Merge pull request #1830 from lammps/fix-bond-create-warn (0c115736) · Commits · 郑智淋 / lammps

doc/src/Errors_warnings.rst

+6 −0

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		@@ -195,6 +195,12 @@ Doc page with :doc:`ERROR messages <Errors_messages>`
		Fix SRD walls overlap but fix srd overlap not set
		You likely want to set this in your input script.

		* Fix bond/create is used multiple times or with fix bond/break - may not work as expected*
		When using fix bond/create multiple times or in combination with
		fix bond/break, the individual fix instances do not share information
		about changes they made at the same time step and thus it may result
		in unexpected behavior.

		Fix bond/swap will ignore defined angles
		See the doc page for fix bond/swap for more info on this
		restriction.

+7 −0

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		@@ -239,6 +239,13 @@ will be truncated to attempt to prevent the bond from blowing up. :dd

		You likely want to set this in your input script. :dd

		{ Fix bond/create is used multiple times or with fix bond/break - may not work as expected} :dt

		When using fix bond/create multiple times or in combination with
		fix bond/break, the individual fix instances do not share information
		about changes they made at the same time step and thus it may result
		in unexpected behavior. :dd

		{Fix bond/swap will ignore defined angles} :dt

		See the doc page for fix bond/swap for more info on this

+2 −1

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		@@ -33,7 +33,8 @@ using namespace FixConst;

		FixBondBreak::FixBondBreak(LAMMPS lmp, int narg, char *arg) :
		Fix(lmp, narg, arg),
		partner(NULL), finalpartner(NULL), distsq(NULL), probability(NULL), broken(NULL), copy(NULL), random(NULL)
		partner(NULL), finalpartner(NULL), distsq(NULL), probability(NULL),
		broken(NULL), copy(NULL), random(NULL)
		{
		if (narg < 6) error->all(FLERR,"Illegal fix bond/break command");

+14 −0

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		@@ -18,6 +18,7 @@
		#include "respa.h"
		#include "atom.h"
		#include "force.h"
		#include "modify.h"
		#include "pair.h"
		#include "comm.h"
		#include "neighbor.h"
		@@ -216,6 +217,19 @@ void FixBondCreate::init()
		if (force->pair == NULL \|\| cutsq > force->pair->cutsq[iatomtype][jatomtype])
		error->all(FLERR,"Fix bond/create cutoff is longer than pairwise cutoff");

		// warn if more than one fix bond/create or also a fix bond/break
		// because this fix stores per-atom state in bondcount
		// if other fixes create/break bonds, this fix will not know about it

		int count = 0;
		for (int i = 0; i < modify->nfix; i++) {
		if (strcmp(modify->fix[i]->style,"bond/create") == 0) count++;
		if (strcmp(modify->fix[i]->style,"bond/break") == 0) count++;
		}
		if (count > 1 && me == 0)
		error->warning(FLERR,"Fix bond/create is used multiple times "
		" or with fix bond/break - may not work as expected");

		// enable angle/dihedral/improper creation if atype/dtype/itype
		// option was used and a force field has been specified

+7 −0

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		@@ -170,4 +170,11 @@ 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.

		W: Fix bond/create is used multiple times or with fix bond/break - may not work as expected

		When using fix bond/create multiple times or in combination with
		fix bond/break, the individual fix instances do not share information
		about changes they made at the same time step and thus it may result
		in unexpected behavior.

		*/