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) - 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