[Pw_forum] Parallel version and NFS

sir_puding at tut.by sir_puding at tut.by
Wed Apr 5 13:54:41 CEST 2006


> 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
---------------
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