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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--------------------------------------------------------------------------------
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_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
