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

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
View File

@ -46,7 +46,6 @@ void Finish::end(int flag)
int loopflag,minflag,prdflag,tadflag,timeflag,fftflag,histoflag,neighflag; int loopflag,minflag,prdflag,tadflag,timeflag,fftflag,histoflag,neighflag;
double time,tmp,ave,max,min; double time,tmp,ave,max,min;
double time_loop,time_other; double time_loop,time_other;
bigint natoms;
int me,nprocs; int me,nprocs;
MPI_Comm_rank(world,&me); MPI_Comm_rank(world,&me);
@ -83,20 +82,16 @@ void Finish::end(int flag)
time_loop = tmp/nprocs; time_loop = tmp/nprocs;
// overall loop time // 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 (me == 0) {
if (screen) fprintf(screen, if (screen) fprintf(screen,
"Loop time of %g on %d procs for %d steps with " "Loop time of %g on %d procs for %d steps with "
BIGINT_FORMAT " atoms\n", BIGINT_FORMAT " atoms\n",
time_loop,nprocs,update->nsteps,natoms); time_loop,nprocs,update->nsteps,atom->natoms);
if (logfile) fprintf(logfile, if (logfile) fprintf(logfile,
"Loop time of %g on %d procs for %d steps with " "Loop time of %g on %d procs for %d steps with "
BIGINT_FORMAT " atoms\n", 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; if (time_loop == 0.0) time_loop = 1.0;
@ -585,9 +580,11 @@ void Finish::end(int flag)
fprintf(screen, fprintf(screen,
"Total # of neighbors = %d\n",static_cast<int> (nall)); "Total # of neighbors = %d\n",static_cast<int> (nall));
else fprintf(screen,"Total # of neighbors = %g\n",nall); else fprintf(screen,"Total # of neighbors = %g\n",nall);
if (natoms > 0) fprintf(screen,"Ave neighs/atom = %g\n",nall/natoms); if (atom->natoms > 0)
if (atom->molecular && natoms > 0) fprintf(screen,"Ave neighs/atom = %g\n",nall/atom->natoms);
fprintf(screen,"Ave special neighs/atom = %g\n",nspec_all/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,"Neighbor list builds = %d\n",neighbor->ncalls);
fprintf(screen,"Dangerous builds = %d\n",neighbor->ndanger); fprintf(screen,"Dangerous builds = %d\n",neighbor->ndanger);
} }
@ -596,9 +593,11 @@ void Finish::end(int flag)
fprintf(logfile, fprintf(logfile,
"Total # of neighbors = %d\n",static_cast<int> (nall)); "Total # of neighbors = %d\n",static_cast<int> (nall));
else fprintf(logfile,"Total # of neighbors = %g\n",nall); else fprintf(logfile,"Total # of neighbors = %g\n",nall);
if (natoms > 0) fprintf(logfile,"Ave neighs/atom = %g\n",nall/natoms); if (atom->natoms > 0)
if (atom->molecular && natoms > 0) fprintf(logfile,"Ave neighs/atom = %g\n",nall/atom->natoms);
fprintf(logfile,"Ave special neighs/atom = %g\n",nspec_all/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,"Neighbor list builds = %d\n",neighbor->ncalls);
fprintf(logfile,"Dangerous builds = %d\n",neighbor->ndanger); fprintf(logfile,"Dangerous builds = %d\n",neighbor->ndanger);
} }

7
src/thermo.cpp
View File

@ -372,7 +372,10 @@ bigint Thermo::lost_check()
// if not checking or already warned, just return // if not checking or already warned, just return
if (lostflag == IGNORE) return ntotal; if (lostflag == IGNORE) return ntotal;
if (lostflag == WARN && lostbefore == 1) return ntotal; if (lostflag == WARN && lostbefore == 1) {
atom->natoms = ntotal;
return ntotal;
}
// error message // error message
@ -391,6 +394,8 @@ bigint Thermo::lost_check()
"Lost atoms: original " BIGINT_FORMAT " current " BIGINT_FORMAT, "Lost atoms: original " BIGINT_FORMAT " current " BIGINT_FORMAT,
atom->natoms,ntotal); atom->natoms,ntotal);
if (me == 0) error->warning(str,0); if (me == 0) error->warning(str,0);
atom->natoms = ntotal;
lostbefore = 1; lostbefore = 1;
return ntotal; return ntotal;
} }