mirror of https://github.com/abinit/abinit.git
105 lines
2.1 KiB
Plaintext
105 lines
2.1 KiB
Plaintext
# parallel version of v10[13]
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# AlP solid
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ndtset 6
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#ndtset 3
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#jdtset 2 3 4
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npband 4
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cprj_in_memory1 0
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cprj_in_memory2 1
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cprj_in_memory3 0
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cprj_in_memory4 1
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cprj_in_memory5 1
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cprj_in_memory6 1
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wfoptalg1 114
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wfoptalg2 114
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wfoptalg3 111
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wfoptalg4 111
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wfoptalg5 111
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wfoptalg6 111
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nblock_lobpcg1 4
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nblock_lobpcg2 4
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# unconverged
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ecut 5
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pawecutdg 10
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nstep 15
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nline 8
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# bands and spinors
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nband 16
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nbdbuf 4
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tolvrs 1.0D-20
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kptopt 3
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# severely unconverged
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ngkpt 3*2
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nshiftk 1
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shiftk 3*0
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optforces 1
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optstress 1
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optforces5 2
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optforces6 2
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optstress6 0
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prtwf 0
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prteig 0
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prtden 0
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# change cell parameter to increase the stress tensor
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#acell 3*10.3008969711
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acell 3*10
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rprim 0.000000000000000 0.500000000000000 0.500000000000000
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0.500000000000000 0.000000000000000 0.500000000000000
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0.500000000000000 0.500000000000000 0.000000000000000
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natom 2
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ntypat 2
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typat 1 2
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znucl 15 13
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# change atomic positions in order to have non-zero forces (so we can test them)
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xred 0.240000000000000 0.255000000000000 0.249000000000000
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0.000000000000000 0.000000000000000 0.000000000000000
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#xred 0.250000000000000 0.250000000000000 0.250000000000000
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# 0.000000000000000 0.000000000000000 0.000000000000000
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pp_dirpath="$ABI_PSPDIR/Psdj_paw_pbe_std/"
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pseudos="P.xml, Al.xml"
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% exclude_builders = alps_intel_2025_elpa
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#%% need_cpp_vars = HAVE_DFTI
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#%% [files]
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#%% files_to_test =
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#%% t48.abo, tolnlines= 0, tolabs= 0, tolrel= 0, fld_options = -ridiculous
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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 =
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#%% t48_MPI4.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -ridiculous
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#%% [extra_info]
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#%% authors = L. Baguet
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#%% keywords = PAW,CPRJ
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#%% description = Compare cprj_in_memory=1 with cprj_in_memory=0 (lobpcg2 and chebfi2). PAW,istwfk>1,npband=4
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#%%<END TEST_INFO>
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