From 1c0febb6d47d52ba38f8ff652f137593c80d4344 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 21 Jun 2007 18:59:03 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@639 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/Section_errors.html | 611 +++++++++++++++++++++++++++++----------- doc/Section_errors.txt | 609 ++++++++++++++++++++++++++++----------- 2 files changed, 891 insertions(+), 329 deletions(-) diff --git a/doc/Section_errors.html b/doc/Section_errors.html index 3bbc904cd6..62e66e3fbb 100644 --- a/doc/Section_errors.html +++ b/doc/Section_errors.html @@ -174,6 +174,11 @@ 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. @@ -430,6 +435,18 @@ lo value must be less than the hi value for all 3 dimensions.
The Self-explanatory. +
Cannot (yet) use PPPM with triclinic box + +
This feature is not yet supported. + +
Cannot (yet) use fix ave/spatial with triclinic box + +
This feature is not yet supported. + +
Cannot build parse tree for variable that is not atom style + +
Only atom style variables can be evaluated once per atom. +
Cannot change dump_modify every for dump dcd
The frequency of writing dump dcd snapshots cannot be changed. @@ -466,35 +483,21 @@ command.
The create_box command cannot be used after a read_data, read_restart, or create_box command. -
Cannot evaluate variable equal command +
Cannot dump scaled coords with triclinic box -
Syntax or keyword names in mathematical expression are not -recognized. +
Use dump custom with x,y,z instead. + +
Cannot evaluate variable + +
Self-explanatory.
Cannot find delete_bonds group ID
Group ID used in the delete_bonds command does not exist. -
Cannot find set command group ID +
Cannot fix deform on a non-periodic boundary -
Group ID used in the set command does not exist. - -
Cannot fix nph on a non-periodic dimension - -
Pressure can only be controlled on a dimension that is periodic. - -
Cannot fix npt on a non-periodic dimension - -
Pressure can only be controlled on a dimension that is periodic. - -
Cannot fix uniaxial on non-periodic system - -
Volume can only be rescaled uniaxially if system is periodic in all 3 -dimensions. - -
Cannot fix volume/rescale on a non-periodic boundary - -
Volume can only be rescaled on a dimension that is periodic. +
Only a periodiic boundary can be modified.
Cannot have both pair_modify shift and tail set to yes @@ -535,6 +538,14 @@ path and name are correct.
The specified file cannot be opened. Check that the path and name are correct. +
Cannot open fix ave/spatial file %s + +
Self-explanatory. + +
Cannot open fix ave/time file %s + +
Self-explanatory. +
Cannot open fix com file %s
The output file for the fix com command cannot be opened. Check that @@ -634,10 +645,6 @@ read_restart, or create_box command.
The read_restart command cannot be used after a read_data, read_restart, or create_box command. -
Cannot redefine variable as a different style - -
The variable was already used as a different style variable. -
Cannot replicate 2d simulation in z dimension
The replicate command cannot replicate a 2d simulation in the z @@ -680,20 +687,41 @@ Instead they are defined on a per-atom basis in the data file.
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 + +
The atom style does not support this setting. +
Cannot set this attribute for this atom style
The attribute being set does not exist for the defined atom style. +
Cannot skew triclinic box in z for 2d simulation + +
Self-explanatory. +
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. +
Cannot use Ewald with triclinic box + +
This feature is not yet supported. +
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. +
Cannot use atom style ellipsoid for 2d simulation + +
2d ellipsoids are not yet suppported. + +
Cannot use atom vector in variable unless atom map exists + +
Atom maps are on by default, but can be turned off be the atom_modify +command. +
Cannot use delete_atoms unless atoms have IDs
Your atoms do not have IDs, so the delete_atoms command cannot be @@ -707,14 +735,34 @@ used.
Your choice of atom style does not have bonds. -
Cannot use fix gravity vector with atom style granular +
Cannot use fix deform for 0 timestep run -
Self-explanatory. +
Cannot reshape or resize the box in 0 timesteps. + +
Cannot use fix deform trate on a box with zero tilt + +
The trate style alters the current strain. + +
Cannot use fix nph on a non-periodic dimension + +
Only periodic dimensions can be controlled with this fix. + +
Cannot use fix nph with triclinic box + +
This feature is not yet supported.
Cannot use fix nph without per-type mass defined
The defined atom style uses per-atom mass, not per-type mass. +
Cannot use fix npt on a non-periodic dimension + +
Only periodic dimensions can be controlled with this fix. + +
Cannot use fix npt with triclinic box + +
This feature is not yet supported. +
Cannot use fix npt without per-type mass defined
The defined atom style uses per-atom mass, not per-type mass. @@ -727,10 +775,18 @@ used.
This fix is not yet enabled for this atom style. +
Cannot use fix pour with triclinic box + +
This feature is not yet supported. +
Cannot use fix shake with non-molecular system
Your choice of atom style does not have bonds. +
Cannot use kspace solver on system with no charge + +
No atoms in system have a non-zero charge. +
Cannot use nonperiodic boundaries with Ewald
For kspace style ewald, all 3 dimensions must have periodic boundaries @@ -758,6 +814,10 @@ implementation of rRESPA.
Regions that extend to the box boundaries can only be used after the create_box command has been used. +
Cannot use set atom with no atom IDs defined + +
Atom IDs are not defined, so they cannot be used to identify an atom. +
Cannot use velocity create loop all unless atoms have IDs
Atoms in the simulation to do not have IDs, so this style @@ -768,15 +828,27 @@ of velocity creation cannot be performed.
Atoms in the simulation to do not have consecutive IDs, so this style of velocity creation cannot be performed. +
Cannot use wall in periodic dimension + +
Self-explanatory. +
Cannot zero momentum of 0 atoms
The collection of atoms for which momentum is being computed has no atoms. -
Command-line variable already exists +
Compute ID for fix ave/spatial does not exist -
Cannot use the -var command-line option to define the same variable -more than once. +
Self-explanatory. + +
Compute ID for fix ave/time does not exist + +
Self-explanatory. + +
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.
Compute pressure must use group all @@ -787,6 +859,18 @@ more than once.
The compute ID assigned to a pressure computation must compute temperature. +
Compute rotate/dipole requires atom attributes dipole, omega + +
The atom style defined does not have these attributes. + +
Compute temp/asphere requires atom attributes quat, angmom + +
The atom style defined does not have these attributes. + +
Compute temp/dipole requires atom attributes omega, shape + +
The atom style defined does not have these attributes. +
Could not create 3d FFT plan
The FFT setup in pppm failed. @@ -812,6 +896,14 @@ does not exist.
The compute ID for calculating temperature does not exist. +
Could not find compute variable name + +
The variable being used by a compute is not defined. + +
Could not find compute variable name + +
The variable name accessed by compute variable/atom does not exist. +
Could not find compute_modify ID
Self-explanatory. @@ -873,6 +965,14 @@ does not exist.
The compute ID for computing temperature does not exist. +
Could not find set group ID + +
Group ID specified in set command does not exist. + +
Could not find thermo compute ID + +
Compute ID specified in thermo_style command does not exist. +
Could not find thermo custom compute ID
The compute ID needed by thermo style custom to compute a requested @@ -888,6 +988,10 @@ quantity does not exist.
