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document freshly added warnings in header and manual

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This commit is contained in:
Axel Kohlmeyer
2019-10-11 16:47:35 +02:00
parent 7bf2b99785
commit da56c7fc66
3 changed files with 90 additions and 2 deletions
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44
doc/src/Errors_warnings.txt
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@ -31,6 +31,30 @@ Doc page with "ERROR messages"_Errors_messages.html
:dlb
{1-2 special neighbor interactions != 1.0} :dt
The topology contains bonds, but there is no bond style defined
and a 1-2 special neighbor scaling factor was not 1.0. This
means that pair style interactions may have scaled or missing
pairs in the neighbor list in expectation of interactions for
those pairs being computed from the bond style. :dd
{1-3 special neighbor interactions != 1.0} :dt
The topology contains angles, but there is no angle style defined
and a 1-3 special neighbor scaling factor was not 1.0. This
means that pair style interactions may have scaled or missing
pairs in the neighbor list in expectation of interactions for
those pairs being computed from the angle style. :dd
{1-4 special neighbor interactions != 1.0} :dt
The topology contains dihedrals, but there is no dihedral style defined
and a 1-4 special neighbor scaling factor was not 1.0. This
means that pair style interactions may have scaled or missing
pairs in the neighbor list in expectation of interactions for
those pairs being computed from the dihedral style. :dd
{Adjusting Coulombic cutoff for MSM, new cutoff = %g} :dt
The adjust/cutoff command is turned on and the Coulombic cutoff has been
@ -47,6 +71,11 @@ too far away. :dd
Self-explanatory. :dd
{Angles are defined but no angle style is set} :dt
The topology contains angles, but there are no angle forces computed
since there was no angle_style command. :dd
{Atom style in data file differs from currently defined atom style} :dt
Self-explanatory. :dd
@ -73,6 +102,11 @@ short or the bond has blown apart and an atom is too far away. :dd
Self-explanatory. :dd
{Bonds are defined but no bond style is set} :dt
The topology contains bonds, but there are no bond forces computed
since there was no bond_style command. :dd
{Bond/angle/dihedral extent > half of periodic box length} :dt
This is a restriction because LAMMPS can be confused about which image
@ -186,6 +220,11 @@ to check your simulation geometry. :dd
Self-explanatory. :dd
{Dihedrals are defined but no dihedral style is set} :dt
The topology contains dihedrals, but there are no dihedral forces computed
since there was no dihedral_style command. :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
@ -352,6 +391,11 @@ to check your simulation geometry. :dd
Self-explanatory. :dd
{Impropers are defined but no improper style is set} :dt
The topology contains impropers, but there are no improper forces computed
since there was no improper_style command. :dd
{Inconsistent image flags} :dt
The image flags for a pair on bonded atoms appear to be inconsistent.

4
doc/src/min_spin.txt
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@ -17,8 +17,8 @@ min_style spin/lbfgs :pre
[Examples:]
min_style spin/lbfgs
min_modify line spin_cubic discrete_factor 10.0 :pre
min_style spin/lbfgs
min_modify line spin_cubic discrete_factor 10.0 :pre
[Description:]

44
src/force.h
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@ -226,4 +226,48 @@ A command with an argument that specifies an integer or range of
integers is using a value that is less than 1 or greater than the
maximum allowed limit.
W: Bonds are defined but no bond style is set
The topology contains bonds, but there are no bond forces computed
since there was no bond_style command.
W: Angles are defined but no angle style is set
The topology contains angles, but there are no angle forces computed
since there was no angle_style command.
W: Dihedrals are defined but no dihedral style is set
The topology contains dihedrals, but there are no dihedral forces computed
since there was no dihedral_style command.
W: Impropers are defined but no improper style is set
The topology contains impropers, but there are no improper forces computed
since there was no improper_style command.
W: 1-2 special neighbor interactions != 1.0
The topology contains bonds, but there is no bond style defined
and a 1-2 special neighbor scaling factor was not 1.0. This
means that pair style interactions may have scaled or missing
pairs in the neighbor list in expectation of interactions for
those pairs being computed from the bond style.
W: 1-3 special neighbor interactions != 1.0
The topology contains angles, but there is no angle style defined
and a 1-3 special neighbor scaling factor was not 1.0. This
means that pair style interactions may have scaled or missing
pairs in the neighbor list in expectation of interactions for
those pairs being computed from the angle style.
W: 1-4 special neighbor interactions != 1.0
The topology contains dihedrals, but there is no dihedral style defined
and a 1-4 special neighbor scaling factor was not 1.0. This
means that pair style interactions may have scaled or missing
pairs in the neighbor list in expectation of interactions for
those pairs being computed from the dihedral style.
*/