apply PBC to coords passed to scafacos (fc7d9ff5) · Commits · 郑智淋 / lammps

src/USER-SCAFACOS/scafacos.cpp

+32 −18

Original line number	Diff line number	Diff line
		@@ -101,8 +101,8 @@ void Scafacos::init()
		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");
		@@ -166,15 +166,12 @@ void Scafacos::init()
		// more useful here, since the parameters should be tuned now
		if (me == 0) fcs_print_parameters(fcs);
		}

		initialized = 1;
		}

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

		void Scafacos::setup() {}

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

		void Scafacos::compute(int eflag, int vflag)
		{
		double **x = atom->x;
		@@ -209,20 +206,14 @@ void Scafacos::compute(int eflag, int vflag)
		check_result(result);
		}

		// grow epot & efield if necessary

		if (nlocal == 0 && maxatom == 0) {
		memory->destroy(epot);
		memory->destroy(efield);
		maxatom = 1;
		memory->create(epot,maxatom,"scafacos:epot");
		memory->create(efield,maxatom,3,"scafacos:efield");
		}
		// grow xpbc, epot, efield if necessary

		if (nlocal > maxatom) {
		if (nlocal > maxatom \|\| maxatom == 0) {
		memory->destroy(xpbc);
		memory->destroy(epot);
		memory->destroy(efield);
		maxatom = atom->nmax;
		memory->create(xpbc,3*maxatom,"scafacos:xpbc");
		memory->create(epot,maxatom,"scafacos:epot");
		memory->create(efield,maxatom,3,"scafacos:efield");
		}
		@@ -231,12 +222,27 @@ void Scafacos::compute(int eflag, int vflag)
		{
		fcs_set_compute_virial(fcs,1);
		if (strcmp(method,"p3m") == 0)
		error->all(FLERR,"ScaFaCoS p3m does not support the computation of virial");
		error->all(FLERR,"ScaFaCoS p3m does not support computation of virial");
		}

		// pack coords into xpbc and apply PBC

		double **x = atom->x;
		memcpy(xpbc,&x[0][0],3nlocalsizeof(double));

		int j = 0;
		for (int i = 0; i < nlocal; i++) {
		domain->remap(&xpbc[j]);
		j += 3;
		}

		result = fcs_run(fcs,nlocal,&x[0][0],q,&efield[0][0],epot);
		// invoke ScaFaCoS solver

		result = fcs_run(fcs,nlocal,xpbc,q,&efield[0][0],epot);
		check_result(result);

		// extract virial

		if (vflag_global)
		{
		fcs_get_virial(fcs,virial_int);
		@@ -272,6 +278,14 @@ void Scafacos::compute(int eflag, int vflag)
		MPI_Allreduce(&myeng,&energy,1,MPI_DOUBLE,MPI_SUM,world);
		}

		/* ----------------------------------------------------------------------
		pack local coords into xpbc, enforcing PBC
		------------------------------------------------------------------------- */

		void Scafacos::pack_coords()
		{
		}

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

		int Scafacos::modify_param(int narg, char **arg)

src/USER-SCAFACOS/scafacos.h

+2 −2

Original line number	Diff line number	Diff line
		@@ -30,7 +30,7 @@ class Scafacos : public KSpace {
		Scafacos(class LAMMPS , int, char *);
		~Scafacos();
		void init();
		void setup();
		void setup() {}
		void compute(int, int);
		int modify_param(int, char **);
		double memory_usage();
		@@ -40,7 +40,7 @@ class Scafacos : public KSpace {

		char *method;
		double tolerance;
		double epot,*efield;
		double xpbc,epot,**efield;
		int tolerance_type;
		int initialized,maxatom;

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