diff --git a/src/SNAP/compute_sna_grid.cpp b/src/SNAP/compute_sna_grid.cpp index 1f998ced9b..26bd272d9f 100644 --- a/src/SNAP/compute_sna_grid.cpp +++ b/src/SNAP/compute_sna_grid.cpp @@ -66,7 +66,6 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) : rcutfac = atof(arg[3]); rfac0 = atof(arg[4]); twojmax = atoi(arg[5]); - printf("rcutfac = %g rfac0 = %g twojmax = %d\n",rcutfac, rfac0, twojmax); for(int i = 0; i < ntypes; i++) radelem[i+1] = atof(arg[6+i]); @@ -82,7 +81,6 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) : cut = 2.0*radelem[i]*rcutfac; if (cut > cutmax) cutmax = cut; cutsq[i][i] = cut*cut; - printf("i = %d cutsq[i][i] = %g\n",i,cutsq[i][i]); for(int j = i+1; j <= ntypes; j++) { cut = (radelem[i]+radelem[j])*rcutfac; cutsq[i][j] = cutsq[j][i] = cut*cut; @@ -94,7 +92,6 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) : int iarg = nargmin; while (iarg < narg) { - printf("iarg = %d arg = %s\n",iarg, arg[iarg]); if (strcmp(arg[iarg],"rmin0") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal compute sna/grid command"); @@ -119,9 +116,6 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) : } - printf("rmin0 = %g, bzeroflag = %d, quadraticflag = %d\n", - rmin0, bzeroflag, quadraticflag); - snaptr = new SNA(lmp,rfac0,twojmax, rmin0,switchflag,bzeroflag); @@ -199,9 +193,12 @@ void ComputeSNAGrid::compute_array() const int* const mask = atom->mask; const int ntotal = atom->nlocal + atom->nghost; + // insure rij, inside, and typej are of size jnum + + snaptr->grow_rij(ntotal); + printf("ngridfull = %d\n",ngridfull); for (int igrid = 0; igrid < ngridfull; igrid++) { - printf("igrid = %d\n",igrid); double rtmp[3]; igridfull2x(igrid, rtmp); const double xtmp = rtmp[0]; @@ -215,21 +212,17 @@ void ComputeSNAGrid::compute_array() int ninside = 0; for (int j = 0; j < ntotal; j++) { - // check that j is in comute group + // check that j is in compute group if (!(mask[j] & groupbit)) continue; - // insure rij, inside, and typej are of size jnum - - snaptr->grow_rij(ninside+1); - const double delx = xtmp - x[j][0]; const double dely = ytmp - x[j][1]; const double delz = ztmp - x[j][2]; const double rsq = delx*delx + dely*dely + delz*delz; int jtype = type[j]; if (rsq < cutsq[jtype][jtype] && rsq>1e-20) { - printf("ninside = %d\n",ninside); + // printf("ninside = %d\n",ninside); snaptr->rij[ninside][0] = delx; snaptr->rij[ninside][1] = dely; snaptr->rij[ninside][2] = delz; @@ -245,7 +238,7 @@ void ComputeSNAGrid::compute_array() snaptr->compute_bi(); for (int icoeff = 0; icoeff < ncoeff; icoeff++) sna[igrid][icoeff] = snaptr->blist[icoeff]; - printf("igrid = %d B0 = %g\n",igrid,sna[igrid][0]); + // printf("igrid = %d %g %g %g %d B0 = %g\n",igrid,xtmp,ytmp,ztmp,ninside,sna[igrid][0]); if (quadraticflag) { int ncount = ncoeff; for (int icoeff = 0; icoeff < ncoeff; icoeff++) { @@ -262,7 +255,8 @@ void ComputeSNAGrid::compute_array() } } } - gather_global_array(); + // gather_global_array(); + copy_local_grid(); } /* ----------------------------------------------------------------------