24小时热门版块排行榜

返回列表

cj4566

木虫 (正式写手)

应助: 1 (幼儿园)
金币: 17
散金: 24
红花: 3
帖子: 473
在线: 399.8小时
虫号: 356133
注册: 2007-04-26
性别: GG
专业: 无机非金属类光电信息与功

[求助] 求专家解惑：pwscf并行计算cpu分配问题

我在用pwscf并行计算，但是不知道怎么分配cpu才能达到最佳利用率，看了manual也是一头雾水。
下面是我计算的体系，对这个体系我用的资源是12台电脑，每个电脑12个cpu，80g内存：#PBS -l select=12:ncpus=12:mpiprocs=12:mem=80gb:cputype=E5-2670。

我不知道该怎么分配更合理，因为手册上提到k点数目，N3，Nr3和cpu数目有关系，说每个pool的cpu数目是N3和Nr3的除数的时候并行效果最好。

在输出文件里看到：Dense  grid: 11549889 G-vectors    FFT dimensions: ( 216, 225, 486) Smooth grid:  2921645 G-vectors    FFT dimensions: ( 135, 144, 320)
请问N3是486还是320啊，或者是其他数？另外k点数，N3和Kohn-Sham state数目我只能在输出文件里看到，在计算之前怎么得到啊，希望前辈们不吝赐教，谢谢了！！！

输入文件：
&CONTROL
               calculation  = 'relax',
               restart_mode = 'from_scratch',
               prefix    = "646",
                     nstep = 400,
               pseudo_dir = "/pkg/suse11/quantum/5.0/pseudo",
               outdir    = "/home/n7388683/QE/tmp",
                  tstress = .true
                  tprnfor = .true
/
&SYSTEM
                     ibrav = 8,
               celldm(1) = 37.26918925775052,
               celldm(2) = 1.07514450867052,
               celldm(3) = 2.364979515262144,
                     nat = 359,
                     ntyp = 6,
               occupations = 'smearing',
                  degauss = 0.02D0,
                  ecutwfc = 30,
                  ecutrho = 300,
/
&ELECTRONS
               mixing_beta = 0.6,
/
&IONS
            ion_dynamics = 'bfgs',
/
ATOMIC_SPECIES
Zn 65.3799972534  Zn.pbe-van.UPF
O 15.9989995956  O.pbe-van_ak.UPF
C 12.0109996796  C.pbe-van_bm.UPF
H 1.0080000162  H.pbe-van_ak.UPF
N 14.0069999695  N.pbe-van_ak.UPF
S 32.0600013733  S.pbe-van_bm.UPF
ATOMIC_POSITIONS crystal
。。。
K_POINTS automatic
  1 1 1 0 0 0

输出文件开头：
number of k points=    1  gaussian smearing, width (Ry)=  0.0200
                     cart. coord. in units 2pi/alat
      k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000

   Dense  grid: 11549889 G-vectors    FFT dimensions: ( 216, 225, 486)

   Smooth grid:  2921645 G-vectors    FFT dimensions: ( 135, 144, 320)

   Largest allocated arrays    est. size (Mb)    dimensions
      Kohn-Sham Wavefunctions       64.91 Mb    ( 2526, 1684)
      NL pseudopotentials          159.42 Mb    ( 2526, 4136)
      Each V/rho on FFT grid       2.97 Mb    ( 194400)
      Each G-vector array          0.61 Mb    (  80210)
      G-vector shells                0.30 Mb    (  39805)
   Largest temporary arrays    est. size (Mb)    dimensions
      Auxiliary wavefunctions    259.63 Mb    ( 2526, 6736)
      Each subspace H/S matrix    10.82 Mb    ( 842, 842)
      Each matrix 106.28 Mb    ( 4136, 1684)
      Arrays for rho mixing       23.73 Mb    ( 194400, 8)

回复此楼