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

한현구 manjunhan2 at naver.com
Fri Jan 15 03:57:41 CET 2021


Hyungu Han , Konkuk uni, South Korea
 
Hello, I am a graduate school student in South Korea.
I use Quantum-espresso through Cygwin64 Terminal. so I made input file of scf,hp and script file. I attached here to share my errors with you. I don`t know why my files make some errors. 
 
I exactly did scf calculations in quantum-espresso HP example08[NiO2.scf.in] and the results is OK. But ,as I mentioned it before, hp.x is not successful. how do I deal with?
 
 
hp input file 
======================
 &inputhp
   prefix = 'NiO2',
   outdir = './outdir',
   nq1 = 2, nq2 = 2, nq3 = 1,
   conv_thr_chi = 1.0d-8,
   iverbosity = 2
 /
=======================

My script fie

#!/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


====================================================================

hp output file [errors]

8 total processes failed to start

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