<div dir="ltr">I find that in the version svn rev. 12863 the corrections suggested by Simone is required.<div><br><div><span style="font-size:12.8px">In PW/src/electrons.f90 comment line numbers 1235 - 1236</span><br></div><div>In PW/src/exx.f90 comment line numbers 2825 - 2826<br></div><div><br></div><div>Best wishes,</div><div>Biswajit</div></div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div>Biswajit Santra</div><div>Mobile: +1-609-227-9202</div><div><a href="http://www.princeton.edu/~bsantra/" style="font-size:12.8px" target="_blank">http://www.princeton.edu/~bsantra/</a><br></div></div></div></div></div>
<br><div class="gmail_quote">On Fri, Sep 16, 2016 at 5:58 PM, Biswajit Santra <span dir="ltr"><<a href="mailto:bishalya@gmail.com" target="_blank">bishalya@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Paolo,<div><br></div><div>Thanks you very much.</div><div><br></div><div>Does the svn rev. 12863 already contain the correction suggested by Simmone? I found that those lines are uncommented.</div><div><br></div><div>I used the flag -D__EXX_ACE in DFLAGS, so all files were compiled with this flag. I did not see any error in the compilation. Inside the output of the job I ran I do see the ACE is called. E-ACE is printed and the cpu timings in the related subroutines are also printed.</div><div><div> aceupdate : 1.04s CPU 1.31s WALL ( 72 calls)</div><div> vexxace : 32.13s CPU 34.44s WALL ( 1062 calls)</div><div> aceinit : 431.72s CPU 587.74s WALL ( 72 calls)</div></div><div><br></div><div>Best wishes,</div><div>Biswajit</div></div><div class="gmail_extra"><span class=""><br clear="all"><div><div data-smartmail="gmail_signature"><div dir="ltr"><div><div>Biswajit Santra</div><div>Mobile: <a href="tel:%2B1-609-227-9202" value="+16092279202" target="_blank">+1-609-227-9202</a></div><div><a href="http://www.princeton.edu/~bsantra/" style="font-size:12.8px" target="_blank">http://www.princeton.edu/~<wbr>bsantra/</a><br></div></div></div></div></div>
<br></span><div><div class="h5"><div class="gmail_quote">On Fri, Sep 16, 2016 at 4:26 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><br><div class="gmail_extra"><div class="gmail_quote"><span>On Fri, Sep 16, 2016 at 4:58 PM, Biswajit Santra <span dir="ltr"><<a href="mailto:bishalya@gmail.com" target="_blank">bishalya@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><br><div>So far, I just did one test calculation with ACE. I did not see any significant change in the computational time. Could you tell me what is your experience in this regard?</div></div></blockquote><div><br></div></span><div>it is definitely faster. Please verify that ACE is really compiled: contrary to what I said, you need to compile with option __ACE_EXX electrons.f90 and h_psi.f90 in addition to exx.f90. The svn version already contains fixes for the parallel case.<span><font color="#888888"><br><br></font></span></div><span><font color="#888888"><div>Paolo <br></div></font></span><div><div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><br></div><div>Best wishes,</div><div>Biswajit</div><div><br></div></div><div class="gmail_extra"><br clear="all"><div><div data-smartmail="gmail_signature"><div dir="ltr"><div><div>Biswajit Santra</div><div>Mobile: <a href="tel:%2B1-609-227-9202" value="+16092279202" target="_blank">+1-609-227-9202</a></div><div><a href="http://www.princeton.edu/~bsantra/" style="font-size:12.8px" target="_blank">http://www.princeton.edu/~bsan<wbr>tra/</a><br></div></div></div></div></div>
<br><div class="gmail_quote">On Fri, Sep 16, 2016 at 3:23 AM, Simone Piccinin <span dir="ltr"><<a href="mailto:piccinin@iom.cnr.it" target="_blank">piccinin@iom.cnr.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">Dear Biswajit,<div><br></div><div>I'm testing ACE in QE6.0-beta too, and I noticed the total energy changes with the number of pools.</div><div>I contacted Ivan Carnimeo here at SISSA, the guy who coded ACE, and it turns out there's a bug. </div><div><br></div><div>You need to comment these 2 lines:</div><div><div><br></div><div>CALL mp_sum( exxenergyace, intra_bgrp_comm)</div><div>CALL mp_sum( exxenergyace, inter_pool_comm )</div><div><br></div><div>inside exxenergyace, as well as:</div><div><br></div><div>CALL mp_sum( eexx, intra_bgrp_comm)</div><div>CALL mp_sum( eexx, inter_pool_comm )</div><div><br></div><div>inside aceinit.</div></div><div><br></div><div>I did not yet test whether these changes give a npoool-independent total energy.</div><div><br></div><div>Best regards,</div><div>Simone</div><div><br></div><div><br><div><div><div><div>On Sep 14, 2016, at 22:21 PM, Biswajit Santra wrote:</div><br></div></div><blockquote type="cite"><div><div><div dir="ltr"><div>Hello,</div><div><br></div><div>I find that <span style="color:rgb(102,102,102);font-family:courier,monospace;font-size:11.68px;line-height:14.016px">Lin Lin's ACE (Adaptively Compressed Exchange) for hybrid functionals </span>is implemented in the espresso-6.0-beta version.</div><div><br></div><div>I am interested in using/testing this functionality. Is it possible to provide the necessary keywords related to ACE or the place to find it?</div><div><br></div><div>Thank you very much.</div><div><br></div><div>Best wishes,</div><div>Biswajit</div><br clear="all"><div><div><div dir="ltr"><div><div>Biswajit Santra</div><div>Mobile: <a href="tel:%2B1-609-227-9202" value="+16092279202" target="_blank">+1-609-227-9202</a></div><div><a href="http://www.princeton.edu/~bsantra/" style="font-size:12.8px" target="_blank">http://www.princeton.edu/~bsan<wbr>tra/</a><br></div></div></div></div></div>
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<div style="word-wrap:break-word"><div style="word-wrap:break-word"><span style="border-collapse:separate;color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;font-size:medium"><div style="word-wrap:break-word"><span style="border-collapse:separate;color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;font-size:medium"><div style="word-wrap:break-word"><span style="border-collapse:separate;color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;font-size:medium"><div style="word-wrap:break-word"><span style="border-collapse:separate;color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;font-size:medium"><div style="word-wrap:break-word"><span style="border-collapse:separate;color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;font-size:medium"><div style="word-wrap:break-word"><div><div>---</div><div>Simone Piccinin</div><div>CNR-IOM c/o SISSA</div><div>Via Bonomea 265</div><div>34136 Trieste</div><div>Tel: <a href="tel:%2B39-040-3787317" value="+390403787317" target="_blank">+39-040-3787317</a></div><div>email: <a href="mailto:piccinin@iom.cnr.it" target="_blank">piccinin@iom.cnr.it</a></div></div></div></span></div></span></div></span></div></span></div></span></div></div>
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