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rename nall class member to numall to avoid confusion with the common convention nall = atom->nlocal+atom->nghost

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Axel Kohlmeyer
2017-05-22 17:14:38 -04:00
parent 7185db98b4
commit f73fd0625d
2 changed files with 7 additions and 7 deletions
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12
src/REPLICA/neb.cpp
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@ -182,9 +182,9 @@ void NEB::run()
if (ineb == modify->nfix) error->all(FLERR,"NEB requires use of fix neb"); if (ineb == modify->nfix) error->all(FLERR,"NEB requires use of fix neb");
fneb = (FixNEB *) modify->fix[ineb]; fneb = (FixNEB *) modify->fix[ineb];
if (Verbose) nall =7; if (Verbose) numall =7;
else nall = 4; else numall = 4;
memory->create(all,nreplica,nall,"neb:all"); memory->create(all,nreplica,numall,"neb:all");
rdist = new double[nreplica]; rdist = new double[nreplica];
// initialize LAMMPS // initialize LAMMPS
@ -582,7 +582,7 @@ void NEB::print_status()
MPI_Allgather(&fnorminf,1,MPI_DOUBLE,&fmaxatomInRepl[0],1,MPI_DOUBLE,roots); MPI_Allgather(&fnorminf,1,MPI_DOUBLE,&fmaxatomInRepl[0],1,MPI_DOUBLE,roots);
} }
double one[nall]; double one[numall];
one[0] = fneb->veng; one[0] = fneb->veng;
one[1] = fneb->plen; one[1] = fneb->plen;
one[2] = fneb->nlen; one[2] = fneb->nlen;
@ -598,8 +598,8 @@ void NEB::print_status()
if (output->thermo->normflag) one[0] /= atom->natoms; if (output->thermo->normflag) one[0] /= atom->natoms;
if (me == 0) if (me == 0)
MPI_Allgather(one,nall,MPI_DOUBLE,&all[0][0],nall,MPI_DOUBLE,roots); MPI_Allgather(one,numall,MPI_DOUBLE,&all[0][0],numall,MPI_DOUBLE,roots);
MPI_Bcast(&all[0][0],nall*nreplica,MPI_DOUBLE,0,world); MPI_Bcast(&all[0][0],numall*nreplica,MPI_DOUBLE,0,world);
rdist[0] = 0.0; rdist[0] = 0.0;
for (int i = 1; i < nreplica; i++) for (int i = 1; i < nreplica; i++)

2
src/REPLICA/neb.h
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@ -50,7 +50,7 @@ class NEB : protected Pointers {
char *infile; // name of file containing final state char *infile; // name of file containing final state
class FixNEB *fneb; 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 **all; // PE,plen,nlen,gradvnorm from each replica
double *rdist; // normalize reaction distance, 0 to 1 double *rdist; // normalize reaction distance, 0 to 1
double *freplica; // force on an image double *freplica; // force on an image