source/unres/control.F90

   1       module control
   2 !-----------------------------------------------------------------------------
   3       use io_units
   4       use names
   5       use MPI_data
   6       use geometry_data
   7       use energy_data
   8       use control_data
   9       use minim_data
  10       use geometry, only:int_bounds
  11 #ifndef CLUSTER
  12       use csa_data
  13 #ifdef WHAM_RUN
  14       use wham_data
  15 #endif
  16 #endif
  17       implicit none
  18 !-----------------------------------------------------------------------------
  19 ! commom.control
  20 !      common /cntrl/
  21 !      integer :: modecalc,iscode,indpdb,indback,indphi,iranconf,&
  22 !       icheckgrad,iprint,i2ndstr,mucadyn,constr_dist,symetr
  23 !      logical :: minim,refstr,pdbref,outpdb,outmol2,overlapsc,&
  24 !       energy_dec,sideadd,lsecondary,read_cart,unres_pdb,&
  25 !       vdisulf,searchsc,lmuca,dccart,extconf,out1file,&
  26 !       gnorm_check,gradout,split_ene
  27 !... minim = .true. means DO minimization.
  28 !... energy_dec = .true. means print energy decomposition matrix
  29 !-----------------------------------------------------------------------------
  30 ! common.time1
  31 !     FOUND_NAN - set by calcf to stop sumsl via stopx
  32 !      COMMON/TIME1/
  33       real(kind=8) :: STIME,BATIME,PREVTIM,RSTIME
  34 !el      real(kind=8) :: TIMLIM,SAFETY
  35 !el      real(kind=8) :: WALLTIME
  36 !      COMMON/STOPTIM/
  37       integer :: ISTOP
  38 !      common /sumsl_flag/
  39       logical :: FOUND_NAN
  40 !      common /timing/
  41       real(kind=8) :: t_init
  42 !       time_bcast,time_reduce,time_gather,&
  43 !       time_sendrecv,time_barrier_e,time_barrier_g,time_scatter,&
  44        !t_eelecij,
  45 !       time_allreduce,&
  46 !       time_lagrangian,time_cartgrad,&
  47 !       time_sumgradient,time_intcartderiv,time_inttocart,time_intfcart,&
  48 !       time_mat,time_fricmatmult,&
  49 !       time_scatter_fmat,time_scatter_ginv,&
  50 !       time_scatter_fmatmult,time_scatter_ginvmult,&
  51 !       t_eshort,t_elong,t_etotal
  52 !-----------------------------------------------------------------------------
  53 ! initialize_p.F
  54 !-----------------------------------------------------------------------------
  55 !      block data
  56 !      integer,parameter :: MaxMoveType = 4
  57 !      character(len=14),dimension(-1:MaxMoveType+1) :: MovTypID=(/'pool','chain regrow',&
  58 !      character :: MovTypID(-1:MaxMoveType+1)=(/'pool','chain regrow',&
  59 !       'multi-bond','phi','theta','side chain','total'/)
  60 ! Conversion from poises to molecular unit and the gas constant
  61 !el      real(kind=8) :: cPoise=2.9361d0, Rb=0.001986d0
  62 !-----------------------------------------------------------------------------
  63 !      common /przechowalnia/ subroutines: init_int_table,add_int,add_int_from
  64       integer,dimension(:),allocatable :: iturn3_start_all,&
  65         iturn3_end_all,iturn4_start_all,iturn4_end_all,iatel_s_all,&
  66         iatel_e_all !(0:max_fg_procs)
  67       integer,dimension(:,:),allocatable :: ielstart_all,&
  68         ielend_all !(maxres,0:max_fg_procs-1)
  69
  70 !      common /przechowalnia/ subroutine: init_int_table
  71       integer,dimension(:),allocatable :: ntask_cont_from_all,&
  72         ntask_cont_to_all !(0:max_fg_procs-1)
  73       integer,dimension(:,:),allocatable :: itask_cont_from_all,&
  74         itask_cont_to_all !(0:max_fg_procs-1,0:max_fg_procs-1)
  75 !-----------------------------------------------------------------------------
  76 !
  77 !
  78 !-----------------------------------------------------------------------------
  79       contains
  80 !-----------------------------------------------------------------------------
  81 ! initialize_p.F
  82 !-----------------------------------------------------------------------------
  83       subroutine initialize
  84 !
