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

[Lorenzo Paulatto]

Dear Yin Li,
we do not have your computers so we cannnto reproduce your problem. What 
we could do is that you pay to us all a trip to Budapest, to have a 
look. Or you could just provide the output files.

kind regards


On 30/05/15 22:47, liyincumt at gmail.com wrote:
> 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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-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www-int.impmc.upmc.fr/~paulatto/
23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05

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