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wang-lf09木蟲 (小有名氣)
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【求助】單機四核并行效率怎么這么低? 已有9人參與
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小蟲單機四核并行運算,總共50個原子,但一個晚上都沒算完(9個小時吧),內(nèi)存占用不少,但cpu的效率很低,50%都不到,有的核好像就沒在運算,只有百分之幾。請問大俠這是怎么回事?軟件哪個地方出了問題?下面是終端輸出,煩請指點。單機四核并行效率好的話,一般都能算多少原子的體系?隨便什么意見,懇請多發(fā)表下啊,謝謝啦! 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) |
榮譽版主 (知名作家)
老和山猥瑣派九段
木蟲 (著名寫手)
鐵桿木蟲 (著名寫手)
木蟲 (正式寫手)
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