Paolo Giannozzi <p.gianno...@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.z...@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.z...@gmail.com> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list users@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@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Hongyi Zhao <hongyi.z...@gmail.com> _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
