coul, insure all non-NULL results are equal since required by Kspace ------------------------------------------------------------------------- */ -void *PairHybrid::extract(char *str, int &dim) +void *PairHybrid::extract(const char *str, int &dim) { void *cutptr = NULL; void *ptr; diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h index 0f090a0310..6b4bf80517 100644 --- a/src/pair_hybrid.h +++ b/src/pair_hybrid.h @@ -47,7 +47,7 @@ class PairHybrid : public Pair { void compute_inner(); void compute_middle(); void compute_outer(int, int); - void *extract(char *, int &); + void *extract(const char *, int &); void reset_dt(); int check_ijtype(int, int, char *); @@ -64,3 +64,60 @@ class PairHybrid : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Pair style hybrid cannot use same pair style twice + +The sub-style arguments of pair_style hybrid cannot be duplicated. +Check the input script. + +E: Pair style hybrid cannot have hybrid as an argument + +Self-explanatory. + +E: Pair style hybrid cannot have none as an argument + +Self-explanatory. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair coeff for hybrid has invalid style + +Style in pair coeff must have been listed in pair_style command. + +E: Pair hybrid sub-style is not used + +No pair_coeff command used a sub-style specified in the pair_style +command. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Invoked pair single on pair style none + +A command (e.g. a dump) attempted to invoke the single() function on a +pair style none, which is illegal. You are probably attempting to +compute per-atom quantities with an undefined pair style. + +E: Pair hybrid sub-style does not support single call + +You are attempting to invoke a single() call on a pair style +that doesn't support it. + +E: Coulomb cutoffs of pair hybrid sub-styles do not match + +If using a Kspace solver, all Coulomb cutoffs of long pair styles must +be the same. + +*/ diff --git a/src/pair_hybrid_overlay.h b/src/pair_hybrid_overlay.h index dea84bae4c..a3da3254b8 100644 --- a/src/pair_hybrid_overlay.h +++ b/src/pair_hybrid_overlay.h @@ -38,3 +38,15 @@ class PairHybridOverlay : public PairHybrid { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair coeff for hybrid has invalid style + +Style in pair coeff must have been listed in pair_style command. + +*/ diff --git a/src/pair_lj96_cut.h b/src/pair_lj96_cut.h index 1e9b94ae03..4d2f619477 100644 --- a/src/pair_lj96_cut.h +++ b/src/pair_lj96_cut.h @@ -59,3 +59,22 @@ class PairLJ96Cut : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair cutoff < Respa interior cutoff + +One or more pairwise cutoffs are too short to use with the specified +rRESPA cutoffs. + +*/ diff --git a/src/pair_lj_cubic.h b/src/pair_lj_cubic.h index 9acf98a2ce..0b90f25ff5 100644 --- a/src/pair_lj_cubic.h +++ b/src/pair_lj_cubic.h @@ -64,3 +64,17 @@ namespace PairLJCubicConstants { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/pair_lj_cut.cpp b/src/pair_lj_cut.cpp index f5ea2887d3..69add0d110 100644 --- a/src/pair_lj_cut.cpp +++ b/src/pair_lj_cut.cpp @@ -696,7 +696,7 @@ double PairLJCut::single(int i, int j, int itype, int jtype, double rsq, /* ---------------------------------------------------------------------- */ -void *PairLJCut::extract(char *str, int &dim) +void *PairLJCut::extract(const char *str, int &dim) { dim = 2; if (strcmp(str,"epsilon") == 0) return (void *) epsilon; diff --git a/src/pair_lj_cut.h b/src/pair_lj_cut.h index 75c1c367be..8eb4a4867e 100644 --- a/src/pair_lj_cut.h +++ b/src/pair_lj_cut.h @@ -39,7 +39,7 @@ class PairLJCut : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); double single(int, int, int, int, double, double, double, double &); - void *extract(char *, int &); + void *extract(const char *, int &); void compute_inner(); void compute_middle(); @@ -59,3 +59,22 @@ class PairLJCut : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair cutoff < Respa interior cutoff + +One or more pairwise cutoffs are too short to use with the specified +rRESPA cutoffs. + +*/ diff --git a/src/pair_lj_cut_coul_cut.h b/src/pair_lj_cut_coul_cut.h index 0302f2d21b..3746df9f91 100644 --- a/src/pair_lj_cut_coul_cut.h +++ b/src/pair_lj_cut_coul_cut.h @@ -53,3 +53,21 @@ class PairLJCutCoulCut : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style lj/cut/coul/cut requires atom attribute q + +The atom style defined does not have this attribute. + +*/ diff --git a/src/pair_lj_cut_coul_debye.h b/src/pair_lj_cut_coul_debye.h index 4d10e89c12..073c1b5b02 100644 --- a/src/pair_lj_cut_coul_debye.h +++ b/src/pair_lj_cut_coul_debye.h @@ -42,3 +42,13 @@ class PairLJCutCoulDebye : public PairLJCutCoulCut { #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. + +*/ diff --git a/src/pair_lj_expand.h b/src/pair_lj_expand.h index 568827c3c1..a0babd99dc 100644 --- a/src/pair_lj_expand.h +++ b/src/pair_lj_expand.h @@ -52,3 +52,17 @@ class PairLJExpand : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/pair_lj_gromacs.h b/src/pair_lj_gromacs.h index c6a7b5976f..3e61d76450 100644 --- a/src/pair_lj_gromacs.h +++ b/src/pair_lj_gromacs.h @@ -52,3 +52,17 @@ class PairLJGromacs : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/pair_lj_gromacs_coul_gromacs.h b/src/pair_lj_gromacs_coul_gromacs.h index 5f41a456aa..bb6d28ba04 100644 --- a/src/pair_lj_gromacs_coul_gromacs.h +++ b/src/pair_lj_gromacs_coul_gromacs.h @@ -54,3 +54,21 @@ class PairLJGromacsCoulGromacs : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style lj/gromacs/coul/gromacs requires atom attribute q + +An atom_style with this attribute is needed. + +*/ diff --git a/src/pair_lj_smooth.h b/src/pair_lj_smooth.h index ecc67dd527..b81a1b79ff 100644 --- a/src/pair_lj_smooth.h +++ b/src/pair_lj_smooth.h @@ -53,3 +53,17 @@ class PairLJSmooth : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/pair_morse.h b/src/pair_morse.h index a6c628d3f0..2110237b7d 100644 --- a/src/pair_morse.h +++ b/src/pair_morse.h @@ -53,3 +53,22 @@ class PairMorse : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +*/ diff --git a/src/pair_soft.cpp b/src/pair_soft.cpp index 63f0b72b05..fb2889ddfc 100644 --- a/src/pair_soft.cpp +++ b/src/pair_soft.cpp @@ -299,7 +299,7 @@ double PairSoft::single(int i, int j, int itype, int jtype, double rsq, /* ---------------------------------------------------------------------- */ -void *PairSoft::extract(char *str, int &dim) +void *PairSoft::extract(const char *str, int &dim) { dim = 2; if (strcmp(str,"a") == 0) return (void *) prefactor; diff --git a/src/pair_soft.h b/src/pair_soft.h index 5cb8950659..c5927cefda 100644 --- a/src/pair_soft.h +++ b/src/pair_soft.h @@ -40,7 +40,7 @@ class PairSoft : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); double single(int, int, int, int, double, double, double, double &); - void *extract(char *, int &); + void *extract(const char *, int &); protected: double cut_global; @@ -54,3 +54,17 @@ class PairSoft : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/pair_table.cpp b/src/pair_table.cpp index c27c667abc..b2c34d98bc 100644 --- a/src/pair_table.cpp +++ b/src/pair_table.cpp @@ -947,7 +947,7 @@ double PairTable::single(int i, int j, int itype, int jtype, double rsq, no way to know which tables are active since pair::init() not yet called ------------------------------------------------------------------------- */ -void *PairTable::extract(char *str, int &dim) +void *PairTable::extract(const char *str, int &dim) { if (strcmp(str,"cut_coul") != 0) return NULL; if (ntables == 0) error->all(FLERR,"All pair coeffs are not set"); @@ -955,7 +955,8 @@ void *PairTable::extract(char *str, int &dim) double cut_coul = tables[0].cut; for (int m = 1; m < ntables; m++) if (tables[m].cut != cut_coul) - error->all(FLERR,"Pair table cutoffs must all be equal to use with KSpace"); + error->all(FLERR, + "Pair table cutoffs must all be equal to use with KSpace"); dim = 0; return &tables[0].cut; } diff --git a/src/pair_table.h b/src/pair_table.h index 3ef6466261..11ffa4d758 100644 --- a/src/pair_table.h +++ b/src/pair_table.h @@ -38,7 +38,7 @@ class PairTable : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); double single(int, int, int, int, double, double, double, double &); - void *extract(char *, int &); + void *extract(const char *, int &); protected: int tabstyle,tablength; @@ -73,3 +73,74 @@ class PairTable : public Pair { #endif #endif + +/* 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 + +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: Unknown table style in pair_style command + +Style of table is invalid for use with pair_style table command. + +E: Illegal number of pair 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 + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Cannot open file %s + +The specified file cannot be opened. Check that the path and name are +correct. + +E: Did not find keyword in table file + +Keyword used in pair_coeff command was not found in table file. + +E: Bitmapped table is incorrect length in table file + +Number of table entries is not a correct power of 2. + +E: Invalid keyword in pair table parameters + +Keyword used in list of table parameters is not recognized. + +E: Pair table parameters did not set N + +List of pair table parameters must include N setting. + +E: Pair table cutoffs must all be equal to use with KSpace + +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 +long-range solver starts at that cutoff. + +*/ diff --git a/src/pair_yukawa.h b/src/pair_yukawa.h index a7dfab9474..2c07456c8f 100644 --- a/src/pair_yukawa.h +++ b/src/pair_yukawa.h @@ -51,3 +51,17 @@ class PairYukawa : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/procmap.cpp b/src/procmap.cpp index 6c5e31f106..8fa1bd8f1b 100644 --- a/src/procmap.cpp +++ b/src/procmap.cpp @@ -243,6 +243,9 @@ void ProcMap::numa_grid(int nprocs, int *user_procgrid, int *procgrid, best_factors(numapossible,numafactors,numagrid, nodegrid[0],nodegrid[1],nodegrid[2]); + memory->destroy(numafactors); + memory->destroy(nodefactors); + // assign a unique id to each node node_id = 0; @@ -392,6 +395,7 @@ void ProcMap::cart_map(int reorder, int *procgrid, int ncores, int *coregrid, /* ---------------------------------------------------------------------- map processors to 3d grid in XYZ order + called by onelevel ------------------------------------------------------------------------- */ void ProcMap::xyz_map(char *xyz, int *procgrid, @@ -441,6 +445,7 @@ void ProcMap::xyz_map(char *xyz, int *procgrid, /* ---------------------------------------------------------------------- map processors to 3d grid in XYZ order respect sub-grid of cores within each node + called by twolevel ------------------------------------------------------------------------- */ void ProcMap::xyz_map(char *xyz, int *procgrid, int ncores, int *coregrid, @@ -460,15 +465,15 @@ void ProcMap::xyz_map(char *xyz, int *procgrid, int ncores, int *coregrid, inode = i/coregrid[0]; jnode = j/coregrid[1]; knode = k/coregrid[2]; - icore = i - inode*icore; - jcore = j - jnode*jcore; - kcore = k - knode*kcore; + icore = i % coregrid[0]; + jcore = j % coregrid[1]; + kcore = k % coregrid[2]; - if (xyz[0] == 'x' && xyz[1] == 'y' && xyz[2] == 'z') + if (xyz[0] == 'x' && xyz[1] == 'y' && xyz[2] == 'z') { grid2proc[i][j][k] = ncores * (knode*nodegrid[1]*nodegrid[0] + jnode*nodegrid[0] + inode) + (kcore*coregrid[1]*coregrid[0] + jcore*coregrid[0] + icore); - else if (xyz[0] == 'x' && xyz[1] == 'z' && xyz[2] == 'y') + } else if (xyz[0] == 'x' && xyz[1] == 'z' && xyz[2] == 'y') grid2proc[i][j][k] = ncores * (jnode*nodegrid[2]*nodegrid[0] + knode*nodegrid[0] + inode) + (jcore*coregrid[2]*coregrid[0] + kcore*coregrid[0] + icore); @@ -560,14 +565,14 @@ void ProcMap::numa_map(int reorder, int *numagrid, myloc[1] = myloc[1] * numagrid[1] + y_offset; myloc[2] = myloc[2] * numagrid[2] + z_offset; - // allgather of locations to fill grid2proc + // allgather of myloc into gridi to fill grid2proc int nprocs; MPI_Comm_size(world,&nprocs); int **gridi; memory->create(gridi,nprocs,3,"comm:gridi"); - MPI_Allgather(&myloc,3,MPI_INT,gridi[0],3,MPI_INT,world); + MPI_Allgather(myloc,3,MPI_INT,gridi[0],3,MPI_INT,world); for (int i = 0; i < nprocs; i++) grid2proc[gridi[i][0]][gridi[i][1]][gridi[i][2]] = i; memory->destroy(gridi); @@ -859,6 +864,7 @@ int ProcMap::best_factors(int npossible, int **factors, int *best, area[1]/factors[m][0]/factors[m][2] + area[2]/factors[m][1]/factors[m][2]; if (surf < bestsurf) { + bestsurf = surf; best[0] = factors[m][0]; best[1] = factors[m][1]; best[2] = factors[m][2]; diff --git a/src/procmap.h b/src/procmap.h index 8884f70770..f4f98f43d0 100644 --- a/src/procmap.h +++ b/src/procmap.h @@ -54,3 +54,47 @@ class ProcMap : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Could not create 3d grid of processors + +UNDOCUMENTED + +E: Processors twogrid requires proc count be a multiple of core count + +UNDOCUMENTED + +E: Could not create twolevel 3d grid of processors + +UNDOCUMENTED + +E: Could not create numa 3d grid of processors + +UNDOCUMENTED + +E: Could not create numa grid of processors + +UNDOCUMENTED + +E: Cannot open custom file + +UNDOCUMENTED + +E: Unexpected end of custom file + +UNDOCUMENTED + +E: Processors custom grid file is inconsistent + +UNDOCUMENTED + +E: Processors custom grid file is invalid + +UNDOCUMENTED + +E: Cannot open processors custom file + +UNDOCUMENTED + +*/ diff --git a/src/random_mars.h b/src/random_mars.h index 19bf3df83c..6c183bcc5f 100644 --- a/src/random_mars.h +++ b/src/random_mars.h @@ -36,3 +36,12 @@ class RanMars : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Invalid seed for Marsaglia random # generator + +The initial seed for this random number generator must be a positive +integer less than or equal to 900 million. + +*/ diff --git a/src/random_park.h b/src/random_park.h index 