[QE-users] Visualizing Phonon Modes

Hello all, I have a phonon calculation that I am attempting to visualize. I tried the interactive phonon visualizer tool hosted on materials toolbox and the results looked good. I then learned that QE has some native tools for this as well; using the *.dyn file from the ph.x code I can run

Re: [QE-users] Compiling with Intel's OneAPI - Parallel Performance Issues

tory On Thu, Jun 3, 2021 at 5:07 PM Baer, Bradly mailto:bradly.b.b...@vanderbilt.edu>> wrote: Ye, I am not quite sure what you mean by the difference being from my machine. Do you suspect that there is something in the new OneAPI version that does not work well with my specifi

Re: [QE-users] Compiling with Intel's OneAPI - Parallel Performance Issues

=== Ye Luo, Ph.D. Computational Science Division & Leadership Computing Facility Argonne National Laboratory On Thu, Jun 3, 2021 at 4:46 PM Baer, Bradly mailto:bradly.b.b...@vanderbilt.edu>> wrote: Hello, 1) Ah, I did not notice that. I generally suppress I/O for test jo

Re: [QE-users] Compiling with Intel's OneAPI - Parallel Performance Issues

it is actually a compiler regression, run with 1 MPI rank and compare the timing. Ye === Ye Luo, Ph.D. Computational Science Division & Leadership Computing Facility Argonne National Laboratory On Thu, Jun 3, 2021 at 3:36 PM Baer, Bradly mailto:bradly.b.b...@vanderbilt.edu>

[QE-users] Compiling with Intel's OneAPI - Parallel Performance Issues

Hello Users, I have a working QE6.7 install built with Intel's Parallel Studios from 2020. I want to compile the d3q code but I have found that my parallel studios license is expired, and I must switch to Intel's new OneAPI distribution to continue using ifort, icc etc. I have configured

[QE-users] Ph.x crashing on multiple nodes

Hello all, I am experiencing a crash when working with ph.x across multiple nodes. Input and output files are attached. The first q-point appears to be calculated correctly, but the code crashes when attempting to start calculating the second q-point. A file "charge-density" is said to be

Re: [QE-users] Running efficiently on multiple nodes

uses RDMA, I’ve seen systems where it isn’t enabled by default. That said, if you use k-point parallelization you can get away with gigabit ethernet as Paolo mentioned. Best wishes, Michal Krompiec Merck KGaA On Thu, Nov 5, 2020 at 11:40 PM Baer, Bradly via users mailto:users@lists.quantum

Re: [QE-users] Running efficiently on multiple nodes

Bradly Baer Graduate Research Assistant, Walker Lab 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

Re: [QE-users] Running efficiently on multiple nodes

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

Re: [QE-users] Running efficiently on multiple nodes

t not your case, too? t On Thu, Nov 5, 2020 at 3:05 PM Baer, Bradly wrote: > > Good morning, > > I am using QE6.5. I believe pw.x is crashing, but I cannot find the CRASH > file afterwards and there is not crash information in the .out file, it just > stops.

Re: [QE-users] Running efficiently on multiple nodes

, 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

[QE-users] Running efficiently on multiple nodes

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

Re: [QE-users] Phonon Density of States by atomic type

, '(2ES18.10,1000ES12.4)') E, SUM(DOSofE(1:nat)), DOSofE(1:nat) On 8/4/20 12:12 AM, Baer, Bradly wrote: Actually, I just found this message in the mailing list archive. I must have missed it due to poor word choice while searching originally. https://lists.quantum-espresso.org/pipermail/users/2018-March

Re: [QE-users] Phonon Density of States by atomic type

? -Brad Bradly Baer Graduate Research Assistant, Walker Lab Interdisciplinary Materials Science Vanderbilt University From: users on behalf of Baer, Bradly Sent: Monday, August 3, 2020 4:49 PM To: Quantum

Re: [QE-users] Phonon Density of States by atomic type

+00 -Brad Bradly Baer Graduate Research Assistant, Walker Lab Interdisciplinary Materials Science Vanderbilt University From: Nicola Marzari Sent: Monday, August 3, 2020 1:03 PM To: Quantum ESPRESSO users Forum ; Baer, Bra

[QE-users] Phonon Density of States by atomic type

Hello, I was consulting the reference materials on materialsproject.org for a semiconductor. In the section on phonon results, they had the phonon density of states plotted with the contributions of each type of atom as well as the total DOS.

Re: [QE-users] GRID Implementation for ph.x -Estimating individual Q-point time

q-point, and may also possibly be used to roughly estimate running time. Best regards, Claudio On Fri, May 22, 2020 at 4:01 PM Baer, Bradly mailto:bradly.b.b...@vanderbilt.edu>> wrote: Hello friends, I am using QE 6.5 compiled with Intel mkl/mpi libraries on a cluster. Due to some file

[QE-users] GRID Implementation for ph.x -Estimating individual Q-point time

Hello friends, I am using QE 6.5 compiled with Intel mkl/mpi libraries on a cluster. Due to some file system limitations that I don't currently know enough to solve, I am attempting to implement the GRID method for obtaining a complete phonon dispersion for a simple supercell of AlN/GaN. I

Re: [QE-users] (no subject)

Malathe, I usually use vc-relax, so I dont know if it is the same in the relaxation calculation you are using, but the last step of vc-relax is a scf calculation with the relaxed structure. I just checked an old output file and you can check for this line in your relax output: End of BFGS

Re: [QE-users] QE Performance on cluster and AMD

: users on behalf of Paolo Giannozzi Sent: Saturday, April 25, 2020 10:30 AM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] QE Performance on cluster and AMD On Sat, Apr 25, 2020 at 1:34 AM Baer, Bradly mailto:bradly.b.b...@vanderbilt.edu>> wrote: My submitted jobs for phonon calcul

[QE-users] QE Performance on cluster and AMD

older. Both are running QE6.5 on Ubuntu. From pw.x output, cegterg is 10x slower and cdiaghg is 100x slower on the AMD machine. I had hoped that going from 4 cores to 16 cores would make it faster, not slower! Thanks, Bradly Baer

Re: [QE-users] Issue with highest frequency optical band phonons at gamma point in GaN

zari Sent: Tuesday, March 24, 2020 5:36 PM To: Quantum ESPRESSO users Forum ; Baer, Bradly Subject: Re: [QE-users] Issue with highest frequency optical band phonons at gamma point in GaN Dear Bradly, without seeing the image (wasn't there in the google folder) the obvious guess is that phonon

[QE-users] Issue with highest frequency optical band phonons at gamma point in GaN

Hello everyone, I am attempting to generate the phonon dispersion plot for ZincBlende GaN. The highest frequency optical band of the dispersion is producing the wrong result at the gamma point. The rest of the dispersion looks correct for the most part. Below is a link to a google drive