more cosmetic changes to silence pedantic warnings (b7210e93) · Commits · 郑智淋 / lammps

src/REPLICA/neb.cpp

+4 −2

Original line number	Diff line number	Diff line
		@@ -303,7 +303,7 @@ void NEB::run()
		update->minimize->setup();

		if (me_universe == 0) {
		if (uscreen)
		if (uscreen) {
		if (verbose) {
		fprintf(uscreen,"Step MaxReplicaForce MaxAtomForce "
		"GradV0 GradV1 GradVc EBF EBR RDT "
		@@ -317,7 +317,8 @@ void NEB::run()
		"EBF EBR RDT "
		"RD1 PE1 RD2 PE2 ... RDN PEN\n");
		}
		if (ulogfile)
		}
		if (ulogfile) {
		if (verbose) {
		fprintf(ulogfile,"Step MaxReplicaForce MaxAtomForce "
		"GradV0 GradV1 GradVc EBF EBR RDT "
		@@ -332,6 +333,7 @@ void NEB::run()
		"RD1 PE1 RD2 PE2 ... RDN PEN\n");
		}
		}
		}
		print_status();

		// perform climbing NEB for n2steps or until replicas converge

+1 −1

Original line number	Diff line number	Diff line
		@@ -2342,7 +2342,7 @@ void FixRigid::write_restart_file(char *file)
		sprintf(outfile,"%s.rigid",file);
		FILE *fp = fopen(outfile,"w");
		if (fp == NULL) {
		char str[128];
		char str[192];
		sprintf(str,"Cannot open fix rigid restart file %s",outfile);
		error->one(FLERR,str);
		}

+1 −1

Original line number	Diff line number	Diff line
		@@ -539,7 +539,7 @@ double PairLJSFDipoleSF::single(int i, int j, int itype, int jtype, double rsq,
		double &fforce)
		{
		double r2inv,r6inv;
		double pdotp,pidotr,pjdotr,pre1,delx,dely,delz;
		double pdotp,pidotr,pjdotr,delx,dely,delz;
		double rinv, r3inv,r5inv, rcutlj2inv, rcutcoul2inv,rcutlj6inv;
		double qtmp,xtmp,ytmp,ztmp,bfac,pqfac,qpfac, ecoul, evdwl;

+1 −4

Original line number	Diff line number	Diff line
		@@ -933,7 +933,7 @@ void lammps_gather_atoms_concat(void ptr, char name,

		BEGIN_CAPTURE
		{
		int i,j,offset;
		int i,offset;

		// error if tags are not defined
		// NOTE: test that name = image or ids is not a 64-bit int in code?
		@@ -975,7 +975,6 @@ void lammps_gather_atoms_concat(void ptr, char name,
		lmp->memory->create(copy,count*natoms,"lib/gather:copy");
		for (i = 0; i < count*natoms; i++) copy[i] = 0;

		tagint *tag = lmp->atom->tag;
		int nlocal = lmp->atom->nlocal;

		if (count == 1) {
		@@ -1117,7 +1116,6 @@ void lammps_gather_atoms_subset(void ptr, char name,
		lmp->memory->create(copy,count*ndata,"lib/gather:copy");
		for (i = 0; i < count*ndata; i++) copy[i] = 0;

		tagint *tag = lmp->atom->tag;
		int nlocal = lmp->atom->nlocal;

		if (count == 1) {
		@@ -1163,7 +1161,6 @@ void lammps_gather_atoms_subset(void ptr, char name,
		lmp->memory->create(copy,count*ndata,"lib/gather:copy");
		for (i = 0; i < count*ndata; i++) copy[i] = 0.0;

		tagint *tag = lmp->atom->tag;
		int nlocal = lmp->atom->nlocal;

		if (count == 1) {