[Pw_forum] Why the same input file resulted in differnt output results on different computers?

liyincumt at gmail.com liyincumt at gmail.com
Sat May 30 22:47:59 CEST 2015


Dear QE developers,

I found a strange behavior of my installed QE 5.1.1. 
I compiled Quantum Espresso 5.1.1 using the same compiler with the same library on the same OS (Ubuntu 14.04).  I just run the same input file on different computers. However, I got different output files. One could achieve convergence, another could not.  Which result is more reliable?
Here is my input file.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
 &CONTROL
                       title = 'data_7107445-arginine' ,
                 calculation = 'relax' ,
                      outdir = '/home/calc/pwscf_calc' ,
                      wfcdir = '/home/calc/pwscf_calc' ,
                  pseudo_dir = '/home/calc/espresso-5.1.1/pseudo/' ,
                      prefix = 'data_7107445-arginine' ,
               etot_conv_thr = 5.0d-7 ,
               forc_conv_thr = 5.0d-4 ,
 /
 &SYSTEM
                       ibrav = -12,
                   celldm(1) = 18.437112,
                   celldm(2) = 1.64229,
                   celldm(3) = 0.571978,
                   celldm(5) = -0.1391731,
                         nat = 52,
                        ntyp = 4,
                     ecutwfc = 60 ,
                     ecutrho = 600 ,
 /
 &ELECTRONS
                    conv_thr = 1.0d-8 ,
                 mixing_beta = 0.7 ,
             diagonalization = 'david' ,
 /
 &IONS
                ion_dynamics = 'bfgs' ,
 /
ATOMIC_SPECIES
    H    1.00794  H.pbe-rrkjus.UPF 
    C   12.01070  C.pbe-rrkjus.UPF 
    N   14.00670  N.pbe-rrkjus.UPF 
    O   15.99940  O.pbe-rrkjus.UPF 
ATOMIC_POSITIONS alat 
    O      0.006300000    0.868200000   -0.013020000    
    O      0.227050000    0.848140000    0.009000000    
    C      0.113660000    0.830180000    0.075430000    
    N     -0.033250000    0.760590000    0.333950000    
    H     -0.054180000    0.815120000    0.399610000    
    H     -0.037610000    0.717490000    0.457260000    
    H      0.174350000    0.773830000    0.406070000    
    C      0.106340000    0.762260000    0.263410000    
    H      0.213720000    0.684400000    0.060870000    
    H      0.164840000    0.638380000    0.288880000    
    C      0.137820000    0.678170000    0.157380000    
    H     -0.057580000    0.626040000    0.098650000    
    H     -0.031440000    0.691400000   -0.106990000    
    C      0.009770000    0.646120000   -0.002820000    
    C      0.050230000    0.574960000   -0.158890000    
    H      0.112570000    0.595930000   -0.268380000    
    H      0.097240000    0.531350000   -0.055010000    
    N     -0.075080000    0.540090000   -0.301670000    
    H     -0.166460000    0.552870000   -0.257220000    
    C     -0.064600000    0.493230000   -0.493500000    
    N      0.058320000    0.475550000   -0.553220000    
    H      0.142080000    0.497130000   -0.455420000    
    H      0.065820000    0.440830000   -0.695370000    
    N     -0.177240000    0.464120000   -0.625370000    
    H     -0.268580000    0.477200000   -0.581240000    
    H     -0.169570000    0.429410000   -0.767470000    
    O      0.463600000   -0.043890000    0.555130000    
    O      0.676180000   -0.009900000    0.529510000    
    C      0.549490000   -0.001970000    0.458450000    
    N      0.351640000    0.045210000    0.173950000    
    H      0.337800000   -0.009980000    0.098730000    
    H      0.317190000    0.088270000    0.055990000    
    H      0.551850000    0.048920000    0.119150000    
    C      0.499980000    0.058530000    0.254810000    
    H      0.616920000    0.152610000    0.434850000    
    H      0.513740000    0.185840000    0.206620000    
    C      0.523500000    0.147600000    0.345010000    
    H      0.326790000    0.177670000    0.413310000    
    H      0.412360000    0.124580000    0.626920000    
    C      0.417650000    0.169790000    0.510300000    
    C      0.461390000    0.250030000    0.645100000    
    H      0.550340000    0.241340000    0.747570000    
    H      0.470870000    0.294590000    0.528260000    
    N      0.356090000    0.273940000    0.797270000    
    H      0.266500000    0.245270000    0.778340000    
    C      0.384690000    0.331760000    0.966840000    
    N      0.285130000    0.362190000    1.078710000    
    H      0.189970000    0.342050000    1.036490000    
    H      0.306350000    0.404930000    1.204040000    
    N      0.512780000    0.359050000    1.024210000    
    H      0.586910000    0.336560000    0.941400000    
    H      0.533710000    0.401790000    1.149600000    
K_POINTS automatic 
  1 1 2   0 0 0 

Thanks a lot for your kind help!
Best Regards,


Dr. Yin Li 
Department of Biophysics,Medical School, University of Pecs,
No.12 Szigeti Street, Pecs, H-7624, HUNGARY
Phone: +36-72-535271/36271
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