source/unres/src_MD/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 #endif
  53 cd    print *,' in SET_TIMERS stime=',stime
  54       return
  55       end
  56 C------------------------------------------------------------------------------
  57       logical function stopx(nf)
  58 C This function returns .true. if one of the following reasons to exit SUMSL
  59 C occurs. The "reason" code is stored in WHATSUP passed thru a COMMON block:
  60 C
  61 C... WHATSUP = 0 - go on, no reason to stop. Stopx will return .false.
  62 C...           1 - Time up in current node;
  63 C...           2 - STOP signal was received from another node because the
  64 C...               node's task was accomplished (parallel only);
  65 C...          -1 - STOP signal was received from another node because of error;
  66 C...          -2 - STOP signal was received from another node, because
  67 C...               the node's time was up.
  68       implicit real*8 (a-h,o-z)
  69       include 'DIMENSIONS'
  70       integer nf
  71       logical ovrtim
  72 #ifdef MP
  73       include 'mpif.h'
  74       include 'COMMON.INFO'
  75 #endif
  76       include 'COMMON.IOUNITS'
  77       include 'COMMON.TIME1'
  78       integer Kwita
  79
  80 cd    print *,'Processor',MyID,' NF=',nf
  81 #ifndef MPI
  82       if (ovrtim()) then
  83 C Finish if time is up.
  84          stopx = .true.
  85          WhatsUp=1
  86 #ifdef MPL
  87       else if (mod(nf,100).eq.0) then
  88 C Other processors might have finished. Check this every 100th function
  89 C evaluation.
  90 C Master checks if any other processor has sent accepted conformation(s) to it.
  91          if (MyID.ne.MasterID) call receive_mcm_info
  92          if (MyID.eq.MasterID) call receive_conf
  93 cd       print *,'Processor ',MyID,' is checking STOP: nf=',nf
  94          call recv_stop_sig(Kwita)
  95          if (Kwita.eq.-1) then
  96            write (iout,'(a,i4,a,i5)') 'Processor',
  97      &     MyID,' has received STOP signal in STOPX; NF=',nf
  98            write (*,'(a,i4,a,i5)') 'Processor',
  99      &     MyID,' has received STOP signal in STOPX; NF=',nf
 100            stopx=.true.
 101            WhatsUp=2
 102          elseif (Kwita.eq.-2) then
 103            write (iout,*)
 104      &    'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
 105            write (*,*)
 106      &    'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
 107            WhatsUp=-2
 108            stopx=.true.
 109          else if (Kwita.eq.-3) then
 110            write (iout,*)
 111      &    'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
 112            write (*,*)
 113      &    'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
 114            WhatsUp=-1
 115            stopx=.true.
 116          else
 117            stopx=.false.
 118            WhatsUp=0
 119          endif
 120 #endif
 121       else
 122          stopx = .false.
 123          WhatsUp=0
 124       endif
 125 #else
 126       stopx=.false.
 127 #endif
 128
 129 #ifdef OSF
 130 c Check for FOUND_NAN flag
 131       if (FOUND_NAN) then
 132         write(iout,*)"   ***   stopx : Found a NaN"
 133         stopx=.true.
 134       endif
 135 #endif
 136
 137       return
 138       end
 139 C--------------------------------------------------------------------------
 140       logical function ovrtim()
 141       include 'DIMENSIONS'
 142       include 'COMMON.IOUNITS'
 143       include 'COMMON.TIME1'
 144       include 'COMMON.SETUP'
 145       include 'COMMON.CONTROL'
 146       real*8 tcpu
 147 #ifdef MPI
 148       include "mpif.h"
 149       curtim = MPI_Wtime()-walltime
 150 #else
 151       curtim= tcpu()
 152 #endif
 153 C  curtim is the current time in seconds.
 154 c      write (iout,*) "curtim",curtim," timlim",timlim," safety",safety
 155       if (curtim .ge. timlim - safety) then
 156        if (me.eq.king .or. .not. out1file)
 157      &   write (iout,'(a,f10.2,a,f10.2,a,f10.2,a)')
 158      &  "***************** Elapsed time (",curtim,
 159      &  " s) is within the safety limit (",safety,
 160      &  " s) of the allocated time (",timlim," s). Terminating."
