Respected Sir, How much computational power is sufficient? (for 47 atoms, HSE). ( The maximum I employed is 2.4 GHz 120 core. I tried in high memory node with 1.5 TB RAM & 80 core also )
Thank You Nawaf A MSc Energy Science student IIT Bombay On Thu, Apr 2, 2020 at 3:30 PM <[email protected]> wrote: > Send users mailing list submissions to > [email protected] > > To subscribe or unsubscribe via the World Wide Web, visit > https://lists.quantum-espresso.org/mailman/listinfo/users > or, via email, send a message with subject or body 'help' to > [email protected] > > You can reach the person managing the list at > [email protected] > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of users digest..." > > > Today's Topics: > > 1. Re: misbehaving pp.x for plot_num 3 (Paolo Giannozzi) > 2. Videos of the "Virtual Edition" Wannier90 School online on > Materials Cloud Learn (Giovanni Pizzi) > 3. Problem using hse calculation (Nawaf A) > 4. Re: Problem using hse calculation (Lorenzo Paulatto) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 1 Apr 2020 14:24:12 +0200 > From: Paolo Giannozzi <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: Re: [QE-users] misbehaving pp.x for plot_num 3 > Message-ID: > < > capmgbcukq17lvjaimueehzwqw9k8jhj28ygwd708nnl7bqi...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > On Wed, Apr 1, 2020 at 8:27 AM <[email protected]> wrote: > > Maybe the manual is not very clear. > > > > or maybe it is clear but wrong: for plot_num=3, it says > > emax upper boundary of energy grid (in eV). > If not specified, LDOS is computed just for energy > emin > > Paolo > > The ldos is always computed from emin to emax. If you specify values for > > emin or emax, the program will use them; otherwise it assumes the lowest > > and highest computed levels as emin and emax. > > Hope it helps > > Pietro > > > > > > > > > > > > Il 1 apr 2020 6:17 AM, Christoph Wolf <[email protected]> ha > > scritto: > > > > Dear all, > > > > I think pp.x does not follow the rule printed in the manual in the latest > > version 6.5. The manual says that if emax is not specified the LDOS will > > only be integrated for emin, however in my test it still calculates it > for > > other energies as well: > > > > &inputpp > > prefix = "agmgofe", > > outdir = "./tmp", > > plot_num=3, > > filplot = "wf.dat" > > * emin = -.8283* > > degauss_ldos = 0.1 ! in eV ! > > / > > > > > > output: > > > > Calling punch_plot, plot_num = 3 > > > > Energy = -0.82830 eV, broadening = 0.10000eV > > Writing data to file wf.dat001 > > > > Calling punch_plot, plot_num = 3 > > > > Energy = -0.72830 eV, broadening = 0.10000eV > > Writing data to file wf.dat002 > > > > Calling punch_plot, plot_num = 3 > > > > Energy = -0.62830 eV, broadening = 0.10000eV > > Writing data to file wf.dat003 > > > > Calling punch_plot, plot_num = 3 > > > > Energy = -0.52830 eV, broadening = 0.10000eV > > Writing data to file wf.dat004 > > > > Calling punch_plot, plot_num = 3 > > > > Energy = -0.42830 eV, broadening = 0.10000eV > > Writing data to file wf.dat005 > > > > Calling punch_plot, plot_num = 3 > > > > Energy = -0.32830 eV, broadening = 0.10000eV > > Writing data to file wf.dat006 > > > > Calling punch_plot, plot_num = 3 > > > > Energy = -0.22830 eV, broadening = 0.10000eV > > Writing data to file wf.dat007 > > > > ... > > > > until it reaches Ef. Seems like emax also defaults to Ef > > > > to avoid this behavior emax has to be set to the same as emin. > > > > Best, > > Chris > > -- > > Postdoctoral Researcher > > Center for Quantum Nanoscience, Institute for Basic Science > > Ewha Womans