| 1 |
chuckv |
4 |
module status |
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use file_units, ONLY : next_unit |
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use io_units, ONLY : input_unit,error_unit,output_unit |
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use definitions, ONLY : DP, machdep_lnblnk |
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use parameter, ONLY : file_prefix,paramfile,command,force_field,target_temp, & |
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run_time,dt,skin_thickness,therm_variance,check_temp_steps,newtons_thrd |
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use simulation, ONLY : force_time,comm_time |
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#ifdef MPI |
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use mpi_module |
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#endif |
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IMPLICIT NONE |
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PRIVATE |
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public :: dump_info |
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public :: init_info |
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public :: start_info |
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public :: end_info |
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public :: error |
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public :: info |
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public :: warning |
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#ifdef MPI |
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public :: mpi_start_info |
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#endif |
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integer :: info_unit |
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character(len=80) :: info_file |
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contains |
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subroutine init_info(this_error) |
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character(len=80) :: msg |
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integer :: err |
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integer, intent(out),optional :: this_error |
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! . Check that we are node 0 if we are trying to do io |
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#ifdef MPI |
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if ( node /= 0 ) then |
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return |
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endif |
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#endif |
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info_file = file_prefix(1:machdep_lnblnk(file_prefix)) // '.info' |
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info_unit = next_unit() |
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open(file=info_file, unit=info_unit, status='replace', iostat= err, & |
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action='write') |
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if (err > 0) then |
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write(error_unit,*) "Error opening info file", trim(info_file) |
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if (present(this_error)) this_error = -1 |
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end if |
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write(output_unit,*) 'Info will be in: ', trim(info_file) |
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end subroutine init_info |
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subroutine dump_info(routine, error_msg) |
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use definitions, ONLY : machdep_flush |
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character(len=*), intent(in) :: routine, error_msg |
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logical :: write_me |
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integer :: len_msg |
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integer :: len_routine |
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len_msg = len_trim( error_msg ) |
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len_routine = len_trim( routine ) |
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#ifdef MPI |
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if (node == 0) then |
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#endif |
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!! test to see if info_unit was opened, if it wasn't don't do |
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!! anything stupid like trying to write to it. |
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inquire(file=info_file,opened=write_me) |
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if(write_me) then |
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write(unit = info_unit,fmt="(/A)") "# INFO(" & |
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// routine(1:len_routine) // "): " // error_msg(1:len_msg) |
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call machdep_flush(info_unit) |
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endif |
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#ifdef MPI |
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endif |
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#endif |
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end subroutine dump_info |
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subroutine start_info(prog_name) |
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use definitions, ONLY : clock, date, hostnam |
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integer :: error_stat |
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character(len=*), intent(in) :: prog_name |
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character(len=30) :: my_name |
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character(len=120) :: msg |
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character(len=9) :: datestr |
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character(len=8) :: clockstr |
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#ifdef MPI |
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integer :: my_name_length |
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integer :: msg_size |
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integer :: processor |
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integer, dimension(mpi_status_size) :: istatus |
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character(len=120) :: send_buffer |
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character(len=120) :: recv_buffer |
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#endif |
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#ifndef MPI |
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! get info |
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call date(datestr) |
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clockstr = clock() |
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error_stat = hostnam(my_name) |
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my_name = trim(my_name) |
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write(msg,*) "Progam ", prog_name |
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call info("PROGRAM_INFO",msg) |