3119ae995a..7b17184983 100644 --- a/src/random_park.h +++ b/src/random_park.h @@ -36,3 +36,12 @@ class RanPark : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Invalid seed for Park random # generator + +The initial seed for this random number generator must be a positive +integer. + +*/ diff --git a/src/read_data.cpp b/src/read_data.cpp index 09261f1a91..d80f0b8c21 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -325,7 +325,7 @@ void ReadData::header(int flag) // customize for new sections - char *section_keywords[NSECTIONS] = + const char *section_keywords[NSECTIONS] = {"Atoms","Velocities","Ellipsoids","Lines","Triangles", "Bonds","Angles","Dihedrals","Impropers", "Masses","Pair Coeffs","Bond Coeffs","Angle Coeffs", @@ -604,7 +604,7 @@ void ReadData::velocities() to find atoms, must build atom map if not a molecular system ------------------------------------------------------------------------- */ -void ReadData::bonus(bigint nbonus, AtomVec *ptr, char *type) +void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type) { int i,m,nchunk; @@ -1426,7 +1426,7 @@ void ReadData::skip_lines(int n) if dupflag, duplicate 1st word, so pair_coeff "2" becomes "2 2" ------------------------------------------------------------------------- */ -void ReadData::parse_coeffs(char *line, char *addstr, int dupflag) +void ReadData::parse_coeffs(char *line, const char *addstr, int dupflag) { char *ptr; if (ptr = strchr(line,'#')) *ptr = '\0'; @@ -1439,9 +1439,9 @@ void ReadData::parse_coeffs(char *line, char *addstr, int dupflag) arg = (char **) memory->srealloc(arg,maxarg*sizeof(char *),"read_data:arg"); } - if (addstr && narg == 1 && !islower(word[0])) arg[narg++] = addstr; + if (addstr && narg == 1 && !islower(word[0])) arg[narg++] = (char *) addstr; arg[narg++] = word; - if (addstr && narg == 2 && islower(word[0])) arg[narg++] = addstr; + if (addstr && narg == 2 && islower(word[0])) arg[narg++] = (char *) addstr; if (dupflag && narg == 1) arg[narg++] = word; word = strtok(NULL," \t\n\r\f"); } diff --git a/src/read_data.h b/src/read_data.h index 67398469c5..9ef79f7060 100644 --- a/src/read_data.h +++ b/src/read_data.h @@ -51,11 +51,11 @@ class ReadData : protected Pointers { void header(int); void parse_keyword(int, int); void skip_lines(int); - void parse_coeffs(char *, char *, int); + void parse_coeffs(char *, const char *, int); void atoms(); void velocities(); - void bonus(bigint, class AtomVec *, char *); + void bonus(bigint, class AtomVec *, const char *); void bonds(); void angles(); @@ -74,3 +74,317 @@ class ReadData : 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: Cannot read_data after simulation box is defined + +The read_data command cannot be used after a read_data, +read_restart, or create_box command. + +E: Cannot 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: Must read Atoms before Velocities + +The Atoms section of a data file must come before a Velocities +section. + +E: Invalid data file section: Ellipsoids + +UNDOCUMENTED + +E: Must read Atoms before Ellipsoids + +UNDOCUMENTED + +E: Invalid data file section: Lines + +UNDOCUMENTED + +E: Must read Atoms before Lines + +UNDOCUMENTED + +E: Invalid data file section: Triangles + +UNDOCUMENTED + +E: Must read Atoms before Triangles + +UNDOCUMENTED + +E: Invalid data file section: Bonds + +Atom style does not allow bonds. + +E: Must read Atoms before Bonds + +The Atoms section of a data file must come before a Bonds section. + +E: Invalid data file section: Angles + +Atom style does not allow angles. + +E: Must read Atoms before Angles + +The Atoms section of a data file must come before an Angles section. + +E: Invalid data file section: Dihedrals + +Atom style does not allow dihedrals. + +E: Must read Atoms before Dihedrals + +The Atoms section of a data file must come before a Dihedrals section. + +E: Invalid data file section: Impropers + +Atom style does not allow impropers. + +E: Must read Atoms before Impropers + +The Atoms section of a data file must come before an Impropers +section. + +E: Must define pair_style before Pair Coeffs + +Must use a pair_style command before reading a data file that defines +Pair Coeffs. + +E: Invalid data file section: Bond Coeffs + +Atom style does not allow bonds. + +E: Must define bond_style before Bond Coeffs + +Must use a bond_style command before reading a data file that +defines Bond Coeffs. + +E: Invalid data file section: Angle Coeffs + +Atom style does not allow angles. + +E: Must define angle_style before Angle Coeffs + +Must use an angle_style command before reading a data file that +defines Angle Coeffs. + +E: Invalid data file section: Dihedral Coeffs + +Atom style does not allow dihedrals. + +E: Must define dihedral_style before Dihedral Coeffs + +Must use a dihedral_style command before reading a data file that +defines Dihedral Coeffs. + +E: Invalid data file section: Improper Coeffs + +Atom style does not allow impropers. + +E: Must define improper_style before Improper Coeffs + +Must use an improper_style command before reading a data file that +defines Improper Coeffs. + +E: Invalid data file section: BondBond Coeffs + +Atom style does not allow angles. + +E: Must define angle_style before BondBond Coeffs + +Must use an angle_style command before reading a data file that +defines Angle Coeffs. + +E: Invalid data file section: BondAngle Coeffs + +Atom style does not allow angles. + +E: Must define angle_style before BondAngle Coeffs + +Must use an angle_style command before reading a data file that +defines Angle Coeffs. + +E: Invalid data file section: MiddleBondTorsion Coeffs + +Atom style does not allow dihedrals. + +E: Must define dihedral_style before MiddleBondTorsion Coeffs + +Must use a dihedral_style command before reading a data file that +defines MiddleBondTorsion Coeffs. + +E: Invalid data file section: EndBondTorsion Coeffs + +Atom style does not allow dihedrals. + +E: Must define dihedral_style before EndBondTorsion Coeffs + +Must use a dihedral_style command before reading a data file that +defines EndBondTorsion Coeffs. + +E: Invalid data file section: AngleTorsion Coeffs + +Atom style does not allow dihedrals. + +E: Must define dihedral_style before AngleTorsion Coeffs + +Must use a dihedral_style command before reading a data file that +defines AngleTorsion Coeffs. + +E: Invalid data file section: AngleAngleTorsion Coeffs + +Atom style does not allow dihedrals. + +E: Must define dihedral_style before AngleAngleTorsion Coeffs + +Must use a dihedral_style command before reading a data file that +defines AngleAngleTorsion Coeffs. + +E: Invalid data file section: BondBond13 Coeffs + +Atom style does not allow dihedrals. + +E: Must define dihedral_style before BondBond13 Coeffs + +Must use a dihedral_style command before reading a data file that +defines BondBond13 Coeffs. + +E: Invalid data file section: AngleAngle Coeffs + +Atom style does not allow