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Added tad example

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5477 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2011-01-05 00:30:27 +00:00
parent 55e8b2bee6
commit 2b8ae7a82f
3 changed files with 151 additions and 3 deletions
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96
src/finish.cpp
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@ -43,7 +43,7 @@ void Finish::end(int flag)
{
int i,m,nneigh,nneighfull;
int histo[10];
int loopflag,minflag,prdflag,timeflag,fftflag,histoflag,neighflag;
int loopflag,minflag,prdflag,tadflag,timeflag,fftflag,histoflag,neighflag;
double time,tmp,ave,max,min;
double time_loop,time_other;
bigint natoms;
@ -57,9 +57,10 @@ void Finish::end(int flag)
// flag = 0 = just loop summary
// flag = 1 = dynamics or minimization
// flag = 2 = PRD
// flag = 3 = TAD
loopflag = 1;
minflag = prdflag = timeflag = fftflag = histoflag = neighflag = 0;
minflag = prdflag = tadflag = timeflag = fftflag = histoflag = neighflag = 0;
if (flag == 1) {
if (update->whichflag == 2) minflag = 1;
@ -69,6 +70,10 @@ void Finish::end(int flag)
if (flag == 2) {
prdflag = histoflag = neighflag = 1;
}
if (flag == 3) {
tadflag = histoflag = neighflag = 1;
}
// loop stats
@ -155,7 +160,6 @@ void Finish::end(int flag)
}
}
// PRD stats using PAIR,BOND,KSPACE for dephase,dynamics,quench
if (prdflag) {
@ -216,6 +220,92 @@ void Finish::end(int flag)
}
}
// TAD stats using PAIR,BOND,KSPACE for neb,dynamics,quench
if (tadflag) {
if (me == 0) {
if (screen) fprintf(screen,"\n");
if (logfile) fprintf(logfile,"\n");
}
if (screen) fprintf(screen,"TAD stats:\n");
if (logfile) fprintf(logfile,"TAD stats:\n");
time = timer->array[TIME_PAIR];
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
time = tmp/nprocs;
if (me == 0) {
if (screen)
fprintf(screen," NEB time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
if (logfile)
fprintf(logfile," NEB time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
}
time = timer->array[TIME_BOND];
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
time = tmp/nprocs;
if (me == 0) {
if (screen)
fprintf(screen," Dynamics time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
if (logfile)
fprintf(logfile," Dynamics time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
}
time = timer->array[TIME_KSPACE];
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
time = tmp/nprocs;
if (me == 0) {
if (screen)
fprintf(screen," Quench time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
if (logfile)
fprintf(logfile," Quench time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
}
time = timer->array[TIME_COMM];
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
time = tmp/nprocs;
if (me == 0) {
if (screen)
fprintf(screen," Comm time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
if (logfile)
fprintf(logfile," Comm time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
}
time = timer->array[TIME_OUTPUT];
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
time = tmp/nprocs;
if (me == 0) {
if (screen)
fprintf(screen," Output time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
if (logfile)
fprintf(logfile," Output time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
}
time = time_other;
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
time = tmp/nprocs;
if (me == 0) {
if (screen)
fprintf(screen," Other time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
if (logfile)
fprintf(logfile," Other time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
}
}
// timing breakdowns
if (timeflag) {