mirror of https://github.com/abinit/abinit.git
68 lines
1.9 KiB
Plaintext
68 lines
1.9 KiB
Plaintext
#Test the triple parallelisation.
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#We cannot check the distribution npband*npfft*np_spkpt=2*2*2=8 processors,
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#this number being not allowed in the test procedure.
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#Here, we only test the parallelisation over bands and spins:
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#npband*npfft*np_spkpt=2*1*2=4 processors.
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#In addition, we also test here various features of bandfft-kpt parallelisation
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#In particular, the bandpp, istwfk=2 and wfoptalg=14 variables.
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use_slk 1
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bandpp 2
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istwfk 2
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npband 2 np_spkpt 2 npfft 1
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ngfft 18 18 18
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ngfftdg 36 36 36
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occopt 1
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kptopt 0
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nkpt 1 toldfe 1.0d-10
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nsppol 2 spinmagntarget 0.0d0
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ixc 1
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ecut 15. pawecutdg 50
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diemac 12.0d0 enunit 2
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nstep 5
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acell 3*7.0
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rprim 0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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xred 0.0 0.0 0.0
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0.22 0.22 0.22
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chksymtnons 0
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znucl 6
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nband 12 occ 4*2 8*0
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ntypat 1 typat 1 1 natom 2
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paral_kgb 1
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iomode 0 # Only for testing purposes
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use_gemm_nonlop 1 # test nonlop with BLAS
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fftalg 401 # Although this is the default, do not remove this line. See KNOWN_PROBLEMS 802.1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "6c_lda.paw"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% [paral_info]
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#%% nprocs_to_test = 4
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#%% max_nprocs = 4
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#%% [NCPU_4]
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#%% files_to_test = t25_MPI4.abo, tolnlines= 39, tolabs= 3.0e-5, tolrel= 6.0e-1
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#%% [extra_info]
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#%% keywords = PAW
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#%% authors = A. Levitt
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#%% description =
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#%% C-diamond, Bulk, 2 atoms, paral_kgb, with PAW.
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#%% Test the triple parallelisation.
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#%% We cannot check the distribution npband*npfft*np_spkpt=2*2*2=8 processors,
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#%% this number being not allowed in the test procedure.
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#%% Here, we only test the parallelisation over bands and spins:
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#%% npband*npfft*np_spkpt=2*1*2=4 processors.
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#%% In addition, we also test here various features of bandfft-kpt parallelisation
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#%% In particular, the bandpp, istwfk=2 and wfoptalg=14 variables.
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#%% topics = parallelism
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#%%<END TEST_INFO>
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