[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~
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