impropers. + +E: Must define improper_style before AngleAngle Coeffs + +Must use an improper_style command before reading a data file that +defines AngleAngle Coeffs. + +E: Unknown identifier in data file: %s + +A section of the data file cannot be read by LAMMPS. + +E: No atoms in data file + +The header of the data file indicated that atoms would be included, +but they were not present. + +E: Unexpected end of data file + +LAMMPS hit the end of the data file while attempting to read a +section. Something is wrong with the format of the data file. + +E: No ellipsoids allowed with this atom style + +UNDOCUMENTED + +E: No lines allowed with this atom style + +UNDOCUMENTED + +E: No triangles allowed with this atom style + +UNDOCUMENTED + +E: System in data file is too big + +See the setting for bigint in the src/lmptype.h file. + +E: No bonds allowed with this atom style + +Self-explanatory. Check data file. + +E: No angles allowed with this atom style + +Self-explanatory. Check data file. + +E: No dihedrals allowed with this atom style + +Self-explanatory. Check data file. + +E: No impropers allowed with this atom style + +Self-explanatory. Check data file. + +E: Bonds defined but no bond types + +The data file header lists bonds but no bond types. + +E: Angles defined but no angle types + +The data file header lists angles but no angle types. + +E: Dihedrals defined but no dihedral types + +The data file header lists dihedrals but no dihedral types. + +E: Impropers defined but no improper types + +The data file header lists improper but no improper types. + +E: Did not assign all atoms correctly + +Atoms read in from a data file were not assigned correctly to +processors. This is likely due to some atom coordinates being +outside a non-periodic simulation box. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Bonds assigned incorrectly + +Bonds read in from the data file were not assigned correctly to atoms. +This means there is something invalid about the topology definitions. + +E: Angles assigned incorrectly + +Angles read in from the data file were not assigned correctly to +atoms. This means there is something invalid about the topology +definitions. + +E: Dihedrals assigned incorrectly + +Dihedrals read in from the data file were not assigned correctly to +atoms. This means there is something invalid about the topology +definitions. + +E: Impropers assigned incorrectly + +Impropers read in from the data file were not assigned correctly to +atoms. This means there is something invalid about the topology +definitions. + +E: Molecular data file has too many atoms + +These kids of data files are currently limited to a number +of atoms that fits in a 32-bit integer. + +E: Needed topology not in data file + +The header of the data file indicated that bonds or angles or +dihedrals or impropers would be included, but they were not present. + +E: Needed bonus data not in data file + +UNDOCUMENTED + +E: Cannot open gzipped file + +LAMMPS is attempting to open a gzipped version of the specified file +but was unsuccessful. Check that the path and name are correct. + +E: Cannot open file %s + +The specified file cannot be opened. Check that the path and name are +correct. + +*/ diff --git a/src/read_restart.h b/src/read_restart.h index 162fb085fe..14c1131bda 100644 --- a/src/read_restart.h +++ b/src/read_restart.h @@ -50,3 +50,99 @@ class ReadRestart : 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: Cannot read_restart after simulation box is defined + +The read_restart command cannot be used after a read_data, +read_restart, or create_box command. + +E: Cannot open restart file %s + +Self-explanatory. + +E: Did not assign all atoms correctly + +Atoms read in from a data file were not assigned correctly to +processors. This is likely due to some atom coordinates being +outside a non-periodic simulation box. + +E: Cannot open dir to search for restart file + +Using a "*" in the name of the restart file will open the current +directory to search for matching file names. + +E: Found no restart file matching pattern + +When using a "*" in the restart file name, no matching file was found. + +W: Restart file version does not match LAMMPS version + +This may cause problems when reading the restart file. + +E: Smallint setting in lmptype.h is not compatible + +Smallint stored in restart file is not consistent with LAMMPS version +you are running. + +E: Tagint setting in lmptype.h is not compatible + +Smallint stored in restart file is not consistent with LAMMPS version +you are running. + +E: Bigint setting in lmptype.h is not compatible + +Bigint stored in restart file is not consistent with LAMMPS version +you are running. + +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. + +W: Restart file used different # of processors + +The restart file was written out by a LAMMPS simulation running on a +different number of processors. Due to round-off, the trajectories of +your restarted simulation may diverge a little more quickly than if +you ran on the same # of processors. + +W: Restart file used different 3d processor grid + +The restart file was written out by a LAMMPS simulation running on a +different 3d grid of processors. Due to round-off, the trajectories +of your restarted simulation may diverge a little more quickly than if +you ran on the same # of processors. + +W: Restart file used different newton pair setting, using input script value + +The input script value will override the setting in the restart file. + +W: Restart file used different newton bond setting, using restart file value + +The restart file value will override the setting in the input script. + +W: Restart file used different boundary settings, using restart file values + +Your input script cannot change these restart file settings. + +E: Invalid flag in header section of restart file + +Unrecognized entry in restart file. + +E: Invalid flag in type arrays section of restart file + +Unrecognized entry in restart file. + +E: Invalid flag in force field section of restart file + +Unrecognized entry in restart file. + +*/ diff --git a/src/region.h b/src/region.h index c0b55daa1c..7a61f9b7b1 100644 --- a/src/region.h +++ b/src/region.h @@ -70,3 +70,38 @@ class Region : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Variable name for region does not exist + +Self-explanatory. + +E: Variable for region is invalid style + +Only equal-style variables can be used. + +E: Variable for region is not equal style + +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: Region union or intersect cannot be dynamic + +The sub-regions can be dynamic, but not the combined region. + +E: Use of region with undefined lattice + +If scale = lattice (the default) for the region command, then a +lattice must first be defined via the lattice command. + +E: Region cannot have 0 length rotation vector + +Self-explanatory. + +*/ diff --git