Baer, Bradly ; Quantum ESPRESSO users Forum
mailto:users@lists.quantum-espresso.org>>
Subject: Re: [QE-users] Running efficiently on multiple nodes
Are there fast communications between the two nodes? if not, the parallel
distributed 3D FFT will be very slow (note the time taken by fft_scatt_yz
: [QE-users] Running efficiently on multiple nodes Are there fast
communications between the two nodes? if not, the parallel distributed 3D FFT
will be very slow (note the time taken by fft_scatt_yz). You might find
convenient to exploit k-point parallelization, that requires much less
gt; Interdisciplinary Materials Science
> Vanderbilt University
>
>
> --
> *From:* Paolo Giannozzi
> *Sent:* Thursday, November 5, 2020 3:54 PM
> *To:* Baer, Bradly ; Quantum ESPRESSO users
> Forum
>
> *Subject:* Re: [QE-users] Running efficiently on multiple nodes
>
alf of Paolo Giannozzi
mailto:p.gianno...@gmail.com>>
Sent: Thursday, November 5, 2020 10:01 AM
To: Quantum ESPRESSO users Forum
mailto:users@lists.quantum-espresso.org>>
Subject: Re: [QE-users] Running efficiently on multiple nodes
On Thu, Nov 5, 2020 at 3:05 PM Baer, Bradly
mailto:bradly.b.b.
> *Sent:* Thursday, November 5, 2020 10:01 AM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-users] Running efficiently on multiple nodes
>
> On Thu, Nov 5, 2020 at 3:05 PM Baer, Bradly
> wrote:
>
>
> *Pseudo file Ga.pbe-dn-kjpaw_psl.1.0.0.UPF has been
Vanderbilt University
From: users on behalf of Paolo
Giannozzi
Sent: Thursday, November 5, 2020 10:01 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Running efficiently on multiple nodes
On Thu, Nov 5, 2020 at 3:05 PM Baer, Bradly
> *From:* users on behalf of
> Paolo Giannozzi
> *Sent:* Thursday, November 5, 2020 2:33 AM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-users] Running efficiently on multiple nodes
>
> On Wed, Nov 4, 2020 at 11:28 PM Baer, Bradly
> wrote:
>
>
> Now
Forum
Subject: Re: [QE-users] Running efficiently on multiple nodes
Dear Brad,
Your missing CRASH file remembers me when I made QE eat up all disk
space on the disk used to be used.
End of logs and a lot more were missing, only "df ." gave me the hint.
So the naive question raises: is i
-
> Bradly Baer
> Graduate Research Assistant, Walker Lab
> Interdisciplinary Materials Science
> Vanderbilt University
>
>
> ____________
> From: users on behalf of Paolo
> Giannozzi
> Sent: Thursday, November 5, 2020 2:33 AM
> To: Quantum ESPRESSO
, 2020 2:33 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Running efficiently on multiple nodes
On Wed, Nov 4, 2020 at 11:28 PM Baer, Bradly
mailto:bradly.b.b...@vanderbilt.edu>> wrote:
Now that I have two nodes, the script for a single node results in a crash
s
On Wed, Nov 4, 2020 at 11:28 PM Baer, Bradly
wrote:
> Now that I have two nodes, the script for a single node results in a crash
> shortly after reading in the pseudopotentials.
>
which version of QE are you using, and which crash do you obtain, with
which executable?
Paolo
--
Paolo
Hello,
I am hoping to get some advice on how to efficiently run QE on multiple nodes
in a cluster. I have a simulation that I have been running on 1node/16cores
that I am looking to scale up to 2nodes/32cores. Our cluster has a gpfs
networked filesystem that has previously caused performance
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