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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7311 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-12-08 18:32:19 +00:00
parent 16a2afc642
commit b1334c1314
1 changed files with 12 additions and 4 deletions
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16
src/finish.cpp
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@ -17,6 +17,7 @@
#include "stdio.h" #include "stdio.h"
#include "finish.h" #include "finish.h"
#include "timer.h" #include "timer.h"
#include "universe.h"
#include "atom.h" #include "atom.h"
#include "comm.h" #include "comm.h"
#include "force.h" #include "force.h"
@ -55,14 +56,19 @@ void Finish::end(int flag)
// flag = 1 = dynamics or minimization // flag = 1 = dynamics or minimization
// flag = 2 = PRD // flag = 2 = PRD
// flag = 3 = TAD // flag = 3 = TAD
// turn off neighflag for Kspace partition of verlet/split integrator
loopflag = 1; loopflag = 1;
minflag = prdflag = tadflag = timeflag = fftflag = histoflag = neighflag = 0; minflag = prdflag = tadflag = timeflag = fftflag = histoflag = neighflag = 0;
if (flag == 1) { if (flag == 1) {
if (update->whichflag == 2) minflag = 1; if (update->whichflag == 2) minflag = 1;
timeflag = histoflag = neighflag = 1; timeflag = histoflag = 1;
if (strstr(force->kspace_style,"pppm")) fftflag = 1; neighflag = 1;
if (update->whichflag == 1 &&
strcmp(update->integrate_style,"verlet/split") == 0 &&
universe->iworld == 1) neighflag = 0;
if (force->kspace && force->kspace_match("pppm",0)) fftflag = 1;
} }
if (flag == 2) prdflag = histoflag = neighflag = 1; if (flag == 2) prdflag = histoflag = neighflag = 1;
if (flag == 3) tadflag = histoflag = neighflag = 1; if (flag == 3) tadflag = histoflag = neighflag = 1;
@ -408,6 +414,7 @@ void Finish::end(int flag)
// FFT timing statistics // FFT timing statistics
// time3d,time1d = total time during run for 3d and 1d FFTs // time3d,time1d = total time during run for 3d and 1d FFTs
// time_kspace may be 0.0 if another partition is doing Kspace
if (fftflag) { if (fftflag) {
if (me == 0) { if (me == 0) {
@ -439,7 +446,8 @@ void Finish::end(int flag)
double fraction,flop3,flop1; double fraction,flop3,flop1;
if (nsteps) { if (nsteps) {
fraction = time3d/time_kspace*100.0; if (time_kspace) fraction = time3d/time_kspace*100.0;
else fraction = 0.0;
flop3 = nflops/1.0e9/(time3d/4.0/nsteps); flop3 = nflops/1.0e9/(time3d/4.0/nsteps);
flop1 = nflops/1.0e9/(time1d/4.0/nsteps); flop1 = nflops/1.0e9/(time1d/4.0/nsteps);
} else fraction = flop3 = flop1 = 0.0; } else fraction = flop3 = flop1 = 0.0;