source/unres/src-HCD-5D/timing.F

   1 C $Date: 1994/10/05 16:41:52 $
   2 C $Revision: 2.2 $
   3 C
   4 C
   5 C
   6       subroutine set_timers
   7 c
   8       implicit none
   9       double precision tcpu
  10       include 'COMMON.TIME1'
  11 #ifdef MP
  12       include 'mpif.h'
  13 #endif
  14 C Diminish the assigned time limit a little so that there is some time to
  15 C end a batch job
  16 c     timlim=batime-150.0
  17 C Calculate the initial time, if it is not zero (e.g. for the SUN).
  18       stime=tcpu()
  19 #ifdef MPI
  20       walltime=MPI_WTIME()
  21       time_reduce=0.0d0
  22       time_allreduce=0.0d0
  23       time_bcast=0.0d0
  24       time_gather=0.0d0
  25       time_sendrecv=0.0d0
  26       time_scatter=0.0d0
  27       time_scatter_fmat=0.0d0
  28       time_scatter_ginv=0.0d0
  29       time_scatter_fmatmult=0.0d0
  30       time_scatter_ginvmult=0.0d0
  31       time_barrier_e=0.0d0
  32       time_barrier_g=0.0d0
  33       time_enecalc=0.0d0
  34       time_sumene=0.0d0
  35       time_lagrangian=0.0d0
  36       time_sumgradient=0.0d0
  37       time_intcartderiv=0.0d0
  38       time_inttocart=0.0d0
  39       time_ginvmult=0.0d0
  40       time_fricmatmult=0.0d0
  41       time_cartgrad=0.0d0
  42       time_bcastc=0.0d0
  43       time_bcast7=0.0d0
  44       time_bcastw=0.0d0
  45       time_intfcart=0.0d0
  46       time_vec=0.0d0
  47       time_mat=0.0d0
  48       time_fric=0.0d0
  49       time_stoch=0.0d0
  50       time_fricmatmult=0.0d0
  51       time_fsample=0.0d0
  52       time_SAXS=0.0d0
  53       time_list=0.0d0
  54       time_evdw=0.0d0
  55       time_evdw_short=0.0d0
  56       time_evdw_long=0.0d0
  57       time_eelec=0.0d0
  58       time_eelec_short=0.0d0
  59       time_eelec_long=0.0d0
  60       time_escp=0.0d0
  61       time_escp_short=0.0d0
  62       time_escp_long=0.0d0
  63       time_escpsetup=0.0d0
  64       time_escpcalc=0.0d0
  65 #endif
  66 cd    print *,' in SET_TIMERS stime=',stime
  67       return
  68       end
  69 C------------------------------------------------------------------------------
  70       logical function stopx(nf)
  71 C This function returns .true. if one of the following reasons to exit SUMSL
  72 C occurs. The "reason" code is stored in WHATSUP passed thru a COMMON block:
  73 C
  74 C... WHATSUP = 0 - go on, no reason to stop. Stopx will return .false.
  75 C...           1 - Time up in current node;
  76 C...           2 - STOP signal was received from another node because the
  77 C...               node's task was accomplished (parallel only);
  78 C...          -1 - STOP signal was received from another node because of error;
  79 C...          -2 - STOP signal was received from another node, because
  80 C...               the node's time was up.
  81       implicit none
  82       include 'DIMENSIONS'
  83       integer nf
  84       logical ovrtim
  85 #ifdef MP
  86       include 'mpif.h'
  87       include 'COMMON.INFO'
  88 #endif
  89       include 'COMMON.IOUNITS'
  90       include 'COMMON.TIME1'
  91       integer Kwita
  92
  93 cd    print *,'Processor',MyID,' NF=',nf
  94 #ifndef MPI
  95       if (ovrtim()) then
  96 C Finish if time is up.
  97          stopx = .true.
