diff --git a/src/MOLECULE/atom_vec_angle.h b/src/MOLECULE/atom_vec_angle.h index d33dbcd013..1807023499 100644 --- a/src/MOLECULE/atom_vec_angle.h +++ b/src/MOLECULE/atom_vec_angle.h @@ -62,7 +62,7 @@ class AtomVecAngle : public AtomVec { int *type,*mask; imageint *image; double **x,**v,**f; - int *molecule; + tagint *molecule; int **nspecial; tagint **special; int *num_bond; diff --git a/src/MOLECULE/atom_vec_bond.h b/src/MOLECULE/atom_vec_bond.h index 7e8b538d5e..a3fe23879b 100644 --- a/src/MOLECULE/atom_vec_bond.h +++ b/src/MOLECULE/atom_vec_bond.h @@ -61,7 +61,7 @@ class AtomVecBond : public AtomVec { int *type,*mask; imageint *image; double **x,**v,**f; - int *molecule; + tagint *molecule; int **nspecial; tagint **special; int *num_bond; diff --git a/src/MOLECULE/atom_vec_full.h b/src/MOLECULE/atom_vec_full.h index f42072322d..1c9a4cff4a 100644 --- a/src/MOLECULE/atom_vec_full.h +++ b/src/MOLECULE/atom_vec_full.h @@ -63,7 +63,7 @@ class AtomVecFull : public AtomVec { imageint *image; double **x,**v,**f; double *q; - int *molecule; + tagint *molecule; int **nspecial; tagint **special; int *num_bond; diff --git a/src/MOLECULE/atom_vec_template.cpp b/src/MOLECULE/atom_vec_template.cpp index bde8b14d7c..f467284cad 100644 --- a/src/MOLECULE/atom_vec_template.cpp +++ b/src/MOLECULE/atom_vec_template.cpp @@ -63,7 +63,7 @@ void AtomVecTemplate::process_args(int narg, char **arg) // error check on molecule template fields - for (int i = 0; i < nset; i++) { + for (int i = 0; i < nset; i++) if (onemols[i]->typeflag == 0) error->all(FLERR,"Atom style template molecule must have atom types"); diff --git a/src/MOLECULE/atom_vec_template.h b/src/MOLECULE/atom_vec_template.h index a5423066f4..fa058bfd43 100644 --- a/src/MOLECULE/atom_vec_template.h +++ b/src/MOLECULE/atom_vec_template.h @@ -59,10 +59,12 @@ class AtomVecTemplate : public AtomVec { bigint memory_usage(); protected: - int *tag,*type,*mask; + tagint *tag; + int *type,*mask; tagint *image; double **x,**v,**f; - int *molecule,*molindex,*molatom; + tagint *molecule; + int *molindex,*molatom; }; } diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.cpp b/src/MOLECULE/pair_hbond_dreiding_lj.cpp index 3714071301..af6385b39d 100644 --- a/src/MOLECULE/pair_hbond_dreiding_lj.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_lj.cpp @@ -88,7 +88,6 @@ void PairHbondDreidingLJ::compute(int eflag, int vflag) double r2inv,r10inv; double switch1,switch2; int *ilist,*jlist,*numneigh,**firstneigh; - int *tlist; tagint *klist; evdwl = ehbond = 0.0; @@ -129,7 +128,7 @@ void PairHbondDreidingLJ::compute(int eflag, int vflag) if (molindex[i] < 0) continue; imol = molindex[i]; iatom = molatom[i]; - tlist = onemols[imol]->special[iatom]; + klist = onemols[imol]->special[iatom]; knum = onemols[imol]->nspecial[iatom][0]; tagprev = tag[i] - iatom - 1; } @@ -151,7 +150,7 @@ void PairHbondDreidingLJ::compute(int eflag, int vflag) for (kk = 0; kk < knum; kk++) { if (molecular == 1) k = atom->map(klist[kk]); - else k = atom->map(tlist[kk]+tagprev); + else k = atom->map(klist[kk]+tagprev); if (k < 0) continue; ktype = type[k]; m = type2param[itype][jtype][ktype]; @@ -478,7 +477,6 @@ double PairHbondDreidingLJ::single(int i, int j, int itype, int jtype, double rsq1,rsq2,r1,r2,c,s,ac,r2inv,r10inv,factor_hb; double switch1,switch2; double