[Pw_forum] QE pw-gpu help

薛诗川 nudt.xueshichuan at gmail.com
Thu Mar 20 10:22:15 CET 2014


This is my input file:

&control
   calculation = 'vc-relax'
   prefix='Na2Fe2As2O',
   pseudo_dir
='/home/jin/projects/asc14/suanli/test2/workload1/workload2-upf'
   outdir='./tmp'
        etot_conv_thr = 1.0E-5 ,
        forc_conv_thr = 1.0D-4
   tprnfor=.TRUE.
   disk_io='none'
/
&system
   ibrav=7,
   celldm(1) =7.691188393, celldm(3)=3.756265356,
   nat=7, ntyp=5,
   ecutwfc=40, ecutrho=480,
   occupations='smearing',smearing='gaussian',degauss=0.002,
   nspin=2
   starting_magnetization(2)=0.125
   starting_magnetization(3)=-0.125
!  nbnd=35
!  lda_plus_u=.TRUE.
!  Hubbard_U(2)=6.0
/
&electrons
   electron_maxstep=300
   mixing_beta = 0.3
   conv_thr =  1.0d-10
/
&ions
  bfgs_ndim= 3,
  ion_dynamics='bfgs'
  pot_extrapolation = 'second_order' ,
  wfc_extrapolation = 'second_order'
/
&CELL
  cell_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Na   22.99  Na.pw91-sp-van_ak.UPF
Fe1  55.845 Fe.pw91-sp-van_ak.UPF
Fe2  55.845 Fe.pw91-sp-van_ak.UPF
As   74.92  As.pw91-n-van.UPF
O     16.00  O.pw91-van_ak.UPF
ATOMIC_POSITIONS {angstrom}
Na      0.0000000000     0.0000000000     4.7989032000
Na      0.0000000000     0.0000000000    10.4890968000
Fe1     0.0000000000    -2.0350000000     7.6440000000
Fe2     2.0350000000     0.0000000000     7.6440000000
As      0.0000000000     0.0000000000     1.8529056000
As      0.0000000000     0.0000000000    13.4350944000
O       0.0000000000     0.0000000000     7.6440000000
K_POINTS {automatic}
4 4 4 1 1 1
npool=2


i ran it on my node which has 4 GPU.
however it has been running over 12 hours.
i don't know when could it be finished and i don't know what is its
criterion for finishing.
it seems that the parameter
etot_conv_thr = 1.0E-5 ,
forc_conv_thr = 1.0D-4
take charge of its ending?right? help~
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140320/a7f749a6/attachment.html>


More information about the users mailing list