The variable name needed by thermo style custom to compute a requested quantity does not exist. +
Could not find thermo fix ID + +
Fix ID specified in thermo_style command does not exist. +
Could not find thermo_modify drot ID
The compute ID needed by thermo style custom to compute rotational @@ -921,19 +1025,15 @@ not exist.
The compute ID needed by the velocity command to compute temperature does not exist. -
Could not pre-compute in variable equal +
Could not pre-compute in variable -
Variable evaulation invokes a compute ID which requires pre-computation -by another compute ID. The 2nd compute ID does not exist. +
A compute required to evaulate a variable does not have its pre-compute +defined.
Cound not find dump_modify ID
Self-explanatory. -
Create atoms hybrid sub-style does not exist - -
Atom sub-style specified with create_atoms command does not exist. -
Create_atoms command before simulation box is defined
The create_atoms command cannot be used before a read_data, @@ -966,10 +1066,9 @@ the bodies in a ring (or cycle).
The delete_atoms command cannot be used before a read_data, read_restart, or create_box command. -
Delete_atoms cutoff > neighbor cutoff +
Delete_atoms cutoff > ghost cutoff -
Cannot use a cutoff with delete_atoms overlap that is larger than -the force cutoff + neighbor skin. +
Cannot delete atoms further away than a processor knows about.
Delete_bonds command before simulation box is defined @@ -1146,19 +1245,65 @@ smaller simulation or on more processors.
Your LAMMPS simulation has run out of memory. You need to run a smaller simulation or on more processors. +
Final box dimension due to fix deform is < 0.0 + +
Self-explanatory. + +
Fix ave/spatial compute does not calculate per-atom info + +
Only computes that calculate a per-atom quantity (not a scalar or +vector quantity can be used with fix ave/spatial. + +
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. + +
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. +
Fix command before simulation box is defined
The fix command cannot be used before a read_data, read_restart, or create_box command. +
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. + +
Fix deform tilt factors require triclinic box + +
Cannot deform the tilt factors of a simulation box unless it +is a triclinic (non-orthogonal) box. + +
Fix deform volume setting is invalid + +
Cannot use volume style unless other dimensions are being controlled. +
Fix deposit region ID does not exist
Self-explanatory +
Fix freeze requires atom attribute torque + +
The atom style defined does not have this attribute. +
Fix gran/diag is incompatible with Pair style
Must use atom style granular. +
Fix gran/diag requires atom attributes radius, rmass, omega + +
The atom style defined does not have these attributes. + +
Fix heat group has no atoms + +
Self-explanatory. +
Fix langevin period must be > 0.0
The time window for temperature relaxation must be > 0 @@ -1206,6 +1351,10 @@ error occurs, it is likely a bug, so send an email to the
Self-explanatory. +
Fix pour requires atom attributes radius, rmass + +
The atom style defined does not have these attributes. +
Fix rdf requires a pair style be defined
Cannot use the rdf fix unless a pair style with a cutoff has been @@ -1215,6 +1364,11 @@ defined.
Self-explanatory. +
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. +
Fix temp/rescale region ID does not exist
Self-explanatory. @@ -1230,6 +1384,10 @@ details.
Must use a granular pair style to define the parameters needed for this fix. +
Fix wall/gran requires atom attributes radius, omega, torque + +
The atom style defined does not have these attributes. +
Fix_modify press ID does not compute pressure
The compute ID assigned to the fix must compute pressure. @@ -1263,24 +1421,16 @@ this fix.
The group command cannot be used before a read_data, read_restart, or create_box command. -
Group hybrid command requires atom style hybrid - -
Self-explanatory. - -
Group hybrid sub-style does not exist - -
The specified atom style is not defined by atom style hybrid. -
Group region ID does not exist
A region ID used in the group command does not exist.
Illegal ... command -
Self-explanatory. Check the input script syntax and compare to the +
** DELETE_POSSIBLE +Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a -command-line option when running LAMMPS to see what is the offending -line. +command-line option when running LAMMPS to see the offending line.
Illegal Stillinger-Weber parameter @@ -1292,6 +1442,10 @@ invalid.
One or more of the coefficients defined in the potential file is invalid. +
Illegal fix heat attempt + +
The velocity rescaling about to be performed by fix heat is invalid. +
Illegal simulation box
The lower bound of the simulation box is greater than the upper bound. @@ -1382,6 +1536,10 @@ definitions.
Self-explanatory. Check the input script or data file. +
Incorrect args in pair_style command + +
Self-explanatory. +
Incorrect atom format in data file
Number of values per atom line in the data file is not consistent with @@ -1530,10 +1688,9 @@ An invalid type is being requested.
Atom types must range from 1 to Ntypes inclusive. -
Invalid atom vector in variable equal command +
Invalid atom vector in variable -
See the list of allowed atom vectors in the doc page for -the variable command. +
An atom vector specified in a variable definition is not recognized.
Invalid bond style @@ -1565,13 +1722,14 @@ types.
One or more command-line arguments is invalid. Check the syntax of the command you are using to launch LAMMPS. -
Invalid compute ID in variable equal +
Invalid compute ID in variable -
The requested compute ID does not exist. +
A compute specified in a variable definition is not defined. -
Invalid compute ID index in variable equal +
Invalid compute ID index in variable -
The requested compute ID index is not supported by the compute. +
The argument index of a compute specified in a variable definition is +not valid.
Invalid compute style @@ -1581,6 +1739,10 @@ the command you are using to launch LAMMPS.
Inner cutoff must be larger than 0.0 and less than outer cutoff. +
Invalid d1 or d2 value for pair colloid coeff + +
Neither d1 or d2 can be < 0. +
Invalid data file section: Angle Coeffs
Atom style does not allow angles. @@ -1685,9 +1847,17 @@ to be written by each processor.
The choice of fix style is unknown. -
Invalid flag in header of restart file +
Invalid flag in force field section of restart file -
Value read from beginning of restart file is not recognized. +
Unrecognized entry in restart file. + +
Invalid flag in header section of restart file + +
Unrecognized entry in restart file. + +
Invalid flag in type arrays section of restart file + +
Unrecognized entry in restart file.
Invalid group ID in neigh_modify command @@ -1718,7 +1888,11 @@ improper types.
The choice of kspace style is unknown. -
Invalid math/group function in variable equal command +
Invalid mass line in data file + +
Self-explanatory. + +
Invalid math/group function in variable
Self-explanatory. @@ -1735,10 +1909,10 @@ Natoms must be constant for the duration of the simulation.
Natoms is initially 0 which is not valid for the dump xyz style. -
Invalid option in lattice command for non-user style +
Invalid option in lattice command for non-custom style -
A keyword is specified in the lattice command which is -only usable when the lattice style is "user". +
Certain lattice keywords are not supported unless the +lattice style is "custom".
Invalid order of forces within respa levels @@ -1767,14 +1941,25 @@ kspace, etc.
The choice of region style is unknown. +
Invalid seed for Park random # generator + +
The random number generator cannot be given a seed <= 0. + +
Invalid shape line in data file + +
Self-explanatory. + +
Invalid shape line in data file + +
Self-explanatory. +
Invalid style in pair_write command
Self-explanatory. Check the input script. -
Invalid thermo keyword in variable equal command +
Invalid thermo keyword in variable -
The keyword in the equal variable equation was not recognized as a -thermodynamic keyword. +
Self-explanatory.
