mirror of https://github.com/abinit/abinit.git
60 lines
1.5 KiB
Plaintext
60 lines
1.5 KiB
Plaintext
# Test the parallelisation with one processor unoccupied (because nkpt=3)
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# To keep this behavior paral_kgb is set to 0 to avoid
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# automatic parallelisation to find a better choice...
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# Vary the number of setps between the first dataset and the second one.
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paral_kgb 0
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istwfk 30*1
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pawmixdg 1
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ngfft 18 18 18
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ngfftdg 36 36 36
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occopt 7 tsmear 0.001
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kptopt 0
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kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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nkpt 3
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ionmov 3 ntime 3 toldff 1.0d-7 tolmxf 1.0d-5
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optcell 1 ecutsm 0.5 dilatmx 1.1
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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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ndtset 2
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nstep1 7
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nstep2 6
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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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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 = t27_MPI4.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0, fld_options= -easy
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#%% [extra_info]
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#%% keywords = PAW
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#%% authors = Unknown
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#%% description =
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#%% C-diamond, Bulk, 2 atoms, with PAW.
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#%% Test of ground state with different occs(7 and 0),
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#%% and also ionmov 2. Only with 4 procs.
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#%% test the automatic parallelisation when a processor is unoccupied.
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#%%<END TEST_INFO>
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