(d5b49439) · Commits · 郑智淋 / lammps

src/CLASS2/dihedral_class2.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -210,9 +210,9 @@ void DihedralClass2::compute(int eflag, int vflag)
		int me;
		MPI_Comm_rank(world,&me);
		if (screen) {
		char str[128],fstr[64];
		sprintf(fstr,"Dihedral problem: %%d %s %%d %%d %%d %%d",BIGINT_FORMAT);
		sprintf(str,fstr,me,update->ntimestep,
		char str[128];
		sprintf(str,"Dihedral problem: %d " BIGINT_FORMAT " %d %d %d %d",
		me,update->ntimestep,
		atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
		error->warning(str,0);
		fprintf(screen," 1st atom: %d %g %g %g\n",

+3 −5

Original line number	Diff line number	Diff line
		@@ -172,11 +172,9 @@ void FixQEQComb::post_force(int vflag)

		// charge-equilibration loop

		if (me == 0 && fp) {
		char fstr[64];
		sprintf(fstr,"Charge equilibration on step %s\n",BIGINT_FORMAT);
		fprintf(fp,fstr,update->ntimestep);
		}
		if (me == 0 && fp)
		fprintf(fp,"Charge equilibration on step " BIGINT_FORMAT "\n",
		update->ntimestep);

		heatpq = 0.01;
		qmass = 0.06;

+6 −6

Original line number	Diff line number	Diff line
		@@ -86,9 +86,9 @@ void BondFENE::compute(int eflag, int vflag)
		// if r > 2*r0 something serious is wrong, abort

		if (rlogarg < 0.1) {
		char str[128],fstr[64];
		sprintf(fstr,"FENE bond too long: %s %%d %%d %%g",BIGINT_FORMAT);
		sprintf(str,fstr,update->ntimestep,atom->tag[i1],atom->tag[i2],sqrt(rsq));
		char str[128];
		sprintf(str,"FENE bond too long: " BIGINT_FORMAT " %d %d %g",
		update->ntimestep,atom->tag[i1],atom->tag[i2],sqrt(rsq));
		error->warning(str,0);
		if (rlogarg <= -3.0) error->one("Bad FENE bond");
		rlogarg = 0.1;
		@@ -243,9 +243,9 @@ double BondFENE::single(int type, double rsq, int i, int j)
		// if r > 2*r0 something serious is wrong, abort

		if (rlogarg < 0.1) {
		char str[128],fstr[64];
		sprintf(fstr,"FENE bond too long: %s %%g",BIGINT_FORMAT);
		sprintf(str,fstr,update->ntimestep,sqrt(rsq));
		char str[128];
		sprintf(str,"FENE bond too long: " BIGINT_FORMAT " %g",
		update->ntimestep,sqrt(rsq));
		error->warning(str,0);
		if (rlogarg <= -3.0) error->one("Bad FENE bond");
		rlogarg = 0.1;

+6 −6

Original line number	Diff line number	Diff line
		@@ -91,9 +91,9 @@ void BondFENEExpand::compute(int eflag, int vflag)
		// if r > 2*r0 something serious is wrong, abort

		if (rlogarg < 0.1) {
		char str[128],fstr[64];
		sprintf(fstr,"FENE bond too long: %s %%d %%d %%g",BIGINT_FORMAT);
		sprintf(str,fstr,update->ntimestep,atom->tag[i1],atom->tag[i2],sqrt(rsq));
		char str[128];
		sprintf(str,"FENE bond too long: " BIGINT_FORMAT " %d %d %g",
		update->ntimestep,atom->tag[i1],atom->tag[i2],sqrt(rsq));
		error->warning(str,0);
		if (rlogarg <= -3.0) error->one("Bad FENE bond");
		rlogarg = 0.1;
		@@ -257,9 +257,9 @@ double BondFENEExpand::single(int type, double rsq, int i, int j)
		// if r > 2*r0 something serious is wrong, abort

		if (rlogarg < 0.1) {
		char str[128],fstr[64];
		sprintf(fstr,"FENE bond too long: %s %%g",BIGINT_FORMAT);
		sprintf(str,fstr,update->ntimestep,sqrt(rsq));
		char str[128];
		sprintf(str,"FENE bond too long: " BIGINT_FORMAT " %g",
		update->ntimestep,sqrt(rsq));
		error->warning(str,0);
		if (rlogarg <= -3.0) error->one("Bad FENE bond");
		rlogarg = 0.1;

+3 −3

Original line number	Diff line number	Diff line
		@@ -147,9 +147,9 @@ void DihedralCharmm::compute(int eflag, int vflag)
		int me;
		MPI_Comm_rank(world,&me);
		if (screen) {
		char str[128],fstr[64];
		sprintf(fstr,"Dihedral problem: %%d %s %%d %%d %%d %%d",BIGINT_FORMAT);
		sprintf(str,fstr,me,update->ntimestep,
		char str[128];
		sprintf(str,"Dihedral problem: %d " BIGINT_FORMAT " %d %d %d %d",
		me,update->ntimestep,
		atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
		error->warning(str,0);
		fprintf(screen," 1st atom: %d %g %g %g\n",