source/unres/src_MD/src/MP.F

   1 #ifdef MPI
   2       subroutine init_task
   3       implicit real*8 (a-h,o-z)
   4       include 'DIMENSIONS'
   5       include 'mpif.h'
   6       include 'COMMON.SETUP'
   7       include 'COMMON.CONTROL'
   8       include 'COMMON.IOUNITS'
   9       logical lprn /.false./
  10 c      real*8 text1 /'group_i '/,text2/'group_f '/,
  11 c     & text3/'initialb'/,text4/'initiale'/,
  12 c     & text5/'openb'/,text6/'opene'/
  13       integer cgtasks(0:max_cg_procs)
  14       character*3 cfgprocs
  15       integer cg_size,fg_size,fg_size1
  16 c  start parallel processing
  17 c      print *,'Initializing MPI'
  18       call mpi_init(ierr)
  19       if (ierr.ne.0) then
  20         print *, ' cannot initialize MPI'
  21         stop
  22       endif
  23 c  determine # of nodes and current node
  24       call MPI_Comm_rank( MPI_COMM_WORLD, me, ierr )
  25       if (ierr.ne.0) then
  26         print *, ' cannot determine rank of all processes'
  27         call MPI_Finalize( MPI_COMM_WORLD, IERR )
  28         stop
  29       endif
  30       call MPI_Comm_size( MPI_Comm_world, nodes, ierr )
  31       if (ierr.ne.0) then
  32         print *, ' cannot determine number of processes'
  33         stop
  34       endif
  35       Nprocs=nodes
  36       MyRank=me
  37 C Determine the number of "fine-grain" tasks
  38       call getenv_loc("FGPROCS",cfgprocs)
  39       read (cfgprocs,'(i3)') nfgtasks
  40       if (nfgtasks.eq.0) nfgtasks=1
  41       call getenv_loc("MAXGSPROCS",cfgprocs)
  42       read (cfgprocs,'(i3)') max_gs_size
  43       if (max_gs_size.eq.0) max_gs_size=2
  44       if (lprn)
  45      &  print *,"Processor",me," nfgtasks",nfgtasks,
  46      & " max_gs_size",max_gs_size
  47       if (nfgtasks.eq.1) then
  48         CG_COMM = MPI_COMM_WORLD
  49         fg_size=1
  50         fg_rank=0
  51         nfgtasks1=1
  52         fg_rank1=0
  53       else
  54         nodes=nprocs/nfgtasks
  55         if (nfgtasks*nodes.ne.nprocs) then
  56           write (*,'(a)') 'ERROR: Number of processors assigned',
  57      &     ' to coarse-grained tasks must be divisor',
  58      &     ' of the total number of processors.'
  59           call MPI_Finalize( MPI_COMM_WORLD, IERR )
  60           stop
  61         endif
  62 C Put the ranks of coarse-grain processes in one table and create
  63 C the respective communicator. The processes with ranks "in between"
  64 C the ranks of CG processes will perform fine graining for the CG
  65 C process with the next lower rank.
  66         do i=0,nprocs-1,nfgtasks
  67           cgtasks(i/nfgtasks)=i
  68         enddo
  69         if (lprn) then
  70         print*,"Processor",me," cgtasks",(cgtasks(i),i=0,nodes-1)
  71 c        print "(a,i5,a)","Processor",myrank," Before MPI_Comm_group"
  72         endif
  73 c        call memmon_print_usage()
  74         call MPI_Comm_group(MPI_COMM_WORLD,world_group,IERR)
  75         call MPI_Group_incl(world_group,nodes,cgtasks,cg_group,IERR)
  76         call MPI_Comm_create(MPI_COMM_WORLD,cg_group,CG_COMM,IERR)
  77         call MPI_Group_rank(cg_group,me,ierr)
  78         call MPI_Group_free(world_group,ierr)
  79         call MPI_Group_free(cg_group,ierr)
  80 c        print "(a,i5,a)","Processor",myrank," After MPI_Comm_group"
  81 c        call memmon_print_usage()
  82         if (me.ne.MPI_UNDEFINED) call MPI_Comm_Rank(CG_COMM,me,ierr)
