(b0007d45) · Commits · 郑智淋 / lammps

lib/atc/LammpsInterface.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -259,7 +259,7 @@ class LammpsInterface {
		/@{/
		int atomPE_create(void);
		void atomPE_init(void);
		void atomPE_addstep(int step);
		void atomPE_addstep(LAMMPS_NS::bigint step);
		double * atomPE_compute(void);
		/@}/

+7 −7

Original line number	Diff line number	Diff line
		@@ -1127,15 +1127,15 @@ void PairLubricateUPoly::settings(int narg, char **arg)

		if (narg < 5 \|\| narg > 7) error->all(FLERR,"Illegal pair_style command");

		mu = atof(arg[0]);
		flaglog = atoi(arg[1]);
		cut_inner_global = atof(arg[2]);
		cut_global = atof(arg[3]);
		gdot = atof(arg[4]);
		mu = force->numeric(FLERR,arg[0]);
		flaglog = force->inumeric(FLERR,arg[1]);
		cut_inner_global = force->numeric(FLERR,arg[2]);
		cut_global = force->numeric(FLERR,arg[3]);
		gdot = force->numeric(FLERR,arg[4]);

		flagHI = flagVF = 1;
		if (narg >= 6) flagHI = atoi(arg[5]);
		if (narg == 7) flagVF = atoi(arg[6]);
		if (narg >= 6) flagHI = force->inumeric(FLERR,arg[5]);
		if (narg == 7) flagVF = force->inumeric(FLERR,arg[6]);

		if (flaglog == 1 && flagHI == 0) {
		error->warning(FLERR,"Cannot include log terms without 1/r terms; "

+5 −5

Original line number	Diff line number	Diff line
		@@ -68,8 +68,8 @@ FixGPU::FixGPU(LAMMPS lmp, int narg, char *arg) :
		} else
		error->all(FLERR,"Illegal fix GPU command");

		first_gpu = atoi(arg[4]);
		last_gpu = atoi(arg[5]);
		first_gpu = force->inumeric(FLERR,arg[4]);
		last_gpu = force->inumeric(FLERR,arg[5]);

		_particle_split = force->numeric(FLERR,arg[6]);
		if (_particle_split==0 \|\| _particle_split>1)
		@@ -84,11 +84,11 @@ FixGPU::FixGPU(LAMMPS lmp, int narg, char *arg) :
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix GPU command");

		if (strcmp(arg[iarg],"threads_per_atom") == 0)
		threads_per_atom = atoi(arg[iarg+1]);
		threads_per_atom = force->inumeric(FLERR,arg[iarg+1]);
		else if (strcmp(arg[iarg],"nthreads") == 0)
		nthreads = atoi(arg[iarg+1]);
		nthreads = force->inumeric(FLERR,arg[iarg+1]);
		else if (strcmp(arg[iarg],"cellsize") == 0)
		cell_size = atof(arg[iarg+1]);
		cell_size = force->numeric(FLERR,arg[iarg+1]);
		else
		error->all(FLERR,"Illegal fix GPU command");

+1 −1

Original line number	Diff line number	Diff line
		@@ -63,7 +63,7 @@ FixTuneKspace::FixTuneKspace(LAMMPS lmp, int narg, char *arg) :

		// parse arguments

		nevery = atoi(arg[3]);
		nevery = force->inumeric(FLERR,arg[3]);

		// set up reneighboring

+1 −1

Original line number	Diff line number	Diff line
		@@ -64,7 +64,7 @@ PPPMOld::PPPMOld(LAMMPS lmp, int narg, char *arg) : KSpace(lmp, narg, arg)
		pppmflag = 1;
		group_group_enable = 1;

		accuracy_relative = atof(arg[0]);
		accuracy_relative = fabs(force->numeric(FLERR,arg[0]));

		nfactors = 3;
		factors = new int[nfactors];