[Pw_forum] How to speed up gipaw?

Ren PJ renpj at dicp.ac.cn
Wed Sep 7 02:58:15 CEST 2011


Dear all,
I'm using gipaw to calculate NMR of a system contain more than 100
atoms, but the first k point haven't been done after more than 40
hours. It's so slow for me. 
Here is my input:
&inputgipaw
        job = 'nmr'
        prefix = 'pw'
        tmp_dir = './tmp/'
        isolve = 0
        conv_threshold=1e-10
        iverbosity = 1
        q_gipaw = 0.01
        spline_ps = .true.
        use_nmr_macroscopic_shape = .true.
       nmr_macroscopic_shape = 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.6667
/
Can anyone figure me out how to improve this?
PS. My computer is 8 core cpu, and gipaw and QE is compiled with intel
mkl lib.
Thanks very much!

Pengju Ren

Dalian Institute of Chemical Physics,
Chinese Academy of Science



More information about the users mailing list