forked from lijiext/lammps
Merge pull request #1716 from akohlmey/topology-interaction-check
Add topology interaction check to Force::init()
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commit
8f431b0fb8
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@ -47,6 +47,11 @@ too far away. :dd
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Self-explanatory. :dd
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{Angles are defined but no angle style is set} :dt
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The topology contains angles, but there are no angle forces computed
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since there was no angle_style command. :dd
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{Atom style in data file differs from currently defined atom style} :dt
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Self-explanatory. :dd
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@ -73,6 +78,11 @@ short or the bond has blown apart and an atom is too far away. :dd
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Self-explanatory. :dd
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{Bonds are defined but no bond style is set} :dt
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The topology contains bonds, but there are no bond forces computed
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since there was no bond_style command. :dd
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{Bond/angle/dihedral extent > half of periodic box length} :dt
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This is a restriction because LAMMPS can be confused about which image
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@ -186,6 +196,11 @@ to check your simulation geometry. :dd
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Self-explanatory. :dd
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{Dihedrals are defined but no dihedral style is set} :dt
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The topology contains dihedrals, but there are no dihedral forces computed
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since there was no dihedral_style command. :dd
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{Dump dcd/xtc timestamp may be wrong with fix dt/reset} :dt
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If the fix changes the timestep, the dump dcd file will not
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@ -352,6 +367,11 @@ to check your simulation geometry. :dd
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Self-explanatory. :dd
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{Impropers are defined but no improper style is set} :dt
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The topology contains impropers, but there are no improper forces computed
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since there was no improper_style command. :dd
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{Inconsistent image flags} :dt
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The image flags for a pair on bonded atoms appear to be inconsistent.
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@ -407,6 +427,30 @@ This library function cannot be used if atom IDs are not defined or
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are not consecutively numbered, or if no atom map is defined. See the
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atom_modify command for details about atom maps. :dd
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{Likewise 1-2 special neighbor interactions != 1.0} :dt
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The topology contains bonds, but there is no bond style defined
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and a 1-2 special neighbor scaling factor was not 1.0. This
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means that pair style interactions may have scaled or missing
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pairs in the neighbor list in expectation of interactions for
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those pairs being computed from the bond style. :dd
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{Likewise 1-3 special neighbor interactions != 1.0} :dt
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The topology contains angles, but there is no angle style defined
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and a 1-3 special neighbor scaling factor was not 1.0. This
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means that pair style interactions may have scaled or missing
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pairs in the neighbor list in expectation of interactions for
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those pairs being computed from the angle style. :dd
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{Likewise 1-4 special neighbor interactions != 1.0} :dt
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The topology contains dihedrals, but there is no dihedral style defined
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and a 1-4 special neighbor scaling factor was not 1.0. This
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means that pair style interactions may have scaled or missing
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pairs in the neighbor list in expectation of interactions for
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those pairs being computed from the dihedral style. :dd
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{Lost atoms via change_box: original %ld current %ld} :dt
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The command options you have used caused atoms to be lost. :dd
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@ -17,8 +17,8 @@ min_style spin/lbfgs :pre
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[Examples:]
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min_style spin/lbfgs
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min_modify line spin_cubic discrete_factor 10.0 :pre
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min_style spin/lbfgs
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min_modify line spin_cubic discrete_factor 10.0 :pre
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[Description:]
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@ -196,6 +196,28 @@ void Force::init()
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if (angle) angle->init();
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if (dihedral) dihedral->init();
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if (improper) improper->init();
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// print warnings if topology and force field are inconsistent
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if (comm->me == 0) {
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if (!bond && (atom->nbonds > 0)) {
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error->warning(FLERR,"Bonds are defined but no bond style is set");
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if ((special_lj[1] != 1.0) || (special_coul[1] != 1.0))
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error->warning(FLERR,"Likewise 1-2 special neighbor interactions != 1.0");
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}
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if (!angle && (atom->nangles > 0)) {
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error->warning(FLERR,"Angles are defined but no angle style is set");
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if ((special_lj[2] != 1.0) || (special_coul[2] != 1.0))
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error->warning(FLERR,"Likewise 1-3 special neighbor interactions != 1.0");
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}
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if (!dihedral && (atom->ndihedrals > 0)) {
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error->warning(FLERR,"Dihedrals are defined but no dihedral style is set");
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if ((special_lj[3] != 1.0) || (special_coul[3] != 1.0))
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error->warning(FLERR,"Likewise 1-4 special neighbor interactions != 1.0");
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}
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if (!improper && (atom->nimpropers > 0))
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error->warning(FLERR,"Impropers are defined but no improper style is set");
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}
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}
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/* ---------------------------------------------------------------------- */
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44
src/force.h
44
src/force.h
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@ -226,4 +226,48 @@ A command with an argument that specifies an integer or range of
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integers is using a value that is less than 1 or greater than the
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maximum allowed limit.
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W: Bonds are defined but no bond style is set
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The topology contains bonds, but there are no bond forces computed
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since there was no bond_style command.
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W: Angles are defined but no angle style is set
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The topology contains angles, but there are no angle forces computed
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since there was no angle_style command.
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W: Dihedrals are defined but no dihedral style is set
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The topology contains dihedrals, but there are no dihedral forces computed
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since there was no dihedral_style command.
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W: Impropers are defined but no improper style is set
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The topology contains impropers, but there are no improper forces computed
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since there was no improper_style command.
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W: Likewise 1-2 special neighbor interactions != 1.0
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The topology contains bonds, but there is no bond style defined
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and a 1-2 special neighbor scaling factor was not 1.0. This
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means that pair style interactions may have scaled or missing
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pairs in the neighbor list in expectation of interactions for
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those pairs being computed from the bond style.
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W: Likewise 1-3 special neighbor interactions != 1.0
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The topology contains angles, but there is no angle style defined
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and a 1-3 special neighbor scaling factor was not 1.0. This
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means that pair style interactions may have scaled or missing
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pairs in the neighbor list in expectation of interactions for
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those pairs being computed from the angle style.
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W: Likewise 1-4 special neighbor interactions != 1.0
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The topology contains dihedrals, but there is no dihedral style defined
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and a 1-4 special neighbor scaling factor was not 1.0. This
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means that pair style interactions may have scaled or missing
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pairs in the neighbor list in expectation of interactions for
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those pairs being computed from the dihedral style.
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*/
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