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

[Hongyi Zhao]

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>