  83         if (lprn) print *," Processor",myrank," CG rank",me
  84 C Create communicators containig processes doing "fine grain" tasks.
  85 C The processes within each FG_COMM should have fast communication.
  86         kolor=MyRank/nfgtasks
  87         key=mod(MyRank,nfgtasks)
  88         call MPI_Comm_split(MPI_COMM_WORLD,kolor,key,FG_COMM,ierr)
  89         call MPI_Comm_size(FG_COMM,fg_size,ierr)
  90         if (fg_size.ne.nfgtasks) then
  91           write (*,*) "OOOOps... the number of fg tasks is",fg_size,
  92      &      " but",nfgtasks," was requested. MyRank=",MyRank
  93         endif
  94         call MPI_Comm_rank(FG_COMM,fg_rank,ierr)
  95         if (fg_size.gt.max_gs_size) then
  96           kolor1=fg_rank/max_gs_size
  97           key1=mod(fg_rank,max_gs_size)
  98           call MPI_Comm_split(FG_COMM,kolor1,key1,FG_COMM1,ierr)
  99           call MPI_Comm_size(FG_COMM1,nfgtasks1,ierr)
 100           call MPI_Comm_rank(FG_COMM1,fg_rank1,ierr)
 101         else
 102           FG_COMM1=FG_COMM
 103           nfgtasks1=nfgtasks
 104           fg_rank1=fg_rank
 105         endif
 106       endif
 107       if (fg_rank.eq.0) then
 108       write (*,*) "Processor",MyRank," out of",nprocs,
 109      & " rank in CG_COMM",me," size of CG_COMM",nodes,
 110      & " size of FG_COMM",fg_size,
 111      & " rank in FG_COMM1",fg_rank1," size of FG_COMM1",nfgtasks1
 112       else
 113       write (*,*) "Processor",MyRank," out of",nprocs,
 114      & " rank in FG_COMM",fg_rank," size of FG_COMM",fg_size,
 115      & " rank in FG_COMM1",fg_rank1," size of FG_COMM1",nfgtasks1
 116       endif
 117 C Initialize other variables.
 118 c      print '(a)','Before initialize'
 119 c      call memmon_print_usage()
 120       call initialize
 121 c      print '(a,i5,a)','Processor',myrank,' After initialize'
 122 c      call memmon_print_usage()
 123 C Open task-dependent files.
 124 c      print '(a,i5,a)','Processor',myrank,' Before openunits'
 125 c      call memmon_print_usage()
 126       call openunits
 127 c      print '(a,i5,a)','Processor',myrank,' After openunits'
 128 c      call memmon_print_usage()
 129       if (me.eq.king .or. fg_rank.eq.0 .and. .not. out1file)
 130      &  write (iout,'(80(1h*)/a/80(1h*))')
 131      & 'United-residue force field calculation - parallel job.'
 132 c      print *,"Processor",myrank," exited OPENUNITS"
 133       return
 134       end
 135 C-----------------------------------------------------------------------------
 136       subroutine finish_task
 137       implicit real*8 (a-h,o-z)
 138       include 'DIMENSIONS'
 139       include 'mpif.h'
 140       include 'COMMON.SETUP'
 141       include 'COMMON.CONTROL'
 142       include 'COMMON.REMD'
 143       include 'COMMON.IOUNITS'
 144       include 'COMMON.FFIELD'
 145       include 'COMMON.TIME1'
 146       include 'COMMON.MD'
 147       integer ilen
 148       external ilen
 149 c
 150       call MPI_Barrier(CG_COMM,ierr)
 151       if (nfgtasks.gt.1)
 152      &    call MPI_Bcast(-1,1,MPI_INTEGER,king,FG_COMM,IERROR)
 153       time1=MPI_WTIME()
 154       if (me.eq.king .or. .not. out1file) then
 155        write (iout,'(a,i4,a)') 'CG processor',me,' is finishing work.'
 156        write (iout,*) 'Total wall clock time',time1-walltime,' sec'
 157        if (nfgtasks.gt.1) then
 158          write (iout,'(80(1h=)/a/(80(1h=)))')
 159      &    "Details of FG communication time"
 160           write (iout,'(7(a40,1pe15.5/),40(1h-)/a40,1pe15.5/80(1h=))')
 161      &    "BROADCAST:",time_bcast,"REDUCE:",time_reduce,
 162      &    "GATHER:",time_gather,
 163      &    "SCATTER:",time_scatter,"SENDRECV:",time_sendrecv,
 164      &    "BARRIER ene",time_barrier_e,
 165      &    "BARRIER grad",time_barrier_g,"TOTAL:",
 166      &    time_bcast+time_reduce+time_gather+time_scatter+time_sendrecv
 167      &    +time_barrier_e+time_barrier_g
 168           write (*,*) 'Total wall clock time',time1-walltime,' sec'
 169           write (*,*) "Processor",me," BROADCAST time",time_bcast,
 170      &      " REDUCE time",
 171      &      time_reduce," GATHER time",time_gather," SCATTER time",
 172      &      time_scatter," SENDRECV",time_sendrecv,
 173      &      " BARRIER ene",time_barrier_e," BARRIER grad",time_barrier_g
 174       endif
 175       endif
 176       write (*,'(a,i4,a)') 'CG processor',me,' is finishing work.'
