Unverified Commit bb8f6e94 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
Browse files

Merge pull request #2113 from rbberger/tokenizer 

Refactoring to reduce strtok usage
parents 814082a2 2b960d94

potentials/ffield.comb

+3 −3
Original line number Diff line number Diff line
@@ -19,13 +19,13 @@ 
# 27 entries for a system containing three elements A, B and C

# These entries are in LAMMPS "metal" units

#

Hf Hf Hf 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.85 0.20 2.069563 2.069563 707.53 707.53 0 0 0.008 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12  0

Hf Hf Hf 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.85 0.20 2.069563 2.069563 707.53 707.53 0 0 0.008 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.139520 0 0.009410 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12  0

Ti Ti Ti 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.43 0.05 2.082408 2.082408 546.386 546.386 0 0 0.0084 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 2.46820415900968 0 0.151351003255176 0 0.873685 0.392632 0.392632 1.78349 1.78349 12  0

O O O 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.8 0.2 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12  0

Cu Cu Cu 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 3.0 0.05 2.794608 2.794608 952.693 952.693 0.077 0.0095 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12  0

Si Si Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.90 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12  0

Zr Zr Zr 1 0 1 0 1 0 0.929 0.929 39.9454 39.9454 3.8 0.31 1.857 1.857 382.6 382.6 0 0 0 0 0 0 1 1 1 1 -4 4 1.64 -1.5 -4 4 1.64 -1.5 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12  0

U U U 1 0 1 0 4.346966 0.77617 0.832 0.832 162.6 162.6 3.9 0.15 1.835 1.835 795.6 795.6 0 0 0 0 0 0 1 1 1 1 -4 4 2 -2 -4 4 2 -2 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12  0

Zr Zr Zr 1 0 1 0 1 0 0.929 0.929 39.9454 39.9454 3.8 0.31 1.857 1.857 382.6 382.6 0 0 0 0 0 0 1 1 1 1 -4 4 1.64 -1.5 -4 4 1.64 -1.5 0 3.139520 0 0.009410 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12  0

U U U 1 0 1 0 4.346966 0.77617 0.832 0.832 162.6 162.6 3.9 0.15 1.835 1.835 795.6 795.6 0 0 0 0 0 0 1 1 1 1 -4 4 2 -2 -4 4 2 -2 0 3.139520 0 0.009410 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12  0

#                                               

Si O O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 109.47 0.3122 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0

O Si Si 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 143.73 2.6 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0

src/GPU/pair_eam_alloy_gpu.cpp

+93 −75
Original line number Diff line number Diff line
@@ -31,11 +31,11 @@ 
#include "domain.h"

#include "utils.h"

#include "suffix.h"

#include "tokenizer.h"

#include "potential_file_reader.h"



using namespace LAMMPS_NS;



#define MAXLINE 1024



// External functions from cuda library for atom decomposition



int eam_alloy_gpu_init(const int ntypes, double host_cutforcesq,
@@ -369,94 +369,112 @@ void PairEAMAlloyGPU::read_file(char *filename) 
{

  Setfl *file = setfl;



  // open potential file

  // read potential file

  if(comm->me == 0) {

    PotentialFileReader reader(lmp, filename, "EAM");



  int me = comm->me;

  FILE *fptr;

  char line[MAXLINE];

    try {

      char * line = nullptr;



  if (me == 0) {

    fptr = fopen(filename,"r");

    if (fptr == NULL) {

      char str[128];

      snprintf(str,128,"Cannot open EAM potential file %s",filename);

      error->one(FLERR,str);

    }

  }

      reader.skip_line();

      reader.skip_line();

      reader.skip_line();



  // read and broadcast header

      // extract element names from nelements line

      line = reader.next_line(1);

      ValueTokenizer values(line);

      file->nelements = values.next_int();



  int n;

  if (me == 0) {

    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);

    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);

    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);

