[QE-users] hp.x error in Cygwin64 Terminal

[한현구]

I have to update my lab supercomputer server. And I try it again. Have a good day. thank you for answering!!
 
HyunGu
Graduate student
Konkuk university, South Korea

-----Original Message-----
From: "Iurii TIMROV"<iurii.timrov at epfl.ch>
To: "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>;
Cc:
Sent: 2021-01-15 (금) 17:43:05 (GMT+09:00)
Subject: Re: [QE-users] hp.x error in Cygwin64 Terminal
 
> I am not sure that hp.x was already distributed in QE when the 6.4.1 version was released.

Yes, it was. In any case, it is better to use QE 6.7 because there were bug fixes.

Greetings,
Iurii

--
Dr. Iurii TIMROV
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Pietro Delugas <pdelugas at sissa.it>
Sent: Friday, January 15, 2021 9:31:52 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] hp.x error in Cygwin64 Terminal
 
Hello
 
The problem is on the supercomputer side. I am not sure that hp.x was already distributed in QE when the 6.4.1 version was released.
Have you checked that the hp.x executable is in the executable path ?
Regards – Pietro
 
 
Sent from Mail for Windows 10
 
From: 한현구
Sent: Friday, January 15, 2021 4:17 AM
To: users at lists.quantum-espresso.org
Subject: [QE-users] hp.x error in Cygwin64 Terminal
 
Hello, everyone using quantum-espresso!!!
I am a graduate school student in South Korea. I faced some problems in hp calculation(linear response method). I read shared documentations in quantum-espresso. But I still don`t know why hp calculation failed in Cygwin64 Terminal environment. And I share my hp script file and input file for better solution. Cygwin64 Terminal is to use my lab supercomputer.
 
1. hp input file
==================================================
 &inputhp
   prefix = 'NiO2',
   outdir = './outdir',
   nq1 = 2, nq2 = 2, nq3 = 1,
   conv_thr_chi = 1.0d-8,
   iverbosity = 2
 /
==================================================
 
 
2. hp.x script for using supercomputer in my lab server
 
==================================================
 
#!/bin/bash
 
#PBS -l nodes=1:ppn=8
#PBS -N NiO2.hp
#PBS -q workq
 
#PBS -r n
#PBS -j oe
 
cd $PBS_O_WORKDIR
 
MPI_EXEC="/opt/mpi/intel-14.0/openmpi-4.0.3/bin/mpirun"
NPROC=`wc -l < $PBS_NODEFILE`
 
$MPI_EXEC -machinefile $PBS_NODEFILE -n $NPROC hp.x < NiO2.hp.in > NiO2.hp.out
 
========================================================================
 
3. hp output file
 
======================================================================= 
8 total processes failed to start
=======================================================================
 
I personally think that it is not a input file problem. But Rather, it is a hp script error or executable error. My Quantum-espresso version 6.4.1.
and I used correct pseudopotentials that are given by quantum espresso pseudopotential.   Thank you!!!



 
 
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