[QE-users] QE didn't generate output files in scf calculation

[M.Golmoammadi]

yes, I renamed that file and I had scf.out but it was completely empty.
Thanks for your advice. Definitely I try working in BURAI as what you
recommended.

On Sun, Nov 29, 2020 at 12:16 AM Husak Michal <Michal.Husak at vscht.cz> wrote:

> I expect you had renamed your input to scf.in ...
> I expect the scf.out was not created ...
>
> Sound like problem with MPI or quantum espresso on your system.
> I am not a Linux specialist (i use Linux only on supercomputers).
> Try quantum espresso on Windows or ask some Linux people for asistance ....
>
> Strange your system makes 4 core run impossible ...
> ________________________________
> From: users <users-bounces at lists.quantum-espresso.org> on behalf of
> M.Golmoammadi <mahsa.arad1393 at gmail.com>
> Sent: Saturday, November 28, 2020 6:15:04 PM
> To: Quantum ESPRESSO users Forum
> Subject: Re: [QE-users] QE didn't generate output files in scf calculation
>
> Firstly, Thanks for your help. I entered your recommended code, but again
> I didn't receive output file. I attached the picture of the error. Also. it
> is noteworthy to mention that I use VMware Workstation Pro and Ubunthu for
> running quantum espresso calculations. I would be really thankful If you
> could help me to find how I can solve this problem and run scf calculation.
> Thanks
> Mahsa
> [Capture.JPG]
>
> On Sat, Nov 28, 2020 at 12:53 AM Husak Michal <Michal.Husak at vscht.cz
> <mailto:Michal.Husak at vscht.cz>> wrote:
> Sorry
> The sintax is:
> mpirun -np 4 pw.x < scf.in<http://scf.in> > scf.out
> You work probably on Linux ...
>
> On Windows you can use
> pw.exe < scf.in<http://scf.in> > scf.out
>
> MP is set defalut to 4 ... Can be controled by enviromental variable.
> MPI run on Windows is a bit complex (I can send .bat Monday).
>
> If you know nothing about Quantum Espresso I suggest to start under
> Windows wit BURAI user interface, before you start to do things manualy ...
>
> Michal
> ________________________________
> From: users <users-bounces at lists.quantum-espresso.org<mailto:
> users-bounces at lists.quantum-espresso.org>> on behalf of M.Golmoammadi <
> mahsa.arad1393 at gmail.com<mailto:mahsa.arad1393 at gmail.com>>
> Sent: Friday, November 27, 2020 8:55:53 PM
> To: Quantum ESPRESSO users Forum
> Subject: Re: [QE-users] QE didn't generate output files in scf calculation
>
> I do that, but I received this error: How can I run this file??
>
>  No executable was specified on the mpirun command line.
>
> Aborting.
>
> On Fri, Nov 27, 2020 at 10:33 PM Husak Michal <Michal.Husak at vscht.cz
> <mailto:Michal.Husak at vscht.cz><mailto:Michal.Husak at vscht.cz<mailto:
> Michal.Husak at vscht.cz>>> wrote:
> Correct sintax:
> mpirun -np 4 < scf.in<http://scf.in><http://scf.in> > scf.out
> Check documentatio. The filenames are not paramsters, but IO sources ..
> ________________________________
> From: users <users-bounces at lists.quantum-espresso.org<mailto:
> users-bounces at lists.quantum-espresso.org><mailto:
> users-bounces at lists.quantum-espresso.org<mailto:
> users-bounces at lists.quantum-espresso.org>>> on behalf of M.Golmoammadi <
> mahsa.arad1393 at gmail.com<mailto:mahsa.arad1393 at gmail.com><mailto:
> mahsa.arad1393 at gmail.com<mailto:mahsa.arad1393 at gmail.com>>>
> Sent: Friday, November 27, 2020 7:50:58 PM
> To: users at lists.quantum-espresso.org<mailto:
> users at lists.quantum-espresso.org><mailto:users at lists.quantum-espresso.org
> <mailto:users at lists.quantum-espresso.org>>
> Subject: [QE-users] QE didn't generate output files in scf calculation
>
> Hi
> I am new to quantum espresso, and as the first step, I wanna calculate SCF
> file calculation and get output files.
> I entered the following command in the terminal, but after passing up to 8
> hours I didn't have any output file. Can you help me to solve this problem??
> ==========
> entered command:
> $ $ mpirun -np 2 pw.x Sample-1.pw.in<http://Sample-1.pw.in><
> http://Sample-1.pw.in><http://Sample-1.pw.in> Sample-a.pw.out
>
> what appeared in terminal:
> Program PWSCF v.6.3 starts on 26Nov2020 at 10:12:45
>
>      This program is part of the open-source Quantum ESPRESSO suite
>      for quantum simulation of materials; please cite
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
>           URL http://www.quantum-espresso.org<
> http://www.quantum-espresso.org/>",
>      in publications or presentations arising from this work. More details
> at
>      http://www.quantum-espresso.org/quote
>
>      Parallel version (MPI), running on     2 processors
>
>      MPI processes distributed on     1 nodes
>      R & G space division:  proc/nbgrp/npool/nimage =       2
>      Waiting for input...
>
>
> thanks ahead
> Mahsa Golmohammadi
> Amirkabir University of Technology
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