| 1 |
module status |
| 2 |
use file_units, ONLY : next_unit |
| 3 |
use io_units, ONLY : input_unit,error_unit,output_unit |
| 4 |
use definitions, ONLY : DP, machdep_lnblnk |
| 5 |
use parameter, ONLY : file_prefix,paramfile,command,force_field,target_temp, & |
| 6 |
run_time,dt,skin_thickness,therm_variance,check_temp_steps,newtons_thrd |
| 7 |
use simulation, ONLY : force_time,comm_time |
| 8 |
#ifdef MPI |
| 9 |
use mpi_module |
| 10 |
#endif |
| 11 |
IMPLICIT NONE |
| 12 |
PRIVATE |
| 13 |
|
| 14 |
public :: dump_info |
| 15 |
public :: init_info |
| 16 |
public :: start_info |
| 17 |
public :: end_info |
| 18 |
public :: error |
| 19 |
public :: info |
| 20 |
public :: warning |
| 21 |
#ifdef MPI |
| 22 |
public :: mpi_start_info |
| 23 |
#endif |
| 24 |
|
| 25 |
|
| 26 |
|
| 27 |
integer :: info_unit |
| 28 |
character(len=80) :: info_file |
| 29 |
|
| 30 |
|
| 31 |
|
| 32 |
contains |
| 33 |
|
| 34 |
subroutine init_info(this_error) |
| 35 |
character(len=80) :: msg |
| 36 |
integer :: err |
| 37 |
integer, intent(out),optional :: this_error |
| 38 |
|
| 39 |
! . Check that we are node 0 if we are trying to do io |
| 40 |
#ifdef MPI |
| 41 |
if ( node /= 0 ) then |
| 42 |
return |
| 43 |
endif |
| 44 |
#endif |
| 45 |
info_file = file_prefix(1:machdep_lnblnk(file_prefix)) // '.info' |
| 46 |
info_unit = next_unit() |
| 47 |
open(file=info_file, unit=info_unit, status='replace', iostat= err, & |
| 48 |
action='write') |
| 49 |
if (err > 0) then |
| 50 |
write(error_unit,*) "Error opening info file", trim(info_file) |
| 51 |
if (present(this_error)) this_error = -1 |
| 52 |
end if |
| 53 |
write(output_unit,*) 'Info will be in: ', trim(info_file) |
| 54 |
|
| 55 |
end subroutine init_info |
| 56 |
|
| 57 |
subroutine dump_info(routine, error_msg) |
| 58 |
use definitions, ONLY : machdep_flush |
| 59 |
character(len=*), intent(in) :: routine, error_msg |
| 60 |
logical :: write_me |
| 61 |
integer :: len_msg |
| 62 |
integer :: len_routine |
| 63 |
len_msg = len_trim( error_msg ) |
| 64 |
len_routine = len_trim( routine ) |
| 65 |
|
| 66 |
#ifdef MPI |
| 67 |
if (node == 0) then |
| 68 |
#endif |
| 69 |
|
| 70 |
|
| 71 |
|
| 72 |
!! test to see if info_unit was opened, if it wasn't don't do |
| 73 |
!! anything stupid like trying to write to it. |
| 74 |
inquire(file=info_file,opened=write_me) |
| 75 |
if(write_me) then |
| 76 |
write(unit = info_unit,fmt="(/A)") "# INFO(" & |
| 77 |
// routine(1:len_routine) // "): " // error_msg(1:len_msg) |
| 78 |
call machdep_flush(info_unit) |
| 79 |
endif |
| 80 |
|
| 81 |
#ifdef MPI |
| 82 |
endif |
| 83 |
#endif |
| 84 |
end subroutine dump_info |
| 85 |
|
| 86 |
|
| 87 |
|
| 88 |
|
| 89 |
subroutine start_info(prog_name) |
| 90 |
use definitions, ONLY : clock, date, hostnam |
| 91 |
integer :: error_stat |
| 92 |
|
| 93 |
character(len=*), intent(in) :: prog_name |
| 94 |
|
| 95 |
character(len=30) :: my_name |
| 96 |
character(len=120) :: msg |
| 97 |
character(len=9) :: datestr |
| 98 |
character(len=8) :: clockstr |
| 99 |
#ifdef MPI |
| 100 |
integer :: my_name_length |
| 101 |
integer :: msg_size |
| 102 |
integer :: processor |
| 103 |
integer, dimension(mpi_status_size) :: istatus |
