Commit eedc88eb authored by mkanski's avatar mkanski
Browse files

MPI_Abort removed from reax/c/kk + fixed some declarations

parent 88755aef

src/KOKKOS/pair_reaxc_kokkos.cpp

+33 −41
Original line number Diff line number Diff line
@@ -447,23 +447,23 @@ int PairReaxCKokkos<DeviceType>::Init_Lookup_Tables() 
  num_atom_types = atom->ntypes;

  dr = control->nonb_cut / control->tabulate;

  h = (double*)

    smalloc( (control->tabulate+2) * sizeof(double), "lookup:h", world );

    smalloc( control->error_ptr, (control->tabulate+2) * sizeof(double), "lookup:h");

  fh = (double*)

    smalloc( (control->tabulate+2) * sizeof(double), "lookup:fh", world );

    smalloc( control->error_ptr, (control->tabulate+2) * sizeof(double), "lookup:fh");

  fvdw = (double*)

    smalloc( (control->tabulate+2) * sizeof(double), "lookup:fvdw", world );

    smalloc( control->error_ptr, (control->tabulate+2) * sizeof(double), "lookup:fvdw");

  fCEvd = (double*)

    smalloc( (control->tabulate+2) * sizeof(double), "lookup:fCEvd", world );

    smalloc( control->error_ptr, (control->tabulate+2) * sizeof(double), "lookup:fCEvd");

  fele = (double*)

    smalloc( (control->tabulate+2) * sizeof(double), "lookup:fele", world );

    smalloc( control->error_ptr, (control->tabulate+2) * sizeof(double), "lookup:fele");

  fCEclmb = (double*)

    smalloc( (control->tabulate+2) * sizeof(double), "lookup:fCEclmb", world );

    smalloc( control->error_ptr, (control->tabulate+2) * sizeof(double), "lookup:fCEclmb");



  LR = (LR_lookup_table**)

    scalloc( num_atom_types+1, sizeof(LR_lookup_table*), "lookup:LR", world );

    scalloc( control->error_ptr, num_atom_types+1, sizeof(LR_lookup_table*), "lookup:LR");

  for( i = 0; i < num_atom_types+1; ++i )

    LR[i] = (LR_lookup_table*)

      scalloc( num_atom_types+1, sizeof(LR_lookup_table), "lookup:LR[i]", world );

      scalloc( control->error_ptr, num_atom_types+1, sizeof(LR_lookup_table), "lookup:LR[i]");



  for( i = 1; i <= num_atom_types; ++i ) {

    for( j = i; j <= num_atom_types; ++j ) {
@@ -473,22 +473,18 @@ int PairReaxCKokkos<DeviceType>::Init_Lookup_Tables() 
      LR[i][j].dx = dr;

      LR[i][j].inv_dx = control->tabulate / control->nonb_cut;

      LR[i][j].y = (LR_data*)

        smalloc( LR[i][j].n * sizeof(LR_data), "lookup:LR[i,j].y", world );

        smalloc( control->error_ptr, LR[i][j].n * sizeof(LR_data), "lookup:LR[i,j].y");

      LR[i][j].H = (cubic_spline_coef*)

        smalloc( LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].H" ,

                 world );

        smalloc( control->error_ptr, LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].H");

      LR[i][j].vdW = (cubic_spline_coef*)

        smalloc( LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].vdW",

                 world);

        smalloc( control->error_ptr, LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].vdW");

      LR[i][j].CEvd = (cubic_spline_coef*)

        smalloc( LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].CEvd",

                 world);

        smalloc( control->error_ptr, LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].CEvd");

      LR[i][j].ele = (cubic_spline_coef*)

        smalloc( LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].ele",

                 world );

        smalloc( control->error_ptr, LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].ele");

      LR[i][j].CEclmb = (cubic_spline_coef*)

        smalloc( LR[i][j].n*sizeof(cubic_spline_coef),

                 "lookup:LR[i,j].CEclmb", world );

        smalloc( control->error_ptr, LR[i][j].n*sizeof(cubic_spline_coef),

                 "lookup:LR[i,j].CEclmb");



      for( r = 1; r <= control->tabulate; ++r ) {

        LR_vdW_Coulomb(i, j, r * dr, &(LR[i][j].y[r]) );
@@ -512,24 +508,20 @@ int PairReaxCKokkos<DeviceType>::Init_Lookup_Tables() 
      vlast_vdw = fCEvd[r-1];

      vlast_ele = fele[r-1];