University, Seoul, South Korea > > > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso > ) > > users mailing list [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20200401/ab3f3eed/attachment-0001.html > > > > ------------------------------ > > Message: 2 > Date: Wed, 1 Apr 2020 17:30:21 +0000 > From: Giovanni Pizzi <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: [QE-users] Videos of the "Virtual Edition" Wannier90 School > online on Materials Cloud Learn > Message-ID: <[email protected]> > Content-Type: text/plain; charset="utf-8" > > Dear all, > > We are glad to inform you that the video recordings of the first "Virtual > Edition? of the Wannier90 School [1] are now all available in the Learn > section of Materials Cloud, at this link: > > > https://www.materialscloud.org/learn/sections/C8ad91/wannier90-v3-0-school-virtual-edition-2020 > > Beside the videos, the Learn section also includes: > - the slides of the presentations; > - the list of all questions asked during the presentations, with detailed > replies by the speakers; > - all tutorial hands-on materials. > > In particular, the tutorial was run on the "Quantum Mobile" Virtual > Machine<https://www.materialscloud.org/work/quantum-mobile> that made it > very easy for all 30+ participants to quickly get started with the various > codes presented (Quantum ESPRESSO, Wannier90, WannierTools, AiiDA, EPW, > ...) with almost zero setup time. > > As an additional benefit, anybody can download again the Quantum Mobile > [2] and run the same tutorials, even if they could not attend the event. > > We believe that these virtual events can be very effective and can become > a model for the future, even when travel restrictions will be lifted, with > the additional advantages of allowing a broader and more diverse audience, > and of reducing our carbon footprint, under the slogan "less carbon, more > silicon"! > > Best regards, > Giovanni Pizzi, on behalf of all event organisers > > [1] http://www.wannier.org/events/school-2020-virtual-edition/ > [2] The tutorial was run using version 20.03.1: > https://github.com/marvel-nccr/quantum-mobile/releases/tag/20.03.1 > > PS: sorry if you received this message multiple times, but we felt this > could be relevant also to the Quantum ESPRESSO community > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20200401/359e0e32/attachment-0001.html > > > > ------------------------------ > > Message: 3 > Date: Thu, 2 Apr 2020 11:01:58 +0530 > From: Nawaf A <[email protected]> > To: [email protected] > Subject: [QE-users] Problem using hse calculation > Message-ID: > <CALk+9Mv_j1-vqVDzqTJHZ7yByXEPjv0XH=cMq9KKxa+m= > [email protected]> > Content-Type: text/plain; charset="utf-8" > > Dear QE developers and users . > > while trying to do hse calculation ( 47 atoms ) the calculation is not > terminating , it converges but ace calculation is not terminating. > This is how the output file ends > > the Fermi energy is 7.5626 ev > > ! total energy = -7271.48782233 Ry > Harris-Foulkes estimate = -7271.48803855 Ry > estimated scf accuracy < 0.00023200 Ry > > convergence has been achieved in 11 iterations > > Using ACE for calculation of exact exchange > > EXX grid: 48141 G-vectors FFT dimensions: ( 45, 45, 45) > Application 969344 exit codes: 1, 139 > Application 969344 resources: utime ~410607s, stime ~626186s, Rss ~43360, > inblocks ~1310, outblocks ~0 > > ----------------------------------------------------------------------------------------------------- > > 18) perftools-base/7.0.0 > 19) PrgEnv-intel/6.0.4 > 20) intel/18.0.1.163 > 21) craype-network-aries > 