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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5520 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-01-11 00:41:00 +00:00
parent 4bc2d6f332
commit 82ec94916d
79 changed files with 458 additions and 315 deletions
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51
src/neigh_bond.cpp
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@ -12,6 +12,7 @@
------------------------------------------------------------------------- */
#include "neighbor.h"
#include "lmptype.h"
#include "atom.h"
#include "force.h"
#include "update.h"
@ -41,9 +42,10 @@ void Neighbor::bond_all()
for (m = 0; m < num_bond[i]; m++) {
atom1 = atom->map(bond_atom[i][m]);
if (atom1 == -1) {
char str[128];
sprintf(str,"Bond atoms %d %d missing on proc %d at step %d",
tag[i],bond_atom[i][m],me,update->ntimestep);
char str[128],fstr[64];
sprintf(fstr,"Bond atoms %%d %%d missing on proc %%d at step %s",
BIGINT_FORMAT);
sprintf(str,fstr,tag[i],bond_atom[i][m],me,update->ntimestep);
error->one(str);
}
if (newton_bond || i < atom1) {
@ -80,9 +82,10 @@ void Neighbor::bond_partial()
if (bond_type[i][m] <= 0) continue;
atom1 = atom->map(bond_atom[i][m]);
if (atom1 == -1) {
char str[128];
sprintf(str,"Bond atoms %d %d missing on proc %d at step %d",
tag[i],bond_atom[i][m],me,update->ntimestep);
char str[128],fstr[64];
sprintf(fstr,"Bond atoms %%d %%d missing on proc %%d at step %s",
BIGINT_FORMAT);
sprintf(str,fstr,tag[i],bond_atom[i][m],me,update->ntimestep);
error->one(str);
}
if (newton_bond || i < atom1) {
@ -121,8 +124,10 @@ void Neighbor::angle_all()
atom2 = atom->map(angle_atom2[i][m]);
atom3 = atom->map(angle_atom3[i][m]);
if (atom1 == -1 || atom2 == -1 || atom3 == -1) {
char str[128];
sprintf(str,"Angle atoms %d %d %d missing on proc %d at step %d",
char str[128],fstr[64];
sprintf(fstr,"Angle atoms %%d %%d %%d missing on proc %%d at step %s",
BIGINT_FORMAT);
sprintf(str,fstr,
angle_atom1[i][m],angle_atom2[i][m],angle_atom3[i][m],
me,update->ntimestep);
error->one(str);
@ -165,8 +170,10 @@ void Neighbor::angle_partial()
atom2 = atom->map(angle_atom2[i][m]);
atom3 = atom->map(angle_atom3[i][m]);
if (atom1 == -1 || atom2 == -1 || atom3 == -1) {
char str[128];
sprintf(str,"Angle atoms %d %d %d missing on proc %d at step %d",
char str[128],fstr[64];
sprintf(fstr,"Angle atoms %%d %%d %%d missing on proc %%d at step %s",
BIGINT_FORMAT);
sprintf(str,fstr,
angle_atom1[i][m],angle_atom2[i][m],angle_atom3[i][m],
me,update->ntimestep);
error->one(str);
@ -210,8 +217,10 @@ void Neighbor::dihedral_all()
atom3 = atom->map(dihedral_atom3[i][m]);
atom4 = atom->map(dihedral_atom4[i][m]);
if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {
char str[128];
sprintf(str,"Dihedral atoms %d %d %d %d missing on proc %d at step %d",
char str[128],fstr[128];
sprintf(fstr,"Dihedral atoms %%d %%d %%d %%d "
"missing on proc %%d at step %s",BIGINT_FORMAT);
sprintf(str,fstr,
dihedral_atom1[i][m],dihedral_atom2[i][m],
dihedral_atom3[i][m],dihedral_atom4[i][m],
me,update->ntimestep);
@ -260,8 +269,10 @@ void Neighbor::dihedral_partial()
atom3 = atom->map(dihedral_atom3[i][m]);
atom4 = atom->map(dihedral_atom4[i][m]);
if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {
char str[128];
sprintf(str,"Dihedral atoms %d %d %d %d missing on proc %d at step %d",
char str[128],fstr[128];
sprintf(fstr,"Dihedral atoms %%d %%d %%d %%d "
"missing on proc %%d at step %s",BIGINT_FORMAT);
sprintf(str,fstr,
dihedral_atom1[i][m],dihedral_atom2[i][m],
dihedral_atom3[i][m],dihedral_atom4[i][m],
me,update->ntimestep);
@ -309,8 +320,10 @@ void Neighbor::improper_all()
atom3 = atom->map(improper_atom3[i][m]);
atom4 = atom->map(improper_atom4[i][m]);
if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {
char str[128];
sprintf(str,"Improper atoms %d %d %d %d missing on proc %d at step %d",
char str[128],fstr[128];
sprintf(fstr,"Improper atoms %%d %%d %%d %%d "
"missing on proc %%d at step %s",BIGINT_FORMAT);
sprintf(str,fstr,
improper_atom1[i][m],improper_atom2[i][m],
improper_atom3[i][m],improper_atom4[i][m],
me,update->ntimestep);
@ -359,8 +372,10 @@ void Neighbor::improper_partial()
atom3 = atom->map(improper_atom3[i][m]);
atom4 = atom->map(improper_atom4[i][m]);
if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {
char str[128];
sprintf(str,"Improper atoms %d %d %d %d missing on proc %d at step %d",
char str[128],fstr[128];
sprintf(fstr,"Improper atoms %%d %%d %%d %%d "
"missing on proc %%d at step %s",BIGINT_FORMAT);
sprintf(str,fstr,
improper_atom1[i][m],improper_atom2[i][m],
improper_atom3[i][m],improper_atom4[i][m],
me,update->ntimestep);