Invalid type for dipole set @@ -1786,19 +1971,22 @@ types.
Mass command must set a type from 1-N where N is the number of atom types. -
Invalid type in set command +
Invalid type for shape set -
Type used in set command must be from 1-N where N is the number -of atom types (bond types, angle types, etc). +
Atom type is out of bounds. + +
Invalid value in set command + +
The value specified for the setting is invalid, likely because it is +too small or too large.
Invalid variable in next command
Next command in input script must set variables from "a" to "z". -
Invalid variable name in variable equal command +
Invalid variable name in variable -
The variable name in the equal variable equation was not recognized as -a variable name. +
Self-explanatory.
Invalid variable name @@ -1828,6 +2016,10 @@ Coulombic component be selected.
Self-explanatory. +
Kspace style requires atom attribute q + +
The atom style defined does not have these attributes. +
Label wasn't found in input script
Self-explanatory. @@ -1845,13 +2037,17 @@ right-handed coordinate system such that a1 cross a2 = a3.
Lattice primitive vectors are colinear
The specified lattice primitive vectors do not for a unit cell with -non-zero volume. +non-zero volume.
Lattice settings are not compatible with 2d simulation
One or more of the specified lattice vectors has a non-zero z component. +
Lattice spacings are invalid + +
Each x,y,z spacing must be > 0. +
Lattice style incompatible with simulation dimension
2d simulation can use sq, sq2, or hex lattice. 3d simulation can use @@ -1889,13 +2085,18 @@ or create_box command.
The minimize command cannot be used before a read_data, read_restart, or create_box command. -
More than one freeze fix +
More than one fix deform -
You can only define one freeze fix. +
Only one fix deform can be defined at a time. -
More than one shake fix +
More than one fix freeze -
You can only define one SHAKE fix. +
Only one of these fixes can be defined, since the granular pair +potentials access it. + +
More than one fix shake + +
Only one fix shake can be defined.
Must define angle_style before Angle Coeffs @@ -2028,70 +2229,17 @@ The -in command-line option must be used to specify a file.
The axis of the cylinder region used with the fix insert command must be oriented along the z dimension. -
Must use atom style dipole with compute rotate/dipole - -
Self-explanatory. - -
Must use atom style dpd with pair style dpd - -
Self-explanatory. - -
Must use atom style granular with compute rotate/gran - -
Self-explanatory. - -
Must use atom style granular with pair style granular - -
Self-explanatory. -
Must use charged atom style with fix efield
The atom style being used does not allow atoms to have assigned charges. Hence it will not work with this fix which generates a force due to an E-field acting on charge. -
Must use charged atom style with this pair style - -
The atom style being used does not allow atoms to have assigned -charges. Hence it will not work with this choice of pair style. - -
Must use fix freeze with atom style granular - -
Self-explanatory. - -
Must use fix gran/diag with atom style granular - -
Self-explanatory. - -
Must use fix gravity chute with atom style granular - -
Self-explanatory. - -
Must use fix gravity gradient with atom style granular - -
Self-explanatory. - -
Must use fix gravity spherical with atom style granular - -
Self-explanatory. -
Must use fix gravity with fix pour
Insertion of granular particles must be done under the influence of gravity. -
Must use fix nve/gran with atom style granular - -
Self-explanatory. - -
Must use fix pour with atom style granular - -
Self-explanatory. - -
Must use fix wall/gran with atom style granular - -
Self-explanatory. -
Must use molecular atom style with neigh_modify exclude molecule
The atom style must define a molecule ID to use the exclude @@ -2127,6 +2275,14 @@ multiple of the every setting. command to increase the neighbor page size and the max number of neighbors allowed for one atom. +
Neighbor multi not allowed with granular + +
Self-explanatory. + +
Neighbor multi not allowed with rRESPA + +
Self-explanatory. +
Newton bond change after simulation box is defined
The newton command cannot be used to change the newton bond value @@ -2167,9 +2323,9 @@ output to dump file.
The EAM potential file does not contain elements that match the requested elements. -
No rigid bodies defined by fix rigid +
No rigid bodies defined -
Self-explanatory. +
The fix specification did not end up defining any rigid bodies.
Non integer # of swaps in temper command @@ -2230,6 +2386,19 @@ rRESPA cutoffs.
Two atoms are further apart than the pairwise table allows. +
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 + +
The atom style defined does not have these attributes. + +
Pair granular requires atom attributes radius, omega, torque + +
The atom style defined does not have these attributes. +
Pair inner cutoff < Respa interior cutoff
One or more pairwise cutoffs are too short to use with the specified @@ -2262,6 +2431,14 @@ potential.
See the newton command. This is a restriction to use the Tersoff potential. +
Pair style buck/coul/cut requires atom attribute q + +
The atom style defined does not have this attribute. + +
Pair style buck/coul/long requires atom attribute q + +
The atom style defined does not have these attributes. +
Pair style does not support bond_style quartic
The pair style does not have a single() function, so it can @@ -2287,6 +2464,11 @@ not be invoked by the pair_write command.
You are attempting to use rRESPA options with a pair style that does not support them. +
Pair style dpd requires atom style dpd + +
Must use atom_style dpd or atom_style hybrid with dpd as a sub-style +in order to use this pair style. +
Pair style granular with history requires atoms have IDs
Atoms in the simulation do not have IDs, so history effects @@ -2306,15 +2488,39 @@ Check the input script.
If a pair style with a long-range Coulombic component is selected, then a kspace style must also be used. -
Pair style is incompatible with compute rotate/dipole +
Pair style lj/charmm/coul/charmm requires atom attribute q -
The pair style is not of a dipole style. +
The atom style defined does not have these attributes. + +
Pair style lj/charmm/coul/long requires atom attribute q + +
The atom style defined does not have these attributes. + +
Pair style lj/class2/coul/cut requires atom attribute q + +
The atom style defined does not have this attribute. + +
Pair style lj/class2/coul/long requires atom attribute q + +
The atom style defined does not have this attribute. + +
Pair style lj/cut/coul/cut requires atom attribute q + +
The atom style defined does not have this attribute. + +
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/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. +
Pair style lj/cut/coul/long/tip4p requires atom attribute q + +
The atom style defined does not have these attributes. +
Pair style lj/cut/coul/long/tip4p requires newton pair on
This is because the computation of constraint forces within a water @@ -2366,6 +2572,16 @@ needed entry.
Granular potentials that include shear history effects can only be run with a newton setting where pairwise newton is "off". +
Precompute ID for fix ave/spatial does not exist + +
The compute used by fix ave/spatial requires a second pre-computation +compute, which isn't defined. + +
Precompute ID for fix ave/time does not exist + +
The compute used by fix ave/time requires a second pre-computation +compute, which isn't defined. +
Press ID for fix nph does not exist
The compute ID needed to compute pressure for the fix does not @@ -2410,6 +2626,10 @@ words with intervening spaces should be quoted.
Equilibrium spring length is invalid. +
Region intersect region ID does not exist + +
Self-explanatory. +
Region union region ID does not exist
One or more of the region IDs specified by the region union command @@ -2445,10 +2665,6 @@ outside a non-periodic simulation box.
