Merge pull request #845 from akohlmey/dummy-pair-restart-warning (24e48760) · Commits · 郑智淋 / lammps

src/force.cpp

+16 −0

Original line number	Diff line number	Diff line
		@@ -78,6 +78,8 @@ Force::Force(LAMMPS *lmp) : Pointers(lmp)
		kspace_style = new char[n];
		strcpy(kspace_style,str);

		pair_restart = NULL;

		// fill pair map with pair styles listed in style_pair.h

		pair_map = new PairCreatorMap();
		@@ -146,6 +148,8 @@ Force::~Force()
		delete [] improper_style;
		delete [] kspace_style;

		delete [] pair_restart;

		if (pair) delete pair;
		if (bond) delete bond;
		if (angle) delete angle;
		@@ -174,6 +178,16 @@ void Force::init()
		{
		qqrd2e = qqr2e/dielectric;

		// check if pair style must be specified after restart
		if (pair_restart) {
		if (!pair) {
		char msg[128];
		sprintf(msg,"Must re-specify non-restarted pair style (%s) "
		"after read_restart", pair_restart);
		error->all(FLERR,msg);
		}
		}

		if (kspace) kspace->init(); // kspace must come before pair
		if (pair) pair->init(); // so g_ewald is defined
		if (bond) bond->init();
		@@ -197,8 +211,10 @@ void Force::create_pair(const char *style, int trysuffix)
		{
		delete [] pair_style;
		if (pair) delete pair;
		if (pair_restart) delete [] pair_restart;
		pair_style = NULL;
		pair = NULL;
		pair_restart = NULL;

		int sflag;
		pair = new_pair(style,trysuffix,sflag);

src/force.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -50,6 +50,7 @@ class Force : protected Pointers {

		class Pair *pair;
		char *pair_style;
		char *pair_restart;

		class Bond *bond;
		char *bond_style;

src/pair.cpp

+6 −0

Original line number	Diff line number	Diff line
		@@ -692,6 +692,12 @@ void Pair::compute_dummy(int eflag, int vflag)
		else evflag = 0;
		}

		/* ---------------------------------------------------------------------- */
		void Pair::read_restart(FILE *)
		{
		error->all(FLERR,"BUG: restartinfo=1 but no restart support in pair style");
		}

		/* -------------------------------------------------------------------
		register a callback to a compute, so it can compute and accumulate
		additional properties during the pair computation from within

src/pair.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -156,7 +156,7 @@ class Pair : protected Pointers {
		virtual void free_disp_tables();

		virtual void write_restart(FILE *) {}
		virtual void read_restart(FILE *) {}
		virtual void read_restart(FILE *);
		virtual void write_restart_settings(FILE *) {}
		virtual void read_restart_settings(FILE *) {}
		virtual void write_data(FILE *) {}

src/read_restart.cpp

+48 −1

Original line number	Diff line number	Diff line
		@@ -62,7 +62,7 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
		MULTIPROC,MPIIO,PROCSPERFILE,PERPROC,
		IMAGEINT,BOUNDMIN,TIMESTEP,
		ATOM_ID,ATOM_MAP_STYLE,ATOM_MAP_USER,ATOM_SORTFREQ,ATOM_SORTBIN,
		COMM_MODE,COMM_CUTOFF,COMM_VEL};
		COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR};

		#define LB_FACTOR 1.1

		@@ -832,6 +832,12 @@ void ReadRestart::header(int incompatible)
		for (int i = 0; i < nargcopy; i++)
		argcopy[i] = read_string();
		atom->create_avec(style,nargcopy,argcopy,1);
		if (comm->me ==0) {
		if (screen) fprintf(screen," restoring atom style %s from "
		"restart\n", style);
		if (logfile) fprintf(logfile," restoring atom style %s from "
		"restart\n", style);
		}
		for (int i = 0; i < nargcopy; i++) delete [] argcopy[i];
		delete [] argcopy;
		delete [] style;
		@@ -948,30 +954,71 @@ void ReadRestart::force_fields()
		style = read_string();
		force->create_pair(style,1);
		delete [] style;
		if (comm->me ==0) {
		if (screen) fprintf(screen," restoring pair style %s from "
		"restart\n", force->pair_style);
		if (logfile) fprintf(logfile," restoring pair style %s from "
		"restart\n", force->pair_style);
		}
		force->pair->read_restart(fp);

		} else if (flag == NO_PAIR) {
		style = read_string();
		if (comm->me ==0) {
		if (screen) fprintf(screen," pair style %s stores no "
		"restart info\n", style);
		if (logfile) fprintf(logfile," pair style %s stores no "
		"restart info\n", style);
		}
		force->create_pair("none",0);
		force->pair_restart = style;

		} else if (flag == BOND) {
		style = read_string();
		force->create_bond(style,1);
		delete [] style;
		if (comm->me ==0) {
		if (screen) fprintf(screen," restoring bond style %s from "
		"restart\n", force->bond_style);
		if (logfile) fprintf(logfile," restoring bond style %s from "
		"restart\n", force->bond_style);
		}
		force->bond->read_restart(fp);

		} else if (flag == ANGLE) {
		style = read_string();
		force->create_angle(style,1);
		delete [] style;
		if (comm->me ==0) {
		if (screen) fprintf(screen," restoring angle style %s from "
		"restart\n", force->angle_style);
		if (logfile) fprintf(logfile," restoring angle style %s from "
		"restart\n", force->angle_style);
		}
		force->angle->read_restart(fp);

		} else if (flag == DIHEDRAL) {
		style = read_string();
		force->create_dihedral(style,1);
		delete [] style;
		if (comm->me ==0) {
		if (screen) fprintf(screen," restoring dihedral style %s from "
		"restart\n", force->dihedral_style);
		if (logfile) fprintf(logfile," restoring dihedral style %s from "
		"restart\n", force->dihedral_style);
		}
		force->dihedral->read_restart(fp);

		} else if (flag == IMPROPER) {
		style = read_string();
		force->create_improper(style,1);
		delete [] style;
		if (comm->me ==0) {
		if (screen) fprintf(screen," restoring improper style %s from "
		"restart\n", force->improper_style);
		if (logfile) fprintf(logfile," restoring improper style %s from "
		"restart\n", force->improper_style);
		}
		force->improper->read_restart(fp);

		} else error->all(FLERR,

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