Commit 7f20afe1 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

convert from using fix property/atom to using fix store 

(cherry picked from commit 280aef55d2b7d8dbe4878247075f8c5aad94b73e)
parent 7e0dc7a7

src/balance.cpp

+34 −60
Original line number Diff line number Diff line
@@ -36,6 +36,8 @@ 
#include "imbalance_neigh.h"

#include "imbalance_var.h"



#include "fix_store.h"



using namespace LAMMPS_NS;



enum{XYZ,SHIFT,BISECTION};
@@ -43,8 +45,6 @@ enum{NONE,UNIFORM,USER}; 
enum{X,Y,Z};

enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED};    // several files



const char * const Balance::bal_id = (const char * const) "BALANCE_WEIGHTS";



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



Balance::Balance(LAMMPS *lmp) : Pointers(lmp)
@@ -65,6 +65,7 @@ Balance::Balance(LAMMPS *lmp) : Pointers(lmp) 


  nimbalance = 0;

  imbalance = NULL;

  imb_fix = NULL;

}



/* ---------------------------------------------------------------------- */
@@ -94,8 +95,8 @@ Balance::~Balance() 
  for (int i; i < nimbalance; ++i)

    delete imbalance[i];

  delete [] imbalance;

  int ifix = modify->find_fix(bal_id);

  if (ifix >= 0) modify->delete_fix(bal_id);

  if (imb_fix) modify->delete_fix(imb_fix->id);

  imb_fix = NULL;



  if (fp) fclose(fp);

}
@@ -216,6 +217,7 @@ void Balance::command(int narg, char **arg) 
  if (nimbalance) imbalance = new Imbalance*[nimbalance];



  nimbalance = outflag = 0;

  imb_fix = NULL;

  while (iarg < narg) {

    if (strcmp(arg[iarg],"out") == 0) {

      if (iarg+2 > narg) error->all(FLERR,"Illegal balance command");
@@ -303,29 +305,22 @@ void Balance::command(int narg, char **arg) 
  if (domain->triclinic) domain->lamda2x(atom->nlocal);



  // compute and apply imbalance weights for local atoms

  int iweight = -1;

  if (nimbalance > 0) {

    int dflag = 0;

    iweight = atom->find_custom(bal_id,dflag);



    // add fix property/atom, for storing weights with atoms, if needed.

    if (iweight < 0 || dflag != 1) {

      char *fixargs[4];

      char *val_id = new char[strlen(bal_id)+3];

      strcpy(val_id,"d_");

      strcat(val_id,bal_id);

    char *fixargs[6];



      fixargs[0] = (char *)bal_id;

    fixargs[0] = (char *) "IMBALANCE_WEIGHTS";

    fixargs[1] = (char *) "all";

      fixargs[2] = (char *)"property/atom";

      fixargs[3] = val_id;

    fixargs[2] = (char *) "STORE";

    fixargs[3] = (char *) "peratom";

    fixargs[4] = (char *) "1";

    fixargs[5] = (char *) "1";



      modify->add_fix(4,fixargs);

      iweight = atom->find_custom(bal_id,dflag);

      delete[] val_id;

    }

    modify->add_fix(6,fixargs);

    imb_fix = (FixStore *) modify->fix[modify->nfix-1];



    double * const weight = atom->dvector[iweight];

    double * const weight = imb_fix->vstore;

    for (int i = 0; i < atom->nlocal; ++i)

      weight[i] = 1.0;

    for (int n = 0; n < nimbalance; ++n)
@@ -435,19 +430,6 @@ void Balance::command(int narg, char **arg) 
    error->all(FLERR,str);

  }



  // recompute and apply imbalance weights for local atoms



  if (nimbalance > 0) {

    int i;

    const int nlocal = atom->nlocal;

    double * const weight = atom->dvector[iweight];



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

      weight[i] = 1.0;

    for (i = 0; i < nimbalance; ++i)

      imbalance[i]->compute(weight);

  }



  // imbfinal = final imbalance based on final (weighted) nlocal



  int maxfinal;
@@ -518,22 +500,20 @@ void Balance::command(int narg, char **arg) 
double Balance::imbalance_nlocal(int &maxcost)

