<html><head></head><body><div class="ydp4bbf9a91yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div><div>Hi,</div><div><br></div><div>I think I have asked this question before, but still I can not find a clear answer for that.</div><div><br></div><div>I want to do some modifications after the "optimal pme" has been found. See the output below please:</div><div><br></div><div><br></div><div><span>step 4200: timed with pme grid 60 80 56, coulomb cutoff 1.062: 23962.7 M-cycles<br>step 4400: timed with pme grid 60 80 60, coulomb cutoff 1.037: 22837.9 M-cycles<br>step 4600: timed with pme grid 64 80 60, coulomb cutoff 1.000: 22909.9 M-cycles<br> optimal pme grid 48 60 48, coulomb cutoff 1.296<br>step 4900, remaining wall clock time: 6 s <br>Writing final coordinates.<br><br><br></span><div><br></div><div><br></div><div>Depending of different configuration, the step will be changed. The "timed with" is called from <span>src/gromacs/ewald/pme-load-balancing.cpp:<span>pme_load_balance()</span></span>. However, what is done after the optimal point, is not clear because I can not find the printf for that. <br></div><div><br></div><div>I see</div><div><br></div><div><span> if (pme_lb->stage == pme_lb->nstage)<br> {<br> print_grid(fp_err, fp_log, "", "optimal", set, -1);<br> }<br><br></span><div><br></div><div>But I think that is not what I want.</div><div><br></div><div>Any guess?<br></div></div></div><div><br></div><div><br></div><div><br></div><div class="ydp4bbf9a91signature">Regards,<br>Mahmood</div></div></div></body></html>