add code to detect inconistent use of AIREBO/REBO potential files (e51720a2) · Commits · 郑智淋 / lammps

doc/src/pair_airebo.txt

+9 −8

Original line number	Diff line number	Diff line
		@@ -36,7 +36,7 @@ pair_style airebo/morse 3.0
		pair_coeff * * ../potentials/CH.airebo-m H C :pre

		pair_style rebo
		pair_coeff * * ../potentials/CH.airebo H C :pre
		pair_coeff * * ../potentials/CH.rebo H C :pre

		[Description:]

		@@ -57,7 +57,8 @@ The {rebo} pair style computes the Reactive Empirical Bond Order (REBO)
		Potential of "(Brenner)"_#Brenner. Note that this is the so-called
		2nd generation REBO from 2002, not the original REBO from 1990.
		As discussed below, 2nd generation REBO is closely related to the
		initial AIREBO; it is just a subset of the potential energy terms.
		initial AIREBO; it is just a subset of the potential energy terms
		with a few slightly different parameters

		The AIREBO potential consists of three terms:

		@@ -113,12 +114,12 @@ various dihedral angle preferences in hydrocarbon configurations.
		:line

		Only a single pair_coeff command is used with the {airebo}, {airebo}
		or {rebo} style which specifies an AIREBO or AIREBO-M potential file
		with parameters for C and H. Note that the {rebo} style in LAMMPS
		uses the same AIREBO-formatted potential file. These are mapped to
		LAMMPS atom types by specifying N additional arguments after the
		filename in the pair_coeff command, where N is the number of LAMMPS
		atom types:
		or {rebo} style which specifies an AIREBO, REBO, or AIREBO-M potential
		file with parameters for C and H. Note that as of LAMMPS version
		15 November 2018 the {rebo} style in LAMMPS uses its own potential
		file (CH.rebo). These are mapped to LAMMPS atom types by specifying
		N additional arguments after the filename in the pair_coeff command,
		where N is the number of LAMMPS atom types:

		filename
		N element names = mapping of AIREBO elements to atom types :ul

src/MANYBODY/pair_airebo.cpp

+30 −5

Original line number	Diff line number	Diff line
		@@ -49,7 +49,8 @@ using namespace MathSpecial;

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

		PairAIREBO::PairAIREBO(LAMMPS *lmp) : Pair(lmp)
		PairAIREBO::PairAIREBO(LAMMPS *lmp)
		: Pair(lmp), variant(AIREBO)
		{
		single_enable = 0;
		restartinfo = 0;
		@@ -3368,14 +3369,38 @@ void PairAIREBO::read_file(char *filename)
		FILE *fp = force->open_potential(filename);
		if (fp == NULL) {
		char str[128];
		if (morseflag)
		snprintf(str,128,"Cannot open AIREBO-M potential file %s",filename);
		else
		switch (variant) {

		case AIREBO:
		snprintf(str,128,"Cannot open AIREBO potential file %s",filename);
		break;

		case REBO_2:
		snprintf(str,128,"Cannot open REBO2 potential file %s",filename);
		break;

		case AIREBO_M:
		snprintf(str,128,"Cannot open AIREBO-M potential file %s",filename);
		break;

		default:
		snprintf(str,128,"Unknown REBO style variant %d",variant);
		}
		error->one(FLERR,str);
		}

		// skip initial comment lines
		// skip initial comment line and check for potential file style identifier comment

		fgets(s,MAXLINE,fp);
		fgets(s,MAXLINE,fp);

		if (((variant == AIREBO) && (strncmp(s,"# AIREBO ",9) != 0))
		\|\| ((variant == REBO_2) && (strncmp(s,"# REBO2 ",8) != 0))
		\|\| ((variant == AIREBO_M) && (strncmp(s,"# AIREBO-M ",11) != 0))) {
		error->one(FLERR,"Potential file does not match AIREBO/REBO style variant");
		}

		// skip remaining comments

		while (1) {
		fgets(s,MAXLINE,fp);

src/MANYBODY/pair_airebo.h

+4 −2

Original line number	Diff line number	Diff line
		@@ -38,10 +38,12 @@ class PairAIREBO : public Pair {
		double init_one(int, int);
		double memory_usage();

		enum { AIREBO, REBO_2, AIREBO_M }; // for telling class variants apart in shared code

		protected:
		int *map; // 0 (C), 1 (H), or -1 (NULL) for each type

		int me;
		int me,variant;
		int ljflag,torflag; // 0/1 if LJ/Morse,torsion terms included
		int morseflag; // 1 if Morse instead of LJ for non-bonded

src/MANYBODY/pair_airebo_morse.cpp

+3 −1

Original line number	Diff line number	Diff line
		@@ -19,7 +19,9 @@ using namespace LAMMPS_NS;

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

		PairAIREBOMorse::PairAIREBOMorse(LAMMPS *lmp) : PairAIREBO(lmp) {}
		PairAIREBOMorse::PairAIREBOMorse(LAMMPS *lmp) : PairAIREBO(lmp) {
		variant = AIREBO_M;
		}

		/* ----------------------------------------------------------------------
		global settings

src/MANYBODY/pair_rebo.cpp

+3 −1

Original line number	Diff line number	Diff line
		@@ -18,7 +18,9 @@ using namespace LAMMPS_NS;

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

		PairREBO::PairREBO(LAMMPS *lmp) : PairAIREBO(lmp) {}
		PairREBO::PairREBO(LAMMPS *lmp) : PairAIREBO(lmp) {
		variant = REBO_2;
		}

		/* ----------------------------------------------------------------------
		global settings

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