 161         ovrtim=.true.
 162       else
 163         ovrtim=.false.
 164       endif
 165       return
 166       end
 167 **************************************************************************
 168       double precision function tcpu()
 169       include 'COMMON.TIME1'
 170 #ifdef ES9000
 171 ****************************
 172 C Next definition for EAGLE (ibm-es9000)
 173       real*8 micseconds
 174       integer rcode
 175       tcpu=cputime(micseconds,rcode)
 176       tcpu=(micseconds/1.0E6) - stime
 177 ****************************
 178 #endif
 179 #ifdef SUN
 180 ****************************
 181 C Next definitions for sun
 182       REAL*8  ECPU,ETIME,ETCPU
 183       dimension tarray(2)
 184       tcpu=etime(tarray)
 185       tcpu=tarray(1)
 186 ****************************
 187 #endif
 188 #ifdef KSR
 189 ****************************
 190 C Next definitions for ksr
 191 C this function uses the ksr timer ALL_SECONDS from the PMON library to
 192 C return the elapsed time in seconds
 193       tcpu= all_seconds() - stime
 194 ****************************
 195 #endif
 196 #ifdef SGI
 197 ****************************
 198 C Next definitions for sgi
 199       real timar(2), etime
 200       seconds = etime(timar)
 201 Cd    print *,'seconds=',seconds,' stime=',stime
 202 C      usrsec = timar(1)
 203 C      syssec = timar(2)
 204       tcpu=seconds - stime
 205 ****************************
 206 #endif
 207
 208 #ifdef LINUX
 209 ****************************
 210 C Next definitions for sgi
 211       real timar(2), etime
 212       seconds = etime(timar)
 213 Cd    print *,'seconds=',seconds,' stime=',stime
 214 C      usrsec = timar(1)
 215 C      syssec = timar(2)
 216       tcpu=seconds - stime
 217 ****************************
 218 #endif
 219
 220
 221 #ifdef CRAY
 222 ****************************
 223 C Next definitions for Cray
 224 C     call date(curdat)
 225 C     curdat=curdat(1:9)
 226 C     call clock(curtim)
 227 C     curtim=curtim(1:8)
 228       cpusec = second()
 229       tcpu=cpusec - stime
 230 ****************************
 231 #endif
 232 #ifdef AIX
 233 ****************************
 234 C Next definitions for RS6000
 235        integer*4 i1,mclock
 236        i1 = mclock()
 237        tcpu = (i1+0.0D0)/100.0D0
 238 #endif
 239 #ifdef WINPGI
 240 ****************************
 241 c next definitions for windows NT Digital fortran
 242        real time_real
 243        call cpu_time(time_real)
 244        tcpu = time_real
 245 #endif
 246 #ifdef WINIFL
 247 ****************************
 248 c next definitions for windows NT Digital fortran
 249        real time_real
 250        call cpu_time(time_real)
 251        tcpu = time_real
 252 #endif
 253
 254       return
 255       end
 256 C---------------------------------------------------------------------------
 257       subroutine dajczas(rntime,hrtime,mintime,sectime)
 258       include 'COMMON.IOUNITS'
 259       real*8 rntime,hrtime,mintime,sectime
 260       hrtime=rntime/3600.0D0
 261       hrtime=aint(hrtime)
 262       mintime=aint((rntime-3600.0D0*hrtime)/60.0D0)
 263       sectime=aint((rntime-3600.0D0*hrtime-60.0D0*mintime)+0.5D0)
 264       if (sectime.eq.60.0D0) then
 265         sectime=0.0D0
 266         mintime=mintime+1.0D0
 267       endif
 268       ihr=hrtime
 269       imn=mintime
 270       isc=sectime