  85 ! Define constants and zero out tables.
  86 !
  87       use comm_iofile
  88       use comm_machsw
  89       use MCM_data, only: MovTypID
  90 !      implicit real*8 (a-h,o-z)
  91 !      include 'DIMENSIONS'
  92 #ifdef MPI
  93       include 'mpif.h'
  94 #endif
  95 #ifndef ISNAN
  96       external proc_proc
  97 #ifdef WINPGI
  98 !MS$ATTRIBUTES C ::  proc_proc
  99 #endif
 100 #endif
 101 !      include 'COMMON.IOUNITS'
 102 !      include 'COMMON.CHAIN'
 103 !      include 'COMMON.INTERACT'
 104 !      include 'COMMON.GEO'
 105 !      include 'COMMON.LOCAL'
 106 !      include 'COMMON.TORSION'
 107 !      include 'COMMON.FFIELD'
 108 !      include 'COMMON.SBRIDGE'
 109 !      include 'COMMON.MCM'
 110 !      include 'COMMON.MINIM'
 111 !      include 'COMMON.DERIV'
 112 !      include 'COMMON.SPLITELE'
 113 !      implicit none
 114 ! Common blocks from the diagonalization routines
 115 !el      integer :: IR,IW,IP,IJK,IPK,IDAF,NAV,IODA(400)
 116 !el      integer :: KDIAG,ICORFL,IXDR
 117 !el      COMMON /IOFILE/ IR,IW,IP,IJK,IPK,IDAF,NAV,IODA
 118 !el      COMMON /MACHSW/ KDIAG,ICORFL,IXDR
 119       logical :: mask_r
 120 !      real*8 text1 /'initial_i'/
 121       real(kind=4) :: rr
 122
 123 !local variables el
 124       integer :: i,j,k,l,ichir1,ichir2,iblock,m,maxit
 125
 126 #if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
 127       mask_r=.false.
 128 #ifndef ISNAN
 129 ! NaNQ initialization
 130       i=-1
 131       rr=dacos(100.0d0)
 132 #ifdef WINPGI
 133       idumm=proc_proc(rr,i)
 134 #elif defined(WHAM_RUN)
 135       call proc_proc(rr,i)
 136 #endif
 137 #endif
 138
 139       kdiag=0
 140       icorfl=0
 141       iw=2
 142
 143       allocate(MovTypID(-1:MaxMoveType+1))
 144       MovTypID=(/'pool          ','chain regrow  ',&
 145        'multi-bond    ','phi           ','theta         ',&
 146        'side chain    ','total         '/)
 147 #endif
 148 !
 149 ! The following is just to define auxiliary variables used in angle conversion
 150 !
 151       pi=4.0D0*datan(1.0D0)
 152       dwapi=2.0D0*pi
 153       dwapi3=dwapi/3.0D0
 154       pipol=0.5D0*pi
 155       deg2rad=pi/180.0D0
 156       rad2deg=1.0D0/deg2rad
 157       angmin=10.0D0*deg2rad
 158 !el#ifdef CLUSTER
 159 !el      Rgas = 1.987D-3
 160 !el#endif
 161 !
 162 ! Define I/O units.
 163 !
 164       inp=    1
 165       iout=   2
 166       ipdbin= 3
 167       ipdb=   7
 168 #ifdef CLUSTER
 169       imol2= 18
 170       jplot= 19
 171 !el      jstatin=10
 172       imol2=  4
 173       jrms=30
 174 #else
 175       icart = 30
 176       imol2=  4
 177       ithep_pdb=51
 178       irotam_pdb=52
 179       irest1=55
 180       irest2=56
 181       iifrag=57
 182       ientin=18
 183       ientout=19
 184 !rc for write_rmsbank1
 185       izs1=21
 186 !dr  include secondary structure prediction bias
 187       isecpred=27
 188 #endif
 189       igeom=  8
 190       intin=  9
 191       ithep= 11
 192       irotam=12
 193       itorp= 13
 194       itordp= 23
 195       ielep= 14
 196       isidep=15
 197 #if defined(WHAM_RUN) || defined(CLUSTER)
 198       isidep1=22 !wham
 199 #else
 200 !
 201 ! CSA I/O units (separated from others especially for Jooyoung)
 202 !
