diff --git a/tools/restart2data.cpp b/tools/restart2data.cpp index 5b12651515..7500093493 100644 --- a/tools/restart2data.cpp +++ b/tools/restart2data.cpp @@ -80,7 +80,7 @@ class Data { int style_hybrid,style_molecular,style_peri; uint64_t natoms; - int nbonds,nangles,ndihedrals,nimpropers; + uint64_t nbonds,nangles,ndihedrals,nimpropers; int ntypes,nbondtypes,nangletypes,ndihedraltypes,nimpropertypes; int bond_per_atom,angle_per_atom,dihedral_per_atom,improper_per_atom; int triclinic; @@ -480,16 +480,16 @@ void header(FILE *fp, Data &data) else if (flag == NATOMS) data.natoms = read_uint64(fp); else if (flag == NTYPES) data.ntypes = read_int(fp); - else if (flag == NBONDS) data.nbonds = read_int(fp); + else if (flag == NBONDS) data.nbonds = read_uint64(fp); else if (flag == NBONDTYPES) data.nbondtypes = read_int(fp); else if (flag == BOND_PER_ATOM) data.bond_per_atom = read_int(fp); - else if (flag == NANGLES) data.nangles = read_int(fp); + else if (flag == NANGLES) data.nangles = read_uint64(fp); else if (flag == NANGLETYPES) data.nangletypes = read_int(fp); else if (flag == ANGLE_PER_ATOM) data.angle_per_atom = read_int(fp); - else if (flag == NDIHEDRALS) data.ndihedrals = read_int(fp); + else if (flag == NDIHEDRALS) data.ndihedrals = read_uint64(fp); else if (flag == NDIHEDRALTYPES) data.ndihedraltypes = read_int(fp); else if (flag == DIHEDRAL_PER_ATOM) data.dihedral_per_atom = read_int(fp); - else if (flag == NIMPROPERS) data.nimpropers = read_int(fp); + else if (flag == NIMPROPERS) data.nimpropers = read_uint64(fp); else if (flag == NIMPROPERTYPES) data.nimpropertypes = read_int(fp); else if (flag == IMPROPER_PER_ATOM) data.improper_per_atom = read_int(fp); else if (flag == BOXLO_0) data.xlo = read_double(fp); @@ -2600,10 +2600,10 @@ void Data::stats() printf(" Ntimestep = %d\n",ntimestep); printf(" Nprocs = %d\n",nprocs); printf(" Natoms = %lu\n",natoms); - printf(" Nbonds = %d\n",nbonds); - printf(" Nangles = %d\n",nangles); - printf(" Ndihedrals = %d\n",ndihedrals); - printf(" Nimpropers = %d\n",nimpropers); + printf(" Nbonds = %lu\n",nbonds); + printf(" Nangles = %lu\n",nangles); + printf(" Ndihedrals = %lu\n",ndihedrals); + printf(" Nimpropers = %lu\n",nimpropers); printf(" Unit style = %s\n",unit_style); printf(" Atom style = %s\n",atom_style); printf(" Pair style = %s\n",pair_style); @@ -2632,10 +2632,10 @@ void Data::write(FILE *fp, FILE *fp2) fprintf(fp,"\n"); fprintf(fp,"%lu atoms\n",natoms); - if (nbonds) fprintf(fp,"%d bonds\n",nbonds); - if (nangles) fprintf(fp,"%d angles\n",nangles); - if (ndihedrals) fprintf(fp,"%d dihedrals\n",ndihedrals); - if (nimpropers) fprintf(fp,"%d impropers\n",nimpropers); + if (nbonds) fprintf(fp,"%lu bonds\n",nbonds); + if (nangles) fprintf(fp,"%lu angles\n",nangles); + if (ndihedrals) fprintf(fp,"%lu dihedrals\n",ndihedrals); + if (nimpropers) fprintf(fp,"%lu impropers\n",nimpropers); fprintf(fp,"\n"); @@ -3226,21 +3226,21 @@ void Data::write(FILE *fp, FILE *fp2) if (nbonds) { fprintf(fp,"\nBonds\n\n"); - for (int i = 0; i < nbonds; i++) + for (uint64_t i = 0; i < nbonds; i++) fprintf(fp,"%d %d %d %d\n", i+1,bond_type[i],bond_atom1[i],bond_atom2[i]); } if (nangles) { fprintf(fp,"\nAngles\n\n"); - for (int i = 0; i < nangles; i++) + for (uint64_t i = 0; i < nangles; i++) fprintf(fp,"%d %d %d %d %d\n", i+1,angle_type[i],angle_atom1[i],angle_atom2[i],angle_atom3[i]); } if (ndihedrals) { fprintf(fp,"\nDihedrals\n\n"); - for (int i = 0; i < ndihedrals; i++) + for (uint64_t i = 0; i < ndihedrals; i++) fprintf(fp,"%d %d %d %d %d %d\n", i+1,dihedral_type[i],dihedral_atom1[i],dihedral_atom2[i], dihedral_atom3[i],dihedral_atom4[i]); @@ -3248,7 +3248,7 @@ void Data::write(FILE *fp, FILE *fp2) if (nimpropers) { fprintf(fp,"\nImpropers\n\n"); - for (int i = 0; i < nimpropers; i++) + for (uint64_t i = 0; i < nimpropers; i++) fprintf(fp,"%d %d %d %d %d %d\n", i+1,improper_type[i],improper_atom1[i],improper_atom2[i], improper_atom3[i],improper_atom4[i]);