| 104 |
character(len=120) :: send_buffer |
| 105 |
character(len=120) :: recv_buffer |
| 106 |
|
| 107 |
#endif |
| 108 |
|
| 109 |
#ifndef MPI |
| 110 |
! get info |
| 111 |
call date(datestr) |
| 112 |
clockstr = clock() |
| 113 |
error_stat = hostnam(my_name) |
| 114 |
my_name = trim(my_name) |
| 115 |
|
| 116 |
write(msg,*) "Progam ", prog_name |
| 117 |
call info("PROGRAM_INFO",msg) |
| 118 |
write(msg,*) "Started ", datestr,clockstr, "on host ", my_name |
| 119 |
call info("PROGRAM_INFO",msg) |
| 120 |
|
| 121 |
#else |
| 122 |
call MPI_GET_PROCESSOR_NAME(my_name, my_name_length,mpi_err) |
| 123 |
|
| 124 |
my_name = trim(my_name) |
| 125 |
|
| 126 |
write(send_buffer,"(a6,i3,a4,i3,a4,a30,a9)") & |
| 127 |
" Node ", node, " of ", nprocs, " on ", my_name, " is alive" |
| 128 |
msg_size = len(send_buffer) |
| 129 |
|
| 130 |
if (node /= 0 ) then |
| 131 |
call MPI_Send (send_buffer, 120 , MPI_CHARACTER, & |
| 132 |
0, 0, MPI_COMM_WORLD, mpi_err) |
| 133 |
if (mpi_err /= 0) then |
| 134 |
call error("START_INFO","Error sending node name") |
| 135 |
endif |
| 136 |
|
| 137 |
|
| 138 |
else |
| 139 |
call info("PROGRAM_INFO",send_buffer) |
| 140 |
do processor = 1, nprocs - 1 |
| 141 |
call mpi_recv(recv_buffer, 120, mpi_character, processor, 0, & |
| 142 |
mpi_comm_world,istatus,mpi_err) |
| 143 |
if (mpi_err /= 0) then |
| 144 |
call error("START_INFO","Error receiving node name") |
| 145 |
endif |
| 146 |
call info("PROGRAM_INFO", recv_buffer) |
| 147 |
end do |
| 148 |
end if |
| 149 |
|
| 150 |
#endif |
| 151 |
|
| 152 |
#ifdef MPI |
| 153 |
if (node == 0) then |
| 154 |
write(msg,*) "Using MPI interface" |
| 155 |
call info("PROGRAM_INFO",msg) |
| 156 |
#endif |
| 157 |
|
| 158 |
write(msg,*) "The following parameters are being used..." |
| 159 |
call info("PROGRAM_INFO",msg) |
| 160 |
write(msg,'(a18,a52)') 'paramfile = ', paramfile |
| 161 |
call info("PROGRAM_INFO",msg) |
| 162 |
write(msg,'(a18,a52)') 'file_prefix = ', file_prefix |
| 163 |
call info("PROGRAM_INFO",msg) |
| 164 |
write(msg,'(a18,a52)') 'command = ', command |
| 165 |
call info("PROGRAM_INFO",msg) |
| 166 |
write(msg,'(a18,a52)') 'force field = ', force_field |
| 167 |
call info("PROGRAM_INFO",msg) |
| 168 |
write(msg,'(a18,es12.3,a2)') 'target_temp = ', target_temp, & |
| 169 |
' K' |
| 170 |
call info("PROGRAM_INFO",msg) |
| 171 |
write(msg,'(a18,es12.3,a13)') 'run_time = ', run_time, & |
| 172 |
' femtoseconds' |
| 173 |
call info("PROGRAM_INFO",msg) |
| 174 |
write(msg,'(a18,es12.3,a13)') & |
| 175 |
'dt = ', dt , ' femtoseconds' |
| 176 |
call info("PROGRAM_INFO",msg) |
| 177 |
write(msg,'(a18,es12.3,a10)') & |
| 178 |
'skin_thickness = ', skin_thickness, ' angstroms' |
| 179 |
call info("PROGRAM_INFO",msg) |
| 180 |
write(msg,'(a18,es12.3,a2)') & |
| 181 |
'thrm_variance = ', therm_variance, ' K' |
| 182 |
call info("PROGRAM_INFO",msg) |
| 183 |
write(msg,'(a18,i11)') & |
| 184 |
'chcktempsteps = ', check_temp_steps |
| 185 |
call info("PROGRAM_INFO",msg) |
| 186 |
#ifdef MPI |
| 187 |
if (newtons_thrd) then |
| 188 |
write(msg,'(a27)') "MPI using newtons third law" |
| 189 |
call info("PROGRAM_INFO",msg) |
