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Merge branch 'mc-bigbig-fix' of https://github.com/rtoijala/lammps into collected-small-changes

This commit is contained in:
Axel Kohlmeyer 2019-04-05 06:07:54 -04:00
parent 9543335613 2aa7a150b4
commit 76dfcc1dfd
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GPG Key ID: D9B44E93BF0C375A
3 changed files with 14 additions and 11 deletions
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17
src/MC/fix_bond_break.cpp
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@ -800,26 +800,27 @@ void FixBondBreak::print_bb()
for (int i = 0; i < atom->nlocal; i++) {
printf("TAG " TAGINT_FORMAT ": %d nbonds: ",atom->tag[i],atom->num_bond[i]);
for (int j = 0; j < atom->num_bond[i]; j++) {
printf(" %d",atom->bond_atom[i][j]);
printf(" " TAGINT_FORMAT, atom->bond_atom[i][j]);
}
printf("\n");
printf("TAG " TAGINT_FORMAT ": %d nangles: ",atom->tag[i],atom->num_angle[i]);
for (int j = 0; j < atom->num_angle[i]; j++) {
printf(" %d %d %d,",atom->angle_atom1[i][j],
atom->angle_atom2[i][j],atom->angle_atom3[i][j]);
printf(" " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT ",",
atom->angle_atom1[i][j],atom->angle_atom2[i][j],
atom->angle_atom3[i][j]);
}
printf("\n");
printf("TAG " TAGINT_FORMAT ": %d ndihedrals: ",atom->tag[i],atom->num_dihedral[i]);
for (int j = 0; j < atom->num_dihedral[i]; j++) {
printf(" %d %d %d %d,",atom->dihedral_atom1[i][j],
atom->dihedral_atom2[i][j],atom->dihedral_atom3[i][j],
atom->dihedral_atom4[i][j]);
printf(" " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT ",",
atom->dihedral_atom1[i][j],atom->dihedral_atom2[i][j],
atom->dihedral_atom3[i][j],atom->dihedral_atom4[i][j]);
}
printf("\n");
printf("TAG " TAGINT_FORMAT ": %d %d %d nspecial: ",atom->tag[i],
atom->nspecial[i][0],atom->nspecial[i][1],atom->nspecial[i][2]);
for (int j = 0; j < atom->nspecial[i][2]; j++) {
printf(" %d",atom->special[i][j]);
printf(" " TAGINT_FORMAT, atom->special[i][j]);
}
printf("\n");
}
@ -830,7 +831,7 @@ void FixBondBreak::print_bb()
void FixBondBreak::print_copy(const char *str, tagint m,
int n1, int n2, int n3, int *v)
{
printf("%s %i: %d %d %d nspecial: ",str,m,n1,n2,n3);
printf("%s " TAGINT_FORMAT ": %d %d %d nspecial: ",str,m,n1,n2,n3);
for (int j = 0; j < n3; j++) printf(" %d",v[j]);
printf("\n");
}

6
src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
View File

@ -559,7 +559,8 @@ void FixNVEManifoldRattle::rattle_manifold_x(double *x, double *v,
if (iters >= max_iter && res > tolerance) {
char msg[2048];
sprintf(msg,"Failed to constrain atom %d (x = (%f, %f, %f)! res = %e, iters = %d\n",
sprintf(msg,"Failed to constrain atom " TAGINT_FORMAT
" (x = (%f, %f, %f)! res = %e, iters = %d\n",
tagi, x[0], x[1], x[2], res, iters);
error->one(FLERR,msg);
}
@ -652,7 +653,8 @@ void FixNVEManifoldRattle::rattle_manifold_v(double *v, double *f,
if (iters >= max_iter && res >= tolerance) {
char msg[2048];
sprintf(msg,"Failed to constrain atom %d (x = (%f, %f, %f)! res = %e, iters = %d\n",
sprintf(msg,"Failed to constrain atom " TAGINT_FORMAT
" (x = (%f, %f, %f)! res = %e, iters = %d\n",
tagi, x[0], x[1], x[2], res, iters);
error->all(FLERR,msg);
}

2
src/USER-SMD/pair_smd_tlsph.cpp
View File

@ -308,7 +308,7 @@ void PairTlsph::PreCompute() {
*/
if ((detF[i] < DETF_MIN) || (detF[i] > DETF_MAX) || (numNeighsRefConfig[i] == 0)) {
printf("deleting particle [%d] because det(F)=%f is outside stable range %f -- %f \n", tag[i],
printf("deleting particle [" TAGINT_FORMAT "] because det(F)=%f is outside stable range %f -- %f \n", tag[i],
Fincr[i].determinant(),
DETF_MIN, DETF_MAX);
printf("nn = %d, damage=%f\n", numNeighsRefConfig[i], damage[i]);