a/src/region_block.h b/src/region_block.h index 82a3e93c93..111051a3e3 100644 --- a/src/region_block.h +++ b/src/region_block.h @@ -42,3 +42,18 @@ class RegBlock : public Region { #endif #endif + +/* ERROR/WARNING messages: + +E: Cannot use region INF or EDGE when box does not exist + +Regions that extend to the box boundaries can only be used after the +create_box command has been used. + +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. + +*/ diff --git a/src/region_cone.h b/src/region_cone.h index 96121ec034..782ebf2b3c 100644 --- a/src/region_cone.h +++ b/src/region_cone.h @@ -50,3 +50,18 @@ class RegCone : public Region { #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: Cannot use region INF or EDGE when box does not exist + +Regions that extend to the box boundaries can only be used after the +create_box command has been used. + +*/ diff --git a/src/region_cylinder.h b/src/region_cylinder.h index 60de581654..63de0f1aed 100644 --- a/src/region_cylinder.h +++ b/src/region_cylinder.h @@ -45,3 +45,18 @@ class RegCylinder : public Region { #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: Cannot use region INF or EDGE when box does not exist + +Regions that extend to the box boundaries can only be used after the +create_box command has been used. + +*/ diff --git a/src/region_intersect.h b/src/region_intersect.h index af16601bf6..c5ad1a0b0d 100644 --- a/src/region_intersect.h +++ b/src/region_intersect.h @@ -42,3 +42,17 @@ class RegIntersect : public Region { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Region intersect region ID does not exist + +Self-explanatory. + +*/ diff --git a/src/region_plane.h b/src/region_plane.h index 9dadd93071..8443a4c55e 100644 --- a/src/region_plane.h +++ b/src/region_plane.h @@ -41,3 +41,13 @@ class RegPlane : public Region { #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. + +*/ diff --git a/src/region_prism.h b/src/region_prism.h index fc3caf54b7..01f813c5fc 100644 --- a/src/region_prism.h +++ b/src/region_prism.h @@ -60,3 +60,18 @@ class RegPrism : public Region { #endif #endif + +/* ERROR/WARNING messages: + +E: Cannot use region INF or EDGE when box does not exist + +Regions that extend to the box boundaries can only be used after the +create_box command has been used. + +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. + +*/ diff --git a/src/region_sphere.h b/src/region_sphere.h index 46c990b7d1..53bbafd44a 100644 --- a/src/region_sphere.h +++ b/src/region_sphere.h @@ -41,3 +41,13 @@ class RegSphere : public Region { #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. + +*/ diff --git a/src/region_union.h b/src/region_union.h index 8e09d638a3..aace98bfc4 100644 --- a/src/region_union.h +++ b/src/region_union.h @@ -42,3 +42,18 @@ class RegUnion : public Region { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Region union region ID does not exist + +One or more of the region IDs specified by the region union command +does not exist. + +*/ diff --git a/src/replicate.h b/src/replicate.h index db20f06e34..5c8f8eb967 100644 --- a/src/replicate.h +++ b/src/replicate.h @@ -34,3 +34,51 @@ class Replicate : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: Replicate command before simulation box is defined + +The replicate 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: Cannot replicate 2d simulation in z dimension + +The replicate command cannot replicate a 2d simulation in the z +dimension. + +W: Replicating in a non-periodic dimension + +The parameters for a replicate command will cause a non-periodic +dimension to be replicated; this may cause unwanted behavior. + +E: Cannot replicate with fixes that store atom quantities + +Either fixes are defined that create and store atom-based vectors or a +restart file was read which included atom-based vectors for fixes. +The replicate command cannot duplicate that information for new atoms. +You should use the replicate command before fixes are applied to the +system. + +E: Replicated molecular system atom IDs are too big + +See the setting for the allowed atom ID size in the src/lmptype.h +file. + +E: Replicated system is too big + +See the setting for bigint in the src/lmptype.h file. + +E: Replicate did not assign all atoms correctly + +Atoms replicated by the replicate command were not assigned correctly +to processors. This is likely due to some atom coordinates being +outside a non-periodic simulation box. + +*/ diff --git a/src/respa.h b/src/respa.h index 409184c739..126a56cfc0 100644 --- a/src/respa.h +++ b/src/respa.h @@ -68,3 +68,62 @@ class Respa : public Integrate { #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: Respa levels must be >= 1 + +Self-explanatory. + +E: Cannot set both respa pair and inner/middle/outer + +In the rRESPA integrator, you must compute pairwise potentials either +all together (pair), or in pieces (inner/middle/outer). You can't do +both. + +E: Must set both respa inner and outer + +Cannot use just the inner or outer option with respa without using the +other. + +E: Cannot set respa middle without inner/outer + +In the rRESPA integrator, you must define both a inner and outer +setting in order to use a middle setting. + +E: Invalid order of forces within respa levels + +For respa, ordering of force computations within respa levels must +obey certain rules. E.g. bonds cannot be compute less frequently than +angles, pairwise forces cannot be computed less frequently than +kspace, etc. + +W: One or more respa levels compute no forces + +This is computationally inefficient. + +E: Respa inner cutoffs are invalid + +The first cutoff must be <= the second cutoff. + +E: Respa middle cutoffs are invalid + +The first cutoff must be <= the second cutoff. + +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. + +E: Pair style does not support rRESPA inner/middle/outer + +You are attempting to use rRESPA options with a pair style that +does not support them. + +*/ diff --git a/src/run.h b/src/run.h index e42f3b1277..48224f3ecc 100644 --- a/src/run.h +++ b/src/run.h @@ -34,3 +34,43 @@ class Run : 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: Run command before simulation box is defined + +The run command cannot be used before a read_data, read_restart, or +create_box command. + +E: Invalid run command N value + +The number of timesteps must fit in a 32-bit integer. If you want to +run for more steps than this, perform multiple shorter runs. + +E: Invalid run command upto value + +Self-explanatory. + +E: Invalid run command start/stop value + +Self-explanatory. + +E: Run command start value is after start of run + +Self-explanatory. + +E: Run command stop value is before end of run + +Self-explanatory. + +E: Too many timesteps + +UNDOCUMENTED + +*/ diff --git a/src/set.h b/src/set.h index 00e0c77de1..73b9e58834 100644 --- a/src/set.h +++ b/src/set.h @@ -46,3 +46,111 @@ class Set : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: