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

Paolo Giannozzi p.giannozzi at gmail.com
Mon Nov 9 10:06:36 CET 2015 

The latest version works  for me (more exactly, doesn't crash) both in
serial and in parallel (MPI only) execution, on a PC.

Paolo

On Sat, Nov 7, 2015 at 5:35 PM, Roberto Gaspari <Roberto.Gaspari at iit.it>
wrote:

> 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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> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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