[QE-users] Fwd: projwfc.x out of memory

[Aldo Ugolotti]

Thanks for your replies. I will run some other test you suggested and I 
will post the results back. Unluckily I have not enough space on my 
local machine to test it there.

As of now I can tell you that the systems I am studying are made of at 
least 74 atoms (max 81), with 645 to 400 nbands; there are 20 special 
kpoints in the brillouin zone, that become 265 when thickening the mesh 
for pdos.

I am trying to run the task on Marconi (Skylake), I have tried 1x48, 
2x48 cores both with no pools and 1x45 with 5 pools with no luck. I have 
tried to change Emin, Emax, DeltaE down to -4,-3,0.01 as well.

This is the related input:

&CONTROL
calculation = 'scf'
prefix='2r3x2r3_dos_test'
pseudo_dir = '/marconi/home/userexternal/augolott/pseudo'
tstress=.f.
tprnfor = .true.
forc_conv_thr=1.0d-4
nstep=200
wf_collect=.true.
verbosity='high'
/
&SYSTEM
ibrav=4
a=10.2000010142
c=30.00
nat=74
ntyp=2
ecutwfc=86
!ecutrho=165
degauss=0.003
occupations ='smearing'
smearing  = 'm-p'
nbnd=645
/
&ELECTRONS
conv_thr = 1.d-6
mixing_mode = 'local-TF'
/
&IONS
/
ATOMIC_SPECIES
Si  28.0855  Si.pbe-mt_fhi.UPF
Ag 107.8672  Ag.pbe-mt_fhi.UPF
ATOMIC_POSITIONS (crystal)
Si       0.389719226   0.902048934   0.403949350
Si       0.207414818   0.966366069   0.420285747
Si       0.818362912   0.060748515   0.405994280
Si       0.059165621   0.258650658   0.420341363
Si       0.250282390   0.207207385   0.406005611
Si       0.628950043   0.122407733   0.405376345
Si       0.677739575   0.347610571   0.442355035
Si       0.501364009   0.396542146   0.405416290
Si       0.520172471   0.635739392   0.403940729
Si       0.903011705   0.524034890   0.405424487
Si       0.123393314   0.505218996   0.403938123
Si       0.344421303   0.681011451   0.442423856
Si       0.964844020   0.775131421   0.406009339
Si       0.766875532   0.818091245   0.420161041
Ag       0.847842749   0.679394480   0.326716052
Ag       0.170888122   0.345852477   0.332731157
Ag       0.510738294   0.512960750   0.324707642
Ag       0.679276697   0.842785931   0.332668892
Ag       0.344218940   0.680977212   0.339139267
Ag       0.182355746   0.854289615   0.332727835
Ag       0.512135768   0.015494464   0.324695029
Ag       0.010807750   0.014339787   0.333850001
Ag       0.009671579   0.514467307   0.324709961
Ag       0.838877114   0.177332948   0.326695032
Ag       0.677555024   0.347663919   0.343312754
Ag       0.345781754   0.186220237   0.326693331
Ag       0.180842129   0.514062851   0.249007098
Ag       0.011892156   0.180822745   0.248149257
Ag       0.012628629   0.683077039   0.245700929
Ag       0.011750020   0.347835106   0.166255403
Ag       0.010340883   0.848215156   0.165600210
Ag       0.178066993   0.680320136   0.165981397
Ag       0.344043164   0.681002892   0.084372646    0   0   0
Ag       0.010660382   0.514305858   0.084393570    0   0   0
Ag       0.177308925   0.347669191   0.084394014    0   0   0
Ag       0.010704599   0.014328441   0.084370324    0   0   0
Ag       0.177389255   0.847692326   0.084379736    0   0   0
Ag       0.177281509   0.514289851   0.005267130    0   0   0
Ag       0.010647812   0.180963771   0.005243722    0   0   0
Ag       0.010626511   0.680956924   0.005274656    0   0   0
Ag       0.510999875   0.684563919   0.248999253
Ag       0.844271059   0.848876618   0.248132127
Ag       0.679094156   0.513322914   0.247271257
Ag       0.841510011   0.346017362   0.247276637
Ag       0.677710486   0.012444808   0.245686174
Ag       0.677201460   0.681794511   0.166248737
Ag       0.843692007   0.513702171   0.165537631
Ag       0.509415114   0.846976128   0.165978810
Ag       0.845057223   0.014714608   0.165599199
Ag       0.677400323   0.847622959   0.084387191    0   0   0
Ag       0.844019525   0.680955151   0.084393135    0   0   0
Ag       0.510652018   0.680929065   0.005258099    0   0   0
Ag       0.843987307   0.847595500   0.005254417    0   0   0
Ag       0.677282054   0.514251017   0.005255010    0   0   0
Ag       0.843980596   0.347605183   0.005254463    0   0   0
Ag       0.677348077   0.014270940   0.005271770    0   0   0
Ag       0.176198989   0.013189922   0.248149319
Ag       0.340487048   0.844232869   0.249004683
Ag       0.343240876   0.013282630   0.166245911
Ag       0.510716018   0.014322985   0.084388786    0   0   0
Ag       0.177324941   0.014311908   0.005239909    0   0   0
Ag       0.344006915   0.847640023   0.005242114    0   0   0
Ag       0.342005911   0.347375860   0.245702121
Ag       0.511765223   0.183572724   0.247260475
Ag       0.344716130   0.515622968   0.165982117
Ag       0.176826101   0.179998767   0.165607085
Ag       0.511332585   0.347873496   0.165536953
Ag       0.677174810   0.181351562   0.165535315
Ag       0.510719917   0.514321036   0.084391977    0   0   0
Ag       0.677343680   0.347627353   0.084383706    0   0   0
Ag       0.344002343   0.180981883   0.084395863    0   0   0
Ag       0.844027130   0.180981967   0.084390289    0   0   0
Ag       0.343955917   0.347614184   0.005280769    0   0   0
Ag       0.510644322   0.180926314   0.005257064    0   0   0
K_POINTS {automatic}
23 23 1  0 0 0

Best regards,

-- 
Aldo Ugolotti

PhD student
Materials Science Dept. U5,
Università degli Studi di Milano-Bicocca
via Cozzi 55,
20125 Milano (MI)
Italy
e-mail: a.ugolotti at campus.unimib.it