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<p class="MsoNormal">Dear QE users,</p>
<p class="MsoNormal">I compiled the pw.x on a local computer,</p>
<p class="MsoNormal">The program runs smoothly, however, I found that the initial step during the SCF is very slow,</p>
<p class="MsoNormal">For example:</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">[ac57hogdiz@login03 test_smaller_cutoffs]$ grep -a time espresso.pwo</p>
<p class="MsoNormal"> total cpu time spent up to now is 788.2 secs</p>
<p class="MsoNormal"> total cpu time spent up to now is 997.8 secs</p>
<p class="MsoNormal"> total cpu time spent up to now is 1073.4 secs</p>
<p class="MsoNormal"> total cpu time spent up to now is 1133.0 secs</p>
<p class="MsoNormal"> total cpu time spent up to now is 1189.4 secs</p>
<p class="MsoNormal"> total cpu time spent up to now is 1261.5 secs</p>
<p class="MsoNormal"> total cpu time spent up to now is 1371.5 secs</p>
<p class="MsoNormal"> total cpu time spent up to now is 1655.6 secs</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">as you see the initialization step takes about 800 seconds, but following steps take only 100 seconds.</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I have tested several different types of jobs using different initial structures, species, etc. They all suffer from the slow initialization.</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Is there any suggestions that I can improve the efficiency?</p>
<p class="MsoNormal">Thank you very much in advance.</p>
<p class="MsoNormal">Best,<br>
Gen</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986">
Mail</a> for Windows</p>
<p class="MsoNormal"><o:p> </o:p></p>
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