Dear Pierre, <div><br></div><div>from the timings in the output you should be able to determine where the calculation is spending most of the time and compare to the condensed matter calculation. Most probably OMP is not the most efficient in this case to parallelise. Have you tried with 8 tasks instead. </div><div>Regards</div><div>Marcella</div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, September 22, 2020 at 1:53:36 PM UTC+2 pier...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div>
Hi Marcella,<br>
<br>
I am trying to run the calculation on my workstation with just OMP
(8 threads). This usually works for condensed phase with a two
hundred atoms so I thought it would be fine for just 75 atoms.
Anyway, I reduced the cutoffs and it seems to be helping a lot but
it is still slow and require a lot of memory. Please find as
attached document the input file I am using.<br>
<br>
Regards,<br>
Pierre</div><div><br>
<br>
<div>On 22/09/2020 11:06, Marcella Iannuzzi
wrote:<br>
</div>
</div><div><blockquote type="cite">
Dear Pierre,
<div><br>
</div>
<div>Without additional information, like input, output, scaling
with the number of processors ..., </div>
<div>it is not possible fo provide any help.</div>
<div>Regards</div>
<div>Marcella</div>
<div><br>
<br>
</div>
<div class="gmail_quote">
<div dir="auto" class="gmail_attr">On Monday, September 21, 2020
at 1:09:03 PM UTC+2 <a href data-email-masked rel="nofollow">pier...@gmail.com</a> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear
CP2K users,
<div><br>
</div>
<div>I would like to know how to perform a gas phase
calculation with CP2K. I tried to follow some of the
examples available in the tutorials but they lead to very
slow and heavy calculations for a system with only 75 atoms.</div>
<div><br>
</div>
<div>I used wavelet for the Poisson solver, I set periodic
none for both the solver and the cell. The cell is cubic
with a size of 26.250 A. I am using DFT (PBE) with OT.
Should the number of grid be changed compared to a condensed
phase? What about the cutoffs?</div>
<div><br>
</div>
<div>Alternatively, I tried the periodic approach with a
larger cell so that the molecule "does not interact" with
its periodic image .Yet again, the calculation is extremely
demanding in terms of memory which makes the OS kill the
job.</div>
<div><br>
</div>
<div>Is there a solution to these problems?<br>
</div>
<div><br>
</div>
<div>Regards,</div>
<div>Pierre</div>
</blockquote>
</div></blockquote></div><div><blockquote type="cite">
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<pre cols="72">--
Dr Pierre Cazade, PhD
AD3-023, Bernal Institute,
University of Limerick,
Plassey Park Road,
Castletroy, co. Limerick,
Ireland</pre>
</div>
</blockquote></div>