{

  // Compute the cost function of local atoms

  const int nlocal = atom->nlocal;

  int intcost, sumcost;

  intcost = sumcost = maxcost = 0;



  if (imb_fix) {

    const double * const weight = imb_fix->vstore;

    double cost = 0.0;

  int dflag = 0;

  int iweight = atom->find_custom(bal_id,dflag);



  if (iweight < 0 || dflag != 1) {

    cost = atom->nlocal;

  } else {

    const double * const weight = atom->dvector[iweight];

    const int nlocal = atom->nlocal;

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

      cost += weight[i];

  }



  int intcost = (int)cost;

  int sumcost = maxcost = 0;

    intcost = (int)cost;

  } else {

    intcost = nlocal;

  }



  MPI_Allreduce(&intcost,&maxcost,1,MPI_INT,MPI_MAX,world);

  MPI_Allreduce(&intcost,&sumcost,1,MPI_INT,MPI_SUM,world);
@@ -648,10 +628,7 @@ int *Balance::bisection(int sortflag) 


  // Use pre-computed weights for each atom, if available



  int dflag = 0;

  int iweight = atom->find_custom(bal_id,dflag);

  double * const weight =

    (iweight < 0 || dflag != 1) ? NULL : atom->dvector[iweight];

  double * const weight = (imb_fix) ? imb_fix->vstore : NULL;



  // invoke RCB

  // then invert() to create list of proc assignements for my atoms
@@ -806,24 +783,21 @@ int Balance::shift() 


    // intial count and sum



    int dflag = 0;

    int iweight = atom->find_custom(bal_id,dflag);

    const double * const weight =

      (iweight < 0 || dflag != 1) ? NULL : atom->dvector[iweight];

    double cost = 0.0;

    const double * const weight = (imb_fix) ? imb_fix->vstore : NULL;

    int intcost, totalcost;



    np = procgrid[bdim[idim]];

    tally(bdim[idim],np,split,weight);



    if (weight) {

      double cost = 0.0;

      for (int i=0; i < atom->nlocal; ++i)

        cost += weight[i];

      intcost = (int) cost;

    } else {

      cost = atom->nlocal;

      intcost = atom->nlocal;

    }



    int intcost = (int)cost;

    int totalcost;

    MPI_Allreduce(&intcost,&totalcost,1,MPI_INT,MPI_SUM,world);



    // target[i] = desired sum at split I

src/balance.h

+6 −2
Original line number Diff line number Diff line
@@ -26,8 +26,9 @@ CommandStyle(balance,Balance) 
namespace LAMMPS_NS {



class Balance : protected Pointers {

  friend class FixBalance;



 public:

  class RCB *rcb;



  Balance(class LAMMPS *);

  ~Balance();
@@ -38,7 +39,9 @@ class Balance : protected Pointers { 
  double imbalance_nlocal(int &);

  void dumpout(bigint, FILE *);



  static const char * const bal_id; // name of custom atom property for weights

 protected:

  class RCB *rcb;

  void set_imb_fix(class FixStore *fix) { imb_fix = fix; };



 private:

  int me,nprocs;
@@ -69,6 +72,7 @@ class Balance : protected Pointers { 


  int nimbalance;              // number of imbalance weight computes

  class Imbalance **imbalance; // list of imbalance compute classes

  class FixStore *imb_fix;     // fix for storing per-atom weights



  int outflag;                 // for output of balance results to file

  FILE *fp;

src/fix_balance.cpp

+42 −42
Original line number Diff line number Diff line
@@ -32,6 +32,8 @@ 
#include "imbalance_neigh.h"

#include "imbalance_var.h"



#include "fix_store.h"



using namespace LAMMPS_NS;

using namespace FixConst;
@@ -97,7 +99,7 @@ FixBalance::FixBalance(LAMMPS *lmp, int narg, char **arg) : 
  int outarg = 0;

  fp = NULL;

  nimbalance = 0;

  imb_id = NULL;

  imb_fix = NULL;



  while (iarg < narg) {

    if (strcmp(arg[iarg],"out") == 0) {
@@ -179,15 +181,19 @@ FixBalance::FixBalance(LAMMPS *lmp, int narg, char **arg) : 