  98          WhatsUp=1
  99 #ifdef MPL
 100       else if (mod(nf,100).eq.0) then
 101 C Other processors might have finished. Check this every 100th function
 102 C evaluation.
 103 C Master checks if any other processor has sent accepted conformation(s) to it.
 104          if (MyID.ne.MasterID) call receive_mcm_info
 105          if (MyID.eq.MasterID) call receive_conf
 106 cd       print *,'Processor ',MyID,' is checking STOP: nf=',nf
 107          call recv_stop_sig(Kwita)
 108          if (Kwita.eq.-1) then
 109            write (iout,'(a,i4,a,i5)') 'Processor',
 110      &     MyID,' has received STOP signal in STOPX; NF=',nf
 111            write (*,'(a,i4,a,i5)') 'Processor',
 112      &     MyID,' has received STOP signal in STOPX; NF=',nf
 113            stopx=.true.
 114            WhatsUp=2
 115          elseif (Kwita.eq.-2) then
 116            write (iout,*)
 117      &    'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
 118            write (*,*)
 119      &    'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
 120            WhatsUp=-2
 121            stopx=.true.
 122          else if (Kwita.eq.-3) then
 123            write (iout,*)
 124      &    'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
 125            write (*,*)
 126      &    'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
 127            WhatsUp=-1
 128            stopx=.true.
 129          else
 130            stopx=.false.
 131            WhatsUp=0
 132          endif
 133 #endif
 134       else
 135          stopx = .false.
 136          WhatsUp=0
 137       endif
 138 #else
 139       stopx=.false.
 140 #endif
 141
 142 #ifdef OSF
 143 c Check for FOUND_NAN flag
 144       if (FOUND_NAN) then
 145         write(iout,*)"   ***   stopx : Found a NaN"
 146         stopx=.true.
 147       endif
 148 #endif
 149
 150       return
 151       end
 152 C--------------------------------------------------------------------------
 153       logical function ovrtim()
 154       implicit none
 155       include 'DIMENSIONS'
 156       include 'COMMON.IOUNITS'
 157       include 'COMMON.TIME1'
 158       real*8 tcpu,curtim
 159 #ifdef MPI
 160       include "mpif.h"
 161       curtim = MPI_Wtime()-walltime
 162 #else
 163       curtim= tcpu()
 164 #endif
 165 C  curtim is the current time in seconds.
 166 c      write (iout,*) "curtim",curtim," timlim",timlim," safety",safety
 167       if (curtim .ge. timlim - safety) then
 168         write (iout,'(a,f10.2,a,f10.2,a,f10.2,a)')
 169      &  "***************** Elapsed time (",curtim,
 170      &  " s) is within the safety limit (",safety,
 171      &  " s) of the allocated time (",timlim," s). Terminating."
 172         ovrtim=.true.
 173       else
 174         ovrtim=.false.
 175       endif
 176       return
 177       end
 178 **************************************************************************
 179       double precision function tcpu()
 180       implicit none
 181       include 'COMMON.TIME1'
 182       double precision seconds
 183 #ifdef ES9000
 184 ****************************
 185 C Next definition for EAGLE (ibm-es9000)
 186       real*8 micseconds
 187       integer rcode
 188       tcpu=cputime(micseconds,rcode)
 189       tcpu=(micseconds/1.0E6) - stime
 190 ****************************
 191 #endif
 192 #ifdef SUN
 193 ****************************
 194 C Next definitions for sun
 195       REAL*8  ECPU,ETIME,ETCPU
 196       dimension tarray(2)
 197       tcpu=etime(tarray)
 198       tcpu=tarray(1)
 199 ****************************
 200 #endif
 201 #ifdef KSR
 202 ****************************
 203 C Next definitions for ksr
 204 C this function uses the ksr timer ALL_SECONDS from the PMON library to
 205 C return the elapsed time in seconds
 206       tcpu= all_seconds() - stime
