[Pw_forum] Error Message: Insufficient Virtual Memory

[Ankita Indra]

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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