diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp index 9401b4a3f4..aaa7f35691 100644 --- a/src/REPLICA/neb.cpp +++ b/src/REPLICA/neb.cpp @@ -182,9 +182,9 @@ void NEB::run() if (ineb == modify->nfix) error->all(FLERR,"NEB requires use of fix neb"); fneb = (FixNEB *) modify->fix[ineb]; - if (Verbose) nall =7; - else nall = 4; - memory->create(all,nreplica,nall,"neb:all"); + if (Verbose) numall =7; + else numall = 4; + memory->create(all,nreplica,numall,"neb:all"); rdist = new double[nreplica]; // initialize LAMMPS @@ -582,7 +582,7 @@ void NEB::print_status() MPI_Allgather(&fnorminf,1,MPI_DOUBLE,&fmaxatomInRepl[0],1,MPI_DOUBLE,roots); } - double one[nall]; + double one[numall]; one[0] = fneb->veng; one[1] = fneb->plen; one[2] = fneb->nlen; @@ -598,8 +598,8 @@ void NEB::print_status() if (output->thermo->normflag) one[0] /= atom->natoms; if (me == 0) - MPI_Allgather(one,nall,MPI_DOUBLE,&all[0][0],nall,MPI_DOUBLE,roots); - MPI_Bcast(&all[0][0],nall*nreplica,MPI_DOUBLE,0,world); + MPI_Allgather(one,numall,MPI_DOUBLE,&all[0][0],numall,MPI_DOUBLE,roots); + MPI_Bcast(&all[0][0],numall*nreplica,MPI_DOUBLE,0,world); rdist[0] = 0.0; for (int i = 1; i < nreplica; i++) diff --git a/src/REPLICA/neb.h b/src/REPLICA/neb.h index 12a103284f..2a03496e59 100644 --- a/src/REPLICA/neb.h +++ b/src/REPLICA/neb.h @@ -50,7 +50,7 @@ class NEB : protected Pointers { char *infile; // name of file containing final state class FixNEB *fneb; - int nall; // per-replica dimension of array all + int numall; // per-replica dimension of array all double **all; // PE,plen,nlen,gradvnorm from each replica double *rdist; // normalize reaction distance, 0 to 1 double *freplica; // force on an image