<div dir="ltr">yes, I renamed that file and I had scf.out but it was completely empty. <div>Thanks for your advice. Definitely I try working in BURAI as what you recommended. </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Nov 29, 2020 at 12:16 AM Husak Michal <<a href="mailto:Michal.Husak@vscht.cz">Michal.Husak@vscht.cz</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">I expect you had renamed your input to <a href="http://scf.in" rel="noreferrer" target="_blank">scf.in</a> ...<br>
I expect the scf.out was not created ...<br>
<br>
Sound like problem with MPI or quantum espresso on your system.<br>
I am not a Linux specialist (i use Linux only on supercomputers).<br>
Try quantum espresso on Windows or ask some Linux people for asistance ....<br>
<br>
Strange your system makes 4 core run impossible ...<br>
________________________________<br>
From: users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of M.Golmoammadi <<a href="mailto:mahsa.arad1393@gmail.com" target="_blank">mahsa.arad1393@gmail.com</a>><br>
Sent: Saturday, November 28, 2020 6:15:04 PM<br>
To: Quantum ESPRESSO users Forum<br>
Subject: Re: [QE-users] QE didn't generate output files in scf calculation<br>
<br>
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.<br>
Thanks<br>
Mahsa<br>
[Capture.JPG]<br>
<br>
On Sat, Nov 28, 2020 at 12:53 AM Husak Michal <<a href="mailto:Michal.Husak@vscht.cz" target="_blank">Michal.Husak@vscht.cz</a><mailto:<a href="mailto:Michal.Husak@vscht.cz" target="_blank">Michal.Husak@vscht.cz</a>>> wrote:<br>
Sorry<br>
The sintax is:<br>
mpirun -np 4 pw.x < <a href="http://scf.in" rel="noreferrer" target="_blank">scf.in</a><<a href="http://scf.in" rel="noreferrer" target="_blank">http://scf.in</a>> > scf.out<br>
You work probably on Linux ...<br>
<br>
On Windows you can use<br>
pw.exe < <a href="http://scf.in" rel="noreferrer" target="_blank">scf.in</a><<a href="http://scf.in" rel="noreferrer" target="_blank">http://scf.in</a>> > scf.out<br>
<br>
MP is set defalut to 4 ... Can be controled by enviromental variable.<br>
MPI run on Windows is a bit complex (I can send .bat Monday).<br>
<br>
If you know nothing about Quantum Espresso I suggest to start under Windows wit BURAI user interface, before you start to do things manualy ...<br>
<br>
Michal<br>
________________________________<br>
From: users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a><mailto:<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>>> on behalf of M.Golmoammadi <<a href="mailto:mahsa.arad1393@gmail.com" target="_blank">mahsa.arad1393@gmail.com</a><mailto:<a href="mailto:mahsa.arad1393@gmail.com" target="_blank">mahsa.arad1393@gmail.com</a>>><br>
Sent: Friday, November 27, 2020 8:55:53 PM<br>
To: Quantum ESPRESSO users Forum<br>
Subject: Re: [QE-users] QE didn't generate output files in scf calculation<br>
<br>
I do that, but I received this error: How can I run this file??<br>
<br>
No executable was specified on the mpirun command line.<br>
<br>
Aborting.<br>
<br>
On Fri, Nov 27, 2020 at 10:33 PM Husak Michal <<a href="mailto:Michal.Husak@vscht.cz" target="_blank">Michal.Husak@vscht.cz</a><mailto:<a href="mailto:Michal.Husak@vscht.cz" target="_blank">Michal.Husak@vscht.cz</a>><mailto:<a href="mailto:Michal.Husak@vscht.cz" target="_blank">Michal.Husak@vscht.cz</a><mailto:<a href="mailto:Michal.Husak@vscht.cz" target="_blank">Michal.Husak@vscht.cz</a>>>> wrote:<br>
Correct sintax:<br>
mpirun -np 4 < <a href="http://scf.in" rel="noreferrer" target="_blank">scf.in</a><<a href="http://scf.in" rel="noreferrer" target="_blank">http://scf.in</a>><<a href="http://scf.in" rel="noreferrer" target="_blank">http://scf.in</a>> > scf.out<br>
Check documentatio. The filenames are not paramsters, but IO sources ..<br>
________________________________<br>
From: users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a><mailto:<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>><mailto:<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a><mailto:<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>>>> on behalf of M.Golmoammadi <<a href="mailto:mahsa.arad1393@gmail.com" target="_blank">mahsa.arad1393@gmail.com</a><mailto:<a href="mailto:mahsa.arad1393@gmail.com" target="_blank">mahsa.arad1393@gmail.com</a>><mailto:<a href="mailto:mahsa.arad1393@gmail.com" target="_blank">mahsa.arad1393@gmail.com</a><mailto:<a href="mailto:mahsa.arad1393@gmail.com" target="_blank">mahsa.arad1393@gmail.com</a>>>><br>
Sent: Friday, November 27, 2020 7:50:58 PM<br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><mailto:<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><mailto:<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><mailto:<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>><br>
Subject: [QE-users] QE didn't generate output files in scf calculation<br>
<br>
Hi<br>
I am new to quantum espresso, and as the first step, I wanna calculate SCF file calculation and get output files.<br>
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??<br>
==========<br>
entered command:<br>
$ $ mpirun -np 2 pw.x <a href="http://Sample-1.pw.in" rel="noreferrer" target="_blank">Sample-1.pw.in</a><<a href="http://Sample-1.pw.in" rel="noreferrer" target="_blank">http://Sample-1.pw.in</a>><<a href="http://Sample-1.pw.in" rel="noreferrer" target="_blank">http://Sample-1.pw.in</a>><<a href="http://Sample-1.pw.in" rel="noreferrer" target="_blank">http://Sample-1.pw.in</a>> Sample-a.pw.out<br>
<br>
what appeared in terminal:<br>
Program PWSCF v.6.3 starts on 26Nov2020 at 10:12:45<br>
<br>
This program is part of the open-source Quantum ESPRESSO suite<br>
for quantum simulation of materials; please cite<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br>
URL <a href="http://www.quantum-espresso.org" rel="noreferrer" target="_blank">http://www.quantum-espresso.org</a><<a href="http://www.quantum-espresso.org/" rel="noreferrer" target="_blank">http://www.quantum-espresso.org/</a>>",<br>
in publications or presentations arising from this work. More details at<br>
<a href="http://www.quantum-espresso.org/quote" rel="noreferrer" target="_blank">http://www.quantum-espresso.org/quote</a><br>
<br>
Parallel version (MPI), running on 2 processors<br>
<br>
MPI processes distributed on 1 nodes<br>
R & G space division: proc/nbgrp/npool/nimage = 2<br>
Waiting for input...<br>
<br>
<br>
thanks ahead<br>
Mahsa Golmohammadi<br>
Amirkabir University of Technology<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a><<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">http://www.max-centre.eu</a>><<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">http://www.max-centre.eu</a>>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><mailto:<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><mailto:<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><mailto:<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a><<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">http://www.max-centre.eu</a>>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><mailto:<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div>