[QE-users] Strange total force with ESM on gpu-QE 6.5
Michele Re Fiorentin
michele.refiorentin at iit.it
Wed May 13 12:41:34 CEST 2020
Dear Paolo,
Thank you for your quick reply.
I've just checked and with the usual CPU version this does not occur. The
forces are correctly computed.
Michele
--
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
Il giorno mer 13 mag 2020 alle ore 12:32 Paolo Giannozzi <
p.giannozzi at gmail.com> ha scritto:
> 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
>> _______________________________________________
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>
>
>
> --
> 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
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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