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

[Paolo Giannozzi]

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)

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
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