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write(msg,*) "Started ", datestr,clockstr, "on host ", my_name |
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call info("PROGRAM_INFO",msg) |
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#else |
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call MPI_GET_PROCESSOR_NAME(my_name, my_name_length,mpi_err) |
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my_name = trim(my_name) |
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write(send_buffer,"(a6,i3,a4,i3,a4,a30,a9)") & |
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" Node ", node, " of ", nprocs, " on ", my_name, " is alive" |
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msg_size = len(send_buffer) |
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if (node /= 0 ) then |
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call MPI_Send (send_buffer, 120 , MPI_CHARACTER, & |
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0, 0, MPI_COMM_WORLD, mpi_err) |
| 133 |
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if (mpi_err /= 0) then |
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call error("START_INFO","Error sending node name") |
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endif |
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| 138 |
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else |
| 139 |
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call info("PROGRAM_INFO",send_buffer) |
| 140 |
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do processor = 1, nprocs - 1 |
| 141 |
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call mpi_recv(recv_buffer, 120, mpi_character, processor, 0, & |
| 142 |
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mpi_comm_world,istatus,mpi_err) |
| 143 |
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if (mpi_err /= 0) then |
| 144 |
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call error("START_INFO","Error receiving node name") |
| 145 |
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endif |
| 146 |
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call info("PROGRAM_INFO", recv_buffer) |
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end do |
| 148 |
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end if |
| 149 |
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| 150 |
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#endif |
| 151 |
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| 152 |
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#ifdef MPI |
| 153 |
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if (node == 0) then |
| 154 |
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write(msg,*) "Using MPI interface" |
| 155 |
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call info("PROGRAM_INFO",msg) |
| 156 |
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#endif |
| 157 |
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| 158 |
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write(msg,*) "The following parameters are being used..." |
| 159 |
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call info("PROGRAM_INFO",msg) |
| 160 |
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write(msg,'(a18,a52)') 'paramfile = ', paramfile |
| 161 |
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call info("PROGRAM_INFO",msg) |
| 162 |
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write(msg,'(a18,a52)') 'file_prefix = ', file_prefix |
| 163 |
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call info("PROGRAM_INFO",msg) |
| 164 |
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write(msg,'(a18,a52)') 'command = ', command |
| 165 |
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call info("PROGRAM_INFO",msg) |
| 166 |
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write(msg,'(a18,a52)') 'force field = ', force_field |
| 167 |
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call info("PROGRAM_INFO",msg) |
| 168 |
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write(msg,'(a18,es12.3,a2)') 'target_temp = ', target_temp, & |
| 169 |
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' K' |
| 170 |
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call info("PROGRAM_INFO",msg) |
| 171 |
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write(msg,'(a18,es12.3,a13)') 'run_time = ', run_time, & |
| 172 |
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' femtoseconds' |
| 173 |
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call info("PROGRAM_INFO",msg) |
| 174 |
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write(msg,'(a18,es12.3,a13)') & |
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'dt = ', dt , ' femtoseconds' |
| 176 |
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call info("PROGRAM_INFO",msg) |
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write(msg,'(a18,es12.3,a10)') & |
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'skin_thickness = ', skin_thickness, ' angstroms' |
| 179 |
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call info("PROGRAM_INFO",msg) |
| 180 |
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write(msg,'(a18,es12.3,a2)') & |
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'thrm_variance = ', therm_variance, ' K' |
| 182 |
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call info("PROGRAM_INFO",msg) |
| 183 |
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write(msg,'(a18,i11)') & |
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'chcktempsteps = ', check_temp_steps |
| 185 |
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call info("PROGRAM_INFO",msg) |
| 186 |
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#ifdef MPI |
| 187 |
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if (newtons_thrd) then |
| 188 |
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write(msg,'(a27)') "MPI using newtons third law" |
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call info("PROGRAM_INFO",msg) |
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else |
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write(msg,'(a38)') "MPI Calculating all pairs explicitly." |
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call info("PROGRAM_INFO",msg) |
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endif |
| 194 |
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endif |
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#endif |
| 196 |
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end subroutine start_info |
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subroutine end_info |
| 201 |
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use definitions, ONLY : clock,date |
| 202 |
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character(len=9) :: datestr |
| 203 |
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character(len=8) :: clockstr |
| 204 |
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character(len=80) :: msg |
| 205 |
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| 206 |
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#ifdef MPI |
| 207 |
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if (node == 0) then |
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#endif |
| 209 |
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call date(datestr) |
| 210 |
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clockstr = clock() |
| 211 |
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write(msg,*) "Finished Calculations on ", datestr,clockstr |
