Unverified Commit 8f431b0f authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
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Merge pull request #1716 from akohlmey/topology-interaction-check 

Add topology interaction check to Force::init()
parents cd0e408d 29574eaa

doc/src/Errors_warnings.txt

+44 −0
Original line number Diff line number Diff line
@@ -47,6 +47,11 @@ 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 +78,11 @@ 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 +196,11 @@ 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 +367,11 @@ 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.
@@ -407,6 +427,30 @@ This library function cannot be used if atom IDs are not defined or 
are not consecutively numbered, or if no atom map is defined.  See the

atom_modify command for details about atom maps. :dd



{Likewise 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



{Likewise 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



{Likewise 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



{Lost atoms via change_box: original %ld current %ld} :dt



The command options you have used caused atoms to be lost. :dd

src/force.cpp

+22 −0
Original line number Diff line number Diff line
@@ -196,6 +196,28 @@ void Force::init() 
  if (angle) angle->init();

  if (dihedral) dihedral->init();

  if (improper) improper->init();



  // print warnings if topology and force field are inconsistent



  if (comm->me == 0) {

    if (!bond && (atom->nbonds > 0)) {

      error->warning(FLERR,"Bonds are defined but no bond style is set");

      if ((special_lj[1] != 1.0) || (special_coul[1] != 1.0))

	error->warning(FLERR,"Likewise 1-2 special neighbor interactions != 1.0");

    }

    if (!angle && (atom->nangles > 0)) {

      error->warning(FLERR,"Angles are defined but no angle style is set");

      if ((special_lj[2] != 1.0) || (special_coul[2] != 1.0))

	error->warning(FLERR,"Likewise 1-3 special neighbor interactions != 1.0");

    }

    if (!dihedral && (atom->ndihedrals > 0)) {

      error->warning(FLERR,"Dihedrals are defined but no dihedral style is set");

      if ((special_lj[3] != 1.0) || (special_coul[3] != 1.0))

	error->warning(FLERR,"Likewise 1-4 special neighbor interactions != 1.0");

    }

    if (!improper && (atom->nimpropers > 0))

      error->warning(FLERR,"Impropers are defined but no improper style is set");

  }

}



/* ---------------------------------------------------------------------- */

src/force.h

+44 −0
Original line number Diff line number Diff line
@@ -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: Likewise 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: Likewise 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: Likewise 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.



*/

doc/src/min_spin.txt

+2 −2

File changed.

Contains only whitespace changes.

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