added support for p3m, added check for compatible tolerance / method... (eb86ec3e) · Commits · 郑智淋 / lammps

src/USER-SCAFACOS/scafacos.cpp

+51 −29

Original line number	Diff line number	Diff line
		@@ -96,10 +96,13 @@ Scafacos::~Scafacos()
		void Scafacos::init()
		{
		// error checks
		if (screen && me == 0) fprintf(screen,"Setting up ScaFaCoS with solver %s ...\n",method);
		if (logfile && me == 0) fprintf(logfile,"Setting up ScaFaCoS with solver %s ...\n",method);
		if (screen && me == 0) fprintf(screen,
		"Setting up ScaFaCoS with solver %s ...\n",method);
		if (logfile && me == 0) fprintf(logfile,
		"Setting up ScaFaCoS with solver %s ...\n",method);

		if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q");
		if (!atom->q_flag) error->all(FLERR,
		"Kspace style requires atom attribute q");

		if (domain->dimension == 2)
		error->all(FLERR,"Cannot use ScaFaCoS with 2d simulation");
		@@ -111,7 +114,8 @@ void Scafacos::init()
		error->all(FLERR,"Scafacos atom count exceeds 2B");

		if (atom->molecular > 0)
		error->all(FLERR,"Cannot use Scafacos with molecular charged systems yet");
		error->all(FLERR,
		"Cannot use Scafacos with molecular charged systems yet");

		// one-time initialization of ScaFaCoS

		@@ -204,15 +208,9 @@ void Scafacos::compute(int eflag, int vflag)
		if (vflag_global)
		{
		fcs_set_compute_virial(fcs,1);
		}

		/*
		if (strcmp(method,"p3m") == 0)
		{
		result = fcs_tune(fcs,nlocal,&x[0][0],q);
		check_result(result);
		error->all(FLERR,"ScaFaCoS p3m does not support the computation of virial");
		}
		*/

		result = fcs_run(fcs,nlocal,&x[0][0],q,&efield[0][0],epot);
		check_result(result);
		@@ -220,18 +218,6 @@ void Scafacos::compute(int eflag, int vflag)
		if (vflag_global)
		{
		fcs_get_virial(fcs,virial_int);
		/*
		printf(" %lf %lf %lf \n %lf %lf %lf \n %lf %lf %lf \n ",
		virial_int[0],
		virial_int[1],
		virial_int[2],
		virial_int[3],
		virial_int[4],
		virial_int[5],
		virial_int[6],
		virial_int[7],
		virial_int[8]);
		*/
		virial[0] = virial_int[0];
		virial[1] = virial_int[1];
		virial[2] = virial_int[2];
		@@ -277,7 +263,8 @@ int Scafacos::modify_param(int narg, char **arg)
		if (strcmp(arg[0],"scafacos") != 0) return 0;

		if (strcmp(arg[1],"tolerance") == 0) {
		if (narg < 3) error->all(FLERR,"Illegal kspace_modify command (tolerance)");
		if (narg < 3) error->all(FLERR,
		"Illegal kspace_modify command (tolerance)");
		if (strcmp(arg[2],"energy") == 0)
		tolerance_type = FCS_TOLERANCE_TYPE_ENERGY;
		else if (strcmp(arg[2],"energy_rel") == 0)
		@@ -290,7 +277,39 @@ int Scafacos::modify_param(int narg, char **arg)
		tolerance_type = FCS_TOLERANCE_TYPE_POTENTIAL;
		else if (strcmp(arg[2],"potential_rel") == 0)
		tolerance_type = FCS_TOLERANCE_TYPE_POTENTIAL_REL;
		else error->all(FLERR,"Illegal kspace_modify command (tolerance argument)");
		else error->all(FLERR,
		"Illegal kspace_modify command (tolerance argument)");
		// check if method is compatatible to chosen tolerance type
		if(
		(
		strcmp(method,"fmm") == 0 &&
		(
		tolerance_type != FCS_TOLERANCE_TYPE_ENERGY &&
		tolerance_type != FCS_TOLERANCE_TYPE_ENERGY_REL
		)
		) &&
		(
		strcmp(method,"p2nfft") == 0 &&
		(
		tolerance_type != FCS_TOLERANCE_TYPE_FIELD &&
		tolerance_type != FCS_TOLERANCE_TYPE_POTENTIAL
		)
		) &&
		(
		strcmp(method,"p3m") == 0 &&
		(
		tolerance_type != FCS_TOLERANCE_TYPE_FIELD
		)
		) &&
		(
		strcmp(method,"ewald") == 0 &&
		(
		tolerance_type != FCS_TOLERANCE_TYPE_FIELD
		)
		)
		)
		error->all(FLERR,"Illegal kspace_modify command \
		(invalid tolerance / method combination)");
		return 3;
		}

		@@ -300,9 +319,12 @@ int Scafacos::modify_param(int narg, char **arg)
		// 1 -> inhomogenous system (more internal tuning is provided (sequential!))
		if (strcmp(arg[1],"fmm_tuning") == 0)
		{
		if (screen && me == 0) fprintf(screen,"ScaFaCoS setting fmm inhomogen tuning ...\n");
		if (logfile && me == 0) fprintf(logfile,"ScaFaCoS setting fmm inhomogen tuning ...\n");
		if (narg < 3) error->all(FLERR,"Illegal kspace_modify command (fmm_tuning)");
		if (screen && me == 0) fprintf(screen,
		"ScaFaCoS setting fmm inhomogen tuning ...\n");
		if (logfile && me == 0) fprintf(logfile,
		"ScaFaCoS setting fmm inhomogen tuning ...\n");
		if (narg < 3) error->all(FLERR,
		"Illegal kspace_modify command (fmm_tuning)");
		fmm_tuning_flag = atoi(arg[2]);
		return 3;
		}

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