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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1743 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-04-14 20:50:48 +00:00
parent 1a366ff82d
commit b1181dd900
12 changed files with 140 additions and 376 deletions
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46
src/finish.cpp
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@ -88,29 +88,43 @@ void Finish::end(int flag)
if (me == 0) {
if (screen) {
fprintf(screen,"Minimization stats:\n");
fprintf(screen," E initial, next-to-last, final = %g %g %g\n",
fprintf(screen," Stopping criterion = %s\n",
update->minimize->stopstr);
fprintf(screen," Energy initial, next-to-last, final = \n"
" %18.12g %18.12g %18.12g\n",
update->minimize->einitial,update->minimize->eprevious,
update->minimize->efinal);
fprintf(screen," Gradient 2-norm init/final= %g %g\n",
update->minimize->gnorm2_init,update->minimize->gnorm2_final);
fprintf(screen," Gradient inf-norm init/final= %g %g\n",
update->minimize->gnorminf_init,
update->minimize->gnorminf_final);
fprintf(screen," Iterations = %d\n",update->minimize->niter);
fprintf(screen," Force evaluations = %d\n",update->minimize->neval);
fprintf(screen," Force two-norm initial, final = %g %g\n",
update->minimize->fnorm2_init,update->minimize->fnorm2_final);
fprintf(screen," Force max component initial, final = %g %g\n",
update->minimize->fnorminf_init,
update->minimize->fnorminf_final);
fprintf(screen," Final line search alpha, max atom move = %g %g\n",
update->minimize->alpha_final,
update->minimize->alpha_final*
update->minimize->fnorminf_final);
fprintf(screen," Iterations, force evaluations = %d %d\n",
update->minimize->niter,update->minimize->neval);
}
if (logfile) {
fprintf(logfile,"Minimization stats:\n");
fprintf(logfile," E initial, next-to-last, final = %g %g %g\n",
fprintf(logfile," Stopping criterion = %s\n",
update->minimize->stopstr);
fprintf(logfile," Energy initial, next-to-last, final = \n"
" %18.12g %18.12g %18.12g\n",
update->minimize->einitial,update->minimize->eprevious,
update->minimize->efinal);
fprintf(logfile," Gradient 2-norm init/final= %g %g\n",
update->minimize->gnorm2_init,update->minimize->gnorm2_final);
fprintf(logfile," Gradient inf-norm init/final= %g %g\n",
update->minimize->gnorminf_init,
update->minimize->gnorminf_final);
fprintf(logfile," Iterations = %d\n",update->minimize->niter);
fprintf(logfile," Force evaluations = %d\n",update->minimize->neval);
fprintf(logfile," Force two-norm initial, final = %g %g\n",
update->minimize->fnorm2_init,update->minimize->fnorm2_final);
fprintf(logfile," Force max component initial, final = %g %g\n",
update->minimize->fnorminf_init,
update->minimize->fnorminf_final);
fprintf(logfile," Final line search alpha, max atom move = %g %g\n",
update->minimize->alpha_final,
update->minimize->alpha_final*
update->minimize->fnorminf_final);
fprintf(logfile," Iterations, force evaluations = %d %d\n",
update->minimize->niter,update->minimize->neval);
}
}
if (me == 0) {