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