The first cutoff must be <= the second cutoff. -
Respa not allowed with atom style granular - -
Respa cannot be used with the granular atom style. -
Reuse of compute ID
A compute ID cannot be used twice. @@ -2504,6 +2720,10 @@ or create_box command.
No atoms are yet defined so the set command cannot be used. +
Set region ID does not exist + +
Region ID specified in set command does not exist. +
Shake angles have different bond types
All 3-atom angle-constrained SHAKE clusters specified by the fix shake @@ -2548,6 +2768,10 @@ 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 + +
Self-explanatory. +
Substitution for undefined variable
The variable specified with a $ symbol in an input script command has @@ -2733,6 +2957,17 @@ LAMMPS must be re-built.
Fix poems cannot (yet) work with coupled bodies whose joints connect the bodies in a tree structure. +
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. + +
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. +
Unbalanced quotes in input line
No matching end double quote was found following a leading double @@ -2790,6 +3025,14 @@ option is set to lattice.
Must use lattice command with displace_atoms command if units option is set to lattice. +
Use of fix ave/spatial with undefined lattice + +
A lattice must be defined to use fix ave/spatial with units = lattice. + +
Use of fix deform with undefined lattice + +
A lattice must be defined to use fix deform with units = lattice. +
Use of fix deposit with undefined lattice
Must use lattice command with compute fix deposit command if units @@ -2825,9 +3068,17 @@ as requested.
The specified compute ID does not compute a large enough vector quantity for the requested index. -
Variable equal group ID does not exist +
Variable equal keyword used before initial run -
Self-explanatory. +
Cannot evaluate the variable at this stage of input script. + +
Variable equal keyword used before simulation box defined + +
Cannot evaluate the variable at this stage of input script. + +
Variable group ID does not exist + +
A group specified in a variable definition does not exist.
Velocity command before simulation box is defined @@ -2882,6 +3133,12 @@ will be truncated to attempt to prevent the bond from blowing up.
Other fixes may change the position of the center-of-mass, so fix recenter should come last. +
Fix wall/reflect should come after all other integration fixes + +
This is because other integration fixes may alter the coordinates +of an atom, so you want to reflect it back into the box only after +the other fixes have made their adjustments. +
Group for fix_modify temp != fix group
The fix_modify command is specifying a temperature computation that @@ -2903,44 +3160,41 @@ many overlaps detected.
The temperature computation used by the velocity command will not be on the same group of atoms that velocities are being set for. -
More than one compute centro/atom defined +
More than one compute centro/atom -
This may be inefficient, since computing this quantity requires a full -neighbor list to be built. +
It is not efficient to use compute centro/atom more than once. -
More than one compute epair/atom defined +
More than one compute coord/atom -
This may be inefficient, since computing this quantity requires -neighbor list access and communication. +
It is not efficient to use compute coord/atom more than once. -
More than one compute etotal/atom defined +
More than one compute epair/atom -
This may be inefficient, since computing this quantity requires -neighbor list access and communication. +
It is not efficient to use compute epair/atom more than once. -
More than one compute ke/atom defined +
More than one compute etotal/atom -
This may be inefficient, since computing this quantity requires -looping over all atoms. +
It is not efficient to use compute etotal/atom more than once. -
More than one compute stress/atom defined +
More than one compute ke/atom -
This may be inefficient, since computing this quantity requires -neighbor list access and communication. +
It is not efficient to use compute ke/atom more than once. -
More than one msd fix +
More than one compute stress/atom -
This will be computationally inefficient. +
It is not efficient to use compute stress/atom more than once. -
More than one poems fix +
More than one fix msd -
This will be computationally inefficient and compute the fix's -contribution to the virial (pressure) incorrectly. +
It is not efficient to use fix msd more than once. -
More than one rigid fix +
More than one fix poems -
This will be computationally inefficient and compute the fix's -contribution to the virial (pressure) incorrectly. +
It is not efficient to use fix poems more than once. + +
More than one fix rigid + +
It is not efficient to use fix rigid more than once.
No fixes defined, atoms won't move @@ -3060,6 +3314,11 @@ to read the file. Versions of LAMMPS are specified by a date. cluster specified by the fix shake command is numerically suspect. LAMMPS will set it to 0.0 and continue. +
Slab parameter < 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. +
System is not charge neutral, net charge = %g
The total charge on all atoms on the system is not 0.0, which @@ -3092,12 +3351,34 @@ 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. +
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. + +
Using compute temp/deform with no fix deform defined + +
Self-explanatory. + +
Using fix nvt/sllod with inconsistent fix deform remap option + +
Fix nvt/sllod assumes deforming atoms have a velocity profile +provided by "remap v" as a fix deform option. + +
Using fix nvt/sllod with no fix deform defined + +
Self-explanatory. +
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. +
Variable equal keyword used with non-current thermo + +
The evaluation of the variable may be inaccurate as a result. + diff --git a/doc/Section_errors.txt b/doc/Section_errors.txt index 0963ce9b09..cefe8641d4 100644 --- a/doc/Section_errors.txt +++ b/doc/Section_errors.txt @@ -171,6 +171,11 @@ 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 @@ -427,6 +432,18 @@ lo value must be less than the hi value for all 3 dimensions. :dd The Self-explanatory. :dd +{Cannot (yet) use PPPM with triclinic box} :dt + +This feature is not yet supported. :dd + +{Cannot (yet) use fix ave/spatial with triclinic box} :dt + +This feature is not yet supported. :dd + +{Cannot build parse tree for variable that is not atom style} :dt + +Only atom style variables can be evaluated once per atom. :dd + {Cannot change dump_modify every for dump dcd} :dt The frequency of writing dump dcd snapshots cannot be changed. :dd @@ -463,35 +480,21 @@ command. :dd The create_box command cannot be used after a read_data, read_restart, or create_box command. :dd -{Cannot evaluate variable equal command} :dt +{Cannot dump scaled coords with triclinic box} :dt -Syntax or keyword names in mathematical expression are not -recognized. :dd +Use dump custom with x,y,z instead. :dd + +{Cannot evaluate variable} :dt + +Self-explanatory. :dd {Cannot find delete_bonds group ID} :dt Group ID used in the delete_bonds command does not exist. :dd -{Cannot find set command group ID} :dt +{Cannot fix deform on a non-periodic boundary} :dt -Group ID used in the set command does not exist. :dd - -{Cannot fix nph on a non-periodic dimension} :dt - -Pressure can only be controlled on a dimension that is periodic. :dd - -{Cannot fix npt on a non-periodic dimension} :dt - -Pressure can only be controlled on a dimension that is periodic. :dd - -{Cannot fix uniaxial on non-periodic system} :dt - -Volume can only be rescaled uniaxially if system is periodic in all 3 -dimensions. :dd - -{Cannot fix volume/rescale on a non-periodic boundary} :dt - -Volume can only be rescaled on a dimension that is periodic. :dd +Only a periodiic boundary can be modified. :dd {Cannot have both pair_modify shift and tail set to yes} :dt @@ -532,6 +535,14 @@ path and name are correct. :dd The specified file cannot be opened. Check that the path and name are correct. :dd +{Cannot open fix ave/spatial file %s} :dt + +Self-explanatory. :dd + +{Cannot open fix ave/time file %s} :dt + +Self-explanatory. :dd + {Cannot open fix com file %s} :dt The output file for the fix com command cannot be opened. Check that @@ -631,10 +642,6 @@ read_restart, or create_box command. :dd The read_restart command cannot be used after a read_data, read_restart, or create_box command. :dd -{Cannot redefine variable as a different style} :dt - -The variable was already used as a different style variable. :dd - {Cannot replicate 2d simulation in z dimension} :dt The replicate command cannot replicate a 2d simulation in the z @@ -677,20 +684,41 @@ Instead they are defined on a per-atom basis in the data file. :dd 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 + +The atom style does not support this setting. :dd + {Cannot set this attribute for this atom style} :dt The attribute being set does not exist for the defined atom style. :dd +{Cannot skew triclinic box in z for 2d simulation} :dt + +Self-explanatory. :dd + {Cannot use Ewald with 2d simulation} :dt The kspace style ewald cannot be used in 2d simulations. You can use 2d Ewald in a 3d simulation; see the kspace_modify command. :dd +{Cannot use Ewald with triclinic box} :dt + +This feature is not yet supported. :dd + {Cannot use PPPM with 2d simulation} :dt The kspace style pppm cannot be used in 2d simulations. You can use 2d PPPM in a 3d simulation; see the kspace_modify command. :dd +{Cannot use atom style ellipsoid for 2d simulation} :dt + +2d ellipsoids are not yet suppported. :dd + +{Cannot use atom vector in variable unless atom map exists} :dt + +Atom maps are on by default, but can be turned off be the atom_modify +command. :dd + {Cannot use delete_atoms unless atoms have IDs} :dt Your atoms do not have IDs, so the delete_atoms command cannot be @@ -704,14 +732,34 @@ Your choice of atom style does not have bonds. :dd Your choice of atom style does not have bonds. :dd -{Cannot use fix gravity vector with atom style granular} :dt +{Cannot use fix deform for 0 timestep run} :dt -Self-explanatory. :dd +Cannot reshape or resize the box in 0 timesteps. :dd + +{Cannot use fix deform trate on a box with zero tilt} :dt + +The trate style alters the current strain. :dd + +{Cannot use fix nph on a non-periodic dimension} :dt + +Only periodic dimensions can be controlled with this fix. :dd + +{Cannot use fix nph with triclinic box} :dt + +This feature is not yet supported. :dd {Cannot use fix nph without per-type mass defined} :dt The defined atom style uses per-atom mass, not per-type mass. :dd +{Cannot use fix npt on a non-periodic dimension} :dt + +Only periodic dimensions can be controlled with this fix. :dd + +{Cannot use fix npt with triclinic box} :dt + +This feature is not yet supported. :dd + {Cannot use fix npt without per-type mass defined} :dt The defined atom style uses per-atom mass, not per-type mass. :dd @@ -724,10 +772,18 @@ The defined atom style uses per-atom mass, not per-type mass. :dd This fix is not yet enabled for this atom style. :dd +{Cannot use fix pour with triclinic box} :dt + +This feature is not yet supported. :dd + {Cannot use fix shake with non-molecular system} :dt Your choice of atom style does not have bonds. :dd +{Cannot use kspace solver on system with no charge} :dt + +No atoms in system have a non-zero charge. :dd + {Cannot use nonperiodic boundaries with Ewald} :dt For kspace style ewald, all 3 dimensions must have periodic boundaries @@ -755,6 +811,10 @@ implementation of rRESPA. :dd Regions that extend to the box boundaries can only be used after the create_box command has been used. :dd +{Cannot use set atom with no atom IDs defined} :dt + +Atom IDs are not defined, so they cannot be used to identify an atom. :dd + {Cannot use velocity create loop all unless atoms have IDs} :dt Atoms in the simulation to do not have IDs, so this style @@ -765,15 +825,27 @@ of velocity creation cannot be performed. :dd Atoms in the simulation to do not have consecutive IDs, so this style of velocity creation cannot be performed. :dd +{Cannot use wall in periodic dimension} :dt + +Self-explanatory. :dd + {Cannot zero momentum of 0 atoms} :dt The collection of atoms for which momentum is being computed has no atoms. :dd -{Command-line variable already exists} :dt +{Compute ID for fix ave/spatial does not exist} :dt -Cannot use the -var command-line option to define the same variable -more than once. :dd +Self-explanatory. :dd + +{Compute ID for fix ave/time does not exist} :dt + +Self-explanatory. :dd + +{Compute coord/atom cutoff is longer than pairwise cutoff} :dt + +Cannot compute coordination at distances longer than the pair cutoff, +since those atoms are not in the neighbor list. :dd {Compute pressure must use group all} :dt @@ -784,6 +856,18 @@ Self-explanatory. :dd The compute ID assigned to a pressure computation must compute temperature. :dd +{Compute rotate/dipole requires atom attributes dipole, omega} :dt + +The atom style defined does not have these attributes. :dd + +{Compute temp/asphere requires atom attributes quat, angmom} :dt + +The atom style defined does not have these attributes. :dd + +{Compute temp/dipole requires atom attributes omega, shape} :dt + +The atom style defined does not have these attributes. :dd + {Could not create 3d FFT plan} :dt The FFT setup in pppm failed. :dd @@ -809,6 +893,14 @@ Self-explanatory. :dd The compute ID for calculating temperature does not exist. :dd +{Could not find compute variable name} :dt + +The variable being used by a compute is not defined. :dd + +{Could not find compute variable name} :dt + +The variable name accessed by compute variable/atom does not exist. :dd + {Could not find compute_modify ID} :dt Self-explanatory. :dd @@ -870,6 +962,14 @@ The compute ID for computing pressure does not exist. :dd The compute ID for computing temperature does not exist. :dd +{Could not find set group ID} :dt + +Group ID specified in set command does not exist. :dd + +{Could not find thermo compute ID} :dt + +Compute ID specified in thermo_style command does not exist. :dd + {Could not find thermo custom compute ID} :dt The compute ID needed by thermo style custom to compute a requested @@ -885,6 +985,10 @@ quantity does not exist. :dd The variable name needed by thermo style custom to compute a requested quantity does not exist. :dd +{Could not find thermo fix ID} :dt + +Fix ID specified in thermo_style command does not exist. :dd + {Could not find thermo_modify drot ID} :dt The compute ID needed by thermo style custom to compute rotational @@ -918,19 +1022,15 @@ A group ID used in the velocity command does not exist. :dd The compute ID needed by the velocity command to compute temperature does not exist. :dd -{Could not pre-compute in variable equal} :dt +{Could not pre-compute in variable} :dt -Variable evaulation invokes a compute ID which requires pre-computation -by another compute ID. The 2nd compute ID does not exist. :dd +A compute required to evaulate a variable does not have its pre-compute +defined. :dd {Cound not find dump_modify ID} :dt Self-explanatory. :dd -{Create atoms hybrid sub-style does not exist} :dt - -Atom sub-style specified with create_atoms command does not exist. :dd - {Create_atoms command before simulation box is defined} :dt The create_atoms command cannot be used before a read_data, @@ -963,10 +1063,9 @@ Invalid set