 203       icsa_rbank=30
 204       icsa_seed=31
 205       icsa_history=32
 206       icsa_bank=33
 207       icsa_bank1=34
 208       icsa_alpha=35
 209       icsa_alpha1=36
 210       icsa_bankt=37
 211       icsa_int=39
 212       icsa_bank_reminimized=38
 213       icsa_native_int=41
 214       icsa_in=40
 215 !rc for ifc error 118
 216       icsa_pdb=42
 217 #endif
 218       iscpp=25
 219       icbase=16
 220       ifourier=20
 221       istat= 17
 222       ibond = 28
 223       isccor = 29
 224 #ifdef WHAM_RUN
 225 !
 226 ! WHAM files
 227 !
 228       ihist=30
 229       iweight=31
 230       izsc=32
 231 #endif
 232       iliptranpar=60
 233       itube=61
 234 #if defined(WHAM_RUN) || defined(CLUSTER)
 235 !
 236 ! setting the mpi variables for WHAM
 237 !
 238       fgprocs=1
 239       nfgtasks=1
 240       nfgtasks1=1
 241 #endif
 242 !
 243 ! Set default weights of the energy terms.
 244 !
 245       wsc=1.0D0 ! in wham:  wlong=1.0D0
 246       welec=1.0D0
 247       wtor =1.0D0
 248       wang =1.0D0
 249       wscloc=1.0D0
 250       wstrain=1.0D0
 251 !
 252 ! Zero out tables.
 253 !
 254 !      print '(a,$)','Inside initialize'
 255 !      call memmon_print_usage()
 256
 257 !      do i=1,maxres2
 258 !       do j=1,3
 259 !         c(j,i)=0.0D0
 260 !         dc(j,i)=0.0D0
 261 !       enddo
 262 !      enddo
 263 !      do i=1,maxres
 264 !       do j=1,3
 265 !         xloc(j,i)=0.0D0
 266 !        enddo
 267 !      enddo
 268 !      do i=1,ntyp
 269 !       do j=1,ntyp
 270 !         aa(i,j)=0.0D0
 271 !         bb(i,j)=0.0D0
 272 !         augm(i,j)=0.0D0
 273 !         sigma(i,j)=0.0D0
 274 !         r0(i,j)=0.0D0
 275 !         chi(i,j)=0.0D0
 276 !        enddo
 277 !       do j=1,2
 278 !         bad(i,j)=0.0D0
 279 !        enddo
 280 !       chip(i)=0.0D0
 281 !       alp(i)=0.0D0
 282 !       sigma0(i)=0.0D0
 283 !       sigii(i)=0.0D0
 284 !       rr0(i)=0.0D0
 285 !       a0thet(i)=0.0D0
 286 !       do j=1,2
 287 !         do ichir1=-1,1
 288 !          do ichir2=-1,1
 289 !          athet(j,i,ichir1,ichir2)=0.0D0
 290 !          bthet(j,i,ichir1,ichir2)=0.0D0
 291 !          enddo
 292 !         enddo
 293 !        enddo
 294 !        do j=0,3
 295 !         polthet(j,i)=0.0D0
 296 !        enddo
 297 !       do j=1,3
 298 !         gthet(j,i)=0.0D0
 299 !        enddo
 300 !       theta0(i)=0.0D0
 301 !       sig0(i)=0.0D0
 302 !       sigc0(i)=0.0D0
 303 !       do j=1,maxlob
 304 !         bsc(j,i)=0.0D0
 305 !         do k=1,3
 306 !           censc(k,j,i)=0.0D0
 307 !          enddo
 308 !          do k=1,3
 309 !           do l=1,3
 310 !             gaussc(l,k,j,i)=0.0D0
 311 !            enddo
 312 !          enddo
 313 !         nlob(i)=0
 314 !        enddo
 315 !      enddo
 316 !      nlob(ntyp1)=0
 317 !      dsc(ntyp1)=0.0D0
 318 !      do i=-maxtor,maxtor
 319 !        itortyp(i)=0
 320 !c      write (iout,*) "TU DOCHODZE",i,itortyp(i)
 321 !       do iblock=1,2
