[QE-users] Out of memory in spin-polarized calculations?
Aulia Sukma Hutama
aulia.sukma.hutama at ugm.ac.id
Sat Dec 24 11:53:14 CET 2022
Dear QE Developers and Users,
I am calculating electronic structure for some two-dimensional slab
materials. However, when I switch on the spin polarization calculations,
i.e., nspin = 2 and specify the total magnetization, the program crashes
(with obscured MPI errors) a few minutes after these lines
Estimated total dynamical RAM > 13.41 GB
Generating pointlists ...
new r_m : 0.0687 (alat units) 1.6593 (a.u.) for type 1
new r_m : 0.0744 (alat units) 1.7956 (a.u.) for type 2
new r_m : 0.0687 (alat units) 1.6593 (a.u.) for type 3
Check: negative core charge= -0.000002
Initial potential from superposition of free atoms
starting charge 431.98888, renormalised to 432.00000
Starting wfcs are 336 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 517.0 secs
Self-consistent Calculation
iteration # 1 ecut= 45.00 Ry beta= 0.70
Davidson diagonalization with overlap
I am running parallel using mpirun in 12 processor, using qe v7.1. I
suspected that the error comes due to insufficient available RAM since I
used to have 16 GB RAM in my desktop computer. However, I recently upgraded
my machine to a 32 GB RAM, but the problem persists. It only occurs when
spin polarized calculation is activated. I have scrolled through the
troubleshooting on the QE webpage without avail.
However, when I calculate using qe v.6.5 in the same machine, that
calculation works smoothly without any error and the results appear to be
consistent with the literature, even using my previous 16 GB machine. At
this moment, I will probably employ qe v6.5 for my project, but in the
future I will probably have to switch to qe v7.1 since it has more user
friendly input, especially for DFT+U(+V) calculations. I believe that I
compiled both versions using the same compiler, environment, etc. Can
anyone give insight into what happens in this case?. Please see below one
of the input files.
&CONTROL
calculation = "scf",
pseudo_dir = "/home/kit/pseudo",
prefix = "TcS2"
/
&SYSTEM
ibrav = 0,
nat = 48,
ntyp = 3,
ecutwfc = 45.0,
ecutrho = 400.0,
nbnd = 300,
nspin = 2,
tot_magnetization = 0.0,
/
&ELECTRONS
conv_thr = 1.D-6,
/
ATOMIC_SPECIES
Tc 1.0 Tc.pbe-spn-kjpaw_psl.0.3.0.UPF
S 1.0 S.pbe-n-kjpaw_psl.1.0.0.UPF
O 1.0 O.pbe-n-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS angstrom
12.77686627 0.000439202 0.0000000000
6.265655336 11.38463069 0.0000000000
0.0000000000 0.0000000000 12.0000000000
ATOMIC_POSITIONS (angstrom)
Tc 4.8681648205 2.8282950764 3.5252508077
Tc 8.1008197205 8.6126403340 3.4465985039
Tc 11.3639244342 2.8784058563 3.4322457212
Tc 14.4814573750 8.5768900689 3.4611254097
Tc 6.1243824517 5.2843499195 3.4054551976
Tc 9.2859769258 11.1205084954 3.5079358365
Tc 12.5501517533 5.3022506153 3.4169441097
Tc 15.6741199532 11.0065008919 3.4286328276
Tc 7.7507445536 3.0270212606 3.4850520394
Tc 10.8988460162 8.7577382765 3.4795200336
Tc 14.2359961500 2.9788305239 3.5567234082
Tc 17.2968105508 8.7213588638 3.4983027213
Tc 3.3282446476 5.1443856525 3.4209441226
Tc 6.4739769360 10.8711632169 3.4131114537
Tc 9.7311834785 5.1660307518 3.3508718709
Tc 12.8666783326 10.8623579371 3.4045446585
O 3.1137920855 1.8340040263 2.8437314208
S 6.2571314096 7.4854751992 2.2543358478
S 9.5006356517 1.7928248869 2.2529842668
S 12.6411190583 7.4899016463 2.2587652221
S 7.9847223086 6.4038356725 4.5777392883
S 4.8962261249 0.6975177059 4.7296406164
S 14.3689559497 6.4084516267 4.6338911929
S 11.2379182648 0.7248293366 4.6234599177
S 6.3857249671 1.6210681936 2.1281352130
S 9.5843737492 7.3557709822 2.0824456746
S 12.9061272023 1.6249759542 2.1129453253
S 15.9711498518 7.3044166930 2.1167131928
S 4.6714178180 6.5610930509 4.7821288486
S 1.4695208609 0.8523433049 4.9063773474
S 11.0405869499 6.5714535109 4.7440592911
S 7.9263361365 0.8789461636 4.7849098351
S 4.7427209611 4.3507556506 1.7474840251
S 7.9816757552 10.2271554545 1.7587366509
S 11.2223705617 4.4335242802 1.6923051278
S 14.3312847875 10.1323762104 1.7207324077
S 6.2660255354 3.7405868577 5.1448279319
S 9.4350746439 9.4921695192 5.1486366434
S 12.7075366739 3.7421730369 5.1410100619
S 15.8245312495 9.4524306482 5.1701792036
S 7.8809512903 4.6588860216 1.8615919986
S 11.0189637439 10.4539443529 1.9127673915
S 14.3237148512 4.6134719981 1.9111670166
S 17.4334448548 10.3755910384 1.8930771966
S 3.1961933348 3.5770115187 5.1205949040
S 6.3440523273 9.2028784653 5.0032681734
S 9.5985204298 3.5271525709 4.9641169860
S 12.7275336090 9.2056351530 4.9996115212
K_POINTS automatic
4 4 1 0 0 0
--
Aulia Sukma Hutama
Department of Chemistry
Universitas Gadjah Mada
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