[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27日周三 上午12:13写道：
>
> On Tue, May 26, 2020 at 2:34 PM Hongyi Zhao <hongyi.zhao at gmail.com> wrote:
>
>> Do you mean this is achievable by applying the patch given below?
>
>
> not sure, it depends upon your hardware and many other factors. I am just suggesting a few things you may try (in addition to the main one: reducing the cutoff and/or the k-point grid)

I tried all your suggestions but it seems the results are completely
same as the ones obtained from my previously running. See here for
more information:
https://github.com/hongyi-zhao/test/blob/master/PWscf/pwscf.out

HY


>
> Paolo
>
>>
>> > - 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>
>> >> _______________________________________________
>> >> 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
>> >
>> > _______________________________________________
>> > 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>
>> _______________________________________________
>> 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
>
> _______________________________________________
> 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>