 207 ****************************
 208 #endif
 209 #ifdef SGI
 210 ****************************
 211 C Next definitions for sgi
 212       real timar(2), etime
 213       seconds = etime(timar)
 214 Cd    print *,'seconds=',seconds,' stime=',stime
 215 C      usrsec = timar(1)
 216 C      syssec = timar(2)
 217       tcpu=seconds - stime
 218 ****************************
 219 #endif
 220
 221 #ifdef LINUX
 222 ****************************
 223 C Next definitions for sgi
 224       real timar(2), etime
 225       seconds = etime(timar)
 226 Cd    print *,'seconds=',seconds,' stime=',stime
 227 C      usrsec = timar(1)
 228 C      syssec = timar(2)
 229       tcpu=seconds - stime
 230 ****************************
 231 #endif
 232
 233
 234 #ifdef CRAY
 235 ****************************
 236 C Next definitions for Cray
 237 C     call date(curdat)
 238 C     curdat=curdat(1:9)
 239 C     call clock(curtim)
 240 C     curtim=curtim(1:8)
 241       cpusec = second()
 242       tcpu=cpusec - stime
 243 ****************************
 244 #endif
 245 #ifdef AIX
 246 ****************************
 247 C Next definitions for RS6000
 248        integer*4 i1,mclock
 249        i1 = mclock()
 250        tcpu = (i1+0.0D0)/100.0D0
 251 #endif
 252 #ifdef WINPGI
 253 ****************************
 254 c next definitions for windows NT Digital fortran
 255        real time_real
 256        call cpu_time(time_real)
 257        tcpu = time_real
 258 #endif
 259 #ifdef WINIFL
 260 ****************************
 261 c next definitions for windows NT Digital fortran
 262        real time_real
 263        call cpu_time(time_real)
 264        tcpu = time_real
 265 #endif
 266
 267       return
 268       end
 269 C---------------------------------------------------------------------------
 270       subroutine dajczas(rntime,hrtime,mintime,sectime)
 271       implicit none
 272       include 'COMMON.IOUNITS'
 273       real*8 rntime,hrtime,mintime,sectime
 274       integer ihr,imn,isc
 275       hrtime=rntime/3600.0D0
 276       hrtime=dint(hrtime)
 277       mintime=dint((rntime-3600.0D0*hrtime)/60.0D0)
 278       sectime=dint((rntime-3600.0D0*hrtime-60.0D0*mintime)+0.5D0)
 279       if (sectime.eq.60.0D0) then
 280         sectime=0.0D0
 281         mintime=mintime+1.0D0
 282       endif
 283       ihr=hrtime
 284       imn=mintime
 285       isc=sectime
 286       write (iout,328) ihr,imn,isc
 287   328 FORMAT(//'***** Computation time: ',I4  ,' hours ',I2  ,
 288      1         ' minutes ', I2  ,' seconds *****')
 289       return
 290       end
 291 C---------------------------------------------------------------------------
 292       subroutine print_detailed_timing
 293       implicit none
 294       include 'DIMENSIONS'
 295 #ifdef MPI
 296       include 'mpif.h'
 297       double precision time1
 298 #endif
 299       include 'COMMON.IOUNITS'
 300       include 'COMMON.TIME1'
 301       include 'COMMON.SETUP'
 302       include 'COMMON.MD'
 303 #ifdef MPI
 304       time1=MPI_WTIME()
 305          write (iout,'(80(1h=)/a/(80(1h=)))')
 306      &    "Details of FG communication time"
 307          write (*,'(7(a40,1pe15.5/),40(1h-)/a40,1pe15.5/80(1h=))')
 308      &    "BROADCAST:",time_bcast,"REDUCE:",time_reduce,
 309      &    "GATHER:",time_gather,
 310      &    "SCATTER:",time_scatter,"SENDRECV:",time_sendrecv,
 311      &    "BARRIER ene",time_barrier_e,
 312      &    "BARRIER grad",time_barrier_g,
 313      &    "TOTAL:",
 314      &    time_bcast+time_reduce+time_gather+time_scatter+time_sendrecv
 315          write (*,*) fg_rank,myrank,
 316      &     ': Total wall clock time',time1-walltime,' sec'
 317          write (*,*) "Processor",fg_rank,myrank,
 318      &     ": BROADCAST time",time_bcast," REDUCE time",
 319      &      time_reduce," GATHER time",time_gather," SCATTER time",