    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);

    n = strlen(line) + 1;

      if (values.count() != file->nelements + 1)

        error->one(FLERR,"Incorrect element names in EAM potential file");



      file->elements = new char*[file->nelements];

      for (int i = 0; i < file->nelements; i++) {

        const std::string word = values.next_string();

        const int n = word.length() + 1;

        file->elements[i] = new char[n];

        strcpy(file->elements[i], word.c_str());

      }

  MPI_Bcast(&n,1,MPI_INT,0,world);

  MPI_Bcast(line,n,MPI_CHAR,0,world);



  sscanf(line,"%d",&file->nelements);

  int nwords = atom->count_words(line);

  if (nwords != file->nelements + 1)

    error->all(FLERR,"Incorrect element names in EAM potential file");

      //



  char **words = new char*[file->nelements+1];

  nwords = 0;

  strtok(line," \t\n\r\f");

  while ( (words[nwords++] = strtok(NULL," \t\n\r\f")) ) continue;

      line = reader.next_line(5);

      values = ValueTokenizer(line);

      file->nrho = values.next_int();

      file->drho = values.next_double();

      file->nr   = values.next_int();

      file->dr   = values.next_double();

      file->cut  = values.next_double();



      if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0))

        error->one(FLERR,"Invalid EAM potential file");



      memory->create(file->mass, file->nelements, "pair:mass");

      memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho");

      memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor");

      memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");



  file->elements = new char*[file->nelements];

      for (int i = 0; i < file->nelements; i++) {

    n = strlen(words[i]) + 1;

    file->elements[i] = new char[n];

    strcpy(file->elements[i],words[i]);

        line = reader.next_line(2);

        values = ValueTokenizer(line);

        values.next_int(); // ignore

        file->mass[i] = values.next_double();



        reader.next_dvector(file->nrho, &file->frho[i][1]);

        reader.next_dvector(file->nr, &file->rhor[i][1]);

      }

  delete [] words;



  if (me == 0) {

    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);

    sscanf(line,"%d %lg %d %lg %lg",

           &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);

      for (int i = 0; i < file->nelements; i++) {

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

          reader.next_dvector(file->nr, &file->z2r[i][j][1]);

        }

      }

    } catch (TokenizerException & e) {

      error->one(FLERR, e.what());

    }

  }



  // broadcast potential information

  MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world);



  MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world);

  MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world);

  MPI_Bcast(&file->nr, 1, MPI_INT, 0, world);

  MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world);

  MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world);



  file->mass = new double[file->nelements];

  // allocate memory on other procs

  if (comm->me != 0) {

    file->elements = new char*[file->nelements];

    for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr;

    memory->create(file->mass, file->nelements, "pair:mass");

    memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho");

    memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor");

  memory->create(file->z2r,file->nelements,file->nelements,file->nr+1,

                 "pair:z2r");

    memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");

  }



  int i,j,tmp;

  for (i = 0; i < file->nelements; i++) {

    if (me == 0) {

      utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);

      sscanf(line,"%d %lg",&tmp,&file->mass[i]);

  // broadcast file->elements string array

  for (int i = 0; i < file->nelements; i++) {

    int n;

    if (comm->me == 0) n = strlen(file->elements[i]) + 1;

    MPI_Bcast(&n, 1, MPI_INT, 0, world);

    if (comm->me != 0) file->elements[i] = new char[n];

    MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world);

  }

    MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world);



    if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]);

  // broadcast file->mass, frho, rhor

  for (int i = 0; i < file->nelements; i++) {

    MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world);

    MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world);

    if (me == 0) grab(fptr,file->nr,&file->rhor[i][1]);

    MPI_Bcast(&file->rhor[i][1], file->nr, MPI_DOUBLE, 0, world);

  }



  for (i = 0; i < file->nelements; i++)

    for (j = 0; j <= i; j++) {

      if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]);

  // broadcast file->z2r

  for (int i = 0; i < file->nelements; i++) {

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

      MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world);

    }



  // close the potential file



  if (me == 0) fclose(fptr);

