[QE-users] Huge memory requirements for a scf calculation of a system consisting with 300+ atoms.

[Hongyi Zhao]

Paolo Giannozzi <p.giannozzi at gmail.com> 于2020年5月26日周二 下午3:24写道：
>
> With 300+ atoms, relatively large cutoffs (60/480), several k-points, yes, the amount of needed RAM memory is large. If you want to stick to your parameters (cutoffs and k-points) you may reduce the amount of needed memory by
> - parallelizing over as many pools as k-points (avoids "w. buffer" below)

Do you mean this is achievable by applying the patch given below?

> - setting "diago_david_ndim" to 2
> - patch "addusforce" as follows:
>
> diff --git a/PW/src/addusforce.f90 b/PW/src/addusforce.f90
> index 3c353493d..d79dd8baa 100644
> --- a/PW/src/addusforce.f90
> +++ b/PW/src/addusforce.f90
> @@ -137,7 +137,7 @@ SUBROUTINE addusforce_g( forcenl )
>          DO na = 1, nat
>             IF ( ityp(na) == nt ) nab = nab + 1
>          ENDDO
> -        ALLOCATE ( aux1( ngm_l, na, 3) )
> +        ALLOCATE ( aux1( ngm_l, nab, 3) )
>          ALLOCATE ( ddeeq(nij, nab, 3, nspin_mag) )
>          !
>          DO is = 1, nspin_mag
>
> Paolo
>
> On Tue, May 26, 2020 at 5:44 AM Hongyi Zhao <hongyi.zhao at gmail.com> wrote:
>>
>> Hi,
>>
>> I try to run a scf calculation of my system consisting with 300+
>> atoms, but the pw.x gives the following estimated resource
>> requirements:
>>
>>      Dynamical RAM for                 wfc:     204.96 MB
>>
>>      Dynamical RAM for     wfc (w. buffer):    1844.62 MB
>>
>>      Dynamical RAM for           str. fact:      25.69 MB
>>
>>      Dynamical RAM for           local pot:       0.00 MB
>>
>>      Dynamical RAM for          nlocal pot:    1258.70 MB
>>
>>      Dynamical RAM for                qrad:       7.03 MB
>>
>>      Dynamical RAM for          rho,v,vnew:      45.97 MB
>>
>>      Dynamical RAM for               rhoin:      15.32 MB
>>
>>      Dynamical RAM for            rho*nmix:     102.78 MB
>>
>>      Dynamical RAM for           G-vectors:      25.22 MB
>>
>>      Dynamical RAM for          h,s,v(r/c):      10.59 MB
>>
>>      Dynamical RAM for          <psi|beta>:      48.85 MB
>>
>>      Dynamical RAM for                 psi:     819.83 MB
>>
>>      Dynamical RAM for                hpsi:     819.83 MB
>>
>>      Dynamical RAM for                spsi:     819.83 MB
>>
>>      Dynamical RAM for      wfcinit/wfcrot:     703.07 MB
>>
>>      Dynamical RAM for           addusdens:    2479.53 MB
>>
>>      Dynamical RAM for          addusforce:    7372.39 MB
>>
>>      Dynamical RAM for         addusstress:    1291.15 MB
>>
>>      Estimated static dynamical RAM per process >       3.32 GB
>>
>>      Estimated max dynamical RAM per process >      10.52 GB
>>
>>      Estimated total dynamical RAM >     462.96 GB
>>
>>
>> And finally the job was killed by the system with the following message:
>>
>> ===================================================================================
>> =   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
>> =   RANK 0 PID 404746 RUNNING AT X10DAi-01
>> =   KILLED BY SIGNAL: 9 (Killed)
>> ===================================================================================
>>
>> The input file and pseudos used by the above example is located here:
>> https://github.com/hongyi-zhao/test/raw/master/PWscf.zip
>>
>> Could someone please try it and confirm whether it's really a so
>> resource demanding job?
>>
>> Regards
>> --
>> Hongyi Zhao <hongyi.zhao at gmail.com>
>> _______________________________________________
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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)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
Hongyi Zhao <hongyi.zhao at gmail.com>