<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>