Set command before simulation box is defined + +The set command cannot be used before a read_data, read_restart, +or create_box command. + +E: Set command with no atoms existing + +No atoms are yet defined so the set command cannot be used. + +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 value in set command + +The value specified for the setting is invalid, likely because it is +too small or too large. + +E: Invalid random number seed in set command + +Random number seed must be > 0. + +E: Cannot set this attribute for this atom style + +The attribute being set does not exist for the defined atom style. + +E: Invalid mass in set command + +UNDOCUMENTED + +E: Invalid shape in set command + +UNDOCUMENTED + +E: Invalid length in set command + +UNDOCUMENTED + +E: Invalid dipole length in set command + +UNDOCUMENTED + +E: Invalid diameter in set command + +UNDOCUMENTED + +E: Cannot set non-zero image flag for non-periodic dimension + +Self-explanatory. + +E: Cannot set meso_rho for this atom style + +UNDOCUMENTED + +E: Cannot use set atom with no atom IDs defined + +Atom IDs are not defined, so they cannot be used to identify an atom. + +E: Cannot use set mol with no molecule IDs defined + +UNDOCUMENTED + +E: Could not find set group ID + +Group ID specified in set command does not exist. + +E: Set region ID does not exist + +Region ID specified in set command does not exist. + +E: Cannot set quaternion for atom that has none + +UNDOCUMENTED + +E: Cannot set theta for atom that is not a line + +UNDOCUMENTED + +E: Bond atom missing in set command + +The set command cannot find one or more atoms in a particular bond on +a particular processor. The pairwise cutoff is too short or the atoms +are too far apart to make a valid bond. + +E: Angle atom missing in set command + +The set command cannot find one or more atoms in a particular angle on +a particular processor. The pairwise cutoff is too short or the atoms +are too far apart to make a valid angle. + +E: Dihedral atom missing in set command + +The set command cannot find one or more atoms in a particular dihedral +on a particular processor. The pairwise cutoff is too short or the +atoms are too far apart to make a valid dihedral. + +E: Improper atom missing in set command + +The set command cannot find one or more atoms in a particular improper +on a particular processor. The pairwise cutoff is too short or the +atoms are too far apart to make a valid improper. + +*/ diff --git a/src/special.h b/src/special.h index 1164264738..b269f01fe6 100644 --- a/src/special.h +++ b/src/special.h @@ -37,3 +37,19 @@ class Special : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: 1-3 bond count is inconsistent + +An inconsistency was detected when computing the number of 1-3 +neighbors for each atom. This likely means something is wrong with +the bond topologies you have defined. + +E: 1-4 bond count is inconsistent + +An inconsistency was detected when computing the number of 1-4 +neighbors for each atom. This likely means something is wrong with +the bond topologies you have defined. + +*/ diff --git a/src/thermo.cpp b/src/thermo.cpp index c88a02540f..3b8658674e 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -136,7 +136,7 @@ Thermo::Thermo(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) // format strings - char *bigint_format = BIGINT_FORMAT; + char *bigint_format = (char *) BIGINT_FORMAT; char *fformat_multi = (char *) "---------------- Step %%8%s ----- " "CPU = %%11.4f (sec) ----------------"; diff --git a/src/thermo.h b/src/thermo.h index d68fff887f..dd935daa6f 100644 --- a/src/thermo.h +++ b/src/thermo.h @@ -185,3 +185,191 @@ class Thermo : protected Pointers { } #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: Could not find thermo compute ID + +Compute ID specified in thermo_style command does not exist. + +E: Could not find thermo fix ID + +Fix ID specified in thermo_style command does not exist. + +E: Thermo and fix not computed at compatible times + +Fixes generate values on specific timesteps. The thermo output +does not match these timesteps. + +E: Could not find thermo custom variable name + +Self-explanatory. + +E: Too many total atoms + +See the setting for bigint in the src/lmptype.h file. + +E: Lost atoms: original %ld current %ld + +UNDOCUMENTED + +E: Thermo style does not use temp + +Cannot use thermo_modify to set this parameter since the thermo_style +is not computing this quantity. + +E: Could not find thermo_modify temperature ID + +The compute ID needed by thermo style custom to compute temperature does +not exist. + +E: Thermo_modify temperature ID does not compute temperature + +The specified compute ID does not compute temperature. + +W: Temperature for thermo pressure is not for group all + +User-assigned temperature to thermo via the thermo_modify command does +not compute temperature for all atoms. Since thermo computes a global +pressure, the kinetic energy contribution from the temperature is +assumed to also be for all atoms. Thus the pressure printed by thermo +could be inaccurate. + +E: Pressure ID for thermo does not exist + +The compute ID needed to compute pressure for thermodynamics does not +exist. + +E: Thermo style does not use press + +Cannot use thermo_modify to set this parameter since the thermo_style +is not computing this quantity. + +E: Could not find thermo_modify pressure ID + +The compute ID needed by thermo style custom to compute pressure does +not exist. + +E: Thermo_modify pressure ID does not compute pressure + +The specified compute ID does not compute pressure. + +E: Thermo_modify int format does not contain d character + +Self-explanatory. + +E: Thermo keyword requires lattice be defined + +The xlat, ylat, zlat keywords refer to lattice properties. + +E: Could not find thermo custom compute ID + +The compute ID needed by thermo style custom to compute a requested +quantity does not exist. + +E: Thermo compute does not compute scalar + +Self-explanatory. + +E: Thermo compute does not compute vector + +Self-explanatory. + +E: Thermo compute vector is accessed out-of-range + +Self-explanatory. + +E: Thermo compute does not compute array + +Self-explanatory. + +E: Thermo compute array is accessed out-of-range + +Self-explanatory. + +E: Could not find thermo custom fix ID + +The fix ID needed by thermo style custom to compute a requested +quantity does not exist. + +E: Thermo fix does not compute scalar + +Self-explanatory. + +E: Thermo fix does not compute vector + +Self-explanatory. + +E: Thermo fix vector is accessed out-of-range + +Self-explanatory. + +E: Thermo fix does not compute array + +Self-explanatory. + +E: Thermo fix array is accessed out-of-range + +Self-explanatory. + +E: Thermo custom variable is not equal-style variable + +Only equal-style variables can be output with thermodynamics, not +atom-style variables. + +E: Thermo custom variable cannot be