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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13277 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2015-03-23 23:29:55 +00:00
parent a71d94841a
commit 94d653c282
6 changed files with 104 additions and 26 deletions
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22
src/MC/fix_atom_swap.h
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@ -105,19 +105,33 @@ E: Region ID for fix atom/swap does not exist
Self-explanatory.
E: Must specify at least 2 types in fix atom/swap command
Self-explanatory.
E: Need ntypes-1 delta_mu values in fix atom/swap command
Self-explanatory.
E: Only 2 types allowed when not using semi-grand in fix atom/swap command
Self-explanatory.
E: Delta_mu not allowed when not using semi-grand in fix atom/swap command
Self-explanatory.
E: Invalid atom type in fix atom/swap command
The atom type specified in the atom/swap command does not exist.
E: Illegal fix atom/swap gas mass <= 0
E: All atoms of a swapped type must have the same charge.
The computed mass of the designated atom type was less
than or equal to zero.
Self-explanatory.
E: Cannot do atom/swap on 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.
*/

11
src/MC/fix_bond_break.h
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@ -100,13 +100,14 @@ E: Cannot use fix bond/break with non-molecular systems
Only systems with bonds that can be changed can be used. Atom_style
template does not qualify.
E: Fix bond/break requires special_bonds = 0,1,1
E: Cannot yet use fix bond/break with this improper style
This is a restriction of the current fix bond/break implementation.
This is a current restriction in LAMMPS.
W: Broken bonds will not alter angles, dihedrals, or impropers
E: Fix bond/break needs ghost atoms from further away
See the doc page for fix bond/break for more info on this
restriction.
This is because the fix needs to walk bonds to a certain distance to
acquire needed info, The comm_modify cutoff command can be used to
extend the communication range.
*/

2
src/MC/fix_bond_create.cpp
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@ -606,7 +606,7 @@ void FixBondCreate::check_ghosts()
int flagall;
MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
if (flagall)
error->all(FLERR,"Fix3 bond/create needs ghost atoms from further away");
error->all(FLERR,"Fix bond/create needs ghost atoms from further away");
lastcheck = update->ntimestep;
}

31
src/MC/fix_bond_create.h
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@ -126,22 +126,27 @@ 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
E: Fix bond/create angle type is invalid
Self-explanatory.
E: Fix bond/create requires special_bonds coul = 0,1,1
E: Fix bond/create dihedral type is invalid
Self-explanatory.
W: Created bonds will not create angles, dihedrals, or impropers
E: Fix bond/create improper type is invalid
See the doc page for fix bond/create for more info on this
restriction.
Self-explanatory.
E: Could not count initial bonds in fix bond/create
E: Cannot yet use fix bond/create with this improper style
Could not find one of the atoms in a bond on this processor.
This is a current restriction in LAMMPS.
E: Fix bond/create needs ghost atoms from further away
This is because the fix needs to walk bonds to a certain distance to
acquire needed info, The comm_modify cutoff command can be used to
extend the communication range.
E: New bond exceeded bonds per atom in fix bond/create
@ -153,4 +158,16 @@ 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.
E: Fix bond/create induced too many angles/dihedrals/impropers per atom
See the read_data command for info on setting the "extra angle per
atom", etc header values to allow for additional angles, etc to be
formed.
E: Special list size exceeded in fix bond/create
See the read_data command for info on setting the "extra special per
atom" header value to allow for additional special values to be
stored.
*/

54
src/MC/fix_gcmc.h
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@ -154,10 +154,42 @@ E: Fix gcmc region extends outside simulation box
Self-explanatory.
E: Fix gcmc molecule must have coordinates
UNDOCUMENTED
E: Fix gcmc molecule must have atom types
UNDOCUMENTED
E: Invalid atom type in fix gcmc mol command
Self-explanatory.
E: Fix gcmc molecule template ID must be same as atom_style template ID
UNDOCUMENTED
E: Cannot use fix gcmc shake and not molecule
UNDOCUMENTED
E: Molecule template ID for fix gcmc does not exist
UNDOCUMENTED
W: Molecule template for fix gcmc has multiple molecules
UNDOCUMENTED
E: Region ID for fix gcmc does not exist
Self-explanatory.
W: fix gcmc using full_energy option
UNDOCUMENTED
E: Invalid atom type in fix gcmc command
The atom type specified in the GCMC command does not exist.
@ -181,11 +213,23 @@ Should not choose the GCMC molecule feature if no molecules are being
simulated. The general molecule flag is off, but GCMC's molecule flag
is on.
E: Fix gcmc shake fix does not exist
Self-explanatory.
E: Fix gcmc and fix shake not using same molecule template ID
Self-explanatory.
E: Cannot use fix gcmc in a 2d simulation
Fix gcmc is set up to run in 3d only. No 2d simulations with fix gcmc
are allowed.
E: Could not find fix gcmc exclusion group ID
Self-explanatory.
E: Could not find fix gcmc rotation group ID
Self-explanatory.
@ -204,14 +248,12 @@ E: Fix gcmc ran out of available molecule IDs
See the setting for tagint in the src/lmptype.h file.
E: Fix gcmc could not find any atoms in the user-supplied template molecule
E: Fix gcmc ran out of available atom IDs
When using the molecule option with fix gcmc, the user must supply a
template molecule in the usual LAMMPS data file with its molecule id
specified in the fix gcmc command as the "type" of the exchanged gas.
UNDOCUMENTED
E: Fix gcmc incorrect number of atoms per molecule
E: Too many total atoms
The number of atoms in each gas molecule was not computed correctly.
UNDOCUMENTED
*/

10
src/MC/fix_tfmc.h
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@ -57,11 +57,11 @@ Self-explanatory. Check the input script syntax and compare 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 tfmc displacement length must be > 0
E: Fix tfmc displacement length must be > 0
Self-explanatory. You can only enter strictly positive displacement lengths.
Self-explanatory.
E: Fix tfmc temperature must be > 0"
E: Fix tfmc temperature must be > 0
Self-explanatory.
@ -69,4 +69,8 @@ E: Illegal fix tfmc random seed
Seeds can only be nonzero positive integers.
E: Fix tfmc is not compatible with fix shake
These two commands cannot currently be used together.
*/