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

[Husak Michal]

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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