[Pw_forum] Parallel version and NFS

Huiqun Zhou hqzhou at nju.edu.cn
Thu Apr 6 08:12:37 CEST 2006


For convergency problem, you can try to set mixing_beta to a smaller value, 
say 0.2.
Then you need check if your ecutwfc and ecutrho need to be set to higher 
values.

Huiqun Zhou

----- Original Message ----- 
From: <sir_puding at tut.by>
To: "Paolo Giannozzi" <pw_forum at pwscf.org>
Sent: Wednesday, April 05, 2006 7:54 PM
Subject: Re[2]: [Pw_forum] Parallel version and NFS


>> I cannot believe that your system has no local scratch filesystem!
> It has, But there is no guarantee that local /tmp has enough  space on
> every node. So, i need to use my /home/lds HDD. (Now I'm using simple
> test-cluster which is used by many people before extensive calculations
> on serious machine)
>
>> please provide the input that produces this problem
> I thought that there is no any difference between 'from scratch' and
> 'restart' modes when there is no any files from previous calculation.
> In output program writes 'save not found, using input configuration',
> same for potential and wavefunctions.
> For me it  means that calculation goes 'from_scratch'.
>
> Anyway, I've started calculations right, 'from_scratch', with
> potential from atoms superposition and the same for wfc, and using
> local temp dir,  but problem with convergence in first iteration still 
> exists.
>
> Sergey
>
> my old input
> --------
> &CONTROL
>                 calculation = 'vc-relax' ,
>                restart_mode = 'restart' ,
>                  wf_collect = .true. ,
>                      outdir = '/home/lds/tmp/' ,
>                  pseudo_dir = '/home/lds/espresso/pseudo/' ,
>                      prefix = 'silicon' ,
>                     disk_io = 'default' ,
>                   verbosity = 'default' ,
>               etot_conv_thr = 1.D-6 ,
>               forc_conv_thr = 1.D-6 ,
>                       nstep = 30 ,
>                     tstress = .true. ,
>                     tprnfor = .true. ,
>                          dt = 50 ,
> /
> &SYSTEM
>                       ibrav = 0,
>                   celldm(1) = 13.4834,
>                         nat = 64,
>                        ntyp = 2,
>                     ecutwfc = 30 ,
>                       nosym = .true. ,
>                        nbnd = 300,
>                       nelec = 257,
>                 occupations = 'tetrahedra' ,
>                       nspin = 1 ,
> /
> &ELECTRONS
>                    conv_thr = 1.0d-8 ,
>                 startingpot = 'file' ,
>                 startingwfc = 'file' ,
>                 mixing_mode = 'plain' ,
>                 mixing_beta = 0.7 ,
>             diagonalization = 'david' ,
> /
> &IONS
>                ion_dynamics = 'damp' ,
> /
> &CELL
>               cell_dynamics = 'damp-pr' ,
> /
> CELL_PARAMETERS alat
>     1.001284827    0.002853981    0.002846682
>     0.002853985    1.001308791    0.002853985
>     0.002846682    0.002853981    1.001284827
> ATOMIC_SPECIES
>    C   12.01078  C.pbe-rrkjus.UPF
>    N   14.00675  N.pbe-rrkjus.UPF
> ATOMIC_POSITIONS alat
>    C     -0.000411174   -0.000204767   -0.000411174
>    C      0.002098331    0.002221908    0.500932170
>    C     -0.000045859    0.250580894    0.250457544
>    C      0.002219314    0.252923640    0.750880737
>    C      0.002109330    0.501077678    0.002109331
>    C      0.001767192    0.501795146    0.501650854
>    C      0.002186471    0.751016286    0.252798804
>    C      0.005447910    0.753580185    0.753419772
>    C      0.125108721    0.125251176    0.125108721
>    C      0.126543635    0.126666058    0.625869486
>    C      0.125324871    0.375989285    0.375861475
>    C      0.128972956    0.378221350    0.876231944
>    C      0.126537116    0.626028922    0.126537116
>    C      0.128722812    0.627568057    0.627379082
>    C      0.128970236    0.876359204    0.378078334
>    C      0.130887959    0.878902709    0.878695675
>    C      0.250439611    0.000061706    0.250439611
>    C      0.252807018    0.002343198    0.750849658
>    C      0.250457543    0.250580894   -0.000045859
>    C      0.249832391    0.249950783    0.500836235
>    C      0.249831988    0.500975286    0.249831988
>    C      0.255023896    0.504124094    0.750606158
>    C      0.252798803    0.751016286    0.002186471
>    C      0.255037561    0.750757592    0.503984572
>    C      0.375856435    0.125431490    0.375856435
>    C      0.378088203    0.129097780    0.876235649
>    C      0.375861474    0.375989285    0.125324871
>    C      0.375437799    0.375557771    0.622013549
>    C      0.375445558    0.622149847    0.375445558
>    C      0.380886166    0.629192100    0.877632827
>    C      0.378078334    0.876359204    0.128970236
>    C      0.380897096    0.877778485    0.629053129
>    C      0.500932169    0.002221908    0.002098332
>    C      0.501653977    0.001878686    0.501653977
>    C      0.500836235    0.249950783    0.249832392
>    C      0.503997539    0.255156665    0.750631256
>    C      0.501650854    0.501795146    0.001767192
>    N      0.486107094    0.486200194    0.486107094
>    C      0.503984572    0.750757592    0.255037561
>    C      0.508233521    0.756508940    0.756374101
>    C      0.625869485    0.126666058    0.126543636
>    C      0.627425583    0.128878572    0.627425584
>    C      0.622013549    0.375557771    0.375437800
>    C      0.629059253    0.381018969    0.877650922
>    C      0.627379082    0.627568058    0.128722812
>    C      0.648656738    0.648807613    0.648656738
>    C      0.629053128    0.877778485    0.380897097
>    C      0.630868728    0.882939575    0.882796189
>    C      0.750849657    0.002343198    0.252807018
>    C      0.753422309    0.005560609    0.753422310
>    C      0.750880737    0.252923640    0.002219315
>    C      0.750631256    0.255156665    0.503997539
>    C      0.750606157    0.504124094    0.255023897
>    C      0.756381813    0.508368160    0.756381814
>    C      0.753419771    0.753580185    0.005447910
>    C      0.756374101    0.756508940    0.508233522
>    C      0.876235649    0.129097780    0.378088203
>    C      0.878717335    0.130994359    0.878717336
>    C      0.876231943    0.378221351    0.128972956
>    C      0.877650922    0.381018969    0.629059253
>    C      0.877632827    0.629192100    0.380886166
>    C      0.882799518    0.631017191    0.882799519
>    C      0.878695675    0.878902709    0.130887959
>    C      0.882796188    0.882939575    0.630868729
> K_POINTS automatic
>  4 4 4   1 1 1
> ---------------
> --
> Please avoid sending me Word or PowerPoint attachments.
> See http://www.gnu.org/philosophy/no-word-attachments.html
>
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