of 3 lattice vectors for lattice command. :dd The delete_atoms command cannot be used before a read_data, read_restart, or create_box command. :dd -{Delete_atoms cutoff > neighbor cutoff} :dt +{Delete_atoms cutoff > ghost cutoff} :dt -Cannot use a cutoff with delete_atoms overlap that is larger than -the force cutoff + neighbor skin. :dd +Cannot delete atoms further away than a processor knows about. :dd {Delete_bonds command before simulation box is defined} :dt @@ -1143,19 +1242,65 @@ smaller simulation or on more processors. :dd Your LAMMPS simulation has run out of memory. You need to run a smaller simulation or on more processors. :dd +{Final box dimension due to fix deform is < 0.0} :dt + +Self-explanatory. :dd + +{Fix ave/spatial compute does not calculate per-atom info} :dt + +Only computes that calculate a per-atom quantity (not a scalar or +vector quantity can be used with fix ave/spatial. :dd + +{Fix ave/time compute does not calculate a scalar} :dt + +Only computes that calculate a scalar or vector quantity (not a +per-atom quantity) can be used with fix ave/time. :dd + +{Fix ave/time compute does not calculate a vector} :dt + +Only computes that calculate a scalar or vector quantity (not a +per-atom quantity) can be used with fix ave/time. :dd + {Fix command before simulation box is defined} :dt The fix command cannot be used before a read_data, read_restart, or create_box command. :dd +{Fix deform is changing yz by too much with changing xy} :dt + +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. :dd + +{Fix deform tilt factors require triclinic box} :dt + +Cannot deform the tilt factors of a simulation box unless it +is a triclinic (non-orthogonal) box. :dd + +{Fix deform volume setting is invalid} :dt + +Cannot use volume style unless other dimensions are being controlled. :dd + {Fix deposit region ID does not exist} :dt Self-explanatory :dd +{Fix freeze requires atom attribute torque} :dt + +The atom style defined does not have this attribute. :dd + {Fix gran/diag is incompatible with Pair style} :dt Must use atom style granular. :dd +{Fix gran/diag requires atom attributes radius, rmass, omega} :dt + +The atom style defined does not have these attributes. :dd + +{Fix heat group has no atoms} :dt + +Self-explanatory. :dd + {Fix langevin period must be > 0.0} :dt The time window for temperature relaxation must be > 0 :dd @@ -1203,6 +1348,10 @@ error occurs, it is likely a bug, so send an email to the Self-explanatory. :dd +{Fix pour requires atom attributes radius, rmass} :dt + +The atom style defined does not have these attributes. :dd + {Fix rdf requires a pair style be defined} :dt Cannot use the rdf fix unless a pair style with a cutoff has been @@ -1212,6 +1361,11 @@ defined. :dd Self-explanatory. :dd +{Fix shake cannot be used with minimization} :dt + +Cannot use fix shake while doing an energy minimization since +it turns off bonds that should contribute to the energy. :dd + {Fix temp/rescale region ID does not exist} :dt Self-explanatory. :dd @@ -1227,6 +1381,10 @@ details. :dd 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 + +The atom style defined does not have these attributes. :dd + {Fix_modify press ID does not compute pressure} :dt The compute ID assigned to the fix must compute pressure. :dd @@ -1260,24 +1418,16 @@ A group ID used in the group command does not exist. :dd The group command cannot be used before a read_data, read_restart, or create_box command. :dd -{Group hybrid command requires atom style hybrid} :dt - -Self-explanatory. :dd - -{Group hybrid sub-style does not exist} :dt - -The specified atom style is not defined by atom style hybrid. :dd - {Group region ID does not exist} :dt A region ID used in the group command does not exist. :dd {Illegal ... command} :dt +** DELETE_POSSIBLE Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a -command-line option when running LAMMPS to see what is the offending -line. :dd +command-line option when running LAMMPS to see the offending line. :dd {Illegal Stillinger-Weber parameter} :dt @@ -1289,6 +1439,10 @@ invalid. :dd One or more of the coefficients defined in the potential file is invalid. :dd +{Illegal fix heat attempt} :dt + +The velocity rescaling about to be performed by fix heat is invalid. :dd + {Illegal simulation box} :dt The lower bound of the simulation box is greater than the upper bound. :dd @@ -1379,6 +1533,10 @@ Self-explanatory. Check the input script or data file. :dd Self-explanatory. Check the input script or data file. :dd +{Incorrect args in pair_style command} :dt + +Self-explanatory. :dd + {Incorrect atom format in data file} :dt Number of values per atom line in the data file is not consistent with @@ -1527,10 +1685,9 @@ Atom types must range from 1 to Ntypes inclusive. :dd Atom types must range from 1 to Ntypes inclusive. :dd -{Invalid atom vector in variable equal command} :dt +{Invalid atom vector in variable} :dt -See the list of allowed atom vectors in the doc page for -the variable command. :dd +An atom vector specified in a variable definition is not recognized. :dd {Invalid bond style} :dt @@ -1562,13 +1719,14 @@ Cannot set class 2 coeffs in data file for this improper style. :dd One or more command-line arguments is invalid. Check the syntax of the command you are using to launch LAMMPS. :dd -{Invalid compute ID in variable equal} :dt +{Invalid compute ID in variable} :dt -The requested compute ID does not exist. :dd +A compute specified in a variable definition is not defined. :dd -{Invalid compute ID index in variable equal} :dt +{Invalid compute ID index in variable} :dt -The requested compute ID index is not supported by the compute. :dd +The argument index of a compute specified in a variable definition is +not valid. :dd {Invalid compute style} :dt @@ -1578,6 +1736,10 @@ Self-explanatory. :dd Inner cutoff must be larger than 0.0 and less than outer cutoff. :dd +{Invalid d1 or d2 value for pair colloid coeff} :dt + +Neither d1 or d2 can be < 0. :dd + {Invalid data file section: Angle Coeffs} :dt Atom style does not allow angles. :dd @@ -1682,9 +1844,17 @@ Operator keyword used for threshhold specification in not recognized. :dd The choice of fix style is unknown. :dd -{Invalid flag in header of restart file} :dt +{Invalid flag in force field section of restart file} :dt -Value read from beginning of restart file is not recognized. :dd +Unrecognized entry in restart file. :dd + +{Invalid flag in header section of restart file} :dt + +Unrecognized entry in restart file. :dd + +{Invalid flag in type arrays section of restart file} :dt + +Unrecognized entry in restart file. :dd {Invalid group ID in neigh_modify command} :dt @@ -1715,7 +1885,11 @@ One or more specified keywords are not recognized. :dd The choice of kspace style is unknown. :dd -{Invalid math/group function in variable equal command} :dt +{Invalid mass line in data file} :dt + +Self-explanatory. :dd + +{Invalid math/group function in variable} :dt Self-explanatory. :dd @@ -1732,10 +1906,10 @@ Natoms is initially 0 which is not valid for the dump xtc style. :dd Natoms is initially 0 which is not valid for the dump xyz style. :dd -{Invalid option in lattice command for non-user style} :dt +{Invalid option in lattice command for non-custom style} :dt -A keyword is specified in the lattice command which is -only usable when the lattice style is "user". :dd +Certain lattice keywords are not supported unless the +lattice style is "custom". :dd {Invalid order of forces within respa levels} :dt @@ -1764,14 +1938,25 @@ Random number seed must be > 0. :dd The choice of region style is unknown. :dd +{Invalid seed for Park random # generator} :dt + +The random number generator cannot be given a seed <= 0. :dd + +{Invalid shape line in data file} :dt + +Self-explanatory. :dd + +{Invalid shape line in data file} :dt + +Self-explanatory. :dd + {Invalid style in pair_write command} :dt Self-explanatory. Check the input script. :dd -{Invalid thermo keyword in variable equal command} :dt +{Invalid thermo keyword in variable} :dt -The keyword in the equal variable equation was not recognized as a -thermodynamic keyword. :dd +Self-explanatory. :dd {Invalid type for dipole set} :dt @@ -1783,19 +1968,22 @@ types. :dd Mass command must set a type from 1-N where N is the number of atom types. :dd -{Invalid type in set command} :dt +{Invalid type for shape set} :dt -Type used in set command must be from 1-N where N is the number -of atom types (bond types, angle types, etc). :dd +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 +too small or too large. :dd {Invalid variable in next command} :dt Next command in input script must set variables from "a" to "z". :dd -{Invalid variable name in variable equal command} :dt +{Invalid variable name in variable} :dt -The variable name in the equal variable equation was not recognized as -a variable name. :dd +Self-explanatory. :dd {Invalid variable name} :dt @@ -1825,6 +2013,10 @@ Coulombic component be selected. :dd Self-explanatory. :dd +{Kspace style requires atom attribute q} :dt + +The atom style defined does not have these attributes. :dd + {Label wasn't found in input script} :dt Self-explanatory. :dd @@ -1842,13 +2034,17 @@ right-handed coordinate system such that a1 cross a2 = a3. :dd {Lattice primitive vectors are colinear} :dt The specified lattice primitive vectors do not for a unit cell with -non-zero volume. :dd +non-zero volume. :dd {Lattice settings are not compatible with 2d simulation} :dt One or more of the specified lattice vectors has a non-zero z component. :dd +{Lattice spacings are invalid} :dt + +Each x,y,z spacing must be > 0. :dd + {Lattice style incompatible with simulation dimension} :dt 2d simulation can use sq, sq2, or hex lattice. 3d simulation can use @@ -1886,13 +2082,18 @@ or create_box command. :dd The minimize command cannot be used before a read_data, read_restart, or create_box command. :dd -{More than one freeze fix} :dt +{More than one fix deform} :dt -You can only define one freeze fix. :dd +Only one fix deform can be defined at a time. :dd -{More than one shake fix} :dt +{More than one fix freeze} :dt -You can only define one SHAKE fix. :dd +Only one of these fixes can be defined, since the granular pair +potentials access it. :dd + +{More than one fix shake} :dt + +Only one fix shake can be defined. :dd {Must define angle_style before Angle Coeffs} :dt @@ -2025,70 +2226,17 @@ Self-explanatory. :dd The axis of the cylinder region used with the fix insert command must be oriented along the z dimension. :dd -{Must use atom style dipole with compute rotate/dipole} :dt - -Self-explanatory. :dd - -{Must use atom style dpd with pair style dpd} :dt - -Self-explanatory. :dd - -{Must use atom style granular with compute rotate/gran} :dt - -Self-explanatory. :dd - -{Must use atom style granular with pair style granular} :dt - -Self-explanatory. :dd - {Must use charged atom style with fix efield} :dt The atom style being used does not allow atoms to have assigned charges. Hence it will not work with this fix which generates a force due to an E-field acting on charge. :dd -{Must use charged atom style with this pair style} :dt - -The atom style being used does not allow atoms to have assigned -charges. Hence it will not work with this choice of pair style. :dd - -{Must use fix freeze with atom style granular} :dt - -Self-explanatory. :dd - -{Must use fix gran/diag with atom style granular} :dt - -Self-explanatory. :dd - -{Must use fix gravity chute with atom style granular} :dt - -Self-explanatory. :dd - -{Must use fix gravity gradient with atom style granular} :dt - -Self-explanatory. :dd - -{Must use fix gravity spherical with atom style granular} :dt - -Self-explanatory. :dd - {Must use fix gravity with fix pour} :dt Insertion of granular particles must be done under the influence of gravity. :dd -{Must use fix nve/gran with atom style granular} :dt - -Self-explanatory. :dd - -{Must use fix pour with atom style granular} :dt - -Self-explanatory. :dd - -{Must use fix wall/gran with atom style granular} :dt - -Self-explanatory. :dd - {Must use molecular atom style with neigh_modify exclude molecule} :dt The atom style must define a molecule ID to use the exclude @@ -2124,6 +2272,14 @@ 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. :dd +{Neighbor multi not allowed with granular} :dt + +Self-explanatory. :dd + +{Neighbor multi not allowed with rRESPA} :dt + +Self-explanatory. :dd + {Newton bond change after simulation box is defined} :dt The newton command cannot be used to change the newton bond value @@ -2164,9 +2320,9 @@ Self-explanatory. Check data file. :dd The EAM potential file does not contain elements that match the requested elements. :dd -{No rigid bodies defined by fix rigid} :dt +{No rigid bodies defined} :dt -Self-explanatory. :dd +The fix specification did not end up defining any rigid bodies. :dd {Non integer # of swaps in temper command} :dt @@ -2227,6 +2383,19 @@ Two atoms are closer together than the pairwise table allows. :dd Two atoms are further apart than the pairwise table allows. :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} :dt + +The atom style defined does not have these attributes. :dd + +{Pair granular requires atom attributes radius, omega, torque} :dt + +The atom style defined does not have these attributes. :dd + {Pair inner cutoff < Respa interior cutoff} :dt One or more pairwise cutoffs are too short to use with the specified @@ -2259,6 +2428,14 @@ 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 buck/coul/cut requires atom attribute q} :dt + +The atom style defined does not have this attribute. :dd + +{Pair style buck/coul/long requires atom attribute q} :dt + +The atom style defined does not have these attributes. :dd + {Pair style does not support bond_style quartic} :dt The pair style does not have a single() function, so it can @@ -2284,6 +2461,11 @@ not be invoked by the pair_write command. :dd You are attempting to use rRESPA options with a pair style that does not support them. :dd +{Pair style dpd requires atom style dpd} :dt + +Must use atom_style dpd or atom_style hybrid with dpd as a sub-style +in order to use this pair style. :dd + {Pair style granular with history requires atoms have IDs} :dt Atoms in the simulation do not have IDs, so history effects @@ -2303,15 +2485,39 @@ Check the input script. :dd If a pair style with a long-range Coulombic component is selected, then a kspace style must also be used. :dd -{Pair style is incompatible with compute rotate/dipole} :dt +{Pair style lj/charmm/coul/charmm requires atom attribute q} :dt -The pair style is not of a dipole style. :dd +The atom style defined does not have these attributes. :dd + +{Pair style lj/charmm/coul/long requires atom attribute q} :dt + +The atom style defined does not have these attributes. :dd + +{Pair style lj/class2/coul/cut requires atom attribute q} :dt + +The atom style defined does not have this attribute. :dd + +{Pair style lj/class2/coul/long requires atom attribute q} :dt + +The atom style defined does not have this attribute. :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/long requires atom attribute q} :dt + +The atom style defined does not have this attribute. :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 requires them to find O,H atoms with a water molecule. :dd +{Pair style lj/cut/coul/long/tip4p requires atom attribute q} :dt + +The atom style defined does not have