silence several compiler warnings (6ef79d37) · Commits · 郑智淋 / lammps

src/REPLICA/fix_neb.cpp

+4 −10

Original line number	Diff line number	Diff line
		@@ -38,12 +38,12 @@ enum{SINGLE_PROC_DIRECT,SINGLE_PROC_MAP,MULTI_PROC};

		FixNEB::FixNEB(LAMMPS lmp, int narg, char *arg) :
		Fix(lmp, narg, arg),
		id_pe(NULL), pe(NULL), xprev(NULL), xnext(NULL), fnext(NULL),
		tangent(NULL), springF(NULL), xsend(NULL), xrecv(NULL),
		id_pe(NULL), pe(NULL), nlenall(NULL), xprev(NULL), xnext(NULL),
		fnext(NULL), springF(NULL), tangent(NULL), xsend(NULL), xrecv(NULL),
		fsend(NULL), frecv(NULL), tagsend(NULL), tagrecv(NULL),
		xsendall(NULL), xrecvall(NULL), fsendall(NULL), frecvall(NULL),
		tagsendall(NULL), tagrecvall(NULL), counts(NULL),
		displacements(NULL),nlenall(NULL)
		displacements(NULL)
		{


		@@ -248,7 +248,6 @@ void FixNEB::min_post_force(int vflag)
		{
		double vprev,vnext,vmax,vmin;
		double delxp,delyp,delzp,delxn,delyn,delzn;
		double delta1[3],delta2[3];
		double vIni =0.0;

		vprev=vnext=veng = pe->compute_scalar();
		@@ -314,8 +313,6 @@ void FixNEB::min_post_force(int vflag)
		nlen = 0.0;
		double tlen = 0.0;
		double gradnextlen = 0.0;
		double dotFreeEndIniOld = 0.0;
		double dotFreeEndFinalOld = 0.0;

		dotgrad = gradlen = dotpath = dottangrad = 0.0;

		@@ -440,7 +437,7 @@ void FixNEB::min_post_force(int vflag)
		gradlen = sqrt(bufout[3]);
		gradnextlen = sqrt(bufout[4]);
		dotpath = bufout[5];
		dottangrag = bufout[6];
		dottangrad = bufout[6];
		dotgrad = bufout[7];

		// normalize tangent vector
		@@ -557,7 +554,6 @@ void FixNEB::min_post_force(int vflag)
		if (ireplica == 0 \|\| ireplica == nreplica-1) return ;

		double AngularContr;
		double thetapath;
		dotpath = dotpath/(plen*nlen);
		AngularContr = 0.5 (1+cos(MY_PI dotpath));

		@@ -579,8 +575,6 @@ void FixNEB::min_post_force(int vflag)
		MPI_Allreduce(&dot,&dotall,1,MPI_DOUBLE,MPI_SUM,world);
		dot=dotall;

		// double prefactor, prefSpring;
		double ToDisp;
		if (ireplica == rclimber)
		prefactor = -2.0*dot;
		else {

src/REPLICA/neb.cpp

+27 −24

Original line number	Diff line number	Diff line
		@@ -214,30 +214,33 @@ void NEB::run()
		update->minimize->setup();

		if (me_universe == 0) {
		if (universe->uscreen)
		if (Verbose)
		if (universe->uscreen) {
		if (Verbose) {
		fprintf(universe->uscreen,"Step MaxReplicaForce MaxAtomForce "
		"GradV0 GradV1 GradVc "
		"EBF EBR RDT "
		"RD1 PE1 RD2 PE2 ... RDN PEN pathangle1 angletangrad1 anglegrad1 gradV1 ReplicaForce1 MaxAtomForce1 pathangle2 angletangrad2 ... ReplicaForceN MaxAtomForceN\n");
		else

		"GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... "
		"RDN PEN pathangle1 angletangrad1 anglegrad1 gradV1 "
		"ReplicaForce1 MaxAtomForce1 pathangle2 angletangrad2 "
		"... ReplicaForceN MaxAtomForceN\n");
		} else {
		fprintf(universe->uscreen,"Step MaxReplicaForce MaxAtomForce "
		"GradV0 GradV1 GradVc "
		"EBF EBR RDT "
		"RD1 PE1 RD2 PE2 ... RDN PEN\n");
		if (universe->ulogfile)
		if (Verbose)
		fprintf(universe->ulogfile,"Step MaxReplicaForce MaxAtomForce "
		"GradV0 GradV1 GradVc "
		"EBF EBR RDT "
		"RD1 PE1 RD2 PE2 ... RDN PEN pathangle1 angletangrad1 anglegrad1 gradV1 ReplicaForce1 MaxAtomForce1 pathangle2 angletangrad2 ... ReplicaForceN MaxAtomForceN\n");
		else
		"GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... "
		"RDN PEN\n");
		}
		}

		if (universe->ulogfile) {
		if (Verbose) {
		fprintf(universe->ulogfile,"Step MaxReplicaForce MaxAtomForce "
		"GradV0 GradV1 GradVc "
		"EBF EBR RDT "
		"RD1 PE1 RD2 PE2 ... RDN PEN\n");
		"GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... "
		"RDN PEN pathangle1 angletangrad1 anglegrad1 gradV1 "
		"ReplicaForce1 MaxAtomForce1 pathangle2 angletangrad2 "
		"... ReplicaForceN MaxAtomForceN\n");
		} else {
		fprintf(universe->ulogfile,"Step MaxReplicaForce MaxAtomForce "
		"GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... "
		"RDN PEN\n");
		}
		}
		}
		print_status();

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