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program nano |
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use definitions, ONLY : ndim,DP,machdep_init |
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|
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use parameter, ONLY : read_params,handle_args,sim_type, & |
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command,paramfile,file_prefix, & |
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target_temp,run_time,ensemble,checktemp |
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use simulation, ONLY : deallocate_simulation,use_pbc |
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use init_simulation, ONLY : nano_build_system |
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use force_module, ONLY : init_forcefield_parameters,initialize_forcefield |
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use velocity, ONLY : randomize_velocities |
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use xyz_io, ONLY : open_xyz_files,read_initial_config,write_final_config |
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#ifdef MPI |
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use status, ONLY : info,error,warning,start_info,end_info,& |
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mpi_start_info,init_info |
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#else |
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use status, ONLY : info,error,warning,start_info,end_info,& |
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init_info |
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#endif |
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|
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use dynamics, ONLY : run_dynamics |
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use F2KCLI, ONLY : command_argument_count,get_command_argument |
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#ifdef MPI |
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use mpi_module, ONLY : mpi_bcast,mpi_finalize,mpi_handle_atypes, & |
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mpi_err,mpi_comm_world,node,mpi_integer,mpi_dist_params,init_mpi |
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#endif |
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|
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|
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integer :: j, n_args, my_args |
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real( kind = DP) :: current_temp |
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character(len=80) :: junk |
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character(len=120) :: msg |
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character(len=60) :: prog_name |
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logical :: assign_positions |
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|
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!errors |
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integer :: arg_error |
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integer :: command_error |
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integer :: param_error |
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integer :: open_file_error |
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integer :: read_config_error |
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#ifdef MPI |
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call init_mpi() |
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if (node == 0) then |
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#endif |
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|
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n_args = command_argument_count() |
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#ifdef MPI |
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! my_args = n_args - 4 |
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my_args = 5 |
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#else |
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my_args = n_args |
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#endif |
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if (my_args /= 5) then |
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arg_error = 0 |
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else |
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arg_error = 1 |
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endif |
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|
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|
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#ifdef MPI |
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endif |
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call mpi_bcast(arg_error,1,mpi_integer,0,mpi_comm_world,mpi_err) |
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#endif |
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|
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|
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|
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|
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|
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|
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if (arg_error == 0) then |
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call error('NANO', & |
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'usage: nano paramfile file_prefix command temperature run_time') |
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end if |
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|
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! set a null program name for other nodes |
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prog_name = "Null" |
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#ifdef MPI |
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if (node.eq.0) then |
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#endif |
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!! get the current program name |
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call get_command_argument(0,prog_name) |
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prog_name = trim(prog_name) |
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|
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call get_command_argument(1,junk) |
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read(junk, *) paramfile |
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call get_command_argument(2,junk) |
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read(junk, *) file_prefix |
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call get_command_argument(3,junk) |
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read(junk, *) command |
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call get_command_argument(4,junk) |
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read(junk, *) target_temp |
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call get_command_argument(5,junk) |
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read(junk, *) run_time |
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#ifdef MPI |
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endif |
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#endif |
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|
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call machdep_init() |
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|
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#ifdef MPI |
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if (node.eq.0) then |
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#endif |
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|
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|
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call handle_args(this_error = command_error) |
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#ifdef MPI |
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endif |
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#endif |
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|
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! Distrubute error result to all nodes |
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#ifdef MPI |
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call mpi_bcast(command_error,1,mpi_integer,0,mpi_comm_world,mpi_err) |
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#endif |
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if (command_error /= 0) then |
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write(msg,*) "Unknown command", command |
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call error("PROGRAM",msg) |
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endif |
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|
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#ifdef MPI |
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if (node == 0) then |
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#endif |
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call read_params(this_error=param_error) |
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call init_info() |
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! Distrubute error result to all nodes |
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#ifdef MPI |
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endif |
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call mpi_bcast(param_error,1,mpi_integer,0,mpi_comm_world,mpi_err) |
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#endif |
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! exit program gracefully if paramfile error |
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if (param_error /= 0) then |
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call error("MAIN","Error reading parmfile... Exiting") |
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endif |
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#ifdef MPI |
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if (node == 0) then |
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#endif |
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call open_xyz_files(this_error=open_file_error) |
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#ifdef MPI |
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endif |
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call mpi_bcast(open_file_error,1,mpi_integer,0,mpi_comm_world,mpi_err) |
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#endif |
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! exit program gracefully if paramfile error |
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if (open_file_error /= 0) then |
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call error("MAIN","Error opening files... Exiting") |
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endif |
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|
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|
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#ifdef MPI |
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call mpi_dist_params() |
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#endif |
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|
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|
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call start_info(prog_name) |
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|
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call init_forcefield_parameters() |
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|
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|
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use_pbc = .false. |
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assign_positions = .false. |
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if (command == 'setup') assign_positions = .true. |
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if (sim_type == 'liquid') then |
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use_pbc = .true. |
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endif |
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|
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|
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call nano_build_system(assign_positions) |
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|
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#ifdef MPI |
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call mpi_start_info() |
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#endif |
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|
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if (command /= 'setup') then |
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call read_initial_config(read_config_error) |
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end if |
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|
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|
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|
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! set up the neighborlist |
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call initialize_forcefield() |
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|
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|
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|
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#ifdef MPI |
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call mpi_handle_atypes() |
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#endif |
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|
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|
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if(command == 'setup') then |
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call randomize_velocities(target_temp) |
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end if |
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|
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|
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|
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call run_dynamics() |
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|
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call write_final_config() |
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call end_info() |
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call deallocate_simulation() |
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|
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#ifdef MPI |
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call mpi_finalize(mpi_err) |
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#endif |
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|
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|
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stop |
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end program nano |
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