 322 !        do j=-maxtor,maxtor
 323 !          do k=1,maxterm
 324 !            v1(k,j,i,iblock)=0.0D0
 325 !            v2(k,j,i,iblock)=0.0D0
 326 !          enddo
 327 !        enddo
 328 !        enddo
 329 !      enddo
 330 !      do iblock=1,2
 331 !       do i=-maxtor,maxtor
 332 !        do j=-maxtor,maxtor
 333 !         do k=-maxtor,maxtor
 334 !          do l=1,maxtermd_1
 335 !            v1c(1,l,i,j,k,iblock)=0.0D0
 336 !            v1s(1,l,i,j,k,iblock)=0.0D0
 337 !            v1c(2,l,i,j,k,iblock)=0.0D0
 338 !            v1s(2,l,i,j,k,iblock)=0.0D0
 339 !          enddo !l
 340 !          do l=1,maxtermd_2
 341 !           do m=1,maxtermd_2
 342 !            v2c(m,l,i,j,k,iblock)=0.0D0
 343 !            v2s(m,l,i,j,k,iblock)=0.0D0
 344 !           enddo !m
 345 !          enddo !l
 346 !        enddo !k
 347 !       enddo !j
 348 !      enddo !i
 349 !      enddo !iblock
 350
 351 !      do i=1,maxres
 352 !       itype(i,1)=0
 353 !       itel(i)=0
 354 !      enddo
 355 ! Initialize the bridge arrays
 356       ns=0
 357       nss=0
 358       nhpb=0
 359 !      do i=1,maxss
 360 !       iss(i)=0
 361 !      enddo
 362 !      do i=1,maxdim
 363 !       dhpb(i)=0.0D0
 364 !      enddo
 365 !      do i=1,maxres
 366 !       ihpb(i)=0
 367 !       jhpb(i)=0
 368 !      enddo
 369 !
 370 ! Initialize timing.
 371 !
 372       call set_timers
 373 !
 374 ! Initialize variables used in minimization.
 375 !
 376 !c     maxfun=5000
 377 !c     maxit=2000
 378       maxfun=500
 379       maxit=200
 380       tolf=1.0D-2
 381       rtolf=5.0D-4
 382 !
 383 ! Initialize the variables responsible for the mode of gradient storage.
 384 !
 385       nfl=0
 386       icg=1
 387
 388 #ifdef WHAM_RUN
 389       allocate(iww(max_eneW))
 390       do i=1,14
 391         do j=1,14
 392           if (print_order(i).eq.j) then
 393             iww(print_order(i))=j
 394             goto 1121
 395           endif
 396         enddo
 397 1121    continue
 398       enddo
 399 #endif
 400
 401 #if defined(WHAM_RUN) || defined(CLUSTER)
 402       ndih_constr=0
 403
 404 !      allocate(ww0(max_eneW))
 405 !      ww0 = reshape((/1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,&
 406 !          1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,&
 407 !          1.0d0,0.0d0,0.0/), shape(ww0))
 408 !
 409       calc_grad=.false.
 410 ! Set timers and counters for the respective routines
 411       t_func = 0.0d0
 412       t_grad = 0.0d0
 413       t_fhel = 0.0d0
 414       t_fbet = 0.0d0
 415       t_ghel = 0.0d0
 416       t_gbet = 0.0d0
 417       t_viol = 0.0d0
 418       t_gviol = 0.0d0
 419       n_func = 0
 420       n_grad = 0
 421       n_fhel = 0
 422       n_fbet = 0
 423       n_ghel = 0
 424       n_gbet = 0
 425       n_viol = 0
 426       n_gviol = 0
 427       n_map = 0
 428 #endif
 429 !
 430 ! Initialize constants used to split the energy into long- and short-range
 431 ! components
 432 !