 177       if (ilen(tmpdir).gt.0) then
 178         write (*,*) "Processor",me,
 179      &   ": moving output files to the parent directory..."
 180         close(inp)
 181         close(istat,status='keep')
 182         if (ntwe.gt.0) call move_from_tmp(statname)
 183         close(irest2,status='keep')
 184         if (modecalc.eq.12.or.
 185      &     (modecalc.eq.14 .and. .not.restart1file)) then
 186           call move_from_tmp(rest2name)
 187         else if (modecalc.eq.14.and. me.eq.king) then
 188           call move_from_tmp(mremd_rst_name)
 189         endif
 190         if (mdpdb) then
 191          close(ipdb,status='keep')
 192          call move_from_tmp(pdbname)
 193         else if (me.eq.king .or. .not.traj1file) then
 194          close(icart,status='keep')
 195          call move_from_tmp(cartname)
 196         endif
 197         if (me.eq.king .or. .not. out1file) then
 198           close (iout,status='keep')
 199           call move_from_tmp(outname)
 200         endif
 201       endif
 202       return
 203       end
 204 c-------------------------------------------------------------------------
 205       subroutine pattern_receive
 206       implicit real*8 (a-h,o-z)
 207       include 'DIMENSIONS'
 208       include 'mpif.h'
 209       include 'COMMON.SETUP'
 210       include 'COMMON.THREAD'
 211       include 'COMMON.IOUNITS'
 212       integer tag,status(MPI_STATUS_SIZE)
 213       integer source,ThreadType
 214       logical flag
 215       ThreadType=45
 216       source=mpi_any_source
 217       call mpi_iprobe(source,ThreadType,
 218      &                 CG_COMM,flag,status,ierr)
 219       do while (flag)
 220         write (iout,*) 'Processor ',Me,' is receiving threading',
 221      & ' pattern from processor',status(mpi_source)
 222         write (*,*) 'Processor ',Me,' is receiving threading',
 223      & ' pattern from processor',status(mpi_source)
 224         nexcl=nexcl+1
 225         call mpi_irecv(iexam(1,nexcl),2,mpi_integer,status(mpi_source),
 226      &    ThreadType, CG_COMM,ireq,ierr)
 227         write (iout,*) 'Received pattern:',nexcl,iexam(1,nexcl),
 228      &    iexam(2,nexcl)
 229         source=mpi_any_source
 230       call mpi_iprobe(source,ThreadType,
 231      &                 CG_COMM,flag,status,ierr)
 232       enddo
 233       return
 234       end
 235 c----------------------------------------------------------------------------
 236       subroutine pattern_send
 237       implicit real*8 (a-h,o-z)
 238       include 'DIMENSIONS'
 239       include 'mpif.h'
 240       include 'COMMON.INFO'
 241       include 'COMMON.THREAD'
 242       include 'COMMON.IOUNITS'
 243       integer source,ThreadType,ireq
 244       ThreadType=45
 245       do iproc=0,nprocs-1
 246         if (iproc.ne.me .and. .not.Koniec(iproc) ) then
 247           call mpi_isend(iexam(1,nexcl),2,mpi_integer,iproc,
 248      &                  ThreadType, CG_COMM, ireq, ierr)
 249           write (iout,*) 'CG processor ',me,' has sent pattern ',
 250      &    'to processor',iproc
 251           write (*,*) 'CG processor ',me,' has sent pattern ',
 252      &    'to processor',iproc
 253           write (iout,*) 'Pattern:',nexcl,iexam(1,nexcl),iexam(2,nexcl)
 254         endif
 255       enddo
 256       return
 257       end
 258 c-----------------------------------------------------------------------------
 259       subroutine send_stop_sig(Kwita)
 260       implicit real*8 (a-h,o-z)
 261       include 'DIMENSIONS'
 262       include 'mpif.h'
 263       include 'COMMON.INFO'
 264       include 'COMMON.IOUNITS'
 265       integer StopType,StopId,iproc,Kwita,NBytes
 266       StopType=66
 267 c     Kwita=-1
 268 C     print *,'CG processor',me,' StopType=',StopType
 269       Koniec(me)=.true.
 270       if (me.eq.king) then
 271 C Master sends the STOP signal to everybody.
 272         write (iout,'(a,a)')
 273      &   'Master is sending STOP signal to other processors.'
