forked from lijiext/lammps
first version of scafacos.h without the inclusion of the ScaFaCoS header
This commit is contained in:
Rene Halver
parent
fd56124a94
commit
01fe356904
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@ -90,7 +90,7 @@ Scafacos::~Scafacos()
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memory->destroy(efield);
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// clean up of the ScaFaCoS handle and internal arrays
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fcs_destroy(fcs);
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fcs_destroy((FCS)fcs);
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}
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/* ---------------------------------------------------------------------- */
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@ -112,20 +112,24 @@ void Scafacos::init()
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if (domain->triclinic)
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error->all(FLERR,"Cannot use ScaFaCoS with triclinic domain yet");
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if (atom->natoms > INT_MAX && sizeof(fcs_int) != 8)
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if (atom->natoms > INT_MAX && sizeof(int) != 8)
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error->all(FLERR,"Scafacos atom count exceeds 2B");
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if (atom->molecular > 0)
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error->all(FLERR,
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"Cannot use Scafacos with molecular charged systems yet");
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FCSResult result;
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// one-time initialization of ScaFaCoS
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qqrd2e = force->qqrd2e;
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if (!initialized) {
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result = fcs_init(&fcs,method,world);
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check_result(result);
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printf("DEBUG: %p\n",&fcs);
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result = fcs_init((FCS*)&fcs,method,world);
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check_result((void*)&result);
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printf("DEBUG: %p\n",&fcs);
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setup_handle();
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@ -136,8 +140,8 @@ void Scafacos::init()
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strcmp(method,"p2nfft") == 0 ||
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strcmp(method,"ewald") == 0)
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{
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result = fcs_set_tolerance(fcs,tolerance_type,tolerance);
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check_result(result);
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result = fcs_set_tolerance((FCS)fcs,tolerance_type,tolerance);
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check_result((void*)&result);
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}
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double **x = atom->x;
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@ -147,9 +151,9 @@ void Scafacos::init()
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if (strcmp(method,"fmm") == 0)
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{
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if (fmm_tuning_flag == 1)
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fcs_fmm_set_internal_tuning(fcs,FCS_FMM_INHOMOGENOUS_SYSTEM);
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fcs_fmm_set_internal_tuning((FCS)fcs,FCS_FMM_INHOMOGENOUS_SYSTEM);
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else
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fcs_fmm_set_internal_tuning(fcs,FCS_FMM_HOMOGENOUS_SYSTEM);
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fcs_fmm_set_internal_tuning((FCS)fcs,FCS_FMM_HOMOGENOUS_SYSTEM);
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}
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// for the FMM at least one particle is required per process
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@ -158,15 +162,15 @@ void Scafacos::init()
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int empty = (nlocal==0)?1:0;
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MPI_Allreduce(MPI_IN_PLACE,&empty,1,MPI_INT,MPI_SUM,world);
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if (empty > 0)
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fcs_set_redistribute(fcs,1);
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fcs_set_redistribute((FCS)fcs,1);
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else
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fcs_set_redistribute(fcs,0);
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fcs_set_redistribute((FCS)fcs,0);
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}
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result = fcs_tune(fcs,nlocal,&x[0][0],q);
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check_result(result);
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result = fcs_tune((FCS)fcs,nlocal,&x[0][0],q);
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check_result((void*)&result);
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// more useful here, since the parameters should be tuned now
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if (me == 0) fcs_print_parameters(fcs);
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if (me == 0) fcs_print_parameters((FCS)fcs);
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}
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initialized = 1;
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@ -181,6 +185,7 @@ void Scafacos::compute(int eflag, int vflag)
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int nlocal = atom->nlocal;
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const double qscale = qqrd2e;
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FCSResult result;
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// for the FMM at least one particle is required per process
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if (strcmp(method,"fmm"))
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@ -188,9 +193,9 @@ void Scafacos::compute(int eflag, int vflag)
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int empty = (nlocal==0)?1:0;
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MPI_Allreduce(MPI_IN_PLACE,&empty,1,MPI_INT,MPI_SUM,world);
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if (empty > 0)
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fcs_set_redistribute(fcs,1);
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fcs_set_redistribute((FCS)fcs,1);
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else
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fcs_set_redistribute(fcs,0);
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fcs_set_redistribute((FCS)fcs,0);
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}
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if (eflag || vflag) ev_setup(eflag,vflag);
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@ -214,7 +219,7 @@ void Scafacos::compute(int eflag, int vflag)
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if (vflag_global)
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{
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fcs_set_compute_virial(fcs,1);
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fcs_set_compute_virial((FCS)fcs,1);
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//if (strcmp(method,"p3m") == 0)
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// error->all(FLERR,"ScaFaCoS p3m does not support computation of virial");
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}
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@ -223,8 +228,8 @@ void Scafacos::compute(int eflag, int vflag)
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memcpy(xpbc,&x[0][0],3*nlocal*sizeof(double));
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int j = 0;
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if (domain->xperiodic || domain -> yperiodic || domain -> zperiodic){
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int j = 0;
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for (int i = 0; i < nlocal; i++) {
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domain->remap(&xpbc[j]);
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j += 3;
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@ -234,20 +239,20 @@ void Scafacos::compute(int eflag, int vflag)
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if (box_has_changed()) {
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setup_handle();
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result = fcs_tune(fcs,nlocal,xpbc,q);