 433       r_cut=2.0d0
 434       rlamb=0.3d0
 435 #ifndef SPLITELE
 436       nprint_ene=nprint_ene-1
 437 #endif
 438       return
 439       end subroutine initialize
 440 !-----------------------------------------------------------------------------
 441       subroutine init_int_table
 442
 443       use geometry, only:int_bounds1
 444 !el      use MPI_data
 445 !el      implicit none
 446 !      implicit real*8 (a-h,o-z)
 447 !      include 'DIMENSIONS'
 448 #ifdef MPI
 449       include 'mpif.h'
 450       integer,dimension(15) :: blocklengths,displs
 451 #endif
 452 !      include 'COMMON.CONTROL'
 453 !      include 'COMMON.SETUP'
 454 !      include 'COMMON.CHAIN'
 455 !      include 'COMMON.INTERACT'
 456 !      include 'COMMON.LOCAL'
 457 !      include 'COMMON.SBRIDGE'
 458 !      include 'COMMON.TORCNSTR'
 459 !      include 'COMMON.IOUNITS'
 460 !      include 'COMMON.DERIV'
 461 !      include 'COMMON.CONTACTS'
 462 !el      integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,&
 463 !el        iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all  !(0:max_fg_procs)
 464 !el      integer,dimension(nres,0:nfgtasks) :: ielstart_all,&
 465 !el        ielend_all !(maxres,0:max_fg_procs-1)
 466 !el      integer,dimension(0:nfgtasks-1) :: ntask_cont_from_all,&
 467 !el        ntask_cont_to_all !(0:max_fg_procs-1),
 468 !el      integer,dimension(0:nfgtasks-1,0:nfgtasks-1) :: itask_cont_from_all,&
 469 !el        itask_cont_to_all !(0:max_fg_procs-1,0:max_fg_procs-1)
 470
 471 !el      common /przechowalnia/ iturn3_start_all,iturn3_end_all,&
 472 !el        iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all,&
 473 !el        ielstart_all,ielend_all,ntask_cont_from_all,itask_cont_from_all,&
 474 !el        ntask_cont_to_all,itask_cont_to_all
 475
 476       integer :: FG_GROUP,CONT_FROM_GROUP,CONT_TO_GROUP
 477       logical :: scheck,lprint,flag
 478
 479 !el local variables
 480       integer :: ind_scint=0,ind_scint_old,ii,jj,i,j,iint
 481
 482 #ifdef MPI
 483       integer :: my_sc_int(0:nfgtasks-1),my_ele_int(0:nfgtasks-1)
 484       integer :: my_sc_intt(0:nfgtasks),my_ele_intt(0:nfgtasks)
 485       integer :: n_sc_int_tot,my_sc_inde,my_sc_inds,ind_sctint,npept
 486       integer :: nele_int_tot,my_ele_inds,my_ele_inde,ind_eleint_old,&
 487             ind_eleint,ijunk,nele_int_tot_vdw,my_ele_inds_vdw,&
 488             my_ele_inde_vdw,ind_eleint_vdw,ind_eleint_vdw_old,&
 489             nscp_int_tot,my_scp_inds,my_scp_inde,ind_scpint,&
 490             ind_scpint_old,nsumgrad,nlen,ngrad_start,ngrad_end,&
 491             ierror,k,ierr,iaux,ncheck_to,ncheck_from,ind_typ,&
 492             ichunk,int_index_old
 493       integer,dimension(5) :: nct_molec
 494 !el      allocate(itask_cont_from(0:nfgtasks-1)) !(0:max_fg_procs-1)
 495 !el      allocate(itask_cont_to(0:nfgtasks-1)) !(0:max_fg_procs-1)
 496
 497 !... Determine the numbers of start and end SC-SC interaction
 498 !... to deal with by current processor.
 499 !write (iout,*) '******INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
 500       do i=0,nfgtasks-1
 501         itask_cont_from(i)=fg_rank
 502         itask_cont_to(i)=fg_rank
 503       enddo
 504       lprint=energy_dec
 505 !      lprint=.true.
 506       if (lprint) &
 507        write (iout,*)'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
 508       n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
 509       call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
 510 !write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
 511       if (lprint) &
 512         write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
 513         ' absolute rank',MyRank,&
 514         ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,&
 515         ' my_sc_inde',my_sc_inde
 516       ind_sctint=0
 517       iatsc_s=0
 518       iatsc_e=0
 519 #endif
 520 !el       common /przechowalnia/
 521       allocate(iturn3_start_all(0:nfgtasks))
 522       allocate(iturn3_end_all(0:nfgtasks))
 523       allocate(iturn4_start_all(0:nfgtasks))
 524       allocate(iturn4_end_all(0:nfgtasks))
 525       allocate(iatel_s_all(0:nfgtasks))
 526       allocate(iatel_e_all(0:nfgtasks))
 527       allocate(ielstart_all(nres,0:nfgtasks-1))
 528       allocate(ielend_all(nres,0:nfgtasks-1))
 529
 530       allocate(ntask_cont_from_all(0:nfgtasks-1))
 531       allocate(ntask_cont_to_all(0:nfgtasks-1))
 532       allocate(itask_cont_from_all(0:nfgtasks-1,0:nfgtasks-1))
 533       allocate(itask_cont_to_all(0:nfgtasks-1,0:nfgtasks-1))
 534 !el----------
 535 !      lprint=.false.
