[Pw_forum] troubles in using epsilon.x on spin-polarized pwscf calculations

Roberto Gaspari Roberto.Gaspari at iit.it
Sat Nov 7 17:35:40 CET 2015 

Dear quantum espresso community,

I am trying to use epsilon.x and I have troubles in reading
the output of pwscf in case of spin-polarized calculations.

If I run epsilon.x after a test calculation on bulk silicon, everything
goes to completion regularly. However, if I do a (test) spin-polarized
calculation on silicon, adding nspin=2 to the input (and the starting magnetization),
epsilon.x crashes into segmentation fault soon after reading the pwscf output.

I am testing the calculation on cineca fermi using pwscf5.0.3b, as well as on internal resources
with similar results.

I paste below the relevant files for submission on cineca-fermi in case anybody
kindly wanted to reproduce the behaviour.

Many thanks for your time and help,
Best Regards

Roberto Gaspari
Istituto Italiano di Tecnologia,
Compunet

## here the input of pw.x

&control
    prefix='silicon',
    pseudo_dir='/gpfs/scratch/userexternal/rgaspari/PSEUDO/',
    wf_collect=.true.,
    outdir = './'
 /
 &system
    ibrav=  2, celldm(1) =10.263142, nat=  2, ntyp= 1,nspin=2,
    starting_magnetization(1)=-0.1,
    ecutwfc = 70,
ecutrho = 280,
nosym=.true.,
occupations = 'smearing',
   degauss = 0.001,
 /
 &electrons
 /
ATOMIC_SPECIES
 Si  28.086  Si.pbe-rrkj.UPF
ATOMIC_POSITIONS
 Si 0.00 0.00 0.00
 Si 0.25 0.25 0.25
K_POINTS crystal
125
.20000000000000000000 .20000000000000000000 .20000000000000000000  1
.20000000000000000000 .20000000000000000000 .40000000000000000000  1
.20000000000000000000 .20000000000000000000 .60000000000000000000  1
.20000000000000000000 .20000000000000000000 .80000000000000000000  1
.20000000000000000000 .20000000000000000000 1.00000000000000000000  1
.20000000000000000000 .40000000000000000000 .20000000000000000000  1
.20000000000000000000 .40000000000000000000 .40000000000000000000  1
.20000000000000000000 .40000000000000000000 .60000000000000000000  1
.20000000000000000000 .40000000000000000000 .80000000000000000000  1
.20000000000000000000 .40000000000000000000 1.00000000000000000000  1
.20000000000000000000 .60000000000000000000 .20000000000000000000  1
.20000000000000000000 .60000000000000000000 .40000000000000000000  1
.20000000000000000000 .60000000000000000000 .60000000000000000000  1
.20000000000000000000 .60000000000000000000 .80000000000000000000  1
.20000000000000000000 .60000000000000000000 1.00000000000000000000  1
.20000000000000000000 .80000000000000000000 .20000000000000000000  1
.20000000000000000000 .80000000000000000000 .40000000000000000000  1
.20000000000000000000 .80000000000000000000 .60000000000000000000  1
.20000000000000000000 .80000000000000000000 .80000000000000000000  1
.20000000000000000000 .80000000000000000000 1.00000000000000000000  1
.20000000000000000000 1.00000000000000000000 .20000000000000000000  1
.20000000000000000000 1.00000000000000000000 .40000000000000000000  1
.20000000000000000000 1.00000000000000000000 .60000000000000000000  1
.20000000000000000000 1.00000000000000000000 .80000000000000000000  1
.20000000000000000000 1.00000000000000000000 1.00000000000000000000  1
.40000000000000000000 .20000000000000000000 .20000000000000000000  1
.40000000000000000000 .20000000000000000000 .40000000000000000000  1
.40000000000000000000 .20000000000000000000 .60000000000000000000  1
.40000000000000000000 .20000000000000000000 .80000000000000000000  1
.40000000000000000000 .20000000000000000000 1.00000000000000000000  1
.40000000000000000000 .40000000000000000000 .20000000000000000000  1
.40000000000000000000 .40000000000000000000 .40000000000000000000  1
.40000000000000000000 .40000000000000000000 .60000000000000000000  1
.40000000000000000000 .40000000000000000000 .80000000000000000000  1
.40000000000000000000 .40000000000000000000 1.00000000000000000000  1
.40000000000000000000 .60000000000000000000 .20000000000000000000  1
.40000000000000000000 .60000000000000000000 .40000000000000000000  1
.40000000000000000000 .60000000000000000000 .60000000000000000000  1
.40000000000000000000 .60000000000000000000 .80000000000000000000  1
.40000000000000000000 .60000000000000000000 1.00000000000000000000  1
.40000000000000000000 .80000000000000000000 .20000000000000000000  1
.40000000000000000000 .80000000000000000000 .40000000000000000000  1
.40000000000000000000 .80000000000000000000 .60000000000000000000  1
.40000000000000000000 .80000000000000000000 .80000000000000000000  1
.40000000000000000000 .80000000000000000000 1.00000000000000000000  1
.40000000000000000000 1.00000000000000000000 .20000000000000000000  1
.40000000000000000000 1.00000000000000000000 .40000000000000000000  1
.40000000000000000000 1.00000000000000000000 .60000000000000000000  1
.40000000000000000000 1.00000000000000000000 .80000000000000000000  1
.40000000000000000000 1.00000000000000000000 1.00000000000000000000  1
.60000000000000000000 .20000000000000000000 .20000000000000000000  1
.60000000000000000000 .20000000000000000000 .40000000000000000000  1