delr1[3],delr2[3]; - int *tlist; tagint *klist; double **x = atom->x; @@ -502,7 +500,7 @@ double PairHbondDreidingLJ::single(int i, int j, int itype, int jtype, int imol = atom->molindex[i]; int iatom = atom->molatom[i]; Molecule **onemols = atom->avec->onemols; - tlist = onemols[imol]->special[iatom]; + klist = onemols[imol]->special[iatom]; knum = onemols[imol]->nspecial[iatom][0]; tagprev = atom->tag[i] - iatom - 1; } @@ -511,7 +509,7 @@ double PairHbondDreidingLJ::single(int i, int j, int itype, int jtype, for (kk = 0; kk < knum; kk++) { if (molecular == 1) k = atom->map(klist[kk]); - else k = atom->map(tlist[kk]+tagprev); + else k = atom->map(klist[kk]+tagprev); if (k < 0) continue; ktype = type[k]; diff --git a/src/MOLECULE/pair_hbond_dreiding_morse.cpp b/src/MOLECULE/pair_hbond_dreiding_morse.cpp index 195f76a48c..7fda882302 100644 --- a/src/MOLECULE/pair_hbond_dreiding_morse.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_morse.cpp @@ -58,7 +58,6 @@ void PairHbondDreidingMorse::compute(int eflag, int vflag) double fi[3],fj[3],delr1[3],delr2[3]; double r,dr,dexp,eng_morse,switch1,switch2; int *ilist,*jlist,*numneigh,**firstneigh; - int *tlist; tagint *klist; evdwl = ehbond = 0.0; @@ -99,7 +98,7 @@ void PairHbondDreidingMorse::compute(int eflag, int vflag) if (molindex[i] < 0) continue; imol = molindex[i]; iatom = molatom[i]; - tlist = onemols[imol]->special[iatom]; + klist = onemols[imol]->special[iatom]; knum = onemols[imol]->nspecial[iatom][0]; tagprev = tag[i] - iatom - 1; } @@ -121,7 +120,7 @@ void PairHbondDreidingMorse::compute(int eflag, int vflag) for (kk = 0; kk < knum; kk++) { if (molecular == 1) k = atom->map(klist[kk]); - else k = atom->map(tlist[kk]+tagprev); + else k = atom->map(klist[kk]+tagprev); if (k < 0) continue; ktype = type[k]; m = type2param[itype][jtype][ktype]; @@ -381,7 +380,6 @@ double PairHbondDreidingMorse::single(int i, int j, int itype, int jtype, double rsq1,rsq2,r1,r2,c,s,ac,r,dr,dexp,factor_hb; double switch1,switch2; double delr1[3],delr2[3]; - int *tlist; tagint *klist; double **x = atom->x; @@ -405,7 +403,7 @@ double PairHbondDreidingMorse::single(int i, int j, int itype, int jtype, int imol = atom->molindex[i]; int iatom = atom->molatom[i]; Molecule **onemols = atom->avec->onemols; - tlist = onemols[imol]->special[iatom]; + klist = onemols[imol]->special[iatom]; knum = onemols[imol]->nspecial[iatom][0]; tagprev = atom->tag[i] - iatom - 1; } @@ -414,7 +412,7 @@ double PairHbondDreidingMorse::single(int i, int j, int itype, int jtype, for (kk = 0; kk < knum; kk++) { if (molecular == 1) k = atom->map(klist[kk]); - else k = atom->map(tlist[kk]+tagprev); + else k = atom->map(klist[kk]+tagprev); if (k < 0) continue; ktype = type[k]; diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp index 692b4ad081..2c6ca9f7b1 100644 --- a/src/RIGID/fix_shake.cpp +++ b/src/RIGID/fix_shake.cpp @@ -2264,7 +2264,7 @@ int FixShake::bondtype_findset(int i, tagint n1, tagint n2, int setflag) int iatom = atom->molatom[i]; tagint *tag = atom->tag; tagint tagprev = tag[i] - iatom - 1; - int *batom = onemols[imol]->bond_atom[iatom]; + tagint *batom = onemols[imol]->bond_atom[iatom]; btype = onemols[imol]->bond_type[iatom]; nbonds = onemols[imol]->num_bond[iatom]; @@ -2320,8 +2320,8 @@ int FixShake::angletype_findset(int