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Hello,<br>
<br>
Well , I assumed CP2K would do something similar. Considering that
you are able to use Gromacs on your workstation without any issue,
your system seems perfectly setup for CUDA. Let's then wait for a
more experienced user to address this issue. I am also looking
forward to it.<br>
<br>
Regards,<br>
Pierre<br>
<br>
<div class="moz-cite-prefix">On 20/09/2019 16:54, Nikhil Maroli
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CA...@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">
<div>Hello,</div>
<div><br>
</div>
Im using GROMACS with GPU since 2014. Running Cp2k doest shows
any information about GPU. Im using ubuntu 16 LTS</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, Sep 20, 2019 at 9:17
PM Pierre Cazade <<a
href="mailto:pierre.a...@gmail.com"
moz-do-not-send="true">pierre.a...@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div bgcolor="#FFFFFF"> Hi Nikhil,<br>
<br>
This is an excellent question. I did not try the GPU version
of CP2K yet. I am actually trying to compile it on the
cluster that I am using.<br>
<br>
Normally, you only need to install CUDA libraries and set up
the environment variables properly. Then, the executable
detects the presence of the GPU automatically, provided you
have installed the driver from nvidia. At least, this is how
gromacs behaves, for example. Which linux distribution are
you using?<br>
<br>
If you use the GPU, avoid using too many threads. Ideally,
one per GPU.<br>
<br>
Regards,<br>
Pierre<br>
<br>
PS: Regarding your previous post: rather than "mpirun -n 2",
try "mpirun -np 2". Finally, on a multiple node calculation
on a cluster, you can use "mpirun -np 8 -ppn 2". The "-np"
tells mpirun the total number of MPI threads requested and
the "-ppn" tells how many threads per node you want. In the
present example, I am using 4 nodes and I want 2 MPI threads
for each of them, so a total of 8. Of course, don't forget
to set the OMP_NUM_TREADS as well. <br>
<br>
<br>
<br>
<div class="gmail-m_-7961939612517273423moz-cite-prefix">On
20/09/2019 16:29, Nikhil Maroli wrote:<br>
</div>
<blockquote type="cite">
<div dir="auto">Thank you very much for your reply.
<div dir="auto">Could you please tell me how to use GPU
in cp2k?</div>
<div dir="auto">I have installed all the libraries and
compiled with cuda. I couldn't find any instructions
to assign GPU for the calculations.</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, Sep 20, 2019,
8:15 PM Pierre Cazade <<a
href="mailto:pierre.a...@gmail.com"
target="_blank" moz-do-not-send="true">pierre.a...@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px
0px 0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div bgcolor="#FFFFFF"> Hello Nikhil,<br>
<br>
Withe command "mpirun -n 42 cp2k.pop -i inp.inp -o
-out.out", you are requesting 42 MPI threads and not
42 OpenMP threads. MPI usually relies on replicated
data which means that, for a poorly program
software, it will request a total amount of memory
which the amount of memory required by a scalar
execution times the number of threads. This can very
quickly become problematic, in particular for QM
calculations. OpenMP, however relies on shared
memory, the data is normally not replicated but
shared between threads and therefore, in an ideal
scenario, the amount of memory needed for 42 OpenMP
threads is the same as a single one.<br>
<br>
This might explains why you calculation freezes. You
are out of memory. On your workstation, you should
only use the executable "cp2k.ssmp" which is the
OpenMP version. Then you don't need the mpirun
command:<br>
<br>
cp2k.ssmp -i inp.inp -o -out.out<br>
<br>
To control the number of OpenMP threads, set the env
variable: OMP_NUM_THREADS, e.g. in bash, export
OMP_NUM_THREADS=48<br>
<br>
Now, if you need to balance between MPI and OpenMP,
you should use the executable named cp2k.psmp. Here
is such an example:<br>
<br>
export OMP_NUM_THREADS=24<br>
mpirun -n 2 cp2k.psmp -i inp.inp -o -out.out<br>
<br>
In this example, I am requesting two MPI threads and
each of them can use up to 24 OpenMP threads.<br>
<br>
Hope this clarifies things for you.<br>
<br>
Regards,<br>
Pierre<br>
<br>
<div
class="gmail-m_-7961939612517273423m_-6364226107811981161moz-cite-prefix">On
20/09/2019 14:09, Nikhil Maroli wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear all,
<div><br>
</div>
<div>I have installed all the versions of CP2K
in my workstation with 2 x 12 core processor,
total thread=48</div>
<div><br>
</div>
<div>I wanted to run cp2k in parallel using 42
threads, can anyone share the commands that i
can use.</div>
<div><br>
</div>
<div>I have tried </div>
<div><br>
</div>
<div>mpirun -n 42 cp2k.pop -i inp.inp -o
-out.out</div>
<div><br>
</div>
<div>After this command there is a rise in
memory to 100 % and the whole system freezes.
(i have 128GB ram).</div>
<div><br>
</div>
<div>Any suggestion will be greatly appreciated,</div>
</div>
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<pre class="gmail-m_-7961939612517273423m_-6364226107811981161moz-signature" cols="72">--
Dr Pierre Cazade, PhD
AD3-023, Bernal Institute,
University of Limerick,
Plassey Park Road,
Castletroy, co. Limerick,
Ireland</pre>
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<pre class="gmail-m_-7961939612517273423moz-signature" cols="72">--
Dr Pierre Cazade, PhD
AD3-023, Bernal Institute,
University of Limerick,
Plassey Park Road,
Castletroy, co. Limerick,
Ireland</pre>
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<div>
<div dir="ltr">
<div>Regards,</div>
Nikhil Maroli
<div><br>
</div>
</div>
</div>
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<pre class="moz-signature" cols="72">--
Dr Pierre Cazade, PhD
AD3-023, Bernal Institute,
University of Limerick,
Plassey Park Road,
Castletroy, co. Limerick,
Ireland</pre>
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