indexed + +Self-explanatory. + +E: Invalid keyword in thermo_style custom command + +One or more specified keywords are not recognized. + +E: This variable thermo keyword cannot be used between runs + +Keywords that refer to time (such as cpu, elapsed) do not +make sense in between runs. + +E: Thermo keyword in variable requires thermo to use/init temp + +You are using a thermo keyword in a variable that requires temperature +to be calculated, but your thermo output does not use it. Add it to +your thermo output. + +E: Compute used in variable thermo keyword between runs is not current + +Some thermo keywords rely on a compute to calculate their value(s). +Computes cannot be invoked by a variable in between runs. Thus they +must have been evaluated on the last timestep of the previous run in +order for their value(s) to be accessed. See the doc page for the +variable command for more info. + +E: Thermo keyword in variable requires thermo to use/init press + +You are using a thermo keyword in a variable that requires pressure to +be calculated, but your thermo output does not use it. Add it to your +thermo output. + +E: Thermo keyword in variable requires thermo to use/init pe + +You are using a thermo keyword in a variable that requires +potential energy to be calculated, but your thermo output +does not use it. Add it to your thermo output. + +E: Energy was not tallied on needed timestep + +You are using a thermo keyword that requires potentials to +have tallied energy, but they didn't on this timestep. See the +variable doc page for ideas on how to make this work. + +E: Thermo keyword in variable requires lattice be defined + +The xlat, ylat, zlat keywords refer to lattice properties. + +*/ diff --git a/src/universe.h b/src/universe.h index 1c24ab727c..fafca73834 100644 --- a/src/universe.h +++ b/src/universe.h @@ -49,3 +49,36 @@ class Universe : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Invalid -reorder N value + +UNDOCUMENTED + +E: Nprocs not a multiple of N for -reorder + +UNDOCUMENTED + +E: Cannot open -reorder file + +UNDOCUMENTED + +E: Unexpected end of -reorder file + +UNDOCUMENTED + +E: Invalid entry in reorder file + +UNDOCUMENTED + +E: Unexpected end of reorder file + +UNDOCUMENTED + +E: Invalid command-line argument + +One or more command-line arguments is invalid. Check the syntax of +the command you are using to launch LAMMPS. + +*/ diff --git a/src/update.h b/src/update.h index 692f21548c..12f947269e 100644 --- a/src/update.h +++ b/src/update.h @@ -61,3 +61,55 @@ class Update : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: USER-CUDA mode requires CUDA variant of run style + +UNDOCUMENTED + +E: USER-CUDA mode requires CUDA variant of min style + +UNDOCUMENTED + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Illegal integrate style + +UNDOCUMENTED + +E: Cannot reset timestep with dump file already written to + +Changing the timestep will confuse when a dump file is written. Use +the undump command, then restart the dump file. + +E: Cannot reset timestep with restart file already written + +Changing the timestep will confuse when a restart file is written. +Use the "restart 0" command to turn off restarts, then start them +again. + +E: Cannot reset timestep with a time-dependent fix defined + +You cannot reset the timestep when a fix that keeps track of elapsed +time is in place. + +E: Cannot reset timestep with a dynamic region defined + +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 size is invalid. + +E: Too big a timestep + +UNDOCUMENTED + +*/ diff --git a/src/variable.h b/src/variable.h index aa8ef616fe..dac3939668 100644 --- a/src/variable.h +++ b/src/variable.h @@ -89,3 +89,256 @@ class Variable : protected Pointers { } #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: World variable count doesn't match # of partitions + +A world-style variable must specify a number of values equal to the +number of processor partitions. + +E: Universe/uloop variable count < # of partitions + +A universe or uloop style variable must specify a number of values >= to the +number of processor partitions. + +E: All universe/uloop variables must have same # of values + +Self-explanatory. + +E: Cannot redefine variable as a different style + +An equal-style variable can be re-defined but only if it was +originally an equal-style variable. + +E: Variable name must be alphanumeric or underscore characters + +Self-explanatory. + +E: Invalid variable in next command + +Self-explanatory. + +E: All variables in next command must be same style + +Self-explanatory. + +E: Invalid variable style with next command + +Variable styles {equal} and {world} cannot be used in a next +command. + +E: Invalid syntax in variable formula + +Self-explanatory. + +E: Variable evaluation before simulation box is defined + +Cannot evaluate a compute or fix or atom-based value in a variable +before the simulation has been setup. + +E: Invalid compute ID in variable formula + +The compute is not recognized. + +E: Compute used in variable between runs is not current + +Computes cannot be invoked by a variable in between runs. Thus they +must have been evaluated on the last timestep of the previous run in +order for their value(s) to be accessed. See the doc page for the +variable command for more info. + +E: Variable formula compute vector is accessed out-of-range + +Self-explanatory. + +E: Variable formula compute array is accessed out-of-range + +Self-explanatory. + +E: Per-atom compute in equal-style variable formula + +Equal-style variables cannot use per-atom quantities. + +E: Mismatched compute in variable formula + +A compute is referenced incorrectly or a compute that produces per-atom +values is used in an equal-style variable formula. + +E: Invalid fix ID in variable formula + +The fix is not recognized. + +E: Fix in variable not computed at compatible time + +Fixes generate their values on specific timesteps. The variable is +requesting the values on a non-allowed timestep. + +E: Variable formula fix vector is accessed out-of-range + +Self-explanatory. + +E: Variable formula fix array is accessed out-of-range + +Self-explanatory. + +E: Per-atom fix in equal-style variable formula + +Equal-style variables cannot use per-atom quantities. + +E: Mismatched fix in variable formula + +A fix is referenced incorrectly or a fix that produces per-atom +values is used in an equal-style variable formula. + +E: Invalid variable name in variable formula + +Variable name is not recognized. + +E: Invalid variable evaluation in variable formula + +A variable used in a formula could not be evaluated. + +E: Atom-style variable in equal-style variable formula + +Atom-style variables generate one value per atom which is not allowed +in an equal-style variable. + +E: Mismatched variable in variable formula + +A variable is referenced incorrectly or an atom-style variable that +produces per-atom values is