22) craype/2.5.13 > 23) cray-mpich/7.7.0 > 24) craype-hugepages2M > 25) pbs/default > cray-mpich/7.7.0 requires craype/1.00 or later > 16.0.4(103):ERROR:105: Unable to locate a modulefile for > 'craype-x86-skylake' > 16.0.4(104):ERROR:105: Unable to locate a modulefile for > 'craype-hugepages2M' > Currently Loaded Modulefiles: > 1) modules/3.2.10.6 > 2) alps/6.5.30-6.0.5.1_5.1__g60cce32.ari > 3) nodestat/2.3.78-6.0.5.0_8.13__gbe57af8.ari > 4) sdb/3.3.751-6.0.5.0_20.25__gb936019.ari > 5) udreg/2.3.2-6.0.5.0_13.12__ga14955a.ari > 6) ugni/6.0.14-6.0.5.0_16.9__g19583bb.ari > 7) gni-headers/5.0.12-6.0.5.0_2.15__g2ef1ebc.ari > 8) dmapp/7.1.1-6.0.5.0_49.8__g1125556.ari > 9) xpmem/2.2.4-6.0.5.1_8.6__g35d5e73.ari > 10) llm/21.3.467-6.0.5.0_25.1__g4c6f300.ari > 11) nodehealth/5.5.7-6.0.5.0_9.8__g7732908.ari > 12) system-config/3.5.2545-6.0.5.0_5.1__g8a8b20f.ari > 13) sysadm/2.4.125-6.0.5.0_16.13__g98e00a9.ari > 14) Base-opts/2.4.123-6.0.5.0_11.2__g6460790.ari > 15) rca/2.2.16-6.0.5.0_15.34__g5e09e6d.ari > 16) craype-network-aries > 17) craype-hugepages2M > 18) pbs/default > 19) PrgEnv-intel/6.0.4 > 20) cray-fftw/3.3.6.2 > 21) intel/16.0.4.258 > 22) /home/apps/qe/6.2.0/modulefiles/int/16.0.4 > =>> PBS: job killed: walltime 345616 exceeded limit 345600 > aprun: Apid 969344: Caught signal Terminated, sending to application > forrtl: error (78): process killed (SIGTERM) > Image PC Routine Line Source > > libintlc.so.5 00002AAAB1EA579D Unknown Unknown Unknown > libintlc.so.5 00002AAAB1EA3637 Unknown Unknown Unknown > pw.x 0000000020C32DA4 Unknown Unknown Unknown > pw.x 0000000020C32BB6 Unknown Unknown Unknown > pw.x 0000000020B9F659 Unknown Unknown Unknown > pw.x 0000000020BA677E Unknown Unknown Unknown > Unknown 00002AAAB7168B10 Unknown Unknown Unknown > libpthread.so.0 00002AAAB7165785 Unknown Unknown Unknown > forrtl: error (78): process killed (SIGTERM) > > This is how the file listing modules terminates , the walltime is 96 hours. > I have attatched my input file . I have tried smaller parameters and > smearing instead of tetrahedron , still the same error. > > Thank You. > Nawaf A > MSc Energy Science student > IIT Bombay > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20200402/85a8399b/attachment-0001.html > > > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: scf.zip > Type: application/zip > Size: 1177 bytes > Desc: not available > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20200402/85a8399b/attachment-0001.zip > > > > ------------------------------ > > Message: 4 > Date: Thu, 2 Apr 2020 09:18:53 +0200 > From: Lorenzo Paulatto <[email protected]> > To: [email protected] > Subject: Re: [QE-users] Problem using hse calculation > Message-ID: <[email protected]> > Content-Type: text/plain; charset=utf-8; format=flowed > > Hello Nawaf, > the HSE calculation has to do a self-consistency on the wavefunctions > that starts from a standard local-density PBE calculation. Note that the > HSE calculation, even when using the ACE algorithm, is orders of > magnitude longer than the PBE one. > > It is the PBe calculation that converges in your case, the HSE one is > too heavy for your computer, it cannot even reach the first step when it > is killed (after 4 days). > > regards > > > > > > while trying to do hse calculation ( 47 atoms ) the calculation is not > > terminating , it converges but ace calculation is not terminating. > > This is how the output file ends > > > > ? ? the Fermi energy is ? ? 7.5626 ev > > > > ! ? ?total energy ? ? ? ? ? ? ?= ? -7271.48782233 Ry > > ? ? ?Harris-Foulkes estimate ? = ? -7271.48803855 Ry > > ? ? ?estimated scf accuracy ? ?