mirror of https://github.com/abinit/abinit.git
69 lines
1.6 KiB
Plaintext
69 lines
1.6 KiB
Plaintext
# ================================================================
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# Si in diamond structure - PAW
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# Cell optimisation
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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 structure relaxation (multiples calls to gstate)
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# Low cut-off for test; few k-points
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# ================================================================
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#Datasets (2 different PW cut-off)
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ndtset 2
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fftalg 401
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getcell -1
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#Structure Optimization
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ionmov 2 ntime 4 tolmxf 1.0d-4
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optcell 1 dilatmx 1.01
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#Unit cell
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acell 3*10.40 rprim 0 .5 .5 .5 0 .5 .5 .5 0
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natom 2 ntypat 1 typat 1 1
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xred 3*0.00d0
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3*0.25d0
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znucl 14 nband 4
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bandpp 1 # this test crash on buda2_gnu_8.5_cuda with nblock_lobpcg=1 (bandpp=4)
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#K-points and symmmetries
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kptopt 1 ngkpt 2 2 2
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nsym 0 chksymbreak 0
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occopt 1
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#Self-consistent cycle
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nstep 20 toldfe 1.0d-8
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#Plane-wave basis set
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ecut1 3.0 ecut2 4.0
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pawecutdg 10.
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ecutsm 0.5
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#Miscelaneous
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prtwf 0 prtden 0 prteig 0
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#The following parameter is present for testing purposes only;
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#It forces the use of linear algebra on the GPU.
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gpu_linalg_limit 0
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gpu_option 1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "si_ps.736.pbe"
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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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#%% t04.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 = PAW
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#%% description =
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#%% Silicon - diamond structure - PAW - volume relaxation
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#%% Test the use of GPU within Projector Augmented-Wave formalism.
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#%% Test structure relaxation (multiple calls to gstate routine).
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#%%<END TEST_INFO>
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