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

[Pietro Delugas]

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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