 536       do i=1,nres !el   !maxres
 537         nint_gr(i)=0
 538         nscp_gr(i)=0
 539         ielstart(i)=0
 540         ielend(i)=0
 541         do j=1,maxint_gr
 542           istart(i,j)=0
 543           iend(i,j)=0
 544           iscpstart(i,j)=0
 545           iscpend(i,j)=0
 546         enddo
 547       enddo
 548       ind_scint=0
 549       ind_scint_old=0
 550 !d    write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
 551 !d   &   (ihpb(i),jhpb(i),i=1,nss)
 552       do i=nnt,nct-1
 553         scheck=.false.
 554         if (dyn_ss) goto 10
 555         do ii=1,nss
 556           if (ihpb(ii).eq.i+nres) then
 557             scheck=.true.
 558             jj=jhpb(ii)-nres
 559             goto 10
 560           endif
 561         enddo
 562    10   continue
 563 !d      write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
 564         if (scheck) then
 565           if (jj.eq.i+1) then
 566 #ifdef MPI
 567 !            write (iout,*) 'jj=i+1'
 568             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
 569        iatsc_s,iatsc_e,i+2,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
 570 #else
 571             nint_gr(i)=1
 572             istart(i,1)=i+2
 573             iend(i,1)=nct
 574 #endif
 575           else if (jj.eq.nct) then
 576 #ifdef MPI
 577 !            write (iout,*) 'jj=nct'
 578             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
 579         iatsc_s,iatsc_e,i+1,nct-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 580 #else
 581             nint_gr(i)=1
 582             istart(i,1)=i+1
 583             iend(i,1)=nct-1
 584 #endif
 585           else
 586 #ifdef MPI
 587             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
 588        iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 589             ii=nint_gr(i)+1
 590             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
 591        iatsc_s,iatsc_e,jj+1,nct_molec(1),nint_gr(i),istart(i,ii),iend(i,ii),*12)
 592 #else
 593             nint_gr(i)=2
 594             istart(i,1)=i+1
 595             iend(i,1)=jj-1
 596             istart(i,2)=jj+1
 597             iend(i,2)=nct_molec(1)
 598 #endif
 599           endif
 600         else
 601 #ifdef MPI
 602           call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
 603           iatsc_s,iatsc_e,i+1,nct_molec(1),nint_gr(i),istart(i,1),iend(i,1),*12)
 604 #else
 605           nint_gr(i)=1
 606           istart(i,1)=i+1
 607           iend(i,1)=nct_molec(1)
 608           ind_scint=ind_scint+nct_molec(1)-i
 609 #endif
 610         endif
 611 #ifdef MPI
 612         ind_scint_old=ind_scint
 613 #endif
 614       enddo
 615    12 continue
 616 #ifndef MPI
 617       iatsc_s=nnt
 618       iatsc_e=nct-1
 619 #endif
 620       if (iatsc_s.eq.0) iatsc_s=1
 621 #ifdef MPI
 622       if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor,&
 623          ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
 624 #endif
 625       if (lprint) then
 626       write (iout,'(a)') 'Interaction array:'
 627       do i=iatsc_s,iatsc_e
 628         write (iout,'(i3,2(2x,2i3))') &
 629        i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
 630       enddo
 631       endif
 632       ispp=4 !?? wham ispp=2
 633 #ifdef MPI
 634 ! Now partition the electrostatic-interaction array
 635       if (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
 636       npept=nres_molec(1)-nnt-1
 637       else
 638       npept=nres_molec(1)-nnt
 639       endif
 640       nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
 641       call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
 642       if (lprint) &
 643        write (*,*) 'Processor',fg_rank,' CG group',kolor,&
 644         ' absolute rank',MyRank,&
