[Pw_forum] Problem with parallel running by mpich2
loc duong ding
mambom1902 at yahoo.com
Thu Jun 4 10:38:11 CEST 2009
Dear developers and all users,
I use MPICH2 to run PWSCF. I get a problem. When I run PWSCF by command:
mpiexec -machinefile /home/loc/machinefile -n 8 pw.x -npool 2 <C8OOH_11.txt >test
there is nothing: No error, no announcement.
When I test the input file ( C8OOH_11.txt) by command:
pw.x <C8OOH_11.txt >test
it runs well even though very slow.
To test MPICH2, I use that to run another small structure and no problem.
Have any one met this problem? What is the possible reason of this problem?
This is my input file:
&CONTROL
calculation = 'relax',
prefix='C8OOH_1H2',
restart_mode = 'restart',
pseudo_dir ='/home/loc/espresso-4.0/pseudo',
outdir='./'
tstress = .true. ,
tprnfor = .true. ,
nstep = 200 ,
etot_conv_thr = 1.0E-4 ,
forc_conv_thr = 1.0D-3 ,
dt = 20 ,
/
&SYSTEM
ibrav= 14, celldm(1) = 18.89399, celldm(2)= 0.99629,celldm(3)= 1.05229, celldm(4)= 0.109, celldm(5)= -0.1598,celldm(6)= -0.504, nat = 88, ntyp = 3, nspin=2,
ecutwfc =35, ecutrho = 210, occupations='smearing', degauss=0.0001,
starting_magnetization(1) = 0.0,
starting_magnetization(2) = 0.3,
starting_magnetization(3) = 0.5
/
&ELECTRONS
startingwfc = 'atomic'
mixing_mode = 'plain'
mixing_beta = 0.6
conv_thr = 1.0e-6
electron_maxstep= 250
/
&IONS
upscale = 15
/
&CELL
cell_dynamics = 'bfgs' ,
press = 0.00 ,
wmass = 0.00150000 ,
press_conv_thr = 0.5,
/
ATOMIC_SPECIES
C 12.011 C.pbe-rrkjus.UPF
O 15.9994 O.pbe-rrkjus.UPF
H 1.008 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
C 2.97500 1.96900 7.98400
C 0.44200 1.99500 8.00700
C 1.74300 -0.16900 7.98800
C 1.70600 2.71300 7.63300
C 2.93300 0.57400 8.01100
C 0.48500 0.56000 8.20500
O 1.62100 2.83300 6.18300
C -0.80500 -0.17900 8.19100
O -0.18900 0.06300 9.47200
C -0.15900 1.96900 13.18800
C 1.14200 -0.19400 13.16500
C 2.33300 0.54800 13.18600
C -1.40500 -0.20600 13.36700
C -0.11700 0.53400 13.38400
O -0.79200 0.02000 14.65100
C 1.10500 2.68600 12.80800
O 1.01600 2.79700 11.35900
C 4.22300 2.69000 8.01100
C 2.37500 1.94400 13.15900
C 3.62200 2.66500 13.18700
H 2.43200 3.27000 5.83300
H 1.77600 3.31500 11.00400
C 7.97200 1.96900 7.98400
C 5.43900 1.99500 8.00700
C 6.74100 -0.16900 7.98800
C 6.70300 2.71300 7.63300
C 7.93100 0.57400 8.01100
C 5.48200 0.56000 8.20500
O 6.61800 2.83300 6.18300
C 4.19300 -0.17900 8.19100
O 4.80800 0.06300 9.47200
C 4.83800 1.96900 13.18800
C 6.14000 -0.19400 13.16500
C 7.33100 0.54800 13.18600
C 3.59300 -0.20600 13.36700
C 4.88000 0.53400 13.38400
O 4.20600 0.02000 14.65100
C 6.10200 2.68600 12.80800
O 6.01300 2.79700 11.35900
C 9.22000 2.69000 8.01100
C 7.37200 1.94400 13.15900
C 8.62000 2.66500 13.18700
H 7.43000 3.27000 5.83300
H 6.77400 3.31500 11.00400
C 5.46300 6.27000 7.98400
C 2.93000 6.29500 8.00700
C 4.23100 4.13100 7.98800
C 4.19400 7.01300 7.63300
C 5.42100 4.87400 8.01100
C 2.97300 4.86000 8.20500
O 4.10900 7.13300 6.18300
C 1.68300 4.12100 8.19100
O 2.29900 4.36300 9.47200
C 2.32900 6.26900 13.18800
C 3.63000 4.10600 13.16500
C 4.82100 4.84800 13.18600
C 1.08300 4.09400 13.36700
C 2.37100 4.83400 13.38400
O 1.69600 4.32000 14.65100
C 3.59300 6.98600 12.80800
O 3.50400 7.09700 11.35900
C 6.71100 6.99100 8.01100
C 4.86300 6.24400 13.15900
C 6.11000 6.96600 13.18700
H 4.92000 7.57000 5.83300
H 4.26400 7.61500 11.00400
C 0.46500 6.27000 7.98400
C -2.06800 6.29500 8.00700
C -0.76600 4.13100 7.98800
C -0.80400 7.01300 7.63300
C 0.42400 4.87400 8.01100
C -2.02500 4.86000 8.20500
O -0.88900 7.13300 6.18300
C -3.31400 4.12100 8.19100
O -2.69900 4.36300 9.47200
C -2.66900 6.26900 13.18800
C -1.36700 4.10600 13.16500
C -0.17600 4.84800 13.18600
C -3.91400 4.09400 13.36700
C -2.62600 4.83400 13.38400
O -3.30100 4.32000 14.65100
C -1.40500 6.98600 12.80800
O -1.49300 7.09700 11.35900
C 1.71300 6.99100 8.01100
C -0.13400 6.24400 13.15900
C 1.11300 6.96600 13.18700
H -0.07700 7.57000 5.83300
H -0.73300 7.61500 11.00400
K_POINTS {automatic}
4 4 1 0 0 0
I appreciate your help!
-----------------------------------------------
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea
Email: mambom1902 at yahoo.com
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