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call info("PROGRAM_INFO",msg) |
| 213 |
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#ifdef MPI |
| 214 |
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endif |
| 215 |
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#endif |
| 216 |
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#ifndef MPI |
| 217 |
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write(msg,*) "Total CPU time spent in force calculation: ", force_time |
| 218 |
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call info("PROGRAM_INFO",msg) |
| 219 |
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#else |
| 220 |
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if (node == 0) then |
| 221 |
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write(msg,*) "Total CPU time spent in force calculation: ", force_time |
| 222 |
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call info("PROGRAM_INFO",msg) |
| 223 |
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write(msg,*) "Total CPU time spent in communication: ", comm_time |
| 224 |
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call info("PROGRAM_INFO",msg) |
| 225 |
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end if |
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#endif |
| 228 |
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| 230 |
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end subroutine end_info |
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| 232 |
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#ifdef MPI |
| 233 |
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subroutine mpi_start_info() |
| 234 |
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integer :: my_column_rank |
| 235 |
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integer :: my_row_rank |
| 236 |
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integer :: i |
| 237 |
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integer :: this_rows_atoms |
| 238 |
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integer :: this_cols_atoms |
| 239 |
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integer :: processor |
| 240 |
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integer, dimension(mpi_status_size) :: istatus |
| 241 |
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character(Len=80) :: msg |
| 242 |
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| 243 |
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this_rows_atoms = 0 |
| 244 |
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this_cols_atoms = 0 |
| 245 |
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| 246 |
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if (node == 0) then |
| 247 |
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call info('SETUP_PARALLEL_MPI',"Partitioning of procs: ") |
| 248 |
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write(msg,'(a26,i5)') "Number of Rows = ", & |
| 249 |
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number_of_rows |
| 250 |
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call info('SETUP_PARALLEL_MPI',trim(msg)) |
| 251 |
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write(msg,'(a26,i5)') "Number of Columns = ", number_of_cols |
| 252 |
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call info('SETUP_PARALLEL_MPI',trim(msg)) |
| 253 |
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| 254 |
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write(msg,'(a26,i5)') "Max Number of Molecules = ", maxmol_local |
| 255 |
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call info('SETUP_PARALLEL_MPI',trim(msg)) |
| 256 |
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write(msg,'(a26,i5)') "Max Number of Column Atoms = ", max_col |
| 257 |
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call info('SETUP_PARALLEL_MPI',trim(msg)) |
| 258 |
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write(msg,'(a26,i5)') "Max Number of Row Atoms = ", max_row |
| 259 |
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call info('SETUP_PARALLEL_MPI',trim(msg)) |
| 260 |
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write(msg,'(a26,i5)') "Max Number of Local Atoms = ", max_local |
| 261 |
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call info('SETUP_PARALLEL_MPI',trim(msg)) |
| 262 |
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| 263 |
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call info('SETUP_PARALLEL_MPI',"Particle partitioning: ") |
| 264 |
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endif |
| 265 |
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| 266 |
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call mpi_comm_rank(row_comm, my_row_rank,mpi_err) |
| 267 |
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call mpi_comm_rank(col_comm, my_column_rank,mpi_err) |
| 268 |
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| 269 |
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!! Handle rows first |
| 270 |
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| 271 |
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if (node == 0) then |
| 272 |
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call info('SETUP_PARALLEL_MPI',"Row particles...") |
| 273 |
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write(msg,'(a4,i3,a10,i5,a6)') "Row ", 0," Contains ", nrow & |
| 274 |
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," Atoms" |
| 275 |
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call info('SETUP_PARALLEL_MPI',msg) |
| 276 |
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do processor = 1, number_of_rows - 1 |
| 277 |
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call mpi_recv(this_rows_atoms, 1, mpi_integer, MPI_ANY_SOURCE,10, & |
| 278 |
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mpi_comm_world,istatus,mpi_err) |
| 279 |
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write(msg,'(a4,i3,a10,i5,a6)') "Row ", processor," Contains ",this_rows_atoms & |
| 280 |
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," Atoms" |
| 281 |
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call info('SETUP_PARALLEL_MPI',trim(msg)) |
| 282 |
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end do |
| 283 |
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else |
| 284 |
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if (my_row_rank == 0) then |
| 285 |
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call mpi_send(nrow,1,mpi_integer,0,10, & |
| 286 |
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mpi_comm_world,mpi_err) |
| 287 |
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if (mpi_err /= 0) then |
| 288 |
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call error("MPI_START_INFO","Error sending nrow") |
| 289 |
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endif |
| 290 |
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endif |
| 291 |
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endif |
| 292 |
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| 293 |
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| 294 |
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call mpi_barrier(mpi_comm_world,mpi_err) |
| 295 |
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| 296 |
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!! Now do the columns |
| 297 |
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| 298 |
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| 299 |