 274         do iproc=1,nprocs-1
 275           print *,'Koniec(',iproc,')=',Koniec(iproc)
 276           if (.not. Koniec(iproc)) then
 277             call mpi_send(Kwita,1,mpi_integer,iproc,StopType,
 278      &          mpi_comm_world,ierr)
 279             write (iout,*) 'Iproc=',iproc,' StopID=',StopID
 280             write (*,*) 'Iproc=',iproc,' StopID=',StopID
 281           endif
 282         enddo
 283       else
 284 C Else send the STOP signal to Master.
 285         call mpi_send(Kwita,1,mpi_integer,MasterID,StopType,
 286      &          mpi_comm_world,ierr)
 287         write (iout,*) 'CG processor=',me,' StopID=',StopID
 288         write (*,*) 'CG processor=',me,' StopID=',StopID
 289       endif
 290       return
 291       end
 292 c-----------------------------------------------------------------------------
 293       subroutine recv_stop_sig(Kwita)
 294       implicit real*8 (a-h,o-z)
 295       include 'DIMENSIONS'
 296       include 'mpif.h'
 297       include 'COMMON.INFO'
 298       include 'COMMON.IOUNITS'
 299       integer source,StopType,StopId,iproc,Kwita
 300       logical flag
 301       StopType=66
 302       Kwita=0
 303       source=mpi_any_source
 304 c     print *,'CG processor:',me,' StopType=',StopType
 305       call mpi_iprobe(source,StopType,
 306      &                 mpi_comm_world,flag,status,ierr)
 307       do while (flag)
 308         Koniec(status(mpi_source))=.true.
 309         write (iout,*) 'CG processor ',me,' is receiving STOP signal',
 310      & ' from processor',status(mpi_source)
 311         write (*,*) 'CG processor ',me,' is receiving STOP signal',
 312      & ' from processor',status(mpi_source)
 313         call mpi_irecv(Kwita,1,mpi_integer,status(mpi_source),StopType,
 314      &           mpi_comm_world,ireq,ierr)
 315         call mpi_iprobe(source,StopType,
 316      &                 mpi_comm_world,flag,status,ierr)
 317       enddo
 318       return
 319       end
 320 c-----------------------------------------------------------------------------
 321       subroutine send_MCM_info(ione)
 322       implicit real*8 (a-h,o-z)
 323       include 'DIMENSIONS'
 324       include 'mpif.h'
 325       include 'COMMON.SETUP'
 326       include 'COMMON.MCM'
 327       include 'COMMON.IOUNITS'
 328       integer tag,status(MPI_STATUS_SIZE)
 329       integer MCM_info_Type,MCM_info_ID,iproc,one,NBytes
 330       common /aaaa/ isend,irecv
 331       integer nsend
 332       save nsend
 333       nsend=nsend+1
 334       MCM_info_Type=77
 335 cd    write (iout,'(a,i4,a)') 'CG Processor',me,
 336 cd   & ' is sending MCM info to Master.'