i, tagint n1, tagint n2, int setflag) int iatom = atom->molatom[i]; tagint *tag = atom->tag; tagint tagprev = tag[i] - iatom - 1; - int *aatom1 = onemols[imol]->angle_atom1[iatom]; - int *aatom3 = onemols[imol]->angle_atom3[iatom]; + tagint *aatom1 = onemols[imol]->angle_atom1[iatom]; + tagint *aatom3 = onemols[imol]->angle_atom3[iatom]; atype = onemols[imol]->angle_type[iatom]; nangles = onemols[imol]->num_angle[iatom]; @@ -2467,7 +2467,7 @@ void FixShake::set_molecule(int nlocalprev, tagint tagprev, if (nlocalprev == nlocal) return; tagint *tag = atom->tag; - int **mol_shake_atom = onemol->shake_atom; + tagint **mol_shake_atom = onemol->shake_atom; int **mol_shake_type = onemol->shake_type; for (int i = nlocalprev; i < nlocal; i++) { diff --git a/src/molecule.cpp b/src/molecule.cpp index b1a95247a6..306e8ccdde 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -551,7 +551,8 @@ void Molecule::masses(char *line) void Molecule::bonds(int flag, char *line) { - int m,tmp,itype,atom1,atom2; + int tmp,itype; + tagint m,atom1,atom2; int newton_bond = force->newton_bond; if (flag == 0) @@ -561,7 +562,8 @@ void Molecule::bonds(int flag, char *line) for (int i = 0; i < nbonds; i++) { readline(line); - sscanf(line,"%d %d %d %d",&tmp,&itype,&atom1,&atom2); + sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT, + &tmp,&itype,&atom1,&atom2); if (atom1 <= 0 || atom1 > natoms || atom2 <= 0 || atom2 > natoms) @@ -605,7 +607,8 @@ void Molecule::bonds(int flag, char *line) void Molecule::angles(int flag, char *line) { - int m,tmp,itype,atom1,atom2,atom3; + int tmp,itype; + tagint m,atom1,atom2,atom3; int newton_bond = force->newton_bond; if (flag == 0) @@ -615,7 +618,8 @@ void Molecule::angles(int flag, char *line) for (int i = 0; i < nangles; i++) { readline(line); - sscanf(line,"%d %d %d %d %d",&tmp,&itype,&atom1,&atom2,&atom3); + sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT, + &tmp,&itype,&atom1,&atom2,&atom3); if (atom1 <= 0 || atom1 > natoms || atom2 <= 0 || atom2 > natoms || @@ -673,7 +677,8 @@ void Molecule::angles(int flag, char *line) void Molecule::dihedrals(int flag, char *line) { - int m,tmp,itype,atom1,atom2,atom3,atom4; + int tmp,itype; + tagint m,atom1,atom2,atom3,atom4; int newton_bond = force->newton_bond; if (flag == 0) @@ -683,7 +688,9 @@ void Molecule::dihedrals(int flag, char *line) for (int i = 0; i < ndihedrals; i++) { readline(line); - sscanf(line,"%d %d %d %d %d %d",&tmp,&itype,&atom1,&atom2,&atom3,&atom4); + sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " " + TAGINT_FORMAT " " TAGINT_FORMAT " ", + &tmp,&itype,&atom1,&atom2,&atom3,&atom4); if (atom1 <= 0 || atom1 > natoms || atom2 <= 0 || atom2 > natoms || @@ -751,7 +758,8 @@ void Molecule::dihedrals(int flag, char *line) void Molecule::impropers(int flag, char *line) { - int m,tmp,itype,atom1,atom2,atom3,atom4; + int tmp,itype; + tagint m,atom1,atom2,atom3,atom4; int newton_bond = force->newton_bond; if (flag == 0) @@ -761,7 +769,9 @@ void Molecule::impropers(int flag, char *line) for (int i = 0; i < nimpropers; i++) { readline(line); - sscanf(line,"%d %d %d %d %d %d",&tmp,&itype,&atom1,&atom2,&atom3,&atom4); + sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " " + TAGINT_FORMAT " " TAGINT_FORMAT " ", + &tmp,&itype,&atom1,&atom2,&atom3,&atom4); if (atom1 <= 0 || atom1 > natoms || atom2 <= 0 || atom2 > natoms || @@ -861,7 +871,7 @@ void Molecule::special_read(char *line) "does not match special count"); for (m = 1; m < nwords; m++) { - special[i][m-1] = atoi(words[m]); + special[i][m-1] = ATOTAGINT(words[m]); if (special[i][m-1] <= 0 || special[i][m-1] > natoms || special[i][m-1] == i+1) error->all(FLERR,"Invalid special atom index in molecule file"); @@ -898,16 +908,18 @@ void Molecule::shakeatom_read(char *line) for (int i = 0; i < natoms; i++) { readline(line); if (shake_flag[i] == 1) - sscanf(line,"%d %d %d %d",&tmp, - &shake_atom[i][0],&shake_atom[i][1],&shake_atom[i][2]); + sscanf(line,"%d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT, + &tmp,&shake_atom[i][0],&shake_atom[i][1],&shake_atom[i][2]); else if (shake_flag[i] == 2) - sscanf(line,"%d %d %d",&tmp,&shake_atom[i][0],&shake_atom[i][1]); + sscanf(line,"%d " TAGINT_FORMAT " " TAGINT_FORMAT, + &tmp,&shake_atom[i][0],&shake_atom[i][1]); else if (shake_flag[i] == 3) - sscanf(line,"%d %d %d %d",&tmp, - &shake_atom[i][0],&shake_atom[i][1],&shake_atom[i][2]); + sscanf(line,"%d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT, + &tmp,&shake_atom[i][0],&shake_atom[i][1],&shake_atom[i][2]); else if (shake_flag[i] == 4) - sscanf(line,"%d %d %d %d %d",&tmp, - &shake_atom[i][0],&shake_atom[i][1], + sscanf(line,"%d " TAGINT_FORMAT " " TAGINT_FORMAT " " + TAGINT_FORMAT " " TAGINT_FORMAT, + &tmp,&shake_atom[i][0],&shake_atom[i][1], &shake_atom[i][2],&shake_atom[i][3]); } @@ -1066,7 +1078,8 @@ void Molecule::initialize() special = NULL; shake_flag = NULL; - shake_atom = shake_type = NULL; + shake_atom = NULL; + shake_type = NULL; dx = NULL; dxcom = NULL; diff --git a/src/molecule.h b/src/molecule.h index 7518e2da15..3268b133ad 100644 --- a/src/molecule.h +++ b/src/molecule.h @@ -61,25 +61,25 @@ class Molecule : protected Pointers { int *num_bond; // bonds, angles, dihedrals, impropers for each atom int **bond_type; - int **bond_atom; + tagint **bond_atom; int *num_angle; int **angle_type; - int **angle_atom1,**angle_atom2,**angle_atom3; + tagint **angle_atom1,**angle_atom2,**angle_atom3; int *num_dihedral; int **dihedral_type; - int **dihedral_atom1,**dihedral_atom2,**dihedral_atom3,**dihedral_atom4; + tagint **dihedral_atom1,**dihedral_atom2,**dihedral_atom3,**dihedral_atom4; int *num_improper; int **improper_type; - int **improper_atom1,**improper_atom2,**improper_atom3,**improper_atom4; + tagint **improper_atom1,**improper_atom2,**improper_atom3,**improper_atom4; int **nspecial; - int **special; + tagint **special; int *shake_flag; - int **shake_atom; + tagint **shake_atom; int **shake_type; double center[3]; // geometric center of molecule diff --git a/src/neigh_bond.cpp b/src/neigh_bond.cpp index 809ea19841..b3dcc22665 100644 --- a/src/neigh_bond.cpp +++ b/src/neigh_bond.cpp @@ -100,7 +100,8 @@ void Neighbor::bond_template() int imol,iatom; tagint tagprev; int *num_bond; - int **bond_atom,**bond_type; + tagint **bond_atom; + int **bond_type; Molecule **onemols = atom->avec->onemols; @@ -320,7 +321,8 @@ void Neighbor::angle_template() int imol,iatom; tagint tagprev; int *num_angle; - int **angle_atom1,**angle_atom2,**angle_atom3,**angle_type; + tagint **angle_atom1,**angle_atom2,**angle_atom3; + int **angle_type; Molecule **onemols = atom->avec->onemols; @@ -579,7 +581,7 @@ void Neighbor::dihedral_template() int imol,iatom; tagint tagprev; int *num_dihedral; - int **dihedral_atom1,**dihedral_atom2,**dihedral_atom3,**dihedral_atom4; + tagint **dihedral_atom1,**dihedral_atom2,**dihedral_atom3,**dihedral_atom4; int **dihedral_type; Molecule **onemols = atom->avec->onemols; @@ -870,7 +872,7 @@ void Neighbor::improper_template() int imol,iatom; tagint tagprev; int *num_improper; - int **improper_atom1,**improper_atom2,**improper_atom3,**improper_atom4; + tagint **improper_atom1,**improper_atom2,**improper_atom3,**improper_atom4; int **improper_type; Molecule **onemols = atom->avec->onemols; diff --git a/src/neigh_full.cpp b/src/neigh_full.cpp index 87dfd1fa09..28b8e54f47 100644 --- a/src/neigh_full.cpp +++ b/src/neigh_full.cpp @@ -38,9 +38,9 @@ void Neighbor::full_nsq(NeighList *list) double **x = atom->x; int *type = atom->type; int *mask = atom->mask; - int *tag = atom->tag; - int *molecule = atom->molecule; - int **special = atom->special; + tagint *tag = atom->tag; + tagint *molecule = atom->molecule; + tagint **special = atom->special; int **nspecial = atom->nspecial; int nlocal = atom->nlocal; int nall = nlocal + atom->nghost; @@ -138,9 +138,9 @@ void Neighbor::full_nsq_ghost(NeighList *list) double **x = atom->x; int *type = atom->type; int *mask = atom->mask; - int *tag = atom->tag; - int *molecule = atom->molecule; - int **special = atom->special; + tagint *tag = atom->tag; + tagint *molecule = atom->molecule; + tagint **special = atom->special; int **nspecial = atom->nspecial; int nlocal = atom->nlocal; int nall = nlocal + atom->nghost; @@ -252,9 +252,9 @@ void Neighbor::full_bin(NeighList *list) double **x = atom->x; int *type = atom->type; int *mask = atom->mask; - int *tag = atom->tag; - int *molecule = atom->molecule; - int **special = atom->special; + tagint *tag = atom->tag; + tagint *molecule = atom->molecule; + tagint **special = atom->special; int **nspecial = atom->nspecial; int nlocal = atom->nlocal; if (includegroup) nlocal = atom->nfirst; @@ -360,9 +360,9 @@ void Neighbor::full_bin_ghost(NeighList *list) double **x = atom->x; int *type = atom->type; int *mask = atom->mask; - int *tag = atom->tag; - int *molecule = atom->molecule; - int **special = atom->special; + tagint *tag = atom->tag; + tagint *molecule = atom->molecule; + tagint **special = atom->special; int **nspecial = atom->nspecial; int nlocal = atom->nlocal; int nall = nlocal + atom->nghost; @@ -496,9 +496,9 @@ void Neighbor::full_multi(NeighList *list) double **x = atom->x; int *type = atom->type; int *mask = atom->mask; - int *tag = atom->tag; - int *molecule = atom->molecule; - int **special = atom->special; + tagint *tag = atom->tag; + tagint *molecule = atom->molecule; + tagint **special = atom->special; int **nspecial = atom->nspecial; int nlocal = atom->nlocal; if (includegroup) nlocal = atom->nfirst; diff --git a/src/neigh_half_bin.cpp b/src/neigh_half_bin.cpp index 7b7fc3833e..e1e892ebb2 100644 --- a/src/neigh_half_bin.cpp +++ b/src/neigh_half_bin.cpp @@ -43,9 +43,9 @@ void Neighbor::half_bin_no_newton(NeighList *list) double **x = atom->x; int *type = atom->type; int *mask = atom->mask; - int *tag = atom->tag; - int *molecule = atom->molecule; - int **special = atom->special; + tagint *tag = atom->tag; + tagint *molecule = atom->molecule; + tagint **special = atom->special; int **nspecial = atom->nspecial; int nlocal = atom->nlocal; if (includegroup) nlocal = atom->nfirst; @@ -156,9 +156,9 @@ void Neighbor::half_bin_no_newton_ghost(NeighList *list) double **x = atom->x; int *type = atom->type; int *mask = atom->mask; - int *tag = atom->tag; - int *molecule = atom->molecule; - int **special = atom->special; + tagint *tag = atom->tag; + tagint *molecule = atom->molecule; + tagint **special = atom->special; int **nspecial = atom->nspecial; int nlocal = atom->nlocal; int nall = nlocal + atom->nghost; @@ -296,9 +296,9 @@ void Neighbor::half_bin_newton(NeighList *list) double **x = atom->x; int *type = atom->type; int *mask = atom->mask; - int *tag = atom->tag; - int *molecule = atom->molecule; - int **special = atom->special; + tagint *tag = atom->tag; + tagint *molecule = atom->molecule; + tagint **special = atom->special; int **nspecial = atom->nspecial; int nlocal = atom->nlocal; if (includegroup) nlocal = atom->nfirst; @@ -438,9 +438,9 @@ void Neighbor::half_bin_newton_tri(NeighList *list) double **x = atom->x; int *type = atom->type; int *mask = atom->mask; - int *tag = atom->tag; - int *molecule = atom->molecule; - int **special = atom->special; + tagint *tag = atom->tag; + tagint *molecule = atom->molecule; + tagint **special = atom->special; int **nspecial = atom->nspecial; int nlocal = atom->nlocal; if (includegroup) nlocal = atom->nfirst; diff --git a/src/neigh_half_multi.cpp b/src/neigh_half_multi.cpp index 82eb6afbd6..423e8d107e 100644 --- a/src/neigh_half_multi.cpp +++ b/src/neigh_half_multi.cpp @@ -45,9 +45,9 @@ void Neighbor::half_multi_no_newton(NeighList *list) double **x = atom->x; int *type = atom->type; int *mask = atom->mask; - int *tag = atom->tag; - int *molecule = atom->molecule; - int **special = atom->special; + tagint *tag = atom->tag; + tagint *molecule = atom->molecule; + tagint **special = atom->special; int **nspecial = atom->nspecial; int nlocal = atom->nlocal; if (includegroup) nlocal = atom->nfirst; @@ -161,9 +161,9 @@ void Neighbor::half_multi_newton(NeighList *list) double **x = atom->x; int *type = atom->type; int *mask = atom->mask; - int *tag = atom->tag; - int *molecule = atom->molecule; - int **special = atom->special; + tagint *tag = atom->tag; + tagint *molecule = atom->molecule; + tagint **special = atom->special; int **nspecial = atom->nspecial; int nlocal = atom->nlocal; if (includegroup) nlocal = atom->nfirst; @@ -311,9 +311,9 @@ void Neighbor::half_multi_newton_tri(NeighList *list) double **x = atom->x; int *type = atom->type; int *mask = atom->mask; - int *tag = atom->tag; - int *molecule = atom->molecule; - int **special = atom->special; + tagint *tag = atom->tag; + tagint *molecule = atom->molecule; + tagint **special = atom->special; int **nspecial = atom->nspecial; int nlocal = atom->nlocal; if (includegroup) nlocal = atom->nfirst; diff --git a/src/neigh_half_nsq.cpp b/src/neigh_half_nsq.cpp index f90512f878..89f9f8e5c9 100644 --- a/src/neigh_half_nsq.cpp +++ b/src/neigh_half_nsq.cpp @@ -38,9 +38,9 @@ void Neighbor::half_nsq_no_newton(NeighList *list) double **x = atom->x; int *type = atom->type; int *mask = atom->mask; - int *tag = atom->tag; - int *molecule = atom->molecule; - int **special = atom->special; + tagint *tag = atom->tag; + tagint *molecule = atom->molecule; + tagint **special = atom->special; int **nspecial = atom->nspecial; int nlocal = atom->nlocal; int nall = nlocal + atom->nghost; @@ -139,9 +139,9 @@ void Neighbor::half_nsq_no_newton_ghost(NeighList *list) double **x = atom->x; int *type = atom->type; int *mask = atom->mask; - int *tag = atom->tag; - int *molecule = atom->molecule; - int **special = atom->special; + tagint *tag = atom->tag; + tagint *molecule = atom->molecule; + tagint **special = atom->special; int **nspecial = atom->nspecial; int nlocal = atom->nlocal; int nall = nlocal + atom->nghost; @@ -259,9 +259,9 @@ void Neighbor::half_nsq_newton(NeighList *list) double **x = atom->x; int *type = atom->type; int *mask = atom->mask; - int *tag = atom->tag; - int *molecule = atom->molecule; - int **special = atom->special; + tagint *tag = atom->tag; + tagint *molecule = atom->molecule; + tagint **special = atom->special; int **nspecial = atom->nspecial; int nlocal = atom->nlocal; int nall = nlocal + atom->nghost; diff --git a/src/neigh_respa.cpp b/src/neigh_respa.cpp index 237cf84d42..cb5a4c48e6 100644 --- a/src/neigh_respa.cpp +++ b/src/neigh_respa.cpp @@ -40,9 +40,9 @@ void Neighbor::respa_nsq_no_newton(NeighList *list) double **x = atom->x; int *type = atom->type; int *mask = atom->mask; - int *tag = atom->tag; - int *molecule = atom->molecule; - int **special = atom->special; + tagint *tag = atom->tag; + tagint *molecule = atom->molecule; + tagint **special = atom->special; int **nspecial = atom->nspecial; int nlocal = atom->nlocal; int nall = nlocal + atom->nghost; @@ -201,9 +201,9 @@ void Neighbor::respa_nsq_newton(NeighList *list) double **x = atom->x; int *type = atom->type; int *mask = atom->mask; - int *tag = atom->tag; - int *molecule = atom->molecule; - int **special = atom->special; + tagint *tag = atom->tag; + tagint *molecule = atom->molecule; + tagint **special = atom->special; int **nspecial = atom->nspecial; int nlocal = atom->nlocal; int nall = nlocal + atom->nghost; @@ -383,9 +383,9 @@ void Neighbor::respa_bin_no_newton(NeighList *list) double **x = atom->x; int *type = atom->type; int *mask = atom->mask; - int *tag = atom->tag; - int *molecule = atom->molecule; - int **special = atom->special; + tagint *tag = atom->tag; + tagint *molecule = atom->molecule; + tagint **special = atom->special; int **nspecial = atom->nspecial; int nlocal = atom->nlocal; if (includegroup) nlocal = atom->nfirst; @@ -553,9 +553,9 @@ void Neighbor::respa_bin_newton(NeighList *list) double **x = atom->x; int *type = atom->type; int *mask = atom->mask; - int *tag = atom->tag; - int *molecule = atom->molecule; - int **special = atom->special; + tagint *tag = atom->tag; + tagint *molecule = atom->molecule; + tagint **special = atom->special; int **nspecial = atom->nspecial; int nlocal = atom->nlocal; if (includegroup) nlocal = atom->nfirst; @@ -770,9 +770,9 @@ void Neighbor::respa_bin_newton_tri(NeighList *list) double **x = atom->x; int *type = atom->type; int *mask = atom->mask; - int *tag = atom->tag; - int *molecule = atom->molecule; - int **special = atom->special; + tagint *tag = atom->tag; + tagint *molecule = atom->molecule; + tagint **special = atom->special; int **nspecial = atom->nspecial; int nlocal = atom->nlocal; if (includegroup) nlocal = atom->nfirst;