  }

}



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

src/GPU/pair_eam_fs_gpu.cpp

+98 −78
Original line number Diff line number Diff line
@@ -30,11 +30,12 @@ 
#include "gpu_extra.h"

#include "domain.h"

#include "suffix.h"

#include "utils.h"

#include "tokenizer.h"

#include "potential_file_reader.h"



using namespace LAMMPS_NS;



#define MAXLINE 1024



// External functions from cuda library for atom decomposition



int eam_fs_gpu_init(const int ntypes, double host_cutforcesq,
@@ -368,99 +369,118 @@ void PairEAMFSGPU::read_file(char *filename) 
{

  Fs *file = fs;



  // open potential file

  // read potential file

  if(comm->me == 0) {

    PotentialFileReader reader(lmp, filename, "EAM");



  int me = comm->me;

  FILE *fptr;

  char line[MAXLINE];

    try {

      char * line = nullptr;



  if (me == 0) {

    fptr = force->open_potential(filename);

    if (fptr == NULL) {

      char str[128];

      snprintf(str,128,"Cannot open EAM potential file %s",filename);

      error->one(FLERR,str);

    }

  }

      reader.skip_line();

      reader.skip_line();

      reader.skip_line();



  // read and broadcast header

      // extract element names from nelements line

      line = reader.next_line(1);

      ValueTokenizer values(line);

      file->nelements = values.next_int();



  int n;

  if (me == 0) {

    fgets(line,MAXLINE,fptr);

    fgets(line,MAXLINE,fptr);

    fgets(line,MAXLINE,fptr);

    fgets(line,MAXLINE,fptr);

    n = strlen(line) + 1;

      if (values.count() != file->nelements + 1)

        error->one(FLERR,"Incorrect element names in EAM potential file");



      file->elements = new char*[file->nelements];

      for (int i = 0; i < file->nelements; i++) {

        const std::string word = values.next_string();

        const int n = word.length() + 1;

        file->elements[i] = new char[n];

        strcpy(file->elements[i], word.c_str());

      }

  MPI_Bcast(&n,1,MPI_INT,0,world);

  MPI_Bcast(line,n,MPI_CHAR,0,world);



  sscanf(line,"%d",&file->nelements);

  int nwords = atom->count_words(line);

  if (nwords != file->nelements + 1)

    error->all(FLERR,"Incorrect element names in EAM potential file");

      //



  char **words = new char*[file->nelements+1];

  nwords = 0;

  strtok(line," \t\n\r\f");

  while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;

      line = reader.next_line(5);

      values = ValueTokenizer(line);

      file->nrho = values.next_int();

      file->drho = values.next_double();

      file->nr   = values.next_int();

      file->dr   = values.next_double();

      file->cut  = values.next_double();



      if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0))

        error->one(FLERR,"Invalid EAM potential file");



      memory->create(file->mass, file->nelements, "pair:mass");

      memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho");

      memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor");

      memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");



  file->elements = new char*[file->nelements];

      for (int i = 0; i < file->nelements; i++) {

    n = strlen(words[i]) + 1;

    file->elements[i] = new char[n];

    strcpy(file->elements[i],words[i]);

        line = reader.next_line(2);

        values = ValueTokenizer(line);

        values.next_int(); // ignore

        file->mass[i] = values.next_double();



        reader.next_dvector(file->nrho, &file->frho[i][1]);



        for (int j = 0; j < file->nelements; j++) {

          reader.next_dvector(file->nr, &file->rhor[i][j][1]);

        }

      }

  delete [] words;



  if (me == 0) {

    fgets(line,MAXLINE,fptr);

    sscanf(line,"%d %lg %d %lg %lg",

           &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);

      for (int i = 0; i < file->nelements; i++) {

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

          reader.next_dvector(file->nr, &file->z2r[i][j][1]);

        }

      }

    } catch (TokenizerException & e) {

      error->one(FLERR, e.what());