 337       write (*,'(a,i4,a,i8)') 'CG processor',me,
 338      & ' is sending MCM info to Master, MCM_info_ID=',MCM_info_ID
 339       call mpi_isend(ione,1,mpi_integer,MasterID,
 340      &               MCM_info_Type,mpi_comm_world, MCM_info_ID, ierr)
 341 cd    write (iout,*) 'CG processor',me,' has sent info to the master;',
 342 cd   &    ' MCM_info_ID=',MCM_info_ID
 343       write (*,*) 'CG processor',me,' has sent info to the master;',
 344      &    ' MCM_info_ID=',MCM_info_ID,' ierr ',ierr
 345       isend=0
 346       irecv=0
 347       return
 348       end
 349 c----------------------------------------------------------------------------
 350       subroutine receive_MCM_info
 351       implicit real*8 (a-h,o-z)
 352       include 'DIMENSIONS'
 353       include 'mpif.h'
 354       include 'COMMON.SETUP'
 355       include 'COMMON.MCM'
 356       include 'COMMON.IOUNITS'
 357       integer tag,status(MPI_STATUS_SIZE)
 358       integer source,MCM_info_Type,MCM_info_ID,iproc,ione
 359       logical flag
 360       MCM_info_Type=77
 361       source=mpi_any_source
 362 c     print *,'source=',source,' dontcare=',dontcare
 363       call mpi_iprobe(source,MCM_info_Type,
 364      &                mpi_comm_world,flag,status,ierr)
 365       do while (flag)
 366         source=status(mpi_source)
 367         itask=source/fgProcs+1
 368 cd      write (iout,*) 'Master is receiving MCM info from processor ',
 369 cd   &                 source,' itask',itask
 370         write (*,*) 'Master is receiving MCM info from processor ',
 371      &                 source,' itask',itask
 372         call mpi_irecv(ione,1,mpi_integer,source,MCM_info_type,
 373      &                  mpi_comm_world,MCM_info_ID,ierr)
 374 cd      write (iout,*) 'Received from processor',source,' IONE=',ione
 375         write (*,*) 'Received from processor',source,' IONE=',ione
 376         nacc_tot=nacc_tot+1
 377         if (ione.eq.2) nsave_part(itask)=nsave_part(itask)+1
 378 cd      print *,'nsave_part(',itask,')=',nsave_part(itask)
 379 cd      write (iout,*) 'Nacc_tot=',Nacc_tot
 380 cd      write (*,*) 'Nacc_tot=',Nacc_tot
 381         source=mpi_any_source
 382               call mpi_iprobe(source,MCM_info_Type,
 383      &                mpi_comm_world,flag,status,ierr)
 384       enddo
 385       return
 386       end
 387 c---------------------------------------------------------------------------
 388       subroutine send_thread_results
 389       implicit real*8 (a-h,o-z)
 390       include 'DIMENSIONS'
 391       include 'mpif.h'
 392       include 'COMMON.SETUP'
 393       include 'COMMON.THREAD'
 394       include 'COMMON.IOUNITS'
 395       integer tag,status(MPI_STATUS_SIZE)
 396       integer ibuffer(2*maxthread+2),ThreadType,ThreadID,EnerType,
 397      &   EnerID,msglen,nbytes
 398       double precision buffer(20*maxthread+2)
 399       ThreadType=444
 400       EnerType=555
 401       ipatt(1,nthread+1)=nthread
 402       ipatt(2,nthread+1)=nexcl
 403       do i=1,nthread
 404         do j=1,n_ene
 405           ener(j,i+nthread)=ener0(j,i)
 406         enddo
 407       enddo
 408       ener(1,2*nthread+1)=max_time_for_thread
 409       ener(2,2*nthread+1)=ave_time_for_thread
 410 C Send the IPATT array
 411       write (iout,*) 'CG processor',me,
 412      & ' is sending IPATT array to master: NTHREAD=',nthread
 413       write (*,*) 'CG processor',me,
 414      & ' is sending IPATT array to master: NTHREAD=',nthread
 415       msglen=2*nthread+2
 416       call mpi_send(ipatt(1,1),msglen,MPI_INTEGER,MasterID,
 417      & ThreadType,mpi_comm_world,ierror)
 418       write (iout,*) 'CG processor',me,
 419      & ' has sent IPATT array to master MSGLEN',msglen
 420       write (*,*) 'CG processor',me,
 421      & ' has sent IPATT array to master MSGLEN',msglen
 422 C Send the energies.
 423       msglen=n_ene2*nthread+2
 424       write (iout,*) 'CG processor',me,' is sending energies to master.'
 425       write (*,*) 'CG processor',me,' is sending energies to master.'
 426       call mpi_send(ener(1,1),msglen,MPI_DOUBLE_PRECISION,MasterID,
 427      & EnerType,mpi_comm_world,ierror)
 428       write (iout,*) 'CG processor',me,' has sent energies to master.'
 429       write (*,*) 'CG processor',me,' has sent energies to master.'