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| 300 |
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if (node == 0) then |
| 301 |
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call info('SETUP_PARALLEL_MPI',"Column Particles...") |
| 302 |
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write(msg,'(a7,i3,a10,i5,a6)') "Column ", 0," Contains ", ncol & |
| 303 |
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," Atoms" |
| 304 |
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call info('SETUP_PARALLEL_MPI',msg) |
| 305 |
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do processor = 1, number_of_cols - 1 |
| 306 |
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call mpi_recv(this_cols_atoms, 1, mpi_integer, MPI_ANY_SOURCE,12, & |
| 307 |
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mpi_comm_world,istatus,mpi_err) |
| 308 |
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write(msg,'(a7,i3,a10,i5,a6)') "Column ", processor ," Contains ",this_cols_atoms & |
| 309 |
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," Atoms" |
| 310 |
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call info('SETUP_PARALLEL_MPI',trim(msg)) |
| 311 |
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end do |
| 312 |
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else |
| 313 |
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if (my_column_rank == 0) then |
| 314 |
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call mpi_send(ncol,1,mpi_integer,0,12, & |
| 315 |
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mpi_comm_world,mpi_err) |
| 316 |
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if (mpi_err /= 0) then |
| 317 |
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call error("MPI_START_INFO","Error sending ncol") |
| 318 |
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endif |
| 319 |
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endif |
| 320 |
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end if |
| 321 |
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| 322 |
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call mpi_barrier(mpi_comm_world,mpi_err) |
| 323 |
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| 324 |
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end subroutine mpi_start_info |
| 325 |
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#endif |
| 326 |
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| 327 |
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subroutine error(routine, error_msg, code) |
| 328 |
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| 329 |
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! message arguments |
| 330 |
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character(len=*), intent(in) :: routine, error_msg |
| 331 |
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! optional arguments |
| 332 |
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integer, intent(in), optional :: code |
| 333 |
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! local scalar |
| 334 |
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| 335 |
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integer :: len_msg |
| 336 |
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integer :: len_routine |
| 337 |
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| 338 |
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len_msg = len_trim( error_msg ) |
| 339 |
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len_routine = len_trim( routine ) |
| 340 |
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| 341 |
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#ifdef MPI |
| 342 |
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if (node == 0) then |
| 343 |
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#endif |
| 344 |
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write(unit = error_unit,fmt="(/A)") "# ERROR in(" // & |
| 345 |
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routine(1:len_routine) // "):" |
| 346 |
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write(unit = error_unit,fmt = "(A)") error_msg(1:len_msg) |
| 347 |
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| 348 |
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if (present (code) ) & |
| 349 |
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write(unit = error_unit,fmt = "(A,I6)") "Error code = ", code |
| 350 |
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#ifdef MPI |
| 351 |
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endif |
| 352 |
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call mpi_finalize(mpi_err) |
| 353 |
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if (node == 0) & |
| 354 |
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#endif |
| 355 |
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write(unit = error_unit,fmt = "(/A)") "Program halted" |
| 356 |
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stop |
| 357 |
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| 358 |
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end subroutine error |
| 359 |
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| 360 |
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subroutine warning(routine, message) |
| 361 |
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| 362 |
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character(len=*), intent(in) :: routine |
| 363 |
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character(len=*), intent(in) :: message |
| 364 |
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| 365 |
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integer :: len_msg |
| 366 |
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integer :: len_routine |
| 367 |
|
|
|
| 368 |
|
|
len_msg = len_trim( message ) |
| 369 |
|
|
len_routine = len_trim( routine ) |
| 370 |
|
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|
| 371 |
|
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|
| 372 |
|
|
#ifdef MPI |
| 373 |
|
|
if (node == 0) then |
| 374 |
|
|
#endif |
| 375 |
|
|
write(unit = error_unit,fmt="(/A)") "# Warning in(" // & |
| 376 |
|
|
routine(1:len_routine) // "):" |
| 377 |
|
|
write(unit = error_unit,fmt = "(A)") message(1:len_msg) |
| 378 |
|
|
|
| 379 |
|
|
#ifdef MPI |
| 380 |
|
|
endif |
| 381 |
|
|
#endif |
| 382 |
|
|
end subroutine warning |
| 383 |
|
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|
| 384 |
|
|
subroutine info(routine, message) |
| 385 |
|
|
character(len=*), intent(in) :: routine |
| 386 |
|
|
character(len=*), intent(in) :: message |
| 387 |
|
|
|
| 388 |
|
|
integer :: len_msg |
| 389 |
|
|
integer :: len_routine |
| 390 |
|
|
logical :: write_me |
| 391 |
|
|
|
| 392 |
|
|
len_msg = len_trim( message ) |
| 393 |
|
|
len_routine = len_trim( routine ) |
| 394 |
|
|
|
| 395 |
|
|
#ifdef MPI |
| 396 |
|
|
if (node == 0) then |
| 397 |
|
|
#endif |
| 398 |
|
|
write(unit = output_unit,fmt="(/A)") "# INFO(" & |
| 399 |
|
|
// routine(1:len_routine) // "): " // message(1:len_msg) |
| 400 |
|
|
|
| 401 |
|
|
inquire(file=info_file,opened=write_me) |
| 402 |
|
|
if(write_me) then |
| 403 |
|
|
call dump_info(routine,message) |
| 404 |
|
|
end if |
| 405 |
|
|
|
| 406 |
|
|
#ifdef MPI |
| 407 |
|
|
endif |
| 408 |
|
|
#endif |
| 409 |
|
|
end subroutine info |
| 410 |
|
|
|
| 411 |
|
|
end module status |
| 412 |
|
|
|
| 413 |
|
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|
| 414 |
|
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|
