90 lines
2.4 KiB
Plaintext
Executable File
90 lines
2.4 KiB
Plaintext
Executable File
###############################mm
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# Atom style - charge/vdw/bonded#
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#################################
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atom_style full
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##############################################
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#Units Metal : eV - ps - angstrom - bar#
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# Real : kcal/mol - fs - angstrom - atm#
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##############################################
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units metal
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############
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#Run number#
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############
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variable run_no equal 0 # is it a restart?
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variable res_no equal ${run_no}-1 # restart file number
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#######################################
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#Random Seeds and Domain Decomposition#
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#######################################
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variable iseed0 equal 2357
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variable iseed1 equal 26488
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variable iseed2 equal 10669
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processors * * *
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###########
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#Data File#
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###########
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variable inpfile string silicon_input_file.lmp
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variable resfile string final_restart.${res_no}
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variable ff_file string ff-silicon.lmp
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##########
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#Run Type#
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##########
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variable minimise equal 0 #Energy Minimization
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###############################
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#Molecular Dynamics Parameters#
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###############################
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neighbor 1 bin
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################################
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#Energy Minimization Parameters#
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################################
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variable mtraj equal 1 # trajectory output frequency - all system
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variable etol equal 1e-5 # % change in energy
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variable ftol equal 1e-5 # max force threshold (force units)
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variable maxiter equal 10000 # max # of iterations
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########################
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#3D Periodic Simulation#
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########################
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boundary p p p
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#############################
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#Reading the input structure#
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#############################
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if "${run_no} == 0" then "read_data ${inpfile}" else "read_restart ${resfile}"
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#############
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#Force Field#
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#############
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include ${ff_file}
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######################
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#Thermodynamic Output#
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######################
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variable str_basic string 'step time pe temp press'
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#####################
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#Energy Minimization#
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#####################
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if "${minimise} <= 0 || ${run_no} > 0" then "jump SELF end_minimise"
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print "Doing CG minimisation"
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dump mdcd all dcd ${mtraj} min.dcd
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dump_modify mdcd unwrap yes
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min_style cg
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min_modify line quadratic
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minimize ${etol} ${ftol} ${maxiter} ${maxiter}
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reset_timestep 0
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undump mdcd
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label end_minimise
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##################
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#Dynamical Matrix#
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##################
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dynamical_matrix all eskm 0.000001 file dynmat.dat binary no
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