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<body class='hmmessage'><div dir='ltr'>t<span id="result_box" lang="en"><span class="hps"><span id="result_box" lang="en"><span class="hps">hank you</span> <span class="hps">very much<br></span></span></span></span><span id="result_box" lang="en"><span class="hps"><span id="result_box" lang="en"><span class="hps"><span id="result_box" lang="en"><span class="hps">I am very</span> <span class="hps">happy</span> <span class="hps">for this discussion<br></span></span></span></span>I will</span> <span class="hps">consider</span> <span class="hps">your</span> <span class="hps">suggestions</span> <span class="hps">and try</span> <span class="hps"></span><br></span><br>cheers<br>taoufik<br><br><br><div>> From: giuseppe.mattioli@ism.cnr.it<br>> To: pw_forum@pwscf.org<br>> Date: Wed, 18 Jun 2014 14:35:13 +0200<br>> Subject: Re: [Pw_forum] process killed<br>> <br>> <br>> A general suggestion: try to simplify the calculation to the bone and check if it works. Then add features until you feel you have reached <br>> convergence, or until the calculation crashes down...<br>> <br>> Some specific suggestions: <br>> <br>> > verbosity='high'<br>> not necessary<br>> <br>> > wf_collect = .True.,<br>> not strictly necessary, and sometimes source of i/o or post processing error.<br>> <br>> > disk_io=.true.<br>> <br>> +--------------------------------------------------------------------<br>> Variable: disk_io<br>> <br>> Type: CHARACTER<br>> Default: 'low'<br>> Description: Specifies the amount of disk I/O activity<br>> 'high': save all data to disk at each SCF step<br>> <br>> 'medium': save wavefunctions at each SCF step unless<br>> there is a single k-point per process (in which<br>> case the behavior is the same as 'low')<br>> <br>> 'low' : store wfc in memory, save only at the end<br>> <br>> 'none': do not save anything, not even at the end<br>> ('scf', 'nscf', 'bands' calculations; some data<br>> may be written anyway for other calculations)<br>> <br>> Note that the amount of needed RAM increases as the amount<br>> of I/O decreases! IMPORTANT: default has been changed to 'low'.<br>> It is no longer needed to specify 'high' in order to be able<br>> to restart from an interrupted calculation (see "restart_mode")<br>> but you cannot restart from disk_io='none'<br>> +--------------------------------------------------------------------<br>> <br>> > ecutwfc =80,<br>> I suppose that you have checked the convergence of your PPs wrt ecutwfc in smaller systems, but 80 Ry may be a bit low...<br>> <br>> > nqx1=2, nqx2=2, nqx3=2,<br>> > K_POINTS {automatic}<br>> > 8 8 2 1 1 1<br>> <br>> A very demanding sampling! Start with something lower, e.g.<br>> <br>> nqx1=1, nqx2=1, nqx3=1,<br>> K_POINTS {automatic}<br>> 4 4 1 1 1 1<br>> <br>> or also<br>> <br>> nqx1=1, nqx2=1, nqx3=1,<br>> K_POINTS {automatic}<br>> 2 2 1 1 1 1<br>> <br>> And check if it works. Then try to use the same setup for your separate oxide and iron calculations (you reported that such calculations were fine in a <br>> previous message), and check whether the results obtained by using the "high" setup are so better than those obtained by using the "low" setup. <br>> Finally, if you still need a better sampling, then start using a denser k-point grid rather then a denser q-point grid, e.g.,<br>> <br>> nqx1=1, nqx2=1, nqx3=1,<br>> K_POINTS {automatic}<br>> 8 8 2 1 1 1<br>> <br>> Finally, don't forget to use this:<br>> <br>> +--------------------------------------------------------------------<br>> Variable: adaptive_thr<br>> <br>> Type: LOGICAL<br>> Default: .FALSE<br>> Description: If .TRUE. this turns on the use of an adaptive conv_thr for<br>> the inner scf loops when using EXX.<br>> +--------------------------------------------------------------------<br>> <br>> It gives a consistent speedup...<br>> <br>> HTH<br>> Giuseppe<br>> <br>> On Wednesday 18 June 2014 12:06:52 toufik esssakhri wrote:<br>> > thank you very much!<br>> > <br>> > > I'm afraid I cannot help you more than this, at least without seeing your<br>> > > input file.<br>> > <br>> > this is part of my input file:<br>> > ======================================================<br>> > &control<br>> > calculation='scf',<br>> > prefix='tst-pbe0-fm5fo',<br>> > pseudo_dir='/workdir/share/pseudo_sakhraoui',<br>> > outdir='/home/ipcms/sakhraoui/scratch',<br>> > restart_mode='restart',<br>> > verbosity='high', wf_collect = .True.,<br>> > disk_io=.true., max_seconds=40000,<br>> > /<br>> > &system<br>> > ibrav=6, A=4.18, C=24.72,<br>> > nat =38, ntyp=4,<br>> > ecutwfc =80,<br>> > occupations='smearing', smearing='mv', degauss=0.01,<br>> > nspin = 2, starting_magnetization(1)=0.5,<br>> > starting_magnetization(2)=0.5, starting_magnetization(3)=0.3,<br>> > input_dft='pbe0', nqx1=2, nqx2=2, nqx3=2,<br>> > exxdiv_treatment='gygi-baldereschi',<br>> > /<br>> > &electrons<br>> > mixing_mode = 'local-TF' ,<br>> > mixing_beta = 0.4, diagonalization = 'david' ,<br>> > conv_thr = 1.0d-6, electron_maxstep=10000,<br>> > /<br>> > ATOMIC_SPECIES<br>> > Fe1 55.85 Fe.pbe-mt_fhi.UPF<br>> > Fe2 55.85 Fe.pbe-mt_fhi.UPF<br>> > Rh 102.91 Rh.pbe-mt_fhi.UPF<br>> > Mg 24.305 Mg.pbe-mt_fhi.UPF<br>> > O 10.999 O.pbe-mt_fhi.UPF<br>> > ATOMIC_POSITIONS {angstrom}<br>> > ..................<br>> > K_POINTS {automatic}<br>> > 8 8 2 1 1 1<br>> > <br>> > <br>> > ======================================================<br>> <br>> <br>> ********************************************************<br>> - Article premier - Les hommes naissent et demeurent<br>> libres et ègaux en droits. Les distinctions sociales<br>> ne peuvent être fondèes que sur l'utilitè commune<br>> - Article 2 - Le but de toute association politique<br>> est la conservation des droits naturels et <br>> imprescriptibles de l'homme. Ces droits sont la libertè,<br>> la propriètè, la sùretè et la rèsistance à l'oppression.<br>> ********************************************************<br>> <br>> Giuseppe Mattioli <br>> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA <br>> v. Salaria Km 29,300 - C.P. 10 <br>> I 00015 - Monterotondo Stazione (RM) <br>> Tel + 39 06 90672836 - Fax +39 06 90672316 <br>> E-mail: <giuseppe.mattioli@ism.cnr.it><br>> http://www.ism.cnr.it/english/staff/mattiolig<br>> ResearcherID: F-6308-2012<br>> <br>> _______________________________________________<br>> Pw_forum mailing list<br>> Pw_forum@pwscf.org<br>> http://pwscf.org/mailman/listinfo/pw_forum<br></div> </div></body>
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