[QE-users] Strange total force with ESM on gpu-QE 6.5

[Paolo Giannozzi]

On Wed, May 13, 2020 at 12:28 PM Michele Re Fiorentin <
michele.refiorentin at iit.it> wrote:


> I'm currently trying to run the gpu-accelerated version of QE 6.5 (on the
> brand new CINECA Marconi100 cluster). I have tried to simulate a slab with
> assume_isolated='esm', esm=bc='bc3' and zero total charge.
>

and do you get the same results with the usual CPU version?

Paolo



> I'll attach the input file below.
> Though starting with a previously relaxed geometry, when computing the
> forces on atoms, I get very strange results
>
>
>      Forces acting on atoms (cartesian axes, Ry/au):
>>      atom    1 type  1   force =   -79.36264506   58.50564927
>>  193.21862563
>>      atom    2 type  1   force =   151.48848433  -95.71164712
>>  156.42915271
>>      atom    3 type  1   force =  -157.75453419   75.13372814
>>  255.59098655
>>      atom    4 type  1   force =    57.72287892  -37.54582029
>> 50.45982033
>>      atom    5 type  2   force =   -36.81532728   18.06988603
>> 22.16454482
>>      atom    6 type  2   force =    46.90240002  -28.89575882
>> 59.34996427
>>      atom    7 type  1   force =    92.73157800  -66.52542242
>>  226.46207068
>>      atom    8 type  1   force =  -143.89224269   92.18337180
>>  266.85779603
>>      atom    9 type  1   force =   112.08721764  -53.83773401
>>  359.49265886
>>      atom   10 type  1   force =   -83.72081022   59.21267373
>>  281.55587127
>>      atom   11 type  2   force =    57.99370828  -32.75316399
>> 86.22952848
>>      atom   12 type  2   force =   -17.38070774   12.16423769
>>  174.19405690
>
>
>
>      Total force =   664.738235     Total SCF correction =     0.000155
>
>
> This does not happen if I use esm_bc= 'pbc'.
> Could you please help me by pointing out what I am missing?
> Thank you very much!
> All the best,
>
>
> Michele
>
>
> INPUT FILE:
>
> &CONTROL
>    calculation      = 'scf'
>    wf_collect       = .true.
>    nstep            = 1000
>    outdir           = './Cu2Sb_esm3/'
>    prefix           = 'Cu2Sb_esm3'
>    etot_conv_thr    = 0.0001
>    forc_conv_thr    = 0.001
>    pseudo_dir       = '/m100/home/userexternal/mrefiore/espresso/pseudo'
>    tprnfor   = .true.
> /
> &SYSTEM
>    ibrav            = 6
>    celldm(3)        = 7.43772
>    celldm(1)        = 7.6222
>    ntyp             = 2
>    nat              = 12
>    ecutwfc          = 34
>    ecutrho          = 340
>    occupations      = 'smearing'
>    degauss          = 0.002
>    smearing         = 'gaussian'
>    nosym = .true.
>    assume_isolated  = 'esm'
>    esm_bc           = 'bc3'
>    esm_w            = 0.
>    tot_charge       = 0.
> /
> &ELECTRONS
>    electron_maxstep = 200
>    conv_thr         = 1e-08
>    mixing_mode      = 'local-TF'
>    mixing_beta      = 0.3
> /
>
>
> ATOMIC_SPECIES
> Cu 63.546 Cu.pbe-dn-rrkjus_psl.1.0.0.UPF
> Sb 121.76 Sb.pbe-n-rrkjus_psl.1.0.0.UPF
>
> ATOMIC_POSITIONS angstrom
> Cu 0.0000000000 0.0000000000 -3.1585705000 0 0 0
> Cu 2.0172032430 2.0172032300 -3.1585704420 0 0 0
> Cu 2.0164553070 0.0007474290 -1.5374613730 0 0 0
> Cu 0.0007492090 2.0164535650 -4.7798157180 0 0 0
> Sb 2.0170967170 0.0001063070 -5.0090138370 0 0 0
> Sb 0.0000000000 2.0171039870 -1.3080844460 0 0 0
> Cu 0.0002346720 0.0002478990 3.0428563360
> Cu 2.0169301130 2.0169338950 3.0428562230
> Cu 2.0170039260 0.0001702910 4.5612774790
> Cu 0.0001708180 2.0169938130 1.4073471570
> Sb 2.0169996630 0.0001688030 1.1709124870
> Sb 0.0002762610 2.0169228960 5.0110138370
>
> K_POINTS automatic
> 8 8 1  1 1 0
>
>
>
>
> --
> Michele Re Fiorentin, PhD
>
> Istituto Italiano di Tecnologia (IIT)
> Center for Sustainable Future Technologies @ PoliTO
> via Livorno 60
> 10144 Torino (Italy)
> tel: +39 0110904333
> email:    michele.refiorentin at iit.it
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200513/6010bb25/attachment.html>