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check_result(result);
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result = fcs_tune((FCS)fcs,nlocal,xpbc,q);
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check_result((void*)&result);
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}
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// invoke ScaFaCoS solver
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result = fcs_run(fcs,nlocal,xpbc,q,&efield[0][0],epot);
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check_result(result);
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result = fcs_run((FCS)fcs,nlocal,xpbc,q,&efield[0][0],epot);
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check_result((void*)&result);
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// extract virial
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if (vflag_global)
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{
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fcs_get_virial(fcs,virial_int);
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fcs_get_virial((FCS)fcs,virial_int);
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virial[0] = virial_int[0];
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virial[1] = virial_int[1];
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virial[2] = virial_int[2];
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@ -380,6 +385,8 @@ double Scafacos::memory_usage()
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void Scafacos::setup_handle()
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{
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FCSResult result;
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// store simulation box params
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// setup periodicity
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@ -404,23 +411,23 @@ void Scafacos::setup_handle()
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old_natoms = atom->natoms;
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// store parameters to ScaFaCoS handle
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result = fcs_set_box_a(fcs,old_box_x);
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check_result(result);
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result = fcs_set_box_a((FCS)fcs,old_box_x);
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check_result((void*)&result);
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result = fcs_set_box_b(fcs,old_box_y);
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check_result(result);
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result = fcs_set_box_b((FCS)fcs,old_box_y);
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check_result((void*)&result);
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result = fcs_set_box_c(fcs,old_box_z);
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check_result(result);
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result = fcs_set_box_c((FCS)fcs,old_box_z);
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check_result((void*)&result);
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result = fcs_set_box_origin(fcs,old_origin);
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check_result(result);
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result = fcs_set_box_origin((FCS)fcs,old_origin);
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check_result((void*)&result);
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result = fcs_set_periodicity(fcs,old_periodicity);
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check_result(result);
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result = fcs_set_periodicity((FCS)fcs,old_periodicity);
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check_result((void*)&result);
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result = fcs_set_total_particles(fcs,old_natoms);
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check_result(result);
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result = fcs_set_total_particles((FCS)fcs,old_natoms);
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check_result((void*)&result);
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// allow ScaFaCoS to calculate the near field computations for now
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// TODO: allow the delegation of the near field computations
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@ -428,8 +435,8 @@ void Scafacos::setup_handle()
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// (near_field_flag = 1 -> enables the internal near field calcs
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// 0 -> disables the internal near field calcs
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int near_field_flag = 1;
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result = fcs_set_near_field_flag(fcs,near_field_flag);
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check_result(result);
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result = fcs_set_near_field_flag((FCS)fcs,near_field_flag);
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check_result((void*)&result);
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}
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/* ----------------------------------------------------------------------
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@ -460,8 +467,10 @@ bool Scafacos::box_has_changed()
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check ScaFaCoS result for error condition
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------------------------------------------------------------------------- */
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void Scafacos::check_result(FCSResult result)
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void Scafacos::check_result(void* result_p)
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{
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FCSResult result = *(FCSResult*)result_p;
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if (!result) return;
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std::stringstream ss;
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@ -21,7 +21,7 @@ KSpaceStyle(scafacos,Scafacos)
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#define LMP_SCAFACOS_H
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#include "kspace.h"
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#include "fcs.h"
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//#include "fcs.h"
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namespace LAMMPS_NS {
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@ -35,7 +35,7 @@ class Scafacos : public KSpace {
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int modify_param(int, char **);
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double memory_usage();
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private:
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private:
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int me;
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char *method;
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@ -46,20 +46,19 @@ class Scafacos : public KSpace {
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int fmm_tuning_flag;
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FCS fcs; // ScaFaCoS handle
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FCSResult result; // result for each ScaFaCoS call
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void* fcs; // ScaFaCoS handle
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// simulation state: box, natoms
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// so ScaFaCoS can detect if changes, e.g. for NPT
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fcs_float old_box_x[3],old_box_y[3],old_box_z[3];
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fcs_float old_origin[3];
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fcs_int old_periodicity[3];
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fcs_int old_natoms;
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double old_box_x[3],old_box_y[3],old_box_z[3];
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double old_origin[3];
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int old_periodicity[3];
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int old_natoms;
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fcs_float virial_int[9];
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double virial_int[9];
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void check_result(FCSResult);
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void check_result(void*);
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void setup_handle();
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bool box_has_changed();
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};
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