[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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