corrected the initial free end (c97415ae) · Commits · 郑智淋 / lammps

src/REPLICA/fix_neb.cpp

+11 −6

Original line number	Diff line number	Diff line
		@@ -48,6 +48,9 @@ FixNEB::FixNEB(LAMMPS lmp, int narg, char *arg) :
		tagsendall(NULL), tagrecvall(NULL), counts(NULL),
		displacements(NULL)
		{



		if (narg < 4) error->all(FLERR,"Illegal fix neb command");

		kspring = force->numeric(FLERR,arg[3]);
		@@ -282,7 +285,7 @@ void FixNEB::min_post_force(int vflag)
		MPI_Bcast(&vnext,1,MPI_DOUBLE,0,world);
		}

		if (FreeEndFinal && (update->ntimestep == 0)) EFinalIni = veng;
		if (FreeEndFinal && ireplica == nreplica-1 && (update->ntimestep == 0)) EFinalIni = veng;

		if (ireplica == 0) vIni=veng;

		@@ -296,14 +299,16 @@ void FixNEB::min_post_force(int vflag)
		MPI_Bcast(&vIni,1,MPI_DOUBLE,0,world);
		}
		}
		if (FreeEndIni && ireplica == 0) {
		if (me == 0 )

		if (FreeEndIni && ireplica == 0 && (update->ntimestep == 0)) EIniIni = veng;
		/* if (FreeEndIni && ireplica == 0) {
		// if (me == 0 )
		if (update->ntimestep == 0) {
		EIniIni = veng;
		if (cmode == MULTI_PROC)
		MPI_Bcast(&EIniIni,1,MPI_DOUBLE,0,world);
		}
		// if (cmode == MULTI_PROC)
		// MPI_Bcast(&EIniIni,1,MPI_DOUBLE,0,world);
		}
		}*/

		// communicate atoms to/from adjacent replicas to fill xprev,xnext