<html>
  <head>
    <meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
  </head>
  <body>
    <p>I always do cp calculation with any number of mpi processes
      without any issue! What is your input? How do you run the
      calculation? Did you follow the user's guide?</p>
    <p><br>
    </p>
    <p>all the best,</p>
    <p><br>
    </p>
    <p>Riccardo Bertossa, PhD student at SISSA<br>
    </p>
    <div class="moz-cite-prefix">Il 06/05/20 12:09, Zahra Nourbakhsh ha
      scritto:<br>
    </div>
    <blockquote type="cite"
cite="mid:CAP8ZduMB5=0LNdaftOEW8FVKH=_QgMBxFe0pyiF4-jxWKjYT+Q@mail.gmail.com">
      <meta http-equiv="content-type" content="text/html; charset=UTF-8">
      <div dir="ltr">
        <div class="gmail_default" style="font-size:small;color:#351c75">Dear
          all,</div>
        <div class="gmail_default" style="font-size:small;color:#351c75"><br>
        </div>
        <div class="gmail_default" style="font-size:small;color:#351c75">I
          would like to do molecular-dynamics calculations using cp.x
          command, but I have faced with a strange issue. I found that
          in cp.x calculations, the number of requested cores has to be
          equal to the number of system molecules!<br>
          <br>
          For example, if I have 32 (or 64) H2O molecules, I have to run
          cp.x with "-n 32 (or -n 64)". But for other qe commands, such
          as pw.x, I can do parallel calculations on as many nodes/cores
          as I want/need.<br>
        </div>
        <div class="gmail_default" style="font-size:small;color:#351c75"><br>
        </div>
        <div class="gmail_default" style="font-size:small;color:#351c75">I
          would like to know that is this a usual feature of cp
          calculations? If so, does anyone know if it exists in all md
          packages like cp2k? </div>
        <div class="gmail_default" style="font-size:small;color:#351c75">Is
          there any way for me to solve this problem in qe package?</div>
        <div class="gmail_default" style="font-size:small;color:#351c75"><br>
        </div>
        <div>
          <div dir="ltr" class="gmail_signature"
            data-smartmail="gmail_signature">
            <div dir="ltr">
              <div>
                <div dir="ltr">
                  <div dir="ltr">
                    <div dir="ltr">
                      <div dir="ltr">
                        <div dir="ltr">
                          <div><font size="2" color="#351c75">Yours
                              sincerely,</font></div>
                          <div><font size="2" color="#351c75">Zara</font></div>
                        </div>
                      </div>
                    </div>
                  </div>
                </div>
              </div>
            </div>
          </div>
        </div>
      </div>
      <br>
      <fieldset class="mimeAttachmentHeader"></fieldset>
      <pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
    </blockquote>
  </body>
</html>