100 lines
4.1 KiB
Plaintext
100 lines
4.1 KiB
Plaintext
##################################################
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# parameters of the adaptive-precision potential #
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##################################################
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# We couple an EAM potential with an ACE potential.
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variable eamfs_file string "Cu_300K_Immel_2023.eam.fs"
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variable ace_file1 string "Cu-1.yace"
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variable ace_file2 string "../../../potentials/Cu-PBE-core-rep.ace"
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# The csp is used as detection mechanism for atoms of interest.
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variable csp_lattice string "fcc"
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variable csp_cutoff equal 6.0
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# The range [r_sw_lo, r_sw_hi] determines where the switching parameter changes from 0 to 1.
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variable r_sw_lo equal 2.0
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variable r_sw_hi equal 3.0
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# Thresholds between which the switching parameter changes from 1 to 0 based on the csp.
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variable lambda_input_thr_lo equal 2.5
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variable lambda_input_thr_hi equal 3.0
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# Number of averaged steps.
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variable lambda_input_histlen equal 110
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variable lambda_histlen equal 110
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# Minimum required change of the switching parameter
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variable min_delta_lambda equal 1/${lambda_histlen}
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# number of atoms rescaled by the lambda_thermostat
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variable N_rescaling equal 600
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## basic stuff
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units metal
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atom_style apip # own atom style required for APIP
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timestep 0.001
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# copper at room temperature with a vacancy
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read_data data.vacancy
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fix nve all nve
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## Use adaptive-precision ace-ace potential without lambda_thermostat.
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## Calculate atomic weight that could be used for load balancing.
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#pair_style hybrid/overlay pace/apip/fast pace/apip/precise lambda_input/csp ${csp_lattice} cutoff ${csp_cutoff} lambda/zone ${r_sw_hi}
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#pair_coeff * * pace/apip/fast ${ace_file1} Cu
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#pair_coeff * * pace/apip/precise ${ace_file2} Cu
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#pair_coeff * * lambda_input/csp
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#pair_coeff * * lambda/zone
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#fix lambda all lambda ${lambda_input_thr_lo} ${lambda_input_thr_hi} time_averaged_zone ${r_sw_lo} ${r_sw_hi} ${lambda_input_histlen} ${lambda_histlen} min_delta_lambda ${min_delta_lambda}
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#fix weight_atom all apip_atom_weight 100 ace ace lambda_input lambda/zone all
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# Use adaptive-precision eam-ace potential without lambda_thermostat.
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# Calculate atomic weight that could be used for load balancing.
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pair_style hybrid/overlay eam/fs/apip pace/apip lambda_input/csp ${csp_lattice} cutoff ${csp_cutoff} lambda/zone ${r_sw_hi}
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pair_coeff * * eam/fs/apip ${eamfs_file} Cu
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pair_coeff * * pace/apip ${ace_file2} Cu
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pair_coeff * * lambda_input/csp
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pair_coeff * * lambda/zone
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fix lambda all lambda ${lambda_input_thr_lo} ${lambda_input_thr_hi} time_averaged_zone ${r_sw_lo} ${r_sw_hi} ${lambda_input_histlen} ${lambda_histlen} min_delta_lambda ${min_delta_lambda}
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fix weight_atom all apip_atom_weight 100 eam ace lambda_input lambda/zone all
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## One can comment out fix lambda_thermostat to see the energy change caused by the neglection of the
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## gradient of the switching function. This neglection can be compensated by the local thermostat and the
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## energy can be conserved within numerical precision.
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fix lambda_thermostat all lambda_thermostat N_rescaling ${N_rescaling} store_atomic_forces 100
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# get statistics about lambda
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variable flag_simple atom lambda==1
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variable flag_switch atom lambda<1&&lambda>0
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variable flag_complex atom lambda==0
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compute lambda_types all reduce sum v_flag_simple v_flag_switch v_flag_complex
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thermo_style custom step etotal c_lambda_types[*]
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thermo 1
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run 100
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# dump atoms
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#write_dump all custom dump/vacancy.dump.* id type x y z fx fy fz lambda lambda_input f_weight_atom f_lambda_thermostat[*]
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## A smooth restart of the simulation is possible as the history of lambda and lambda_input is stored.
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#write_restart vacancy_ap.restart
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#clear
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#read_restart vacancy_ap.restart
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#pair_style hybrid/overlay eam/fs/apip pace/apip lambda_input/csp fcc cutoff 6.0 lambda/zone 12.0
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#pair_coeff * * eam/fs/apip "Cu_300K_Immel_2023.eam.fs" Cu
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#pair_coeff * * pace/apip "../../../potentials/Cu-PBE-core-rep.ace" Cu
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#pair_coeff * * lambda_input/csp
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#pair_coeff * * lambda/zone
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#fix lambda all lambda 2.5 3.0 time_averaged_zone 4.0 12.0 110 110 min_delta_lambda $(1/110)
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#fix lambda_thermostat all lambda_thermostat N_rescaling ${N_rescaling} store_atomic_forces 100
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#fix nve all nve
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#thermo_style custom step etotal
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#thermo 1
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#run 10
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#shell rm vacancy_ap.restart
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