these attributes. :dd + {Pair style lj/cut/coul/long/tip4p requires newton pair on} :dt This is because the computation of constraint forces within a water @@ -2363,6 +2569,16 @@ needed entry. :dd Granular potentials that include shear history effects can only be run with a newton setting where pairwise newton is "off". :dd +{Precompute ID for fix ave/spatial does not exist} :dt + +The compute used by fix ave/spatial requires a second pre-computation +compute, which isn't defined. :dd + +{Precompute ID for fix ave/time does not exist} :dt + +The compute used by fix ave/time requires a second pre-computation +compute, which isn't defined. :dd + {Press ID for fix nph does not exist} :dt The compute ID needed to compute pressure for the fix does not @@ -2407,6 +2623,10 @@ words with intervening spaces should be quoted. :dd Equilibrium spring length is invalid. :dd +{Region intersect region ID does not exist} :dt + +Self-explanatory. :dd + {Region union region ID does not exist} :dt One or more of the region IDs specified by the region union command @@ -2442,10 +2662,6 @@ Self-explanatory. :dd The first cutoff must be <= the second cutoff. :dd -{Respa not allowed with atom style granular} :dt - -Respa cannot be used with the granular atom style. :dd - {Reuse of compute ID} :dt A compute ID cannot be used twice. :dd @@ -2501,6 +2717,10 @@ or create_box command. :dd No atoms are yet defined so the set command cannot be used. :dd +{Set region ID does not exist} :dt + +Region ID specified in set command does not exist. :dd + {Shake angles have different bond types} :dt All 3-atom angle-constrained SHAKE clusters specified by the fix shake @@ -2545,6 +2765,10 @@ 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 + +Self-explanatory. :dd + {Substitution for undefined variable} :dt The variable specified with a $ symbol in an input script command has @@ -2730,6 +2954,17 @@ LAMMPS must be re-built. :dd Fix poems cannot (yet) work with coupled bodies whose joints connect the bodies in a tree structure. :dd +{Triclinic box must be periodic in skewed dimensions} :dt + +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. :dd + +{Triclinic box skew is too large} :dt + +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. :dd + {Unbalanced quotes in input line} :dt No matching end double quote was found following a leading double @@ -2787,6 +3022,14 @@ option is set to lattice. :dd Must use lattice command with displace_atoms command if units option is set to lattice. :dd +{Use of fix ave/spatial with undefined lattice} :dt + +A lattice must be defined to use fix ave/spatial with units = lattice. :dd + +{Use of fix deform with undefined lattice} :dt + +A lattice must be defined to use fix deform with units = lattice. :dd + {Use of fix deposit with undefined lattice} :dt Must use lattice command with compute fix deposit command if units @@ -2822,9 +3065,17 @@ as requested. :dd The specified compute ID does not compute a large enough vector quantity for the requested index. :dd -{Variable equal group ID does not exist} :dt +{Variable equal keyword used before initial run} :dt -Self-explanatory. :dd +Cannot evaluate the variable at this stage of input script. :dd + +{Variable equal keyword used before simulation box defined} :dt + +Cannot evaluate the variable at this stage of input script. :dd + +{Variable group ID does not exist} :dt + +A group specified in a variable definition does not exist. :dd {Velocity command before simulation box is defined} :dt @@ -2879,6 +3130,12 @@ will be truncated to attempt to prevent the bond from blowing up. :dd Other fixes may change the position of the center-of-mass, so fix recenter should come last. :dd +{Fix wall/reflect should come after all other integration fixes} :dt + +This is because other integration fixes may alter the coordinates +of an atom, so you want to reflect it back into the box only after +the other fixes have made their adjustments. :dd + {Group for fix_modify temp != fix group} :dt The fix_modify command is specifying a temperature computation that @@ -2900,44 +3157,41 @@ A thermodynamic computation has detected lost atoms. :dd The temperature computation used by the velocity command will not be on the same group of atoms that velocities are being set for. :dd -{More than one compute centro/atom defined} :dt +{More than one compute centro/atom} :dt -This may be inefficient, since computing this quantity requires a full -neighbor list to be built. :dd +It is not efficient to use compute centro/atom more than once. :dd -{More than one compute epair/atom defined} :dt +{More than one compute coord/atom} :dt -This may be inefficient, since computing this quantity requires -neighbor list access and communication. :dd +It is not efficient to use compute coord/atom more than once. :dd -{More than one compute etotal/atom defined} :dt +{More than one compute epair/atom} :dt -This may be inefficient, since computing this quantity requires -neighbor list access and communication. :dd +It is not efficient to use compute epair/atom more than once. :dd -{More than one compute ke/atom defined} :dt +{More than one compute etotal/atom} :dt -This may be inefficient, since computing this quantity requires -looping over all atoms. :dd +It is not efficient to use compute etotal/atom more than once. :dd -{More than one compute stress/atom defined} :dt +{More than one compute ke/atom} :dt -This may be inefficient, since computing this quantity requires -neighbor list access and communication. :dd +It is not efficient to use compute ke/atom more than once. :dd -{More than one msd fix} :dt +{More than one compute stress/atom} :dt -This will be computationally inefficient. :dd +It is not efficient to use compute stress/atom more than once. :dd -{More than one poems fix} :dt +{More than one fix msd} :dt -This will be computationally inefficient and compute the fix's -contribution to the virial (pressure) incorrectly. :dd +It is not efficient to use fix msd more than once. :dd -{More than one rigid fix} :dt +{More than one fix poems} :dt -This will be computationally inefficient and compute the fix's -contribution to the virial (pressure) incorrectly. :dd +It is not efficient to use fix poems more than once. :dd + +{More than one fix rigid} :dt + +It is not efficient to use fix rigid more than once. :dd {No fixes defined, atoms won't move} :dt @@ -3057,6 +3311,11 @@ 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. :dd +{Slab parameter < 2.0 may cause unphysical behavior} :dt + +The kspace_modify slab parameter should be larger to insure periodic +grids padded with empty space do not overlap. :dd + {System is not charge neutral, net charge = %g} :dt The total charge on all atoms on the system is not 0.0, which @@ -3089,10 +3348,32 @@ 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. :dd +{Using compute temp/deform with inconsistent fix deform remap option} :dt + +Fix nvt/sllod assumes deforming atoms have a velocity profile provided +by "remap v" or "remap none" as a fix deform option. :dd + +{Using compute temp/deform with no fix deform defined} :dt + +Self-explanatory. :dd + +{Using fix nvt/sllod with inconsistent fix deform remap option} :dt + +Fix nvt/sllod assumes deforming atoms have a velocity profile +provided by "remap v" as a fix deform option. :dd + +{Using fix nvt/sllod with no fix deform defined} :dt + +Self-explanatory. :dd + {Using pair tail corrections with nonperiodic system} :dt This is probably a bogus thing to do, since tail corrections are computed by integrating the density of a periodic system out to infinity. :dd +{Variable equal keyword used with non-current thermo} :dt + +The evaluation of the variable may be inaccurate as a result. :dd + :dle