      Natural_Cubic_Spline( &h[1], &fh[1],

                            &(LR[i][j].H[1]), control->tabulate+1, world );

      Natural_Cubic_Spline( control->error_ptr, &h[1], &fh[1],

                            &(LR[i][j].H[1]), control->tabulate+1 );



      Complete_Cubic_Spline( &h[1], &fvdw[1], v0_vdw, vlast_vdw,

                             &(LR[i][j].vdW[1]), control->tabulate+1,

                             world );

      Complete_Cubic_Spline( control->error_ptr, &h[1], &fvdw[1], v0_vdw, vlast_vdw,

                             &(LR[i][j].vdW[1]), control->tabulate+1 );



      Natural_Cubic_Spline( &h[1], &fCEvd[1],

                            &(LR[i][j].CEvd[1]), control->tabulate+1,

                            world );

      Natural_Cubic_Spline( control->error_ptr, &h[1], &fCEvd[1],

                            &(LR[i][j].CEvd[1]), control->tabulate+1 );



      Complete_Cubic_Spline( &h[1], &fele[1], v0_ele, vlast_ele,

                             &(LR[i][j].ele[1]), control->tabulate+1,

                             world );

      Complete_Cubic_Spline( control->error_ptr, &h[1], &fele[1], v0_ele, vlast_ele,

                             &(LR[i][j].ele[1]), control->tabulate+1 );



      Natural_Cubic_Spline( &h[1], &fCEclmb[1],

                            &(LR[i][j].CEclmb[1]), control->tabulate+1,

                            world );

      Natural_Cubic_Spline( control->error_ptr, &h[1], &fCEclmb[1],

                            &(LR[i][j].CEclmb[1]), control->tabulate+1 );

    }

  }

  free(h);
@@ -555,16 +547,16 @@ void PairReaxCKokkos<DeviceType>::Deallocate_Lookup_Tables() 
  for( i = 0; i <= ntypes; ++i ) {

    for( j = i; j <= ntypes; ++j )

      if (LR[i][j].n) {

        sfree( LR[i][j].y, "LR[i,j].y" );

        sfree( LR[i][j].H, "LR[i,j].H" );

        sfree( LR[i][j].vdW, "LR[i,j].vdW" );

        sfree( LR[i][j].CEvd, "LR[i,j].CEvd" );

        sfree( LR[i][j].ele, "LR[i,j].ele" );

        sfree( LR[i][j].CEclmb, "LR[i,j].CEclmb" );

        sfree( control->error_ptr, LR[i][j].y, "LR[i,j].y" );

        sfree( control->error_ptr, LR[i][j].H, "LR[i,j].H" );

        sfree( control->error_ptr, LR[i][j].vdW, "LR[i,j].vdW" );

        sfree( control->error_ptr, LR[i][j].CEvd, "LR[i,j].CEvd" );

        sfree( control->error_ptr, LR[i][j].ele, "LR[i,j].ele" );

        sfree( control->error_ptr, LR[i][j].CEclmb, "LR[i,j].CEclmb" );

      }

    sfree( LR[i], "LR[i]" );

    sfree( control->error_ptr, LR[i], "LR[i]" );

  }

  sfree( LR, "LR" );

  sfree( control->error_ptr, LR, "LR" );

}



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

src/USER-REAXC/reaxc_lookup.h

+2 −2
Original line number Diff line number Diff line
@@ -32,10 +32,10 @@ 
void Tridiagonal_Solve( const double *a, const double *b,

                        double *c, double *d, double *x, unsigned int n);



void Natural_Cubic_Spline( LAMMPS_NS::LAMMPS*, const double *h, const double *f,

void Natural_Cubic_Spline( LAMMPS_NS::Error*, const double *h, const double *f,

                           cubic_spline_coef *coef, unsigned int n );



void Complete_Cubic_Spline( LAMMPS_NS::LAMMPS*, const double *h, const double *f, double v0, double vlast,

void Complete_Cubic_Spline( LAMMPS_NS::Error*, const double *h, const double *f, double v0, double vlast,

                            cubic_spline_coef *coef, unsigned int n );



int Init_Lookup_Tables( reax_system*, control_params*, storage*,

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