Re: [Pw_forum] Tutorial: Install QE-GPU binaries in latest ubuntu systems (v. 16.04), Nvidia Cuda 7.5 , Intel MKL and Intel MPI software with NVIDIA cards hardware
Dear Josué, Very nice and detail steps. Thank you! I would like to add that it also works for QE ver 5.3.0 on OpenSUSE 13.2. Supported GPU including: 1) Tesla C2050 2) Tesla C2070/75 3) Titan Z/Black/Original Regards, Rolly On 08/25/2016 04:21 AM, Josue Itsman Clavijo Penagos wrote: Dear all, I’m posting the following rather introductory, not professional-level tutorial for Installing QE-GPU binaries In recent ubuntu systems using Nvidia Cuda, Intel MKL, Intel MPI software and NVIDIA GPU kepler-model cards hardware, since i think this might be useful for any of you fellow scientists struggling to get working their quantum espresso GPU-enabled installations. I, by no means, do pretend to offer an in-depth description of every and all given steps, since i’m no a technology expert; in fact, much of this are referred to mail discussions, Urls and documentation readings found out inside the same used installation packages. *The only purpose of this post* is to give some useful advice and, mainly, to unify and share to whom may be interested all the available information I’ve found in order to get, to the present extent of my technology skills, a more-or-less complete and comprehensive tutorial containing all what it’s needed to get success about QE-GPU installation and usage. A big *thank you* to the following scholars for all of your highly valuable advice and key assistance to get this done: *Ari Paavo Seitsonen* *Claudio Quarti* and all of you *PW_FORUM FELLOWS* * * * * All trademarks, copyrights and author ownerships over texts, codes and original information links *are respected and are the exclusive property of their rightfully legitimate owners*. I apologize for any typos or vocabulary/redaction errors; I’m not a native english speaker. All said above, in the attached file I share what I did to get a flawless compilation. *Best regards, * Josué Clavijo, Dr. Sc. in Chemistry Assistant Professor Universidad Nacional de Colombia Science College Chemistry Department ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- PhD. Research Fellow, Dept. of Physics & Materials Science, City University of Hong Kong Tel: +852 3442 4000 Fax: +852 3442 0538 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Tutorial: Install QE-GPU binaries in latest ubuntu systems (v. 16.04), Nvidia Cuda 7.5 , Intel MKL and Intel MPI software with NVIDIA cards hardware
Dear all, I’m posting the following rather introductory, not professional-level tutorial for Installing QE-GPU binaries In recent ubuntu systems using Nvidia Cuda, Intel MKL, Intel MPI software and NVIDIA GPU kepler-model cards hardware, since i think this might be useful for any of you fellow scientists struggling to get working their quantum espresso GPU-enabled installations. I, by no means, do pretend to offer an in-depth description of every and all given steps, since i’m no a technology expert; in fact, much of this are referred to mail discussions, Urls and documentation readings found out inside the same used installation packages. *The only purpose of this post* is to give some useful advice and, mainly, to unify and share to whom may be interested all the available information I’ve found in order to get, to the present extent of my technology skills, a more-or-less complete and comprehensive tutorial containing all what it’s needed to get success about QE-GPU installation and usage. A big *thank you* to the following scholars for all of your highly valuable advice and key assistance to get this done: *Ari Paavo Seitsonen* *Claudio Quarti* and all of you *PW_FORUM FELLOWS* All trademarks, copyrights and author ownerships over texts, codes and original information links *are respected and are the exclusive property of their rightfully legitimate owners*. I apologize for any typos or vocabulary/redaction errors; I’m not a native english speaker. All said above, in the attached file I share what I did to get a flawless compilation. *Best regards, * Josué Clavijo, Dr. Sc. in Chemistry Assistant Professor Universidad Nacional de Colombia Science College Chemistry Department I’m posting the following rather introductory, not professional-level tutorial for Installing QE-GPU binaries In ubuntu systems using Nvidia Cuda, Intel MKL, Intel MPI software and NVIDIA cards hardware since i think this would be useful for any of you fellow scientists struggling to get working their quantum espresso GPU-enabled installations. I, by no means, do pretend to offer an in-depth description of every and all given steps, since i’m no a technology expert; in fact, much of this are referred to Urls and documentation found out inside the same used installation packages. The only purpose of this post is to give some useful advice and, mainly, to unite all the available information I’ve found in order to get, to the present extent of my technology skills, a more-or-less complete and comprehensive tutorial containing all what it’s needed to get success about QE-GPU installation and usage. A BIG THANK YOU to the following scholars for all you you advice and key assistance to get this done: PW_FORUM FELLOWS Ari Paavo Seitsonen Claudio Quarti All trademarks, copyrights, author ownerships over