[QE-users] pp.x segfaults for occupations='fixed' and nspin=2 calculation
Konrad Gruszka
konrad.gruszka at pcz.pl
Tue Dec 9 11:04:20 CET 2025
I've tried for 1 cpu giving it as much as 384G of RAM (max for one
node). The total RAM usage for successful nonmagnetic calculations is
about 45 GB, with size of resulting files of about ~500 MB or less.
From slurm, I can see that this process did not tried to reserve much
RAM:
JobID JobName State ExitCode ReqMem AveRSS MaxRSS
AllocCPUS
------------ ---------- ---------- -------- ---------- ----------
---------- ----------
10201284 GaPP FAILED 11:0 374G
1
10201284.ba+ batch FAILED 11:0 10020K 10020K
1
What can I do to try resolve this?
Regards
Konrad
W dniu 9.12.2025 o 09:51, Paolo Giannozzi pisze:
> Segfaults with no other error message are often out-of-memory errors.
> pp.x may or may not be optimized for memory usage (some parts are not
> optimized at all, I guess, because it is not worth the effort for
> typical use cases). If there is something wrong with case nspin=2, it
> should be reproducible with much smaller runs as well.
>
> Paolo
>
>
> On 12/9/25 09:10, Konrad Gruszka via users wrote:
>> Dear QE users,
>>
>> I'm having a problem with pp.x calculation for semiconductor with a
>> gap (occuapations='fixed') with magnetism (nspin=2 +
>> tot_magnetization=1). I've tested this using QE version 7.3.1 and 7.5.
>>
>> The pp.x is constantly giving me segfaults regardless of whether I
>> want to do plotnum=0 or plotnum=6, while if there's no nspin=2, pp.x
>> for nonmagnetic calculation goes fine. I've also tried projwfc.x to
>> see magnetic moments, no luck also - segfaults. The calculations are
>> done on HPC using 192 cpu cores, I also tried on 1 CPU for pp.x:
>>
>> mpirun -np 192 pw.x -npool 4 -ntg 8 -in ga.scf.in > ga.scf.out
>>
>> mpirun -np 192 pp.x -in pp.in > pp.out
>>
>>
>> output from pp.x:
>>
>> Program POST-PROC v.7.5 starts on 8Dec2025 at 23: 2:54
>>
>> This program is part of the open-source Quantum ESPRESSO suite
>> for quantum simulation of materials; please cite
>> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502
>> (2009);
>> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901
>> (2017);
>> "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
>> URL http://www.quantum-espresso.org",
>> in publications or presentations arising from this work. More
>> details at
>> http://www.quantum-espresso.org/quote
>>
>> Parallel version (MPI & OpenMP), running on 192 processor
>> cores
>> Number of MPI processes: 192
>> Threads/MPI process: 1
>>
>> MPI processes distributed on 1 nodes
>> R & G space division: proc/nbgrp/npool/nimage = 192
>> 341092 MiB available memory on the printing compute node when
>> the environment starts
>>
>> Reading xml data from directory:
>>
>> ./tmp/geas2_mag.save/
>> file Ge.pbe-dn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S 4P 3D
>> renormalized
>> file Ge.pbe-dn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S 4P 3D
>> renormalized
>>
>> IMPORTANT: XC functional enforced from input :
>> Exchange-correlation= PBE
>> ( 1 4 3 4 0 0 0)
>> Any further DFT definition will be discarded
>> Please, verify this is what you really want
>>
>> After this segfault (matter of seconds after running), no additional
>> info here.
>>
>> Is there any known problem with such combination of system parameters
>> or are my inputs just wrong?
>>
>>
>> Below is my pp.x input file:
>>
>> &INPUTPP
>> filplot = 'ppout.rho'
>> outdir = './tmp'
>> plot_num = 0
>> prefix = 'geas2_mag'
>> /
>> &PLOT
>> fileout = 'rho.cube'
>> iflag = 3
>> output_format = 6
>> /
>>
>> Previous to SCF I've done vc-relax, both converging fine. System is
>> 2D with a vacancy that induces magnetism.
>>
>> Input for SCF calculation after which I try pp.x:
>>
>> &CONTROL
>> calculation = 'scf'
>> prefix = 'geas2_mag'
>> pseudo_dir = '../pp/'
>> outdir = './tmp'
>> restart_mode = 'from_scratch'
>> etot_conv_thr = 1.0D-5
>> forc_conv_thr = 1.0D-4
>> tprnfor = .false.
>> tstress = .false.
>> /
>>
>> &SYSTEM
>> ibrav = 0
>> nat = 71
>> ntyp = 3
>> ecutwfc = 80
>> ecutrho = 640
>> occupations = 'fixed'
>> nspin=2
>> tot_magnetization=1
>> assume_isolated = '2D'
>> starting_magnetization(1) = 0.00 ! Ge
>> starting_magnetization(2) = 0.20 ! GeMAG
>> starting_magnetization(3) = 0.00 ! As
>>
>> /
>>
>> &ELECTRONS
>> conv_thr = 1.0D-10
>> mixing_beta = 0.7d0
>> electron_maxstep= 500
>> mixing_mode = 'plain'
>> /
>>
>> ATOMIC_SPECIES
>> Ge 72.64 Ge.pbe-dn-kjpaw_psl.1.0.0.UPF
>> GeMAG 72.64 Ge.pbe-dn-kjpaw_psl.1.0.0.UPF
>> As 74.9216 As.pbe-n-kjpaw_psl.1.0.0.UPF
>>
>> CELL_PARAMETERS (angstrom)
>> 11.132390620 10.714510184 0.000000000
>> -11.132390620 10.714510184 0.000000000
>> 0.000000000 0.000000000 30.272253940
>>
>> ATOMIC_POSITIONS (angstrom)
>> Ge 0.0163362844 6.1146929139 16.6554928040
>> Ge -0.0551119261 0.7975784520 13.5266388254
>> GeMAG 1.8553984371 8.6000205492 14.8011166052
>> Ge 1.8553984371 3.0714979901 15.4473783907
>> As 0.0755034661 6.9191645903 14.3261240522
>> As -0.0239102020 1.5214443595 15.8854390605
>> As -0.0143271795 8.0302432723 18.2433445958
>> ...
>>
>> ...
>>
>> As -1.4991101973 10.1257107631 12.9365799592
>> As -1.8809867461 4.6872226564 17.3505252161
>>
>> K_POINTS automatic
>> 4 4 1 0 0 0
>>
>> I've truncated input file due to its size, but I could send full if
>> needed.
>>
>> Regards
>>
>> Konrad Gruszka
>>
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