 430       return
 431       end
 432 c----------------------------------------------------------------------------
 433       subroutine receive_thread_results(iproc)
 434       implicit real*8 (a-h,o-z)
 435       include 'DIMENSIONS'
 436       include 'mpif.h'
 437       include 'COMMON.INFO'
 438       include 'COMMON.THREAD'
 439       include 'COMMON.IOUNITS'
 440       integer ibuffer(2*maxthread+2),ThreadType,ThreadID,EnerType,
 441      &   EnerID,ReadyType,ReadyID,Ready,msglen,nbytes,nthread_temp
 442       double precision buffer(20*maxthread+2),max_time_for_thread_t,
 443      & ave_time_for_thread_t
 444       logical flag
 445       ThreadType=444
 446       EnerType=555
 447 C Receive the IPATT array
 448       call mpi_probe(iproc,ThreadType,
 449      &                 mpi_comm_world,status,ierr)
 450       call MPI_GET_COUNT(STATUS, MPI_INTEGER, MSGLEN, IERROR)
 451       write (iout,*) 'Master is receiving IPATT array from processor:',
 452      &    iproc,' MSGLEN',msglen
 453       write (*,*) 'Master is receiving IPATT array from processor:',
 454      &    iproc,' MSGLEN',msglen
 455       call mpi_recv(ipatt(1,nthread+1),msglen,mpi_integer,iproc,
 456      & ThreadType,
 457      & mpi_comm_world,status,ierror)
 458       write (iout,*) 'Master has received IPATT array from processor:',
 459      &    iproc,' MSGLEN=',msglen
 460       write (*,*) 'Master has received IPATT array from processor:',
 461      &    iproc,' MSGLEN=',msglen
 462       nthread_temp=ipatt(1,nthread+msglen/2)
 463       nexcl_temp=ipatt(2,nthread+msglen/2)
 464 C Receive the energies.
 465       call mpi_probe(iproc,EnerType,
 466      &                 mpi_comm_world,status,ierr)
 467       call MPI_GET_COUNT(STATUS, MPI_DOUBLE_PRECISION, MSGLEN, IERROR)
 468       write (iout,*) 'Master is receiving energies from processor:',
 469      &    iproc,' MSGLEN=',MSGLEN
 470       write (*,*) 'Master is receiving energies from processor:',
 471      &    iproc,' MSGLEN=',MSGLEN
 472       call mpi_recv(ener(1,nthread+1),msglen,
 473      & MPI_DOUBLE_PRECISION,iproc,
 474      & EnerType,MPI_COMM_WORLD,status,ierror)
 475       write (iout,*) 'Msglen=',Msglen
 476       write (*,*) 'Msglen=',Msglen
 477       write (iout,*) 'Master has received energies from processor',iproc
 478       write (*,*) 'Master has received energies from processor',iproc
 479       write (iout,*) 'NTHREAD_TEMP=',nthread_temp,' NEXCL=',nexcl_temp
 480       write (*,*) 'NTHREAD_TEMP=',nthread_temp,' NEXCL=',nexcl_temp
 481       do i=1,nthread_temp
 482         do j=1,n_ene
 483           ener0(j,nthread+i)=ener(j,nthread+nthread_temp+i)
 484         enddo
 485       enddo
 486       max_time_for_thread_t=ener(1,nthread+2*nthread_temp+1)
 487       ave_time_for_thread_t=ener(2,nthread+2*nthread_temp+1)
 488       write (iout,*) 'MAX_TIME_FOR_THREAD:',max_time_for_thread_t
 489       write (iout,*) 'AVE_TIME_FOR_THREAD:',ave_time_for_thread_t
 490       write (*,*) 'MAX_TIME_FOR_THREAD:',max_time_for_thread_t
 491       write (*,*) 'AVE_TIME_FOR_THREAD:',ave_time_for_thread_t
 492       if (max_time_for_thread_t.gt.max_time_for_thread)
 493      & max_time_for_thread=max_time_for_thread_t
 494       ave_time_for_thread=(nthread*ave_time_for_thread+
 495      & nthread_temp*ave_time_for_thread_t)/(nthread+nthread_temp)
 496       nthread=nthread+nthread_temp
 497       return
 498       end
 499 #else
 500       subroutine init_task
 501       implicit real*8 (a-h,o-z)
 502       include 'DIMENSIONS'
 503       include 'COMMON.SETUP'
 504       me=0
 505       myrank=0
 506       fg_rank=0
 507       fg_size=1
 508       nodes=1
 509       nprocs=1
 510       call initialize
 511       call openunits
 512       write (iout,'(80(1h*)/a/80(1h*))')
 513      & 'United-residue force field calculation - serial job.'
 514       return
 515       end
 516 #endif