.60000000000000000000 .20000000000000000000 .60000000000000000000  1
.60000000000000000000 .20000000000000000000 .80000000000000000000  1
.60000000000000000000 .20000000000000000000 1.00000000000000000000  1
.60000000000000000000 .40000000000000000000 .20000000000000000000  1
.60000000000000000000 .40000000000000000000 .40000000000000000000  1
.60000000000000000000 .40000000000000000000 .60000000000000000000  1
.60000000000000000000 .40000000000000000000 .80000000000000000000  1
.60000000000000000000 .40000000000000000000 1.00000000000000000000  1
.60000000000000000000 .60000000000000000000 .20000000000000000000  1
.60000000000000000000 .60000000000000000000 .40000000000000000000  1
.60000000000000000000 .60000000000000000000 .60000000000000000000  1
.60000000000000000000 .60000000000000000000 .80000000000000000000  1
.60000000000000000000 .60000000000000000000 1.00000000000000000000  1
.60000000000000000000 .80000000000000000000 .20000000000000000000  1
.60000000000000000000 .80000000000000000000 .40000000000000000000  1
.60000000000000000000 .80000000000000000000 .60000000000000000000  1
.60000000000000000000 .80000000000000000000 .80000000000000000000  1
.60000000000000000000 .80000000000000000000 1.00000000000000000000  1
.60000000000000000000 1.00000000000000000000 .20000000000000000000  1
.60000000000000000000 1.00000000000000000000 .40000000000000000000  1
.60000000000000000000 1.00000000000000000000 .60000000000000000000  1
.60000000000000000000 1.00000000000000000000 .80000000000000000000  1
.60000000000000000000 1.00000000000000000000 1.00000000000000000000  1
.80000000000000000000 .20000000000000000000 .20000000000000000000  1
.80000000000000000000 .20000000000000000000 .40000000000000000000  1
.80000000000000000000 .20000000000000000000 .60000000000000000000  1
.80000000000000000000 .20000000000000000000 .80000000000000000000  1
.80000000000000000000 .20000000000000000000 1.00000000000000000000  1
.80000000000000000000 .40000000000000000000 .20000000000000000000  1
.80000000000000000000 .40000000000000000000 .40000000000000000000  1
.80000000000000000000 .40000000000000000000 .60000000000000000000  1
.80000000000000000000 .40000000000000000000 .80000000000000000000  1
.80000000000000000000 .40000000000000000000 1.00000000000000000000  1
.80000000000000000000 .60000000000000000000 .20000000000000000000  1
.80000000000000000000 .60000000000000000000 .40000000000000000000  1
.80000000000000000000 .60000000000000000000 .60000000000000000000  1
.80000000000000000000 .60000000000000000000 .80000000000000000000  1
.80000000000000000000 .60000000000000000000 1.00000000000000000000  1
.80000000000000000000 .80000000000000000000 .20000000000000000000  1
.80000000000000000000 .80000000000000000000 .40000000000000000000  1
.80000000000000000000 .80000000000000000000 .60000000000000000000  1
.80000000000000000000 .80000000000000000000 .80000000000000000000  1
.80000000000000000000 .80000000000000000000 1.00000000000000000000  1
.80000000000000000000 1.00000000000000000000 .20000000000000000000  1
.80000000000000000000 1.00000000000000000000 .40000000000000000000  1
.80000000000000000000 1.00000000000000000000 .60000000000000000000  1
.80000000000000000000 1.00000000000000000000 .80000000000000000000  1
.80000000000000000000 1.00000000000000000000 1.00000000000000000000  1
1.00000000000000000000 .20000000000000000000 .20000000000000000000  1
1.00000000000000000000 .20000000000000000000 .40000000000000000000  1
1.00000000000000000000 .20000000000000000000 .60000000000000000000  1
1.00000000000000000000 .20000000000000000000 .80000000000000000000  1
1.00000000000000000000 .20000000000000000000 1.00000000000000000000  1
1.00000000000000000000 .40000000000000000000 .20000000000000000000  1
1.00000000000000000000 .40000000000000000000 .40000000000000000000  1
1.00000000000000000000 .40000000000000000000 .60000000000000000000  1
1.00000000000000000000 .40000000000000000000 .80000000000000000000  1
1.00000000000000000000 .40000000000000000000 1.00000000000000000000  1
1.00000000000000000000 .60000000000000000000 .20000000000000000000  1
1.00000000000000000000 .60000000000000000000 .40000000000000000000  1
1.00000000000000000000 .60000000000000000000 .60000000000000000000  1
1.00000000000000000000 .60000000000000000000 .80000000000000000000  1
1.00000000000000000000 .60000000000000000000 1.00000000000000000000  1
1.00000000000000000000 .80000000000000000000 .20000000000000000000  1
1.00000000000000000000 .80000000000000000000 .40000000000000000000  1
1.00000000000000000000 .80000000000000000000 .60000000000000000000  1
1.00000000000000000000 .80000000000000000000 .80000000000000000000  1
1.00000000000000000000 .80000000000000000000 1.00000000000000000000  1
1.00000000000000000000 1.00000000000000000000 .20000000000000000000  1
1.00000000000000000000 1.00000000000000000000 .40000000000000000000  1
1.00000000000000000000 1.00000000000000000000 .60000000000000000000  1
1.00000000000000000000 1.00000000000000000000 .80000000000000000000  1
1.00000000000000000000 1.00000000000000000000 1.00000000000000000000  1

