[Pw_forum] computation time of addusdens subroutine
qiao0junfeng at gmail.com
Tue Jul 11 16:04:50 CEST 2017
Dear QE users,
I am currently trying to extract wavefunction |psi|^2 of some bands and
kpoints, which can be achieved with plot_num = 7 of pp.x.
However, if I extract large amount of wavefunctions, for example, assigning
kpoint(1) = 1, kpoint(2) = 20*20, kband(1) = 1, kband(2) = 300,
the pp.x will run for an unbearable long time.
On my cluster (10 intel cpus, total 60 cores), each wavefunction will take
about 8 seconds, and do a simple prediction, in total 8 * (20*20) * 300 / 3600
/ 24 = 11 days ! It is much more longer than the scf calculations.
After playing with the code(QE v6.1), I found in local_dos.f90 line 392, the
call to addusdens() takes up almost all the computation time, other parts are
While, in this situation, I totally have no ideas how to get out of this
trouble, so I am seeking for help in this community: is it possible to speed
up this addusdens() part?
Thanks for your time of reading this email, any suggestions will be truly
Beihang University (BUAA)
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