Merge branch 'mc-bigbig-fix' of https://github.com/rtoijala/lammps into collected-small-changes (76dfcc1d) · Commits · 郑智淋 / lammps

src/MC/fix_bond_break.cpp

+9 −8

Original line number	Diff line number	Diff line
		@@ -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");
		}

src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp

+4 −2

Original line number	Diff line number	Diff line
		@@ -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);
		}

src/USER-SMD/pair_smd_tlsph.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -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]);

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