[Pw_forum] Error Message: Insufficient Virtual Memory
Ankita Indra
ankitaindra at gmail.com
Wed Jun 25 09:53:47 CEST 2014
Thank you for your kind suggestion.
I have taken this structure from ‘
*http://journals.aps.org/prb/pdf/10.1103/PhysRevB.74.195115
<http://journals.aps.org/prb/pdf/10.1103/PhysRevB.74.195115> *’ paper.
I am just a beginner. I could not follow your suggestion.
Could you kindly elaborate it in a more pedagogical way.
Is it possible to parallelize the code in my PC, which
has eight cores.
A kind response from you will be of great help.
On Mon, Jun 23, 2014 at 2:54 AM, Paolo Giannozzi <paolo.giannozzi at uniud.it>
wrote:
> 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.
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
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