tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

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

Browse Source
This commit is contained in:
mkanski
2019-03-25 18:01:31 +01:00
parent 88755aefca
commit eedc88eb9b
2 changed files with 35 additions and 43 deletions
Download Patch File Download Diff File Expand all files Collapse all files

74
src/KOKKOS/pair_reaxc_kokkos.cpp
View File

@ -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" );
}
/* ---------------------------------------------------------------------- */

4
src/USER-REAXC/reaxc_lookup.h
View File

@ -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*,