 645         ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,&
 646                     ' my_ele_inde',my_ele_inde
 647       iatel_s=0
 648       iatel_e=0
 649       ind_eleint=0
 650       ind_eleint_old=0
 651       if (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
 652       nct_molec(1)=nres_molec(1)-1
 653       else
 654       nct_molec(1)=nres_molec(1)
 655       endif
 656 !       print *,"nct",nct,nct_molec(1),itype(nres_molec(1),1),ntyp_molec(1)
 657       do i=nnt,nct_molec(1)-3
 658         ijunk=0
 659         call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,&
 660           iatel_s,iatel_e,i+ispp,nct_molec(1)-1,ijunk,ielstart(i),ielend(i),*13)
 661       enddo ! i
 662    13 continue
 663       if (iatel_s.eq.0) iatel_s=1
 664       nele_int_tot_vdw=(npept-2)*(npept-2+1)/2
 665 !      write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
 666       call int_bounds(nele_int_tot_vdw,my_ele_inds_vdw,my_ele_inde_vdw)
 667 !      write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw,
 668 !     & " my_ele_inde_vdw",my_ele_inde_vdw
 669       ind_eleint_vdw=0
 670       ind_eleint_vdw_old=0
 671       iatel_s_vdw=0
 672       iatel_e_vdw=0
 673       do i=nnt,nct_molec(1)-3
 674         ijunk=0
 675         call int_partition(ind_eleint_vdw,my_ele_inds_vdw,&
 676           my_ele_inde_vdw,i,&
 677           iatel_s_vdw,iatel_e_vdw,i+2,nct_molec(1)-1,ijunk,ielstart_vdw(i),&
 678           ielend_vdw(i),*15)
 679 !        write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
 680 !     &   " ielend_vdw",ielend_vdw(i)
 681       enddo ! i
 682       if (iatel_s_vdw.eq.0) iatel_s_vdw=1
 683    15 continue
 684 #else
 685       iatel_s=nnt
 686       iatel_e=nct_molec(1)-5 ! ?? wham iatel_e=nct-3
 687       do i=iatel_s,iatel_e
 688         ielstart(i)=i+4 ! ?? wham +2
 689         ielend(i)=nct_molec(1)-1
 690       enddo
 691       iatel_s_vdw=nnt
 692       iatel_e_vdw=nct_molec(1)-3
 693       do i=iatel_s_vdw,iatel_e_vdw
 694         ielstart_vdw(i)=i+2
 695         ielend_vdw(i)=nct_molec(1)-1
 696       enddo
 697 #endif
 698       if (lprint) then
 699         write (*,'(a)') 'Processor',fg_rank,' CG group',kolor,&
 700         ' absolute rank',MyRank
 701         write (iout,*) 'Electrostatic interaction array:'
 702         do i=iatel_s,iatel_e
 703           write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
 704         enddo
 705       endif ! lprint
 706 !     iscp=3
 707       iscp=2
 708 ! Partition the SC-p interaction array
 709 #ifdef MPI
 710       nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
 711       call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
 712       if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
 713         ' absolute rank',myrank,&
 714         ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,&
 715                     ' my_scp_inde',my_scp_inde
 716       iatscp_s=0
 717       iatscp_e=0
 718       ind_scpint=0
 719       ind_scpint_old=0
 720       do i=nnt,nct_molec(1)-1
 721         if (i.lt.nnt+iscp) then
 722 !d        write (iout,*) 'i.le.nnt+iscp'
 723           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
 724             iatscp_s,iatscp_e,i+iscp,nct_molec(1),nscp_gr(i),iscpstart(i,1),&
 725             iscpend(i,1),*14)
 726         else if (i.gt.nct-iscp) then
 727 !d        write (iout,*) 'i.gt.nct-iscp'
 728           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
 729             iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),&
 730             iscpend(i,1),*14)
 731         else
 732           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
 733             iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),&
 734            iscpend(i,1),*14)
 735           ii=nscp_gr(i)+1