 271       write (iout,328) ihr,imn,isc
 272   328 FORMAT(//'***** Computation time: ',I4  ,' hours ',I2  ,
 273      1         ' minutes ', I2  ,' seconds *****')
 274       return
 275       end
 276 C---------------------------------------------------------------------------
 277       subroutine print_detailed_timing
 278       implicit real*8 (a-h,o-z)
 279       include 'DIMENSIONS'
 280 #ifdef MPI
 281       include 'mpif.h'
 282 #endif
 283       include 'COMMON.IOUNITS'
 284       include 'COMMON.TIME1'
 285       include 'COMMON.SETUP'
 286 #ifdef MPI
 287       time1=MPI_WTIME()
 288          write (iout,'(80(1h=)/a/(80(1h=)))')
 289      &    "Details of FG communication time"
 290          write (*,'(7(a40,1pe15.5/),40(1h-)/a40,1pe15.5/80(1h=))')
 291      &    "BROADCAST:",time_bcast,"REDUCE:",time_reduce,
 292      &    "GATHER:",time_gather,
 293      &    "SCATTER:",time_scatter,"SENDRECV:",time_sendrecv,
 294      &    "BARRIER ene",time_barrier_e,
 295      &    "BARRIER grad",time_barrier_g,
 296      &    "TOTAL:",
 297      &    time_bcast+time_reduce+time_gather+time_scatter+time_sendrecv
 298          write (*,*) fg_rank,myrank,
 299      &     ': Total wall clock time',time1-walltime,' sec'
 300          write (*,*) "Processor",fg_rank,myrank,
 301      &     ": BROADCAST time",time_bcast," REDUCE time",
 302      &      time_reduce," GATHER time",time_gather," SCATTER time",
 303      &      time_scatter,
 304      &     " SCATTER fmatmult",time_scatter_fmatmult,
 305      &     " SCATTER ginvmult",time_scatter_ginvmult,
 306      &     " SCATTER fmat",time_scatter_fmat,
 307      &     " SCATTER ginv",time_scatter_ginv,
 308      &      " SENDRECV",time_sendrecv,
 309      &      " BARRIER ene",time_barrier_e,
 310      &      " BARRIER GRAD",time_barrier_g,
 311      &      " BCAST7",time_bcast7," BCASTC",time_bcastc,
 312      &      " BCASTW",time_bcastw," ALLREDUCE",time_allreduce,
 313      &      " TOTAL",
 314      &      time_bcast+time_reduce+time_gather+time_scatter+
 315      &      time_sendrecv+time_barrier+time_bcastc
 316 #else
 317       time1=tcpu()
 318 #endif
 319          write (*,*) "Processor",fg_rank,myrank," enecalc",time_enecalc
 320          write (*,*) "Processor",fg_rank,myrank," sumene",time_sumene
 321          write (*,*) "Processor",fg_rank,myrank," intfromcart",
 322      &     time_intfcart
 323          write (*,*) "Processor",fg_rank,myrank," vecandderiv",
 324      &     time_vec
 325          write (*,*) "Processor",fg_rank,myrank," setmatrices",
 326      &     time_mat
 327          write (*,*) "Processor",fg_rank,myrank," ginvmult",
 328      &     time_ginvmult
 329          write (*,*) "Processor",fg_rank,myrank," fricmatmult",
 330      &     time_fricmatmult
 331          write (*,*) "Processor",fg_rank,myrank," inttocart",
 332      &     time_inttocart
 333          write (*,*) "Processor",fg_rank,myrank," sumgradient",
 334      &     time_sumgradient
 335          write (*,*) "Processor",fg_rank,myrank," intcartderiv",
 336      &     time_intcartderiv
 337          if (fg_rank.eq.0) then
 338            write (*,*) "Processor",fg_rank,myrank," lagrangian",
 339      &       time_lagrangian
 340            write (*,*) "Processor",fg_rank,myrank," cartgrad",
 341      &       time_cartgrad
 342          endif
 343       return
 344       end