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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13284 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-03-24 19:25:48 +00:00
parent 69841d9e85
commit 1d7421d412
1 changed files with 27 additions and 21 deletions
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48
src/MC/fix_gcmc.h
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@ -68,8 +68,8 @@ class FixGCMC : public Fix {
int ngas_before; // # of gas atoms on procs < this proc
int mode; // ATOM or MOLECULE
int regionflag; // 0 = anywhere in box, 1 = specific region
int iregion; // GCMC region
char *idregion; // GCMC region id
int iregion; // gcmc region
char *idregion; // gcmc region id
bool pressure_flag; // true if user specified reservoir pressure
bool charge_flag; // true if user specified atomic charge
bool full_flag; // true if doing full system energy calculations
@ -156,11 +156,11 @@ Self-explanatory.
E: Fix gcmc molecule must have coordinates
UNDOCUMENTED
The defined molecule does not specify coordinates.
E: Fix gcmc molecule must have atom types
UNDOCUMENTED
The defined molecule does not specify atom types.
E: Invalid atom type in fix gcmc mol command
@ -168,19 +168,21 @@ Self-explanatory.
E: Fix gcmc molecule template ID must be same as atom_style template ID
UNDOCUMENTED
When using atom_style template, you cannot insert molecules that are
not in that template.
E: Cannot use fix gcmc shake and not molecule
UNDOCUMENTED
Self-explanatory.
E: Molecule template ID for fix gcmc does not exist
UNDOCUMENTED
Self-explanatory.
W: Molecule template for fix gcmc has multiple molecules
UNDOCUMENTED
The fix gcmc command will only create molecules of a single type,
i.e. the first molecule in the template.
E: Region ID for fix gcmc does not exist
@ -188,29 +190,33 @@ Self-explanatory.
W: fix gcmc using full_energy option
UNDOCUMENTED
Fix gcmc has automatically turned on the full_energy option since it
is required for systems like the one specified by the user. User input
included one or more of the following: kspace, triclinic, a hybrid
pair style, an eam pair style, or no "single" function for the pair
style.
E: Invalid atom type in fix gcmc command
The atom type specified in the GCMC command does not exist.
The atom type specified in the gcmc command does not exist.
E: Fix gcmc cannot exchange individual atoms belonging to a molecule
This is an error since you should not delete only one atom of a molecule.
The user has specified atomic (non-molecular) gas exchanges, but an atom
belonging to a molecule could be deleted.
This is an error since you should not delete only one atom of a
molecule. The user has specified atomic (non-molecular) gas
exchanges, but an atom belonging to a molecule could be deleted.
E: All mol IDs should be set for fix gcmc group atoms
The molecule flag is on, yet not all molecule ids in the fix group have
been set to non-zero positive values by the user. This is an error since
all atoms in the fix gcmc group are eligible for deletion, rotation, and
translation and therefore must have valid molecule ids.
The molecule flag is on, yet not all molecule ids in the fix group
have been set to non-zero positive values by the user. This is an
error since all atoms in the fix gcmc group are eligible for deletion,
rotation, and translation and therefore must have valid molecule ids.
E: Fix gcmc molecule command requires that atoms have molecule attributes
Should not choose the GCMC molecule feature if no molecules are being
simulated. The general molecule flag is off, but GCMC's molecule flag
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
@ -239,7 +245,7 @@ E: Illegal fix gcmc gas mass <= 0
The computed mass of the designated gas molecule or atom type was less
than or equal to zero.
E: Cannot do GCMC on atoms in atom_modify first group
E: Cannot do gcmc on atoms in atom_modify first group
This is a restriction due to the way atoms are organized in a list to
enable the atom_modify first command.
@ -250,7 +256,7 @@ See the setting for tagint in the src/lmptype.h file.
E: Fix gcmc ran out of available atom IDs
UNDOCUMENTED
See the setting for tagint in the src/lmptype.h file.
E: Too many total atoms