< ? ? ? 0.00023200 Ry > > > > ? ? ?convergence has been achieved in ?11 iterations > > > > ? ? ?Using ACE for calculation of exact exchange > > > > ? ? ?EXX grid: ? ?48141 G-vectors ? ? FFT dimensions: ( ?45, ?45, ?45) > > Application 969344 exit codes: 1, 139 > > Application 969344 resources: utime ~410607s, stime ~626186s, Rss > > ~43360, inblocks ~1310, outblocks ~0 > > > ----------------------------------------------------------------------------------------------------- > > > > ?18) perftools-base/7.0.0 > > ?19) PrgEnv-intel/6.0.4 > > ?20) intel/18.0.1.163 <http://18.0.1.163> > > ?21) craype-network-aries > > ?22) craype/2.5.13 > > ?23) cray-mpich/7.7.0 > > ?24) craype-hugepages2M > > ?25) pbs/default > > cray-mpich/7.7.0 requires craype/1.00 or later > > 16.0.4(103):ERROR:105: Unable to locate a modulefile for > > 'craype-x86-skylake' > > 16.0.4(104):ERROR:105: Unable to locate a modulefile for > > 'craype-hugepages2M' > > Currently Loaded Modulefiles: > > ? 1) modules/3.2.10.6 <http://3.2.10.6> > > ? 2) alps/6.5.30-6.0.5.1_5.1__g60cce32.ari > > ? 3) nodestat/2.3.78-6.0.5.0_8.13__gbe57af8.ari > > ? 4) sdb/3.3.751-6.0.5.0_20.25__gb936019.ari > > ? 5) udreg/2.3.2-6.0.5.0_13.12__ga14955a.ari > > ? 6) ugni/6.0.14-6.0.5.0_16.9__g19583bb.ari > > ? 7) gni-headers/5.0.12-6.0.5.0_2.15__g2ef1ebc.ari > > ? 8) dmapp/7.1.1-6.0.5.0_49.8__g1125556.ari > > ? 9) xpmem/2.2.4-6.0.5.1_8.6__g35d5e73.ari > > ?10) llm/21.3.467-6.0.5.0_25.1__g4c6f300.ari > > ?11) nodehealth/5.5.7-6.0.5.0_9.8__g7732908.ari > > ?12) system-config/3.5.2545-6.0.5.0_5.1__g8a8b20f.ari > > ?13) sysadm/2.4.125-6.0.5.0_16.13__g98e00a9.ari > > ?14) Base-opts/2.4.123-6.0.5.0_11.2__g6460790.ari > > ?15) rca/2.2.16-6.0.5.0_15.34__g5e09e6d.ari > > ?16) craype-network-aries > > ?17) craype-hugepages2M > > ?18) pbs/default > > ?19) PrgEnv-intel/6.0.4 > > ?20) cray-fftw/3.3.6.2 <http://3.3.6.2> > > ?21) intel/16.0.4.258 > > ?22) /home/apps/qe/6.2.0/modulefiles/int/16.0.4 > > =>> PBS: job killed: walltime 345616 exceeded limit 345600 > > aprun: Apid 969344: Caught signal Terminated, sending to application > > forrtl: error (78): process killed (SIGTERM) > > Image ? ? ? ? ? ? ?PC ? ? ? ? ? ? ? ?Routine ? ? ? ? ? ?Line ? ? ? > ?Source > > libintlc.so.5 ? ? ?00002AAAB1EA579D ?Unknown ? ? ? ? ? ? ? Unknown > ?Unknown > > libintlc.so.5 ? ? ?00002AAAB1EA3637 ?Unknown ? ? ? ? ? ? ? Unknown > ?Unknown > > pw.x ? ? ? ? ? ? ? 0000000020C32DA4 ?Unknown ? ? ? ? ? ? ? Unknown > ?Unknown > > pw.x ? ? ? ? ? ? ? 0000000020C32BB6 ?Unknown ? ? ? ? ? ? ? Unknown > ?Unknown > > pw.x ? ? ? ? ? ? ? 0000000020B9F659 ?Unknown ? ? ? ? ? ? ? Unknown > ?Unknown > > pw.x ? ? ? ? ? ? ? 0000000020BA677E ?Unknown ? ? ? ? ? ? ? Unknown > ?Unknown > > Unknown ? ? ? ? ? ?00002AAAB7168B10 ?Unknown ? ? ? ? ? ? ? Unknown > ?Unknown > > libpthread.so.0 ? ?00002AAAB7165785 ?Unknown ? ? ? ? ? ? ? Unknown > ?Unknown > > forrtl: error (78): process killed (SIGTERM) > > > > This is how the file listing modules terminates , the walltime is 96 > > hours. I have attatched my input file . I have tried smaller parameters > > and smearing instead of tetrahedron , still the same error. > > > > Thank You. > > Nawaf A > > MSc Energy Science student > > IIT Bombay > > > > > > > > > > > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso > ) > > users mailing list [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > Lorenzo Paulatto - Paris > > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > End of users Digest, Vol 153, Issue 2 > ************************************* >
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