Commit 01fe3569 authored by Rene Halver's avatar Rene Halver
Browse files

first version of scafacos.h without the inclusion of the ScaFaCoS header

parent fd56124a

src/USER-SCAFACOS/scafacos.cpp

+46 −37
Original line number Diff line number Diff line
@@ -90,7 +90,7 @@ Scafacos::~Scafacos() 
  memory->destroy(efield);



  // clean up of the ScaFaCoS handle and internal arrays

  fcs_destroy(fcs);

  fcs_destroy((FCS)fcs);

}



/* ---------------------------------------------------------------------- */
@@ -112,20 +112,24 @@ void Scafacos::init() 
  if (domain->triclinic)

    error->all(FLERR,"Cannot use ScaFaCoS with triclinic domain yet");



  if (atom->natoms > INT_MAX && sizeof(fcs_int) != 8)

  if (atom->natoms > INT_MAX && sizeof(int) != 8)

    error->all(FLERR,"Scafacos atom count exceeds 2B");



  if (atom->molecular > 0) 

    error->all(FLERR,

               "Cannot use Scafacos with molecular charged systems yet");



  FCSResult result;



  // one-time initialization of ScaFaCoS



  qqrd2e = force->qqrd2e;



  if (!initialized) {

    result = fcs_init(&fcs,method,world);

    check_result(result);

    printf("DEBUG: %p\n",&fcs);

    result = fcs_init((FCS*)&fcs,method,world);

    check_result((void*)&result);

    printf("DEBUG: %p\n",&fcs);



    setup_handle();
@@ -136,8 +140,8 @@ void Scafacos::init() 
         strcmp(method,"p2nfft") == 0 ||

         strcmp(method,"ewald") == 0)

    {

      result = fcs_set_tolerance(fcs,tolerance_type,tolerance);

      check_result(result);

      result = fcs_set_tolerance((FCS)fcs,tolerance_type,tolerance);

      check_result((void*)&result);

    }



    double **x = atom->x;
@@ -147,9 +151,9 @@ void Scafacos::init() 
    if (strcmp(method,"fmm") == 0)

    {

      if (fmm_tuning_flag == 1)

        fcs_fmm_set_internal_tuning(fcs,FCS_FMM_INHOMOGENOUS_SYSTEM);

        fcs_fmm_set_internal_tuning((FCS)fcs,FCS_FMM_INHOMOGENOUS_SYSTEM);

      else

        fcs_fmm_set_internal_tuning(fcs,FCS_FMM_HOMOGENOUS_SYSTEM);

        fcs_fmm_set_internal_tuning((FCS)fcs,FCS_FMM_HOMOGENOUS_SYSTEM);

    }



    // for the FMM at least one particle is required per process
@@ -158,15 +162,15 @@ void Scafacos::init() 
      int empty = (nlocal==0)?1:0;

      MPI_Allreduce(MPI_IN_PLACE,&empty,1,MPI_INT,MPI_SUM,world);

      if (empty > 0)

        fcs_set_redistribute(fcs,1);

        fcs_set_redistribute((FCS)fcs,1);

      else

        fcs_set_redistribute(fcs,0);

        fcs_set_redistribute((FCS)fcs,0);

    }



    result = fcs_tune(fcs,nlocal,&x[0][0],q);

    check_result(result);

    result = fcs_tune((FCS)fcs,nlocal,&x[0][0],q);

    check_result((void*)&result);

    // more useful here, since the parameters should be tuned now 

    if (me == 0) fcs_print_parameters(fcs);

    if (me == 0) fcs_print_parameters((FCS)fcs);

  }



  initialized = 1;
@@ -181,6 +185,7 @@ void Scafacos::compute(int eflag, int vflag) 
  int nlocal = atom->nlocal;



  const double qscale = qqrd2e;

  FCSResult result;



  // for the FMM at least one particle is required per process

  if (strcmp(method,"fmm"))
@@ -188,9 +193,9 @@ void Scafacos::compute(int eflag, int vflag) 
    int empty = (nlocal==0)?1:0;

    MPI_Allreduce(MPI_IN_PLACE,&empty,1,MPI_INT,MPI_SUM,world);

    if (empty > 0)

      fcs_set_redistribute(fcs,1);

      fcs_set_redistribute((FCS)fcs,1);

    else

      fcs_set_redistribute(fcs,0);

      fcs_set_redistribute((FCS)fcs,0);

  }



  if (eflag || vflag) ev_setup(eflag,vflag);
@@ -214,7 +219,7 @@ void Scafacos::compute(int eflag, int vflag) 


  if (vflag_global)

  {

    fcs_set_compute_virial(fcs,1);

    fcs_set_compute_virial((FCS)fcs,1);

    //if (strcmp(method,"p3m") == 0)