FixBalance::~FixBalance()

{

  if (fp) fclose(fp);

  delete balance;

  delete irregular;



  for (int i = 0; i < nimbalance; ++i)

    delete imbalance[i];

  delete[] imbalance;

  if (imb_id) modify->delete_fix(imb_id);

  delete [] imb_id;



  if (imb_fix && (modify->nfix > 0)) {

    modify->delete_fix(imb_fix->id);

    imb_fix = NULL;

    balance->set_imb_fix(NULL);

  }



  delete balance;

  delete irregular;

  if (fp) fclose(fp);

}



/* ---------------------------------------------------------------------- */
@@ -202,38 +208,38 @@ int FixBalance::setmask() 


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



void FixBalance::init()

void FixBalance::post_constructor()

{

  if (force->kspace) kspace_flag = 1;

  else kspace_flag = 0;



  // add per atom weight property, if weighted balancing is requested



  if (nimbalance > 0) {

    int dflag = 0;

    int iweight = atom->find_custom(Balance::bal_id,dflag);



    if (iweight < 0 || dflag != 1) {

      char *fixargs[4];

      

      imb_id = new char[strlen(this->id)+strlen(Balance::bal_id)+2];

      char *val_id = new char[strlen(Balance::bal_id)+3];

    char *fixargs[6];

    char *imb_id = new char[strlen(this->id)+19];



    strcpy(imb_id,this->id);

      strcat(imb_id,"_");

      strcat(imb_id,Balance::bal_id);

      strcpy(val_id,"d_");

      strcat(val_id,Balance::bal_id);

    strcat(imb_id,"_IMBALANCE_WEIGHTS");



    fixargs[0] = imb_id;

    fixargs[1] = (char *) "all";

      fixargs[2] = (char *)"property/atom";

      fixargs[3] = val_id;

    fixargs[2] = (char *) "STORE";

    fixargs[3] = (char *) "peratom";

    fixargs[4] = (char *) "1";

    fixargs[5] = (char *) "1";



      modify->add_fix(4,fixargs);

      delete[] val_id;

    modify->add_fix(6,fixargs);

    imb_fix = (FixStore *) modify->fix[modify->nfix-1];

    balance->set_imb_fix(imb_fix);



    delete[] imb_id;

  }

}



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



void FixBalance::init()

{

  if (force->kspace) kspace_flag = 1;

  else kspace_flag = 0;

}



/* ---------------------------------------------------------------------- */
@@ -263,11 +269,8 @@ void FixBalance::setup_pre_exchange() 


  // compute and apply imbalance weights for local atoms



  int iweight = -1;

  if (nimbalance > 0) {

    int dflag = 0;

    iweight = atom->find_custom(Balance::bal_id,dflag);

    double * const weight = atom->dvector[iweight];

    double * const weight = imb_fix->vstore;

    for (int i = 0; i < atom->nlocal; ++i)

      weight[i] = 1.0;

    for (int n = 0; n < nimbalance; ++n)
@@ -304,11 +307,8 @@ void FixBalance::pre_exchange() 


  // compute and apply imbalance weights for local atoms



  int iweight = -1;

  if (nimbalance > 0) {

    int dflag = 0;

    iweight = atom->find_custom(Balance::bal_id,dflag);

    double * const weight = atom->dvector[iweight];

    double * const weight = imb_fix->vstore;

    for (int i = 0; i < atom->nlocal; ++i)

      weight[i] = 1.0;

    for (int n = 0; n < nimbalance; ++n)

src/fix_balance.h

+3 −2
Original line number Diff line number Diff line
@@ -35,6 +35,7 @@ class FixBalance : public Fix { 
  void setup_pre_exchange();

  void pre_exchange();

  void pre_neighbor();

  void post_constructor();

  double compute_scalar();

  double compute_vector(int);

  double memory_usage();
@@ -55,7 +56,7 @@ class FixBalance : public Fix { 


  int nimbalance;               // number of imbalance weight computes

  class Imbalance **imbalance;  // list of imbalance compute classes

  char *imb_id;                 // id of property/atom fix for storing weights

  class FixStore *imb_fix;      // fix for storing per-atom weights



  class Balance *balance;

  class Irregular *irregular;

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