Re: [QE-users] Question about restarting relaxation jobs

Thank you so much!! no don't create it in the submission script, there is no sensible reason to create it with the submission script, maybe I have not been clear, the program stops as soon as it finds the exit file, if you created it with the submission file, the program would stop just after

Re: [QE-users] Question about restarting relaxation jobs

* yes you can create the exit file just with a touch command * no don't create it in the submission script, there is no sensible reason to create it with the submission script, maybe I have not been clear, the program stops as soon as it finds the exit file, if you created it with the

Re: [QE-users] Bad scaling on GPU version QE

Dear Pietro, What is the typical speed up vs a cpu-only system? Is this https://www.dcs.warwick.ac.uk/pmbs/pmbs17/PMBS17/pres/paper3.pdf still valid? Can you share any benchmarks on V100? Best, Michal Krompiec Merck KGaA, Darmstadt, Germany On Mon, 8 Jul 2019 at 20:29, Pietro BONFA' wrote: >

Re: [QE-users] Bad scaling on GPU version QE

Dear Jing, good point, I'll add the list of accelerated features in the wiki. In the mean time you can check page 21 of the first presentation that you can find here: https://gitlab.com/QEF/q-e-gpu/wikis/home#performance Exact exchange will come with the next release but you can already try it

Re: [QE-users] Question about restarting relaxation jobs

1) no it's not correct. prefix.EXIT is a file that the user creates to make the program stop before completion. When the program finds this file in the outdir or in the working directory the program stops writes the restart files and deletes prefix.EXIT, so the file is practically never present

Re: [QE-users] Bad scaling on GPU version QE

I am working on the latest version 6.4-a1. I have followed the instructions on the link you provided during the installation. I would like to know which part of the calculation in pw being accelerated by GPU. For example, is it boosting the matrix diagonalization during scf cycles, or boosting the

Re: [QE-users] Bad scaling on GPU version QE

Dear Jing, which GPU-enabled version are you using? GPU support starting from v6.1 is only available when using PGI compilers (well, in principle, any compiler implementing CUDA Fortran). You can find additional information here: https://gitlab.com/QEF/q-e-gpu/wikis/home Kinds regards, Pietro

Re: [QE-users] Question about restarting relaxation jobs

Thank you so much Pietro May I ask one more question? 1) This is just double checking question. I checked the folder where the relaxation was stopped by cluster due to wall time limit (I didn't set max seconds). In the output folder, I can see prefix.save/ folder and pwscf.save/ folder, and

Re: [QE-users] users Digest, Vol 144, Issue 3

Dear Pietro, Thanks for the reply. Is there any special requirement of pseudopotential for running epsilon.x? For e.g. can we use PAW or USPP pseudopotentials for epsilon.x calculations? Thanks and Regards Anuja On Wed, Jul 3, 2019 at 3:30 PM wrote: > Send users mailing list submissions to

[QE-users] Bad scaling on GPU version QE

Hi, I am trying to test the scaling of GPU version of QE recently. I found out the computational time scaling of the GPU version is very bad. Is there any unique flags or keywords I don't know about the GPU version? I am using gcc-6.2.0, openmpi-1/8/4, craype-accel-nvidia35. I know it is not

Re: [QE-users] cell_dofree = 'volume'

On Sat, Jul 6, 2019 at 11:31 AM Carlo Nervi wrote: I'd like to perform vc-relax calculations, but keeping strictly fixed the > symmetry of the crystal. > not sure I understand: if the starting structure has the desired crystal symmetry, the final structure will - apart from unfortunate or

[QE-users] segfault with HSE06

Hello, I'm getting a segmentation fault when trying to run a HSE06 SCF calculation in QE 6.4rc (built with gcc and OpenMPI). I got the same result regardless of number of OMP threads (1-2) or MPI processes, it is also not because I'm running out of memory. Increasing OMP_STACK_SIZE didn't help.

Re: [QE-users] Inconsistency of vc-relax output file

Dear Paolo, Sorry for the late reply, however, I am wondering in this case, how do I calculate the vc-relaxed lattice parameter? If it were cubic I would have multiplied the output CELL_PARAMETER with the lattice and divided by 0.5. But, as it is hexagonal (input) how do I figure out the relaxed

[QE-users] Interpreting vc-relax output

Dear Developer, I was running vc-relax of Hf3N4. The input parameters are for body centered cubic crystal: space group I-43d (group 220 of the international table of crystallography). I used this space group for the positions of Hf and N atoms. The main thing I want to ask is: after vc-relax the

Re: [QE-users] Projected Bands

Dear Anuja, Yes it is implemented in Quantum Espresso. Try with projwfc.x executable. with regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced

Re: [QE-users] Question about restarting relaxation jobs

Hello 1)  and 2) PW writes the restart files only when it terminates before convergence is reached either because the max number of steps (and the  max number may be either the number of  electronic steps during scf of  number of ionic steps during structural relaxation) or the the execution

Re: [QE-users] Projected Bands

Dear Anuja, Yes it is implemented in Quantum Espresso. Try with projwfc.x executable. with regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced

[QE-users] Projected Bands

Dear all, Do we have the feature of projected bands in Quantum Espresso? Thanks and Regards, Anuja Chanana [image: Mailtrack] Sender notified by Mailtrack

Re: [QE-users] Enquiry about the Error with both Spin Orbit Coupling and LDA+U included

Dear Matteo, Thank you for the reply. I upload my input and output files into the attachment. Would you please have a look at them? The calculation just stopped after it responded to me with the error message. Would you please give me some suggestions on the solution? Kind regards, Kenan Song