| 190 |
else |
| 191 |
write(msg,'(a38)') "MPI Calculating all pairs explicitly." |
| 192 |
call info("PROGRAM_INFO",msg) |
| 193 |
endif |
| 194 |
endif |
| 195 |
#endif |
| 196 |
|
| 197 |
|
| 198 |
end subroutine start_info |
| 199 |
|
| 200 |
subroutine end_info |
| 201 |
use definitions, ONLY : clock,date |
| 202 |
character(len=9) :: datestr |
| 203 |
character(len=8) :: clockstr |
| 204 |
character(len=80) :: msg |
| 205 |
|
| 206 |
#ifdef MPI |
| 207 |
if (node == 0) then |
| 208 |
#endif |
| 209 |
call date(datestr) |
| 210 |
clockstr = clock() |
| 211 |
write(msg,*) "Finished Calculations on ", datestr,clockstr |
| 212 |
call info("PROGRAM_INFO",msg) |
| 213 |
#ifdef MPI |
| 214 |
endif |
| 215 |
#endif |
| 216 |
#ifndef MPI |
| 217 |
write(msg,*) "Total CPU time spent in force calculation: ", force_time |
| 218 |
call info("PROGRAM_INFO",msg) |
| 219 |
#else |
| 220 |
if (node == 0) then |
| 221 |
write(msg,*) "Total CPU time spent in force calculation: ", force_time |
| 222 |
call info("PROGRAM_INFO",msg) |
| 223 |
write(msg,*) "Total CPU time spent in communication: ", comm_time |
| 224 |
call info("PROGRAM_INFO",msg) |
| 225 |
end if |
| 226 |
|
| 227 |
#endif |
| 228 |
|
| 229 |
|
| 230 |
end subroutine end_info |
| 231 |
|
| 232 |
#ifdef MPI |
| 233 |
subroutine mpi_start_info() |
| 234 |
integer :: my_column_rank |
| 235 |
integer :: my_row_rank |
| 236 |
integer :: i |
| 237 |
integer :: this_rows_atoms |
| 238 |
integer :: this_cols_atoms |
| 239 |
integer :: processor |
| 240 |
integer, dimension(mpi_status_size) :: istatus |
| 241 |
character(Len=80) :: msg |
| 242 |
|
| 243 |
this_rows_atoms = 0 |
| 244 |
this_cols_atoms = 0 |
| 245 |
|
| 246 |
if (node == 0) then |
| 247 |
call info('SETUP_PARALLEL_MPI',"Partitioning of procs: ") |
| 248 |
write(msg,'(a26,i5)') "Number of Rows = ", & |
| 249 |
number_of_rows |
| 250 |
call info('SETUP_PARALLEL_MPI',trim(msg)) |
| 251 |
write(msg,'(a26,i5)') "Number of Columns = ", number_of_cols |
| 252 |
call info('SETUP_PARALLEL_MPI',trim(msg)) |
| 253 |
|
| 254 |
write(msg,'(a26,i5)') "Max Number of Molecules = ", maxmol_local |
| 255 |
call info('SETUP_PARALLEL_MPI',trim(msg)) |
| 256 |
write(msg,'(a26,i5)') "Max Number of Column Atoms = ", max_col |
| 257 |
call info('SETUP_PARALLEL_MPI',trim(msg)) |
| 258 |
write(msg,'(a26,i5)') "Max Number of Row Atoms = ", max_row |
| 259 |
call info('SETUP_PARALLEL_MPI',trim(msg)) |
| 260 |
write(msg,'(a26,i5)') "Max Number of Local Atoms = ", max_local |
| 261 |
call info('SETUP_PARALLEL_MPI',trim(msg)) |
| 262 |
|
| 263 |
call info('SETUP_PARALLEL_MPI',"Particle partitioning: ") |
| 264 |
endif |
| 265 |
|
| 266 |
call mpi_comm_rank(row_comm, my_row_rank,mpi_err) |
| 267 |
call mpi_comm_rank(col_comm, my_column_rank,mpi_err) |
| 268 |
|
| 269 |
!! Handle rows first |
| 270 |
|
| 271 |
if (node == 0) then |
| 272 |
call info('SETUP_PARALLEL_MPI',"Row particles...") |
| 273 |
write(msg,'(a4,i3,a10,i5,a6)') "Row ", 0," Contains ", nrow & |
| 274 |
," Atoms" |
| 275 |
call info('SETUP_PARALLEL_MPI',msg) |
| 276 |
do processor = 1, number_of_rows - 1 |
| 277 |
call mpi_recv(this_rows_atoms, 1, mpi_integer, MPI_ANY_SOURCE,10, & |