## here is the epsilon.in input

&inputpp
outdir='./',
prefix='silicon',
calculation='eps',
/
&energy_grid
smeartype='gauss',
intersmear=0.136d0,
intrasmear=0.0d0,
wmax=10.0d0,
wmin=0.0d0,
nw=500,
shift=0.0d0,
/

## here is the cineca submission file for pw.x

#!/bin/bash

# @ job_type = bluegene
# @ wall_clock_limit = 00:30:00
# @ notification = never
# @ bg_size = 64
# @ bg_rotate = FALSE
# @ job_name = myjob
# @ initialdir = .
# @ error = $(job_name)_$(jobid).err
# @ output = $(job_name)_$(jobid).out
# @ account_no = <my_account>
# @ queue

module load qe/5.0.3b
export WORKDIR=`pwd`/.
export BINDIR=$QE_HOME/bin

runjob --np 64 --ranks-per-node 8 --envs OMP_NUM_THREADS=4 --exe $BINDIR/pw.x --args -npools --args 16 < si.in > si.out


## here the submission file for epsilon.x

#!/bin/bash

# @ job_type = bluegene
# @ wall_clock_limit = 00:30:00
# @ notification = never
# @ bg_size = 64
# @ bg_rotate = FALSE
# @ job_name = myjob
# @ initialdir = .
# @ error = $(job_name)_$(jobid).err
# @ output = $(job_name)_$(jobid).out
# @ account_no = <my_account>
# @ queue

module load qe/5.0.3b
export WORKDIR=`pwd`/.
export BINDIR=$QE_HOME/bin
#
## This example allocates 8 MPI tasks per node with 4 OpenMP threads each.
runjob --np 64 --ranks-per-node 8 --envs OMP_NUM_THREADS=4 --exe $BINDIR/epsilon.x --args -npools --args 16 < epsilon.in > epsilon.out








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