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    <p>This is for future reference: With Paolo's help, I found out that
      I had to recompile QE.<br>
      At first I was running the pwscf v.6.1 that was precompiled on
      ARCHER and in that case the parallelisation over k-points didn't
      work when using hybrid functionals.<br>
      However, it does work with the pwscf version (also v.6.1) I
      compiled myself.<br>
      <br>
      Many thanks to Paolo and best wishes,<br>
      <br>
      Lars<br>
      <span class="">PhD Student <br>
        EPSRC Centre for Doctoral Training on Theory and Simulation of
        Materials <br>
        Imperial College London
      </span></p>
    <br>
    <div class="moz-cite-prefix">On 30/05/18 12:36, Paolo Giannozzi
      wrote:<br>
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cite="mid:CAPMgbCvZs9i=_VxKE91FtEu3oN0ktCzhs_MBuASxwwNUR3Gi3w@mail.gmail.com">
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        <div>I made a quick test on a reduced version of your job and
          found no problems, but the original job requires a larger
          machine and I have no time to work on it now.<br>
          <br>
        </div>
        Paolo<br>
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        <div class="gmail_quote">On Wed, May 30, 2018 at 11:58 AM, Lars
          Blumenthal <span dir="ltr"><<a
              href="mailto:lars.blumenthal11@imperial.ac.uk"
              target="_blank" moz-do-not-send="true">lars.blumenthal11@imperial.ac.uk</a>></span>
          wrote:<br>
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              <p>Does anyone have any advice/feedback?<br>
                <br>
                Many thanks,<br>
              </p>
              <p>Lars<span class=""><br>
                  PhD Student <br>
                  EPSRC Centre for Doctoral Training on Theory and
                  Simulation of Materials <br>
                  Imperial College London </span></p>
              <div>
                <div class="h5"> <br>
                  <div class="m_-5893252416424499142moz-cite-prefix">On
                    25/05/18 17:03, Lars Blumenthal wrote:<br>
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                  <div class="h5">Hi everyone, <br>
                    <br>
                    I am trying to do scf calculations using the HSE
                    functional with PWSCF v.6.1 (svn rev. 13369). <br>
                    <br>
                    When I don't use parallelisation over k-points, i.e.
                    when I don't specify npools, the calculation runs
                    successfully. <br>
                    However, as soon as I try to make use of npools, the
                    calculation crashes with: <br>
                    <br>
                    DPOTRF exited with INFO= 7 <br>
                    Error in routine DPOTRF (1): <br>
                    Cholesky failed in aceupdate. <br>
                    <br>
                    I have attached the corresponding output file.
                    Previously I have had the same issue with another
                    compound but in that case npools = 2 actually did
                    work and it only crashed with the above error when
                    npools > 2. So it's not necessarily that the
                    parallelisation with npools doesn't work at all. <br>
                    <br>
                    Not using the ACE algorithm makes the calculation
                    painfully slow so I'd like to avoid that. Do you
                    have any advice on how to optimise the
                    parallelisation of hybrid DFT calculations in
                    general? <br>
                    <br>
                    Many thanks and best wishes, <br>
                    <br>
                    Lars Blumenthal <br>
                    PhD Student <br>
                    EPSRC Centre for Doctoral Training on Theory and
                    Simulation of Materials <br>
                    Imperial College London <br>
                    <br>
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                <div>Paolo Giannozzi, Dip. Scienze Matematiche
                  Informatiche e Fisiche,<br>
                  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
                  Phone +39-0432-558216, fax +39-0432-558222<br>
                  <br>
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