[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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