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chuckv |
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module dynamics_utilities |
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use definitions, ONLY : ndim, DP |
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use second_deriv, ONLY : alloc_sec_deriv |
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use parameter, ONLY : DT, file_prefix, write_config_steps,run_time |
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use xyz_io, ONLY: dump_config |
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#ifdef MPI |
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use mpi_module, ONLY : node |
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#endif |
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IMPLICIT NONE |
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PRIVATE |
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public :: init_status |
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public :: init_dynamics_loop |
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public :: evolve_time |
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type, public :: sim_status |
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real( kind = DP ) :: pot_e |
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real( kind = DP ) :: kin_e |
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real( kind = DP ) :: tot_e |
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real( kind = DP ) :: time |
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real( kind = DP ) :: temp |
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end type sim_status |
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! . dump status variables |
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integer :: status_unit = -1 |
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character(len=80) :: status_file |
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character(len=*), parameter :: status_fmt ='(4es15.6)' |
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!. Time constant variables |
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real( kind = DP), public :: DT2 |
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real( kind = DP), public :: DTSQRT |
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real( kind = DP), public :: DTSQ2 |
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public :: dump_status |
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contains |
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subroutine init_status(this_status) |
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type (sim_status) :: this_status |
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end subroutine init_status |
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subroutine init_dynamics_loop(this_status) |
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use force_module, ONLY: calc_forces |
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use velocity, ONLY: calc_temp |
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use definitions, ONLY : machdep_lnblnk, machdep_flush |
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use status, ONLY : info |
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type (sim_status) :: this_status |
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logical :: nmflag |
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logical :: update_nlist |
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character(len=120) :: msg |
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!. define status dump file name |
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status_file = file_prefix(1:machdep_lnblnk(file_prefix)) // '.status' |
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write(msg,*) 'Temperatures and energies will be in: ' // trim(status_file) |
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call info("Init dynamics", msg) |
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DT2 = DT/2.0E0_DP |
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DTSQRT = sqrt(dt2) |
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DTSQ2 = DT * DT2 |
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! . initialize status variables |
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this_status%pot_e = 0.0E0_DP |
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this_status%kin_e = 0.0E0_DP |
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this_status%tot_e = 0.0E0_DP |
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this_status%time = 0.0E0_DP |
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this_status%temp = 0.0E0_DP |
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! allocate second derivative matrix |
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call alloc_sec_deriv(1,1) |
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! set up the initial forces and temperatures. |
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update_nlist = .true. |
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nmflag = .false. |
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call calc_temp(this_status%temp,this_status%kin_e) |
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write(msg,*) "before run, T=", this_status%temp |
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call info("init_dyna_loop", msg) |
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call calc_forces(update_nlist,nmflag,& |
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pe=this_status%pot_e) |
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this_status%tot_e = this_status%pot_e + this_status%kin_e |
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call dump_status(this_status) |
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call dump_config(this_status%time) |
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end subroutine init_dynamics_loop |
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subroutine evolve_time(step,this_status,calc_pe,not_done) |
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use velocity, ONLY : calc_temp |
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integer, intent(in) :: step |
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type (sim_status), intent(inout) :: this_status |
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logical, intent(out) :: calc_pe, not_done |
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calc_pe = .false. |
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not_done = .true. |
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this_status%time = dt * dble(step) |
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! if true, next step we are going to write status |
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if (mod(step + 1,write_config_steps).eq.0) then |
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calc_pe = .true. |
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endif |
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if (mod(step,write_config_steps).eq.0) then |
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call calc_temp(this_status%temp,this_status%kin_e) |
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this_status%tot_e = this_status%pot_e + this_status%kin_e |
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call dump_config( this_status%time ) |
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call dump_status( this_status ) |
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end if |
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if (this_status%time.ge.run_time) then |
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not_done = .false. |
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end if |
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end subroutine evolve_time |
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subroutine dump_status(this_status,this_error) |
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use file_units, ONLY : next_unit |
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use definitions, ONLY : machdep_flush |
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use status, ONLY : info |
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type (sim_status) :: this_status |
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integer, optional, intent(out) :: this_error |
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logical :: is_opened |
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integer :: err |
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character(len=40) :: msg |
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#ifndef MPI |
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integer,parameter :: node = 0 |
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#endif |
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if ( node /= 0 ) then |
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return |
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endif |
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if (present(this_error)) this_error = 0 |
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! . Check to see if status unit has been opened |
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! . if not then go ahead and open it. |
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inquire(file = status_file, opened = is_opened) |
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if ( .not. is_opened ) then |
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status_unit = next_unit() |
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open(file=status_file, unit=status_unit, status='replace', iostat=err, & |
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action='write') |
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if (err /=0 ) then |
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write(msg,*) "Error opening status file " // status_file |
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call info("DUMP STATUS", msg) |
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if (present(this_error)) this_error = -1 |
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end if |
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write(unit=status_unit,fmt="(a55)") "# Time Temperature Potential Energy Total Energy " |
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endif |
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write(unit=status_unit,fmt=status_fmt, iostat = err) this_status%time, & |
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this_status%temp, & |
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this_status%pot_e, & |
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this_status%tot_e |
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if (err /= 0) then |
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write(msg,*) "Error writing status file " // status_file |
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call info("DUMP STATUS", msg) |
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if (present(this_error)) this_error = -1 |
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end if |
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! . flush status unit |
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call machdep_flush(status_unit) |
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end subroutine dump_status |
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end module dynamics_utilities |
