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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6476 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-06-28 16:07:57 +00:00
parent f17f012bb8
commit 85aa73903c
2 changed files with 18 additions and 14 deletions
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25
src/finish.cpp
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@ -46,7 +46,6 @@ void Finish::end(int flag)
int loopflag,minflag,prdflag,tadflag,timeflag,fftflag,histoflag,neighflag;
double time,tmp,ave,max,min;
double time_loop,time_other;
bigint natoms;
int me,nprocs;
MPI_Comm_rank(world,&me);
@ -83,20 +82,16 @@ void Finish::end(int flag)
time_loop = tmp/nprocs;
// overall loop time
// use actual natoms, in case atoms were lost
bigint nblocal = atom->nlocal;
MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (me == 0) {
if (screen) fprintf(screen,
"Loop time of %g on %d procs for %d steps with "
BIGINT_FORMAT " atoms\n",
time_loop,nprocs,update->nsteps,natoms);
time_loop,nprocs,update->nsteps,atom->natoms);
if (logfile) fprintf(logfile,
"Loop time of %g on %d procs for %d steps with "
BIGINT_FORMAT " atoms\n",
time_loop,nprocs,update->nsteps,natoms);
time_loop,nprocs,update->nsteps,atom->natoms);
}
if (time_loop == 0.0) time_loop = 1.0;
@ -585,9 +580,11 @@ void Finish::end(int flag)
fprintf(screen,
"Total # of neighbors = %d\n",static_cast<int> (nall));
else fprintf(screen,"Total # of neighbors = %g\n",nall);
if (natoms > 0) fprintf(screen,"Ave neighs/atom = %g\n",nall/natoms);
if (atom->molecular && natoms > 0)
fprintf(screen,"Ave special neighs/atom = %g\n",nspec_all/natoms);
if (atom->natoms > 0)
fprintf(screen,"Ave neighs/atom = %g\n",nall/atom->natoms);
if (atom->molecular && atom->natoms > 0)
fprintf(screen,"Ave special neighs/atom = %g\n",
nspec_all/atom->natoms);
fprintf(screen,"Neighbor list builds = %d\n",neighbor->ncalls);
fprintf(screen,"Dangerous builds = %d\n",neighbor->ndanger);
}
@ -596,9 +593,11 @@ void Finish::end(int flag)
fprintf(logfile,
"Total # of neighbors = %d\n",static_cast<int> (nall));
else fprintf(logfile,"Total # of neighbors = %g\n",nall);
if (natoms > 0) fprintf(logfile,"Ave neighs/atom = %g\n",nall/natoms);
if (atom->molecular && natoms > 0)
fprintf(logfile,"Ave special neighs/atom = %g\n",nspec_all/natoms);
if (atom->natoms > 0)
fprintf(logfile,"Ave neighs/atom = %g\n",nall/atom->natoms);
if (atom->molecular && atom->natoms > 0)
fprintf(logfile,"Ave special neighs/atom = %g\n",
nspec_all/atom->natoms);
fprintf(logfile,"Neighbor list builds = %d\n",neighbor->ncalls);
fprintf(logfile,"Dangerous builds = %d\n",neighbor->ndanger);
}