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synchronize neb/spin with bugfixes for neb

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This commit is contained in:
Axel Kohlmeyer
2024-11-08 20:56:28 -05:00
parent a445545ffb
commit fb758d951f
1 changed files with 19 additions and 11 deletions
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30
src/SPIN/neb_spin.cpp
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@ -164,8 +164,10 @@ void NEBSpin::run()
// create MPI communicator for root proc from each world
int color;
if (me == 0) color = 0;
else color = 1;
if (me == 0)
color = 0;
else
color = MPI_UNDEFINED;
MPI_Comm_split(uworld,color,0,&roots);
// search for neb_spin fix, allocate it
@ -728,19 +730,21 @@ void NEBSpin::print_status()
local_norm_inf = MAX(temp_inf,local_norm_inf);
}
double fmaxreplica;
MPI_Allreduce(&tnorm2,&fmaxreplica,1,MPI_DOUBLE,MPI_MAX,roots);
double fmaxreplica = 0.0;
double fmaxatom = 0.0;
double fnorminf = 0.0;
MPI_Allreduce(&local_norm_inf,&fnorminf,1,MPI_DOUBLE,MPI_MAX,world);
double fmaxatom;
MPI_Allreduce(&fnorminf,&fmaxatom,1,MPI_DOUBLE,MPI_MAX,roots);
if (verbose) {
freplica = new double[nreplica];
MPI_Allgather(&tnorm2,1,MPI_DOUBLE,&freplica[0],1,MPI_DOUBLE,roots);
fmaxatomInRepl = new double[nreplica];
MPI_Allgather(&fnorminf,1,MPI_DOUBLE,&fmaxatomInRepl[0],1,MPI_DOUBLE,roots);
if (me == 0) {
MPI_Allreduce(&tnorm2,&fmaxreplica,1,MPI_DOUBLE,MPI_MAX,roots);
MPI_Allreduce(&fnorminf,&fmaxatom,1,MPI_DOUBLE,MPI_MAX,roots);
if (verbose) {
freplica = new double[nreplica];
MPI_Allgather(&tnorm2,1,MPI_DOUBLE,&freplica[0],1,MPI_DOUBLE,roots);
fmaxatomInRepl = new double[nreplica];
MPI_Allgather(&fnorminf,1,MPI_DOUBLE,&fmaxatomInRepl[0],1,MPI_DOUBLE,roots);
}
}
double one[7];
@ -828,5 +832,9 @@ void NEBSpin::print_status()
fprintf(ulogfile,"\n");
fflush(ulogfile);
}
if ((me == 0) && verbose) {
delete[] freplica;
delete[] fmaxatomInRepl;
}
}
}