mirror of https://github.com/abinit/abinit.git
81 lines
2.0 KiB
Plaintext
81 lines
2.0 KiB
Plaintext
# FCC Al; 10 special points
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#timopt -1
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acell 3*7.56
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densty 1.2
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ecut 10
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enunit 2
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localrdwf 1
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nkpt 10
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ngkpt 4 4 4
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nshiftk 4
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shiftk 0.5 0.5 0.5
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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natom 1 nband 6
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nline 3 nstep 20
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ntypat 1
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occopt 4 prtden 1 prtvol 10
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tsmear 0.04 # to ensure good portability of the test
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paral_kgb 0
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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timopt 2
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tnons 72*0.0d0
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tolvrs 1.0d-18
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typat 1
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xred 0.0 0.0 0.0
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znucl 13.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosGTH_pwteter/13al.pspgth"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t51.abi, t52.abi, t53.abi
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#%% [files]
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#%% [paral_info]
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#%% nprocs_to_test = 1, 2, 4, 10
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#%% max_nprocs = 10
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#%% [NCPU_1]
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#%% files_to_test = t51_MPI1.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% post_commands =
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#%% ww_cp t51_MPI1o_DEN t52_MPI1i_DS1_DEN;
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#%% ww_mv t51_MPI1o_DEN t52_MPI1i_DS2_DEN;
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#%% ww_cp t51_MPI1o_WFK t53_MPI1i_WFK;
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#%% ww_mv t51_MPI1o_WFK t53_MPI1i_WFQ;
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#%% [NCPU_2]
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#%% files_to_test = t51_MPI2.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% post_commands =
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#%% ww_cp t51_MPI2o_DEN t52_MPI2i_DS1_DEN;
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#%% ww_mv t51_MPI2o_DEN t52_MPI2i_DS2_DEN;
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#%% ww_cp t51_MPI2o_WFK t53_MPI2i_WFK;
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#%% ww_mv t51_MPI2o_WFK t53_MPI2i_WFQ;
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#%% [NCPU_4]
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#%% files_to_test = t51_MPI4.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% post_commands =
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#%% ww_cp t51_MPI4o_DEN t52_MPI4i_DS1_DEN;
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#%% ww_mv t51_MPI4o_DEN t52_MPI4i_DS2_DEN;
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#%% ww_cp t51_MPI4o_WFK t53_MPI4i_WFK;
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#%% ww_mv t51_MPI4o_WFK t53_MPI4i_WFQ;
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#%% [NCPU_10]
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#%% files_to_test = t51_MPI10.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% post_commands =
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#%% ww_cp t51_MPI10o_DEN t52_MPI10i_DS1_DEN;
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#%% ww_mv t51_MPI10o_DEN t52_MPI10i_DS2_DEN;
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#%% ww_cp t51_MPI10o_WFK t53_MPI10i_WFK;
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#%% ww_mv t51_MPI10o_WFK t53_MPI10i_WFQ;
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#%% [extra_info]
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#%% keywords = NC
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#%% authors = Unknown
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#%% description = FCC Al metallic; 10 special points
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#%% topics = parallelism
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#%%<END TEST_INFO>
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