############################################################################## #Test for multibinit, just read xml and generate the effective potential into XML file # without regeneration of dipole-dipole just reading xml ############################################################################## prt_model = 2 #--------------------------------------------------------------- #Generation of the IFC #--------------------------------------------------------------- dipdip = 0 dipdip_prt = 1 #--------------------------------------------------------------- #Inputs for the fitted coefficients #--------------------------------------------------------------- ncoeff = 4 coefficients = 4.57647e-02 -2.02737e-03 -4.88691e-02 2.09467e-03 #-------------------------------------------------------------- #Monte carlo / molecular dynamics #-------------------------------------------------------------- dynamics = 13 ncell = 3 3 3 temperature = 1000 ntime = 50 optcell = 2 #%% #%% [setup] #%% executable = multibinit #%% [files] #%% [paral_info] #%% nprocs_to_test = 1, 2, 4, 10 #%% max_nprocs = 10 #%% [NCPU_1] #%% system_xml = t80_sys.xml #%% coeff_xml = t80_coeff.xml #%% files_to_test = #%% t80_MPI1.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium; #%% t80_MPI1_coeffs.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium; #%% t80_MPI1_sys.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium; #%% [NCPU_2] #%% system_xml = t80_sys.xml #%% coeff_xml = t80_coeff.xml #%% files_to_test = #%% t80_MPI2.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium; #%% t80_MPI2_coeffs.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium; #%% t80_MPI2_sys.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium; #%% [NCPU_4] #%% system_xml = t80_sys.xml #%% coeff_xml = t80_coeff.xml #%% files_to_test = #%% t80_MPI4.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium; #%% t80_MPI4_coeffs.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium; #%% t80_MPI4_sys.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium; #%% [NCPU_10] #%% system_xml = t80_sys.xml #%% coeff_xml = t80_coeff.xml #%% files_to_test = #%% t80_MPI10.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium; #%% t80_MPI10_coeffs.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium; #%% t80_MPI10_sys.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium; #%% [extra_info] #%% authors = A. MARTIN #%% keywords = Effective potential, multibinit #%% description = #%% read xml and generate effective potential in XML file and run NPT MD #%% topics = LatticeModel,DynamicsMultibinit #%%