    }

  }



  // broadcast potential information

  MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world);



  MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world);

  MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world);

  MPI_Bcast(&file->nr, 1, MPI_INT, 0, world);

  MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world);

  MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world);



  file->mass = new double[file->nelements];

  memory->create(file->frho,file->nelements,file->nrho+1,

                                              "pair:frho");

  memory->create(file->rhor,file->nelements,file->nelements,

                 file->nr+1,"pair:rhor");

  memory->create(file->z2r,file->nelements,file->nelements,

                 file->nr+1,"pair:z2r");

  // allocate memory on other procs

  if (comm->me != 0) {

    file->elements = new char*[file->nelements];

    for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr;

    memory->create(file->mass, file->nelements, "pair:mass");

    memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho");

    memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor");

    memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");

  }



  int i,j,tmp;

  for (i = 0; i < file->nelements; i++) {

    if (me == 0) {

      fgets(line,MAXLINE,fptr);

      sscanf(line,"%d %lg",&tmp,&file->mass[i]);

  // broadcast file->elements string array

  for (int i = 0; i < file->nelements; i++) {

    int n;

    if (comm->me == 0) n = strlen(file->elements[i]) + 1;

    MPI_Bcast(&n, 1, MPI_INT, 0, world);

    if (comm->me != 0) file->elements[i] = new char[n];

    MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world);

  }

    MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world);



    if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]);

  // broadcast file->mass, frho, rhor

  for (int i = 0; i < file->nelements; i++) {

    MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world);

    MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world);



    for (j = 0; j < file->nelements; j++) {

      if (me == 0) grab(fptr,file->nr,&file->rhor[i][j][1]);

    for (int j = 0; j < file->nelements; j++) {

      MPI_Bcast(&file->rhor[i][j][1], file->nr, MPI_DOUBLE, 0, world);

    }

  }



  for (i = 0; i < file->nelements; i++)

    for (j = 0; j <= i; j++) {

      if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]);

  // broadcast file->z2r

  for (int i = 0; i < file->nelements; i++) {

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

      MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world);

    }



  // close the potential file



  if (me == 0) fclose(fptr);

  }

}



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

src/KOKKOS/pair_eam_alloy_kokkos.cpp

+94 −75
Original line number Diff line number Diff line
@@ -29,11 +29,12 @@ 
#include "memory_kokkos.h"

#include "error.h"

#include "atom_masks.h"

#include "utils.h"

#include "tokenizer.h"

#include "potential_file_reader.h"



using namespace LAMMPS_NS;



#define MAXLINE 1024



// Cannot use virtual inheritance on the GPU, so must duplicate code



/* ---------------------------------------------------------------------- */
@@ -982,94 +983,112 @@ void PairEAMAlloyKokkos<DeviceType>::read_file(char *filename) 
{

  Setfl *file = setfl;



  // open potential file

  // read potential file

  if(comm->me == 0) {

    PotentialFileReader reader(lmp, filename, "EAM");



  int me = comm->me;

  FILE *fptr;

  char line[MAXLINE];

    try {

      char * line = nullptr;



  if (me == 0) {

    fptr = force->open_potential(filename);

    if (fptr == NULL) {

      char str[128];

      snprintf(str,128,"Cannot open EAM potential file %s",filename);

      error->one(FLERR,str);

    }

  }

      reader.skip_line();

      reader.skip_line();

      reader.skip_line();



  // read and broadcast header

      // extract element names from nelements line

      line = reader.next_line(1);

      ValueTokenizer values(line);

      file->nelements = values.next_int();



  int n;

  if (me == 0) {

    fgets(line,MAXLINE,fptr);

    fgets(line,MAXLINE,fptr);

    fgets(line,MAXLINE,fptr);

    fgets(line,MAXLINE,fptr);

    n = strlen(line) + 1;

      if (values.count() != file->nelements + 1)

        error->one(FLERR,"Incorrect element names in EAM potential file");



      file->elements = new char*[file->nelements];

      for (int i = 0; i < file->nelements; i++) {

        const std::string word = values.next_string();

        const int n = word.length() + 1;

        file->elements[i] = new char[n];

        strcpy(file->elements[i], word.c_str());