| 278 |
mpi_comm_world,istatus,mpi_err) |
| 279 |
write(msg,'(a4,i3,a10,i5,a6)') "Row ", processor," Contains ",this_rows_atoms & |
| 280 |
," Atoms" |
| 281 |
call info('SETUP_PARALLEL_MPI',trim(msg)) |
| 282 |
end do |
| 283 |
else |
| 284 |
if (my_row_rank == 0) then |
| 285 |
call mpi_send(nrow,1,mpi_integer,0,10, & |
| 286 |
mpi_comm_world,mpi_err) |
| 287 |
if (mpi_err /= 0) then |
| 288 |
call error("MPI_START_INFO","Error sending nrow") |
| 289 |
endif |
| 290 |
endif |
| 291 |
endif |
| 292 |
|
| 293 |
|
| 294 |
call mpi_barrier(mpi_comm_world,mpi_err) |
| 295 |
|
| 296 |
!! Now do the columns |
| 297 |
|
| 298 |
|
| 299 |
|
| 300 |
if (node == 0) then |
| 301 |
call info('SETUP_PARALLEL_MPI',"Column Particles...") |
| 302 |
write(msg,'(a7,i3,a10,i5,a6)') "Column ", 0," Contains ", ncol & |
| 303 |
," Atoms" |
| 304 |
call info('SETUP_PARALLEL_MPI',msg) |
| 305 |
do processor = 1, number_of_cols - 1 |
| 306 |
call mpi_recv(this_cols_atoms, 1, mpi_integer, MPI_ANY_SOURCE,12, & |
| 307 |
mpi_comm_world,istatus,mpi_err) |
| 308 |
write(msg,'(a7,i3,a10,i5,a6)') "Column ", processor ," Contains ",this_cols_atoms & |
| 309 |
," Atoms" |
| 310 |
call info('SETUP_PARALLEL_MPI',trim(msg)) |
| 311 |
end do |
| 312 |
else |
| 313 |
if (my_column_rank == 0) then |
| 314 |
call mpi_send(ncol,1,mpi_integer,0,12, & |
| 315 |
mpi_comm_world,mpi_err) |
| 316 |
if (mpi_err /= 0) then |
| 317 |
call error("MPI_START_INFO","Error sending ncol") |
| 318 |
endif |
| 319 |
endif |
| 320 |
end if |
| 321 |
|
| 322 |
call mpi_barrier(mpi_comm_world,mpi_err) |
| 323 |
|
| 324 |
end subroutine mpi_start_info |
| 325 |
#endif |
| 326 |
|
| 327 |
subroutine error(routine, error_msg, code) |
| 328 |
|
| 329 |
! message arguments |
| 330 |
character(len=*), intent(in) :: routine, error_msg |
| 331 |
! optional arguments |
| 332 |
integer, intent(in), optional :: code |
| 333 |
! local scalar |
| 334 |
|
| 335 |
integer :: len_msg |
| 336 |
integer :: len_routine |
| 337 |
|
| 338 |
len_msg = len_trim( error_msg ) |
| 339 |
len_routine = len_trim( routine ) |
| 340 |
|
| 341 |
#ifdef MPI |
| 342 |
if (node == 0) then |
| 343 |
#endif |
| 344 |
write(unit = error_unit,fmt="(/A)") "# ERROR in(" // & |
| 345 |
routine(1:len_routine) // "):" |
| 346 |
write(unit = error_unit,fmt = "(A)") error_msg(1:len_msg) |
| 347 |
|
| 348 |
if (present (code) ) & |
| 349 |
write(unit = error_unit,fmt = "(A,I6)") "Error code = ", code |
| 350 |
#ifdef MPI |
| 351 |
endif |
| 352 |
call mpi_finalize(mpi_err) |
| 353 |
if (node == 0) & |
| 354 |
#endif |
| 355 |
write(unit = error_unit,fmt = "(/A)") "Program halted" |
| 356 |
stop |
| 357 |
|
| 358 |
end subroutine error |
| 359 |
|
| 360 |
subroutine warning(routine, message) |
| 361 |
|
| 362 |
character(len=*), intent(in) :: routine |
| 363 |
character(len=*), intent(in) :: message |
| 364 |
|
| 365 |
integer :: len_msg |
| 366 |
integer :: len_routine |
| 367 |
|
| 368 |
len_msg = len_trim( message ) |
| 369 |
len_routine = len_trim( routine ) |
| 370 |
|
| 371 |
|
| 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 |
|
| 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 |
|
| 414 |
|