 320      &      time_scatter,
 321      &     " SCATTER fmatmult",time_scatter_fmatmult,
 322      &     " SCATTER ginvmult",time_scatter_ginvmult,
 323      &     " SCATTER fmat",time_scatter_fmat,
 324      &     " SCATTER ginv",time_scatter_ginv,
 325      &      " SENDRECV",time_sendrecv,
 326      &      " BARRIER ene",time_barrier_e,
 327      &      " BARRIER GRAD",time_barrier_g,
 328      &      " BCAST7",time_bcast7," BCASTC",time_bcastc,
 329      &      " BCASTW",time_bcastw," ALLREDUCE",time_allreduce,
 330      &      " TOTAL",
 331      &      time_bcast+time_reduce+time_gather+time_scatter+
 332      &      time_sendrecv+time_barrier_g+time_barrier_e+time_bcastc
 333          write (*,*) "Processor",fg_rank,myrank," enecalc",time_enecalc
 334 #ifdef TIMING_ENE
 335          if (RESPA) then
 336            write (*,*) "Processor",fg_rank,myrank," evdw_long",
 337      &       time_evdw_long
 338            write (*,*) "Processor",fg_rank,myrank," evdw_short",
 339      &       time_evdw_short
 340            write (*,*) "Processor",fg_rank,myrank," eelec_long",
 341      &       time_eelec_long
 342            write (*,*) "Processor",fg_rank,myrank," eelec_short",
 343      &       time_eelec_short
 344            write (*,*) "Processor",fg_rank,myrank," escp_long",
 345      &       time_escp_long
 346            write (*,*) "Processor",fg_rank,myrank," escp_short",
 347      &       time_escp_short
 348          else
 349            write (*,*) "Processor",fg_rank,myrank," evdw",time_evdw
 350            write (*,*) "Processor",fg_rank,myrank," eelec",time_eelec
 351            write (*,*) "Processor",fg_rank,myrank," escp",time_escp
 352            write (*,*) "Processor",fg_rank,myrank," escpsetup",
 353      &      time_escpsetup
 354            write (*,*) "Processor",fg_rank,myrank," escpcalc",
 355      &      time_escpcalc
 356          endif
 357 #endif
 358          write (*,*) "Processor",fg_rank,myrank," sumene",time_sumene
 359          write (*,*) "Processor",fg_rank,myrank," intfromcart",
 360      &     time_intfcart
 361          write (*,*) "Processor",fg_rank,myrank," vecandderiv",
 362      &     time_vec
 363          write (*,*) "Processor",fg_rank,myrank," setmatrices",
 364      &     time_mat
 365          write (*,*) "Processor",fg_rank,myrank," ginvmult",
 366      &     time_ginvmult
 367          write (*,*) "Processor",fg_rank,myrank," fricmatmult",
 368      &     time_fricmatmult
 369          write (*,*) "Processor",fg_rank,myrank," inttocart",
 370      &     time_inttocart
 371          write (*,*) "Processor",fg_rank,myrank," sumgradient",
 372      &     time_sumgradient
 373          write (*,*) "Processor",fg_rank,myrank," intcartderiv",
 374      &     time_intcartderiv
 375          if (fg_rank.eq.0) then
 376            write (*,*) "Processor",fg_rank,myrank," lagrangian",
 377      &       time_lagrangian
 378            write (*,*) "Processor",fg_rank,myrank," cartgrad",
 379      &       time_cartgrad
 380          endif
 381          write (*,*) "Processor",fg_rank,myrank," SAXS",time_SAXS
 382 #else
 383          write (*,*) "enecalc",time_enecalc
 384          write (*,*) "sumene",time_sumene
 385          write (*,*) "intfromcart",time_intfcart
 386          write (*,*) "vecandderiv",time_vec
 387          write (*,*) "setmatrices",time_mat
 388          write (*,*) "ginvmult",time_ginvmult
 389          write (*,*) "fricmatmult",time_fricmatmult
 390          write (*,*) "inttocart",time_inttocart
 391          write (*,*) "sumgradient",time_sumgradient
 392          write (*,*) "intcartderiv",time_intcartderiv
 393          write (*,*) "lagrangian",time_lagrangian
 394          write (*,*) "cartgrad",time_cartgrad
 395          write (*,*) "SAXS",time_SAXS
 396 #endif
 397       return
 398       end