      }

  MPI_Bcast(&n,1,MPI_INT,0,world);

  MPI_Bcast(line,n,MPI_CHAR,0,world);



  sscanf(line,"%d",&file->nelements);

  int nwords = atom->count_words(line);

  if (nwords != file->nelements + 1)

    error->all(FLERR,"Incorrect element names in EAM potential file");

      //



  char **words = new char*[file->nelements+1];

  nwords = 0;

  strtok(line," \t\n\r\f");

  while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;

      line = reader.next_line(5);

      values = ValueTokenizer(line);

      file->nrho = values.next_int();

      file->drho = values.next_double();

      file->nr   = values.next_int();

      file->dr   = values.next_double();

      file->cut  = values.next_double();



      if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0))

        error->one(FLERR,"Invalid EAM potential file");



      memory->create(file->mass, file->nelements, "pair:mass");

      memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho");

      memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor");

      memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");



  file->elements = new char*[file->nelements];

      for (int i = 0; i < file->nelements; i++) {

    n = strlen(words[i]) + 1;

    file->elements[i] = new char[n];

    strcpy(file->elements[i],words[i]);

        line = reader.next_line(2);

        values = ValueTokenizer(line);

        values.next_int(); // ignore

        file->mass[i] = values.next_double();



        reader.next_dvector(file->nrho, &file->frho[i][1]);

        reader.next_dvector(file->nr, &file->rhor[i][1]);

      }

  delete [] words;



  if (me == 0) {

    fgets(line,MAXLINE,fptr);

    sscanf(line,"%d %lg %d %lg %lg",

           &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);

      for (int i = 0; i < file->nelements; i++) {

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

          reader.next_dvector(file->nr, &file->z2r[i][j][1]);

        }

      }

    } catch (TokenizerException & e) {

      error->one(FLERR, e.what());

    }

  }



  // broadcast potential information

  MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world);



  MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world);

  MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world);

  MPI_Bcast(&file->nr, 1, MPI_INT, 0, world);

  MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world);

  MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world);



  file->mass = new double[file->nelements];

  // allocate memory on other procs

  if (comm->me != 0) {

    file->elements = new char*[file->nelements];

    for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr;

    memory->create(file->mass, file->nelements, "pair:mass");

    memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho");

    memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor");

  memory->create(file->z2r,file->nelements,file->nelements,file->nr+1,

                 "pair:z2r");

    memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");

  }



  int i,j,tmp;

  for (i = 0; i < file->nelements; i++) {

    if (me == 0) {

      fgets(line,MAXLINE,fptr);

      sscanf(line,"%d %lg",&tmp,&file->mass[i]);

  // broadcast file->elements string array

  for (int i = 0; i < file->nelements; i++) {

    int n;

    if (comm->me == 0) n = strlen(file->elements[i]) + 1;

    MPI_Bcast(&n, 1, MPI_INT, 0, world);

    if (comm->me != 0) file->elements[i] = new char[n];

    MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world);

  }

    MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world);



    if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]);

  // broadcast file->mass, frho, rhor

  for (int i = 0; i < file->nelements; i++) {

    MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world);

    MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world);

    if (me == 0) grab(fptr,file->nr,&file->rhor[i][1]);

    MPI_Bcast(&file->rhor[i][1], file->nr, MPI_DOUBLE, 0, world);

  }



  for (i = 0; i < file->nelements; i++)

    for (j = 0; j <= i; j++) {

      if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]);

  // broadcast file->z2r

  for (int i = 0; i < file->nelements; i++) {

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

      MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world);

    }



  // close the potential file



  if (me == 0) fclose(fptr);

  }

}



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

src/KOKKOS/pair_eam_fs_kokkos.cpp

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