mirror of https://github.com/abinit/abinit.git
63 lines
1.5 KiB
Plaintext
63 lines
1.5 KiB
Plaintext
# ================================================================
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# Fe hcp structure - non-magnetic - norm-conserving psp
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#
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# Test for Abinit: use of a Graphics Processing Unit
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#
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# Test multidataset mode with different values for gpu_option
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# Low cut-off for test; too few k-points
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# ================================================================
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#Datasets
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ndtset 2
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gpu_option1 0 ! No use of the GPU
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gpu_option2 1 ! Use of the GPU with legacy 2013 Cuda version
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prtwf1 1 getwfk2 -1
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#Unit cell
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acell 2*4.62 7.52
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rprim sqrt(0.75) 0.5 0.0
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-sqrt(0.75) 0.5 0.0
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0.0 0.0 1.0
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ntypat 1 natom 2 typat 2*1
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xred 1/3 2/3 1/4
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2/3 1/3 3/4
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znucl 26 nband 14
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#K-points and symmmetries
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kptopt 1 ngkpt 6 6 6
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nshiftk 1 shiftk 0.5 0.5 0.5
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nsym 0 chksymbreak 0
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occopt 7 tsmear 0.01
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#Self-consistent cycle
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nstep 15 tolvrs 1.0d-7
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#Plane-wave basis set
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ecut 6.
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#Miscelaneous
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prtwf 0 prtden 0 prteig 0
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paral_kgb 1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/26fe.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% exclude_builders = eos_nvhpc_23.9_elpa
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#%% [files]
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#%% files_to_test =
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#%% t02.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = M. Torrent
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#%% keywords = NC
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#%% description =
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#%% hcp iron - non magnetic - 2 atoms (metal)
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#%% Test the use of GPU within Norm-Conserving PseupoPotential formalism.
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#%% Test multidataset mode with different gpu_option values.
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#%% paral_kgb is activated.
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#%%<END TEST_INFO>
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