    //  error->all(FLERR,"ScaFaCoS p3m does not support computation of virial");

  }
@@ -223,8 +228,8 @@ void Scafacos::compute(int eflag, int vflag) 
  memcpy(xpbc,&x[0][0],3*nlocal*sizeof(double));





  int j = 0;

  if (domain->xperiodic || domain -> yperiodic || domain -> zperiodic){

  int j = 0;

    for (int i = 0; i < nlocal; i++) {

      domain->remap(&xpbc[j]);

      j += 3;
@@ -234,20 +239,20 @@ void Scafacos::compute(int eflag, int vflag) 


  if (box_has_changed()) {

    setup_handle();

    result = fcs_tune(fcs,nlocal,xpbc,q);

    check_result(result);

    result = fcs_tune((FCS)fcs,nlocal,xpbc,q);

    check_result((void*)&result);

  }



  // invoke ScaFaCoS solver



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

  check_result(result);

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

  check_result((void*)&result);



  // extract virial



  if (vflag_global)

  {

    fcs_get_virial(fcs,virial_int);

    fcs_get_virial((FCS)fcs,virial_int);

    virial[0] = virial_int[0];

    virial[1] = virial_int[1];

    virial[2] = virial_int[2];
@@ -380,6 +385,8 @@ double Scafacos::memory_usage() 


void Scafacos::setup_handle()

{

  FCSResult result;



  // store simulation box params



  // setup periodicity
@@ -404,23 +411,23 @@ void Scafacos::setup_handle() 
  old_natoms = atom->natoms;



  // store parameters to ScaFaCoS handle

  result = fcs_set_box_a(fcs,old_box_x);

  check_result(result);

  result = fcs_set_box_a((FCS)fcs,old_box_x);

  check_result((void*)&result);



  result = fcs_set_box_b(fcs,old_box_y);

  check_result(result);

  result = fcs_set_box_b((FCS)fcs,old_box_y);

  check_result((void*)&result);



  result = fcs_set_box_c(fcs,old_box_z);

  check_result(result);

  result = fcs_set_box_c((FCS)fcs,old_box_z);

  check_result((void*)&result);



  result = fcs_set_box_origin(fcs,old_origin);

  check_result(result);

  result = fcs_set_box_origin((FCS)fcs,old_origin);

  check_result((void*)&result);



  result = fcs_set_periodicity(fcs,old_periodicity);

  check_result(result);

  result = fcs_set_periodicity((FCS)fcs,old_periodicity);

  check_result((void*)&result);



  result = fcs_set_total_particles(fcs,old_natoms);

  check_result(result);

  result = fcs_set_total_particles((FCS)fcs,old_natoms);

  check_result((void*)&result);



  // allow ScaFaCoS to calculate the near field computations for now

  // TODO: allow the delegation of the near field computations
@@ -428,8 +435,8 @@ void Scafacos::setup_handle() 
  //       (near_field_flag = 1 -> enables the internal near field calcs

  //                          0 -> disables the internal near field calcs

  int near_field_flag = 1;

  result = fcs_set_near_field_flag(fcs,near_field_flag);

  check_result(result);

  result = fcs_set_near_field_flag((FCS)fcs,near_field_flag);

  check_result((void*)&result);

}



/* ----------------------------------------------------------------------
@@ -460,8 +467,10 @@ bool Scafacos::box_has_changed() 
   check ScaFaCoS result for error condition

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



void Scafacos::check_result(FCSResult result) 

void Scafacos::check_result(void* result_p) 

{

  FCSResult result = *(FCSResult*)result_p;



  if (!result) return;



  std::stringstream ss;

src/USER-SCAFACOS/scafacos.h

+9 −10
Original line number Diff line number Diff line
@@ -21,7 +21,7 @@ KSpaceStyle(scafacos,Scafacos) 
#define LMP_SCAFACOS_H



#include "kspace.h"

#include "fcs.h"

//#include "fcs.h"



namespace LAMMPS_NS {
@@ -46,20 +46,19 @@ class Scafacos : public KSpace { 


  int fmm_tuning_flag;



  FCS fcs;                // ScaFaCoS handle

  FCSResult result;       // result for each ScaFaCoS call

  void* fcs;                // ScaFaCoS handle



  // simulation state: box, natoms

  // so ScaFaCoS can detect if changes, e.g. for NPT



  fcs_float old_box_x[3],old_box_y[3],old_box_z[3];

  fcs_float old_origin[3];

  fcs_int old_periodicity[3];

  fcs_int old_natoms;

  double old_box_x[3],old_box_y[3],old_box_z[3];

  double old_origin[3];

  int old_periodicity[3];

  int old_natoms;



  fcs_float virial_int[9];

  double virial_int[9];



  void check_result(FCSResult);

  void check_result(void*);

  void setup_handle();

  bool box_has_changed();

};

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