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wang-lf09

木虫 (小有名气)

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[交流] 【求助】单机四核并行效率怎么这么低？已有9人参与

小虫单机四核并行运算，总共50个原子，但一个晚上都没算完(9个小时吧)，内存占用不少，但cpu的效率很低，50%都不到，有的核好像就没在运算，只有百分之几。请问大侠这是怎么回事？软件哪个地方出了问题？下面是终端输出，烦请指点。单机四核并行效率好的话，一般都能算多少原子的体系？随便什么意见，恳请多发表下啊，谢谢啦！

libibverbs: Warning: RLIMIT_MEMLOCK is 32768 bytes.
This will severely limit memory regilibibverbs: Warning: RLIMIT_MEMLOCK is 32768 bytes.
This will severely limit memory registrations.
libibverbs: Warning: RLIMIT_MEMLOCK is 32768 bytes.
This will severely limit memory registrations.
--------------------------------------------------------------------------
[[5695,1],1]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:

Module: OpenFabrics (openib)
  Host: localhost.localdomain

Another transport will be used instead, although this may result in
lower performance.
--------------------------------------------------------------------------
running on 4 nodes
distr:  one band on 1 nodes, 4 groups
vasp.4.6.36 17Feb09 complex
POSCAR found :  1 types and 50 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation

-----------------------------------------------------------------------------
|                                                                            |
|          W W AA RRRRR N N  II  N N GGGG !!!          |
|          W W A  A R R  NN N  II  NN N  G G  !!!          |
|          W W  A A  R R  N N  N  II  N N  N  G    !!!          |
|          W WW W  AAAAAA  RRRRR N  N N  II  N  N N  G  GGG !          |
|          WW  WW  A A  R R N NN  II  N NN  G G             |
|          W W  A A  R R  N N  II  N N GGGG !!!          |
|                                                                            |
|    Your FFT grids (NGX,NGY,NGZ) are not sufficient for an accurate       |
|    calculation.                                                          |
|    The results might be wrong                                           |
|    good settings for NGX NGY and  NGZ are                               |
|                      31  31  and  31                                     |
|    Mind: This setting results in a small but reasonable wrap around error  |
|    It is also necessary to adjust these  values to the FFT routines you use|
|                                                                            |
-----------------------------------------------------------------------------

POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
[localhost.localdomain:07887] 3 more processes have sent help message help-mpi-btl-base.txt / btl:no-nics
[localhost.localdomain:07887] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
FFT: planning ...          1
reading WAVECAR
entering main loop
   N    E                   dE          d eps    ncg    rms    rms(c)

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