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apply PBC to coords passed to scafacos

This commit is contained in:
Steven J. Plimpton 2018-08-21 11:12:21 -06:00
parent e08aaa7e39
commit fc7d9ff558
2 changed files with 34 additions and 20 deletions
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50
src/USER-SCAFACOS/scafacos.cpp
View File

@ -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
// grow xpbc, 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");
}
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");
}
result = fcs_run(fcs,nlocal,&x[0][0],q,&efield[0][0],epot);
// pack coords into xpbc and apply PBC
double **x = atom->x;
memcpy(xpbc,&x[0][0],3*nlocal*sizeof(double));
int j = 0;
for (int i = 0; i < nlocal; i++) {
domain->remap(&xpbc[j]);
j += 3;
}
// 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)

4
src/USER-SCAFACOS/scafacos.h
View File

@ -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;