Dear Paolo, thanks for you reply. I have installed qe 5.2.1 on my internal cluster using gnu compilers as well as on cineca, by copying and pasting the lines in the file README.CINECA_fermi in the install directory of the qe distribution from module purge to make all. In both cases I get the same behavior as described in the previous email. A friend of mine, with qe installed using intel compilers, could complete the simulation, so could that peraphs be a compiler issue?
Thank you Roberto Gaspari Istituto Italiano di Tecnologia Compunet ---------- 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 <[email protected]> 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 > > > > > > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20151109/590ff88c/attachment-0001.html ------------------------------ _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum End of Pw_forum Digest, Vol 100, Issue 9 **************************************** _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
