<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Lorenzo,<div class="">thanks you for your prompt response. This is actually the case:</div><div class=""> Parallel version (MPI & OpenMP), running on 2400 processor cores<br class=""> Number of MPI processes: 2400<br class=""> Threads/MPI process: 1<br class=""><br class=""> MPI processes distributed on 100 nodes<br class=""> K-points division: npool = 2<br class=""> R & G space division: proc/nbgrp/npool/nimage = 1200<br class=""> wavefunctions fft division: Y-proc x Z-proc = 2 600<br class=""> wavefunctions fft division: task group distribution<br class=""> #TG x Z-proc = 2 600<br class=""><br class=""><div><br class=""></div><div>So, it is explained also why the time used to compute 10 k-points coincides with the whole calculation</div><div>computational time.</div><div><br class=""></div><div>Maybe, for the sake of clarity, it could be really explanatory if in the output in would be explicitly </div><div>mentioned that only the output from pool #1 is give.</div><div><br class=""></div><div>Thank you again,</div><div><br class=""></div><div> Giovanni</div><div><br class=""></div><div><br class=""></div><div><br class=""></div><div><blockquote type="cite" class=""><div class="">On 8 Apr 2019, at 12:37, Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" class="">paulatz@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><span style="caret-color: rgb(0, 0, 0); font-family: Menlo-Regular; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Dear Giovanni,</span><br style="caret-color: rgb(0, 0, 0); font-family: Menlo-Regular; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Menlo-Regular; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">if you are using pools, only a fraction of the k-points will be enumerated in the NSCF calculation.</span><br style="caret-color: rgb(0, 0, 0); font-family: Menlo-Regular; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Menlo-Regular; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">kind regards</span><br style="caret-color: rgb(0, 0, 0); font-family: Menlo-Regular; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><br style="caret-color: rgb(0, 0, 0); font-family: Menlo-Regular; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Menlo-Regular; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">On 08/04/2019 12:07, Giovanni Cantele wrote:</span><br style="caret-color: rgb(0, 0, 0); font-family: Menlo-Regular; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><blockquote type="cite" style="font-family: Menlo-Regular; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">Dear all,<br class="">I’ve experienced a “strange” (?) behaviour in an NSCF calculation. I’m using Quantum-ESPRESSO v. 6.4 on CINECA-Marconi.<br class="">The calculation is with no symmetry ("No symmetry found”) and lists 19 k-points at the beginning of the calculation.<br class="">In the input the k-point specification is obtained through<br class="">K_POINTS { automatic }<br class="">36 1 1 0 0 0<br class="">If I<br class="">grep "k =.*bands " NSCF.out | wc<br class="">19 lines are correctly found in the output.<br class="">However<br class="">grep "Computing" NSCF.out<br class="">returns<br class=""> Computing kpt #: 1<br class=""> Computing kpt #: 2<br class=""> Computing kpt #: 3<br class=""> Computing kpt #: 4<br class=""> Computing kpt #: 5<br class=""> Computing kpt #: 6<br class=""> Computing kpt #: 7<br class=""> Computing kpt #: 8<br class=""> Computing kpt #:<br class=""> Computing kpt #: 10<br class="">as if only 10 k-points were considered in the calculation. Even more strangely, by analizing the cpu-time information, I get<br class=""> Computing kpt #: 1<br class=""> c_bands: 56 eigenvalues not converged<br class=""> total cpu time spent up to now is 13728.9 secs<br class="">[….]<br class=""> Computing kpt #: 10<br class=""> c_bands: 48 eigenvalues not converged<br class=""> total cpu time spent up to now is 133710.2 secs<br class="">that is, the time for 10 k-points, is about 10 times that for a single k-point. However, the full calculation takes<br class=""> PWSCF : 1d13h59m CPU 1d15h18m WALL<br class="">about 1d and 13 hours, that is 37 hours that correspond to about 133000 seconds. So it seems that the whole calculation<br class="">takes the same time as taken for the first 10 k-points.<br class="">So, the questions are:<br class="">1) why only 10 “Computing ….” lines are printed in output?<br class="">2) How can I be sure that the code effectively computed the k-points from 11 to 19 (and if it did not do it, what are<br class="">the eigenvalues printed at the and of the output for those k-points)?<br class="">Maybe I’m missing something very trivial (in the case I apologise for that!), but I cannot figure out what!<br class="">I also checked PW/src/c_bands.f90 and it seems that the line<br class=""> IF ( iverbosity > 0 ) WRITE( stdout, 9001 ) ik<br class="">is within the loop<br class="">k_loop: DO ik = ik_+1, nks<br class="">so the printing of the message with format<br class="">9001 FORMAT(/' Computing kpt #: ',I5 )<br class="">should occur for either all k-points or none of them.<br class="">I thank you in advance for any suggestion.<br class="">Giovanni<br class="">--<span class="Apple-converted-space"> </span><br class="">Giovanni Cantele, PhD<br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy<br class="">e-mail:<span class="Apple-converted-space"> </span><a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</a><span class="Apple-converted-space"> </span><<a href="mailto:giovanni.cantele@spin.cnr.it" class="">mailto:giovanni.cantele@spin.cnr.it</a>><br class=""><a href="mailto:gcantele@gmail.com" class="">gcantele@gmail.com</a><span class="Apple-converted-space"> </span><<a href="mailto:gcantele@gmail.com" class="">mailto:gcantele@gmail.com</a>><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class="">Web page:<a href="https://sites.google.com/view/giovanni-cantele" class="">https://sites.google.com/view/giovanni-cantele</a><br class="">_______________________________________________<br class="">users mailing list<br class=""><a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br class=""></blockquote><br style="caret-color: rgb(0, 0, 0); font-family: Menlo-Regular; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Menlo-Regular; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">--<span class="Apple-converted-space"> </span></span><br style="caret-color: rgb(0, 0, 0); font-family: Menlo-Regular; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Menlo-Regular; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Lorenzo Paulatto - Paris</span><br style="caret-color: rgb(0, 0, 0); font-family: Menlo-Regular; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Menlo-Regular; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; 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font-family: Menlo-Regular; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><a href="mailto:users@lists.quantum-espresso.org" style="font-family: Menlo-Regular; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">users@lists.quantum-espresso.org</a><br style="caret-color: rgb(0, 0, 0); font-family: Menlo-Regular; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" style="font-family: Menlo-Regular; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote></div><br class=""><div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">-- <br class=""><br class="">Giovanni Cantele, PhD</span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy</span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class=""><a href="mailto:giovanni.cantele@spin.cnr.it" class="">e-mail: giovanni.cantele@spin.cnr.it</a></span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""> <a href="mailto:gcantele@gmail.com" class="">gcantele@gmail.com</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class="">Web page:<span class="Apple-converted-space"> </span></span><a href="https://sites.google.com/view/giovanni-cantele" class="">https://sites.google.com/view/giovanni-cantele</a></div></div></div></div>
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