[Pw_forum] Error Message: Insufficient Virtual Memory

[Paolo Giannozzi]

Your structure looks rather funny when visualized with xcrysden.
Anyway: an estimate of memory usage is printed by the code after
initialization:
     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions      2910.00 Mb     (  275592,  692)
        NL pseudopotentials          1446.59 Mb     (  137796,  688)
        Each V/rho on FFT grid         96.11 Mb     ( 6298560)
        Each G-vector array            23.77 Mb     ( 3116105)
        G-vector shells                 5.98 Mb     (  784210)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions     11639.99 Mb     (  275592, 2768)
        Each subspace H/S matrix      116.91 Mb     (    2768, 2768)
        Each <psi_i|beta_j> matrix     14.53 Mb     (     688,   2,
692)
        Arrays for rho mixing         768.87 Mb     ( 6298560,    8)

Consider that by default the code now stores wavefunctions for all 
k-points in memory and not to disk, so add 64*2910 Mb.

P.

On Sat, 2014-06-21 at 13:32 +0530, Ankita Indra wrote:
> Dear Sir/Madam,
>     
>  I am doing SCF calculation for system (576 electrons) using the pw.x.
> 
> My system is Fe3O4(space group cc).
> Input file is
> &control
>     calculation='scf'
>     pseudo_dir = '/home/koushik/espresso-5.1/espresso-5.0.99/pseudo',
>     prefix='fe3o4',
>  /
>  &system
>     ibrav=12,celldm(1)=22.4571, celldm(2)=0.9986, celldm(3)=1.4083, celldm(4)=-0.00305,
>     nat=56, ntyp=3,
>     ecutwfc = 64.0, ecutrho = 512.0,
>     occupations='smearing', smearing='mp', degauss=0.02,
>     noncolin=.true.
>     lspinorb=.true.
>     starting_magnetization(1)= 0.5, starting_magnetization(2)=-0.5,
>  /
>  &electrons
>     mixing_beta = 0.1
>  /
> ATOMIC_SPECIES
>  Fe1  1.  Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
>  Fe2  1.  Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
>  O    1.  O.pbe-n-kjpaw_psl.0.1.UPF
> ATOMIC_POSITIONS crystal
> Fe1 .2499 .0055 .0637
> Fe1 .2508 .5052 .0633
> Fe1 .2492 .2503 .1898
> Fe1 .2495 .7543 .1900
> Fe1 .0026 .2542 .3103
> Fe1 .9987 .7521 .3104
> Fe1 .9980 .0033 .4366
> Fe1 .0015 .5034 .4365
> Fe2 .1252 .2506 .0002
> Fe2 .3750 .2507 .0003
> Fe2 .6245 .2512 .0007
> Fe2 .8755 .2510 .0008
> Fe2 .9994 .1326 .1211
> Fe2 .0004 .3768 .1245
> Fe2 .0001 .6329 .1207
> Fe2 .9996 .8765 .1248
> Fe2 .1210 .0043 .2496
> Fe2 .3755 .0043 .2494
> Fe2 .6293 .0058 .2486
> Fe2 .8741 .0051 .2489
> Fe2 .2497 .1269 .3795
> Fe2 .2503 .3774 .3747
> Fe2 .2504 .6356 .3794
> Fe2 .2498 .8762 .3755
> O   .0003 .1233 .0028
> O   .0000 .6230 .0028
> O   .9999 .3686 .0029
> O   .9997 .8681 .0026
> O   .1214 .2480 .1257
> O   .3785 .2479 .1269
> O   .1213 .7482 .1260
> O   .3785 .7484 .1268
> O   .1214 .0078 .1301
> O   .1221 .5082 .1300
> O   .3788 .0081 .1301
> O   .3797 .5082 .1287
> O   .0052 .1251 .2453
> O   .9997 .6199 .2461
> O   .9995 .3881 .2480
> O   .0054 .8828 .2476
> O   .2443 .3819 .2540
> O   .2508 .8884 .2532
> O   .2506 .1190 .2553
> O   .2446 .6260 .2566
> O   .1272 .0087 .3703
> O   .3726 .0087 .3702
> O   .1329 .5016 .3708
> O   .3660 .5015 .3715
> O   .1340 .2533 .3739
> O   .3659 .2536 .3730
> O   .1264 .7473 .3748
> O   .3736 .7475 .3737
> O   .2499 .3672 .4946
> O   .2504 .8672 .4959
> O   .2501 .1217 .4970
> O   .2498 .6222 .4973
> K_POINTS automatic
> 4 4 4 0 0 0
>  After some time, the error message below was written in
> 
> my output error file.
> 
> Image              PC                            Routine
>  Line           Source
> 
> pw.x               00000000006F0B1F  rotate_wfc_k_        54
>   rotate_wfc_k.f90
> 
> pw.x               00000000006F0819  rotate_wfc_           71
>   rotate_wfc.f90
> 
> pw.x               000000000060388B  wfcinit_                295
>    wfcinit.f90
> 
> pw.x               00000000004CD8A0  init_run_              111
>    init_run.f90
> 
> pw.x               0000000000405797  run_pwscf_            72
>  run_pwscf.f90
> 
> pw.x               0000000000405643  MAIN__                 30
>  pwscf.f90
> 
> pw.x               00000000004055A6  Unknown          Unknown
>   Unknown
> 
> libc.so.6          00002BA7EC9B6EAD  Unknown         Unknown
>  Unknown
> 
> pw.x               0000000000405479  Unknown          Unknown
>  Unknown
> 
>  
> 
> Apart from that, whenever I run a job (with high electron number) it
> takes a very long time to converge and consumes a very high memory
> space.
> 
> For compilation I used the following
> 
> 1. QE ver.5.1
> 
> 2. Intel(R) Core(TM) i7-3770 CPU @ 3.40GHz processor
> 
> 3. Linux version 3.2.0-4-amd64 (debian-kernel at lists.debian.org) (gcc
> version 4.6.3 (Debian 4.6.3-14) #1 SMP Debian 3.2.54-2
> 
> 4. x86_64-Linux Kernel architecture
> 
> 5. 24GB RAM
> 
> I have installed QE through quick installation method. And I have done
> DOS calculations of Fe, Cr, Si successfully using the above
> configurations.
> 
> Is there any problem with my installation? My computer has more than
> 1core, is it possible to rub a job without parallel connection?
> 
> 
> Thanking you, 
> 
> 
> Yours Faithfully,
> 
> 
> Ankita Indra
> 
> 
>                                                    Junior Research
> Fellow
> 
> 
> Indian Association for the Cultivation of Science
> 
> 
>                                                    Kolkata, India. 
> 
> 
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