############################################################################## #Test for multibinit, read DDB and generate the effective potential into XML file ############################################################################## prt_model = 3 dipdip_prt = 1 energy_reference = -1.7145176622E+01 ngqpt = 1 1 1 ! Monkhorst-Pack indices nph1l = 8 qph1l = 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00 0.00000000E+00 0.00000000E+00 0.50000000E+00 1.000E+00 0.00000000E+00 0.50000000E+00 0.00000000E+00 1.000E+00 0.00000000E+00 0.50000000E+00 0.50000000E+00 1.000E+00 0.50000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00 0.50000000E+00 0.00000000E+00 0.50000000E+00 1.000E+00 0.50000000E+00 0.50000000E+00 0.00000000E+00 1.000E+00 0.50000000E+00 0.50000000E+00 0.50000000E+00 1.000E+00 ncell = 2 2 2 dynamics = 12 temperature = 1000 ntime = 50 #%% #%% [setup] #%% executable = multibinit #%% test_chain = t95.in,t96.in,t97.in,t98.in #%% [files] #%% [paral_info] #%% nprocs_to_test = 1, 2, 4, 10 #%% max_nprocs = 10 #%% [NCPU_1] #%% input_ddb = t95_DDB #%% files_to_test = #%% t96_MPI1.out, tolnlines = 2, tolabs = 1.150e-05, tolrel = 2.4e-05, fld_options = -easy; #%% t96_MPI1_sys.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy #%% [NCPU_2] #%% input_ddb = t95_DDB #%% files_to_test = #%% t96_MPI2.out, tolnlines = 2, tolabs = 1.150e-05, tolrel = 2.4e-05, fld_options = -easy; #%% t96_MPI2_sys.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy #%% [NCPU_4] #%% input_ddb = t95_DDB #%% files_to_test = #%% t96_MPI4.out, tolnlines = 2, tolabs = 1.150e-05, tolrel = 2.4e-05, fld_options = -easy; #%% t96_MPI4_sys.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy #%% [NCPU_10] #%% input_ddb = t95_DDB #%% files_to_test = #%% t96_MPI10.out, tolnlines = 2, tolabs = 1.150e-05, tolrel = 2.4e-05, fld_options = -easy; #%% t96_MPI10_sys.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy #%% [extra_info] #%% authors = A. MARTIN #%% keywords = Effective potential, multibinit #%% description = #%% reed ddb and generate effective potential in XML file #%%