texts, codes and original information links are respected and are the exclusive property of their rightfully legitimate owners. I apologize for any typos/missing vocabulary/redaction errors; I’m not a native english speaker. ALL SAID ABOVE , HERE’S WHAT I DID TO GET A FLAWLESS COMPILATION FOR QE-GPU BINARIES BASIC HARDWARE/SOFTWARE SYSTEM SETUP EXAMPLE: -> UBUNTU MATE 16.04 LTS (MANY People posting in the Web recommends MATE or another Ubuntu “Flavor” instead original ubuntu distribution, due to the Unity graphic desktop interface suffers of crash issues using Nvidia Cards very often) (NOTE: Why using a graphic interface? Mainly due to get able to use PW-Gui for QE binary executables, Virtual NanoLab Interface, XCrysden and another auxiliary and useful crystallography tools such as Vesta, and also to be able to use remote manager solutions such as Teamviewer.) -> GPU Card 1: NVIDIA QUADRO K620 -> GPU Card 2: NVIDIA TESLA K20C -> CUDA 7.5 -> NVIDIA DRIVER 364 -> QUANTUM ESPRESSO 5.4.0 -> QE-GPU 5.4.0 TESTED pw-gpu.x and ph-gpu.x performance using Barium Titanate and Methyl Ammonium Lead Iodide perovskite unit cells (from *.cif crystallographic files, exported to QE format using the free Virtual Nanolab GUI and edited with the right path for PPs’ and outdir folders, and some chosen prefix .) - not so very extensive benchmarks, only proof-of-working tests -: pw-gpu.x works in SCF with full-relativistic PPs and non collinear spin-orbit settings, Relax and VC-Relax modes including force and stress minimization in vc-relax and relax modes. The nscf mode was not tested, but I see no reason this mode would crash) ph-gpu.x calculates Raman and IR spectra using a fully relaxed cell in gamma-only mode, following tutorial examples in the quantum espresso packages; Various automatic k-points grids and e_cutoffs used. Also, the ./pw_cutoff.sh tests for optimal e_cutoff for PPS used also works: directions posted in http://larrucea.eu/checking-optimum-cutoff-qe/ . Finally, the nvidia-smi test shows the usage of the Tesla GPU for calculations. I’m open to every comments, suggestions and corre
Re: [Pw_forum] controlling output
See variable "printout" in electrons.f90. Paolo On Wed, Aug 24, 2016 at 3:39 PM, Murray Daw wrote: > I am writing a driver that will call the PWSCF functions numerous times > (~10,000). > It is producing more output than I need. > Is there any way to reduce the amount of output? > I have verbosity set to ‘low’ already. > I don’t want to turn it off completely, just lower it. > > Thanks. > > Best, > Murray Daw > > > MURRAY S. DAW > R. A. Bowen Professor of Physics > Dept of Physics & Astronomy > Clemson University > 202A Kinard Labs > Clemson, SC 29634-0978 > Phone: (864)656-6702 > FAX: (864)656-0805 > e-mail: d...@clemson.edu > website http://myweb.clemson.edu/~daw > > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] error messege igcx
If you are using option "input_dft", check that he value you provided is correct. If not: check the DFT label in the header of pseudopotential files (for UPF files, search for 'Exchange_Correlation') Paolo On Wed, Aug 24, 2016 at 11:49 AM, mohammadreza hosseini < mhr.hosse...@modares.ac.ir> wrote: > Dear all > > I am studding electronic and magnetic properties of SnO2 clusters. I have > performed relax calculations and now i am doing SCF job using espresso > v.5.1. In the scf calculations i get this error : > > > Error in routine set_dft_from_name (1): > conflicting values for igcx > > I have searched different webs in particular espresso forum. > Is it possible for you to help me what i should do? > > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] controlling output
I am writing a driver that will call the PWSCF functions numerous times (~10,000). It is producing more output than I need. Is there any way to reduce the amount of output? I have verbosity set to ‘low’ already. I don’t want to turn it off completely, just lower it. Thanks. Best, Murray Daw MURRAY S. DAW R. A. Bowen Professor of Physics Dept of Physics & Astronomy Clemson University 202A Kinard Labs Clemson, SC 29634-0978 Phone: (864)656-6702 FAX: (864)656-0805 e-mail: d...@clemson.edu website http://myweb.clemson.edu/~daw ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] x-axis of an emission spectrum
Dear all, please, somebody tell me what comes in the x-axis in order to determine emission spectrum of a system. Regards Mulwa Winfred. D Phil Student, Computational Material Science Group, University of the Free State - QwaQwa, South Africa. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] error messege igcx
Dear all I am studding electronic and magnetic properties of SnO2 clusters. I have performed relax calculations and now i am doing SCF job using espresso v.5.1. In the scf calculations i get this error : Error in routine set_dft_from_name (1): conflicting values for igcx I have searched different webs in particular espresso forum. Is it possible for you to help me what i should do?___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] phonon.x
Dear all, i am trying to get the emission spectrum of my system. Is it inorder if i use the phonon.x executable ? Kind regards Mulwa Winfred. D Phil Student, Computational Material Science Group, University of the Free State - QwaQwa, South Africa. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