used in an equal-style variable +formula. + +E: Invalid math/group/special function in variable formula + +Self-explanatory. + +E: Invalid thermo keyword in variable formula + +The keyword is not recognized. + +E: Divide by 0 in variable formula + +Self-explanatory. + +E: Power by 0 in variable formula + +Self-explanatory. + +E: Sqrt of negative value in variable formula + +Self-explanatory. + +E: Log of zero/negative value in variable formula + +Self-explanatory. + +E: Arcsin of invalid value in variable formula + +Argument of arcsin() must be between -1 and 1. + +E: Arccos of invalid value in variable formula + +Argument of arccos() must be between -1 and 1. + +E: Invalid math function in variable formula + +Self-explanatory. + +E: Non digit character between brackets in variable + +Self-explantory. + +E: Mismatched brackets in variable + +Self-explanatory. + +E: Empty brackets in variable + +There is no variable syntax that uses empty brackets. Check +the variable doc page. + +E: Index between variable brackets must be positive + +Self-explanatory. + +E: Cannot use ramp in variable formula between runs + +This is because the ramp() function is time dependent. + +E: Cannot use vdisplace in variable formula between runs + +This is a function of elapsed time. + +E: Cannot use swiggle in variable formula between runs + +This is a function of elapsed time. + +E: Cannot use cwiggle in variable formula between runs + +This is a function of elapsed time. + +E: Group ID in variable formula does not exist + +Self-explanatory. + +E: Invalid group function in variable formula + +Group function is not recognized. + +E: Region ID in variable formula does not exist + +Self-explanatory. + +E: Invalid special function in variable formula + +Self-explanatory. + +E: Gmask function in equal-style variable formula + +Gmask is per-atom operation. + +E: Rmask function in equal-style variable formula + +Rmask is per-atom operation. + +E: Grmask function in equal-style variable formula + +Grmask is per-atom operation. + +E: Indexed per-atom vector in variable formula without atom map + +Accessing a value from an atom vector requires the ability to lookup +an atom index, which is provided by an atom map. An atom map does not +exist (by default) for non-molecular problems. Using the atom_modify +map command will force an atom map to be created. + +E: Invalid atom vector in variable formula + +The atom vector is not recognized. + +E: Atom vector in equal-style variable formula + +Atom vectors generate one value per atom which is not allowed +in an equal-style variable. + +E: Expected floating point parameter in variable definition + +The quantity being read is a non-numeric value. + +E: Expected integer parameter in variable definition + +The quantity being read is a floating point or non-numeric value. + +E: Invalid Boolean syntax in if command + +Self-explanatory. + +*/ diff --git a/src/velocity.cpp b/src/velocity.cpp index ef95a873a7..eb46bc0f6b 100644 --- a/src/velocity.cpp +++ b/src/velocity.cpp @@ -114,7 +114,7 @@ void Velocity::command(int narg, char **arg) initialization of defaults before calling velocity methods externaly ------------------------------------------------------------------------- */ -void Velocity::init_external(char *extgroup) +void Velocity::init_external(const char *extgroup) { igroup = group->find(extgroup); if (igroup == -1) error->all(FLERR,"Could not find velocity group ID"); diff --git a/src/velocity.h b/src/velocity.h index 3401663c2d..c640433946 100644 --- a/src/velocity.h +++ b/src/velocity.h @@ -28,7 +28,7 @@ class Velocity : protected Pointers { public: Velocity(class LAMMPS *); void command(int, char **); - void init_external(char *); + void init_external(const char *); void options(int, char **); void create(double, int); @@ -53,3 +53,88 @@ class Velocity : 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: Velocity command before simulation box is defined + +The velocity command cannot be used before a read_data, read_restart, +or create_box command. + +E: Velocity command with no atoms existing + +A velocity command has been used, but no atoms yet exist. + +E: Could not find velocity group ID + +A group ID used in the velocity command does not exist. + +W: Mismatch between velocity and compute groups + +The temperature computation used by the velocity command will not be +on the same group of atoms that velocities are being set for. + +E: Too big a problem to use velocity create loop all + +The system size must fit in a 32-bit integer to use this option. + +E: Cannot use velocity create loop all unless atoms have IDs + +Atoms in the simulation to do not have IDs, so this style +of velocity creation cannot be performed. + +E: Atom IDs must be consecutive for velocity create loop all + +Self-explanatory. + +E: Use of velocity with undefined lattice + +If scale = lattice (the default) for the velocity set or velocity ramp +command, then a lattice must first be defined via the lattice command. + +E: Variable name for velocity set does not exist + +Self-explanatory. + +E: Variable for velocity set is invalid style + +Only atom-style variables can be used. + +E: Cannot set non-zero z velocity for 2d simulation + +Self-explanatory. + +E: Cannot set variable z velocity for 2d simulation + +Self-explanatory. + +E: Velocity ramp in z for a 2d problem + +Self-explanatory. + +E: Attempting to rescale a 0.0 temperature + +Cannot rescale a temperature that is already 0.0. + +E: Cannot zero momentum of 0 atoms + +The collection of atoms for which momentum is being computed has no +atoms. + +E: Could not find velocity temperature ID + +The compute ID needed by the velocity command to compute temperature +does not exist. + +E: Velocity temperature ID does not compute temperature + +The compute ID given to the velocity command must compute +temperature. + +*/ diff --git a/src/verlet.h b/src/verlet.h index 3004b8650f..9dbcf32723 100644 --- a/src/verlet.h +++ b/src/verlet.h @@ -46,3 +46,12 @@ class Verlet : public Integrate { #endif #endif + +/* ERROR/WARNING messages: + +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. + +*/ diff --git a/src/version.h b/src/version.h index 86983c6d9a..d0d5c61a06 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "13 Dec 2011" +#define LAMMPS_VERSION "16 Dec 2011" diff --git a/src/write_restart.h b/src/write_restart.h index 33bb164bfb..d473141895 100644 --- a/src/write_restart.h +++ b/src/write_restart.h @@ -50,3 +50,27 @@ class WriteRestart : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: Write_restart command before simulation box is defined + +The write_restart 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: Atom count is inconsistent, cannot write restart file + +Sum of atoms across processors does not equal initial total count. +This is probably because you have lost some atoms. + +E: Cannot open restart file %s + +Self-explanatory. + +*/