 736           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
 737             iatscp_s,iatscp_e,i+iscp,nct_molec(1),nscp_gr(i),iscpstart(i,ii),&
 738             iscpend(i,ii),*14)
 739         endif
 740       enddo ! i
 741    14 continue
 742 #else
 743       iatscp_s=nnt
 744       iatscp_e=nct_molec(1)-1
 745       do i=nnt,nct_molec(1)-1
 746         if (i.lt.nnt+iscp) then
 747           nscp_gr(i)=1
 748           iscpstart(i,1)=i+iscp
 749           iscpend(i,1)=nct_molec(1)
 750         elseif (i.gt.nct-iscp) then
 751           nscp_gr(i)=1
 752           iscpstart(i,1)=nnt
 753           iscpend(i,1)=i-iscp
 754         else
 755           nscp_gr(i)=2
 756           iscpstart(i,1)=nnt
 757           iscpend(i,1)=i-iscp
 758           iscpstart(i,2)=i+iscp
 759           iscpend(i,2)=nct_molec(1)
 760         endif
 761       enddo ! i
 762 #endif
 763       if (iatscp_s.eq.0) iatscp_s=1
 764       if (lprint) then
 765         write (iout,'(a)') 'SC-p interaction array:'
 766         do i=iatscp_s,iatscp_e
 767           write (iout,'(i3,2(2x,2i3))') &
 768               i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
 769         enddo
 770       endif ! lprint
 771 ! Partition local interactions
 772 #ifdef MPI
 773       call int_bounds(nres_molec(1)-2,loc_start,loc_end)
 774       loc_start=loc_start+1
 775       loc_end=loc_end+1
 776       call int_bounds(nres_molec(1)-2,ithet_start,ithet_end)
 777       ithet_start=ithet_start+2
 778       ithet_end=ithet_end+2
 779       call int_bounds(nct_molec(1)-nnt-2,iturn3_start,iturn3_end)
 780       iturn3_start=iturn3_start+nnt
 781       iphi_start=iturn3_start+2
 782       iturn3_end=iturn3_end+nnt
 783       iphi_end=iturn3_end+2
 784       iturn3_start=iturn3_start-1
 785       iturn3_end=iturn3_end-1
 786       call int_bounds(nres_molec(1)-3,itau_start,itau_end)
 787       itau_start=itau_start+3
 788       itau_end=itau_end+3
 789       call int_bounds(nres_molec(1)-3,iphi1_start,iphi1_end)
 790       iphi1_start=iphi1_start+3
 791       iphi1_end=iphi1_end+3
 792       call int_bounds(nct_molec(1)-nnt-3,iturn4_start,iturn4_end)
 793       iturn4_start=iturn4_start+nnt
 794       iphid_start=iturn4_start+2
 795       iturn4_end=iturn4_end+nnt
 796       iphid_end=iturn4_end+2
 797       iturn4_start=iturn4_start-1
 798       iturn4_end=iturn4_end-1
 799 !      print *,"TUTUTU",nres_molec(1),nres
 800       call int_bounds(nres_molec(1)-2,ibond_start,ibond_end)
 801       ibond_start=ibond_start+1
 802       ibond_end=ibond_end+1
 803       print *,ibond_start,ibond_end
 804       call int_bounds(nct_molec(1)-nnt,ibondp_start,ibondp_end)
 805       ibondp_start=ibondp_start+nnt
 806       ibondp_end=ibondp_end+nnt
 807       call int_bounds1(nres_molec(1)-1,ivec_start,ivec_end)
 808 !      print *,"Processor",myrank,fg_rank,fg_rank1,
 809 !     &  " ivec_start",ivec_start," ivec_end",ivec_end
 810       iset_start=loc_start+2
 811       iset_end=loc_end+2
 812       call int_bounds(nres_molec(1),ilip_start,ilip_end)
 813       ilip_start=ilip_start
 814       ilip_end=ilip_end
 815       call int_bounds(nres_molec(1)-1,itube_start,itube_end)
 816       itube_start=itube_start
 817       itube_end=itube_end
 818       if (ndih_constr.eq.0) then
 819         idihconstr_start=1
 820         idihconstr_end=0
 821       else
 822         call int_bounds(ndih_constr,idihconstr_start,idihconstr_end)
 823       endif
 824       if (ntheta_constr.eq.0) then
 825         ithetaconstr_start=1
 826         ithetaconstr_end=0
 827       else
 828         call int_bounds &
 829        (ntheta_constr,ithetaconstr_start,ithetaconstr_end)
 830       endif
 831
 832 !      nsumgrad=(nres-nnt)*(nres-nnt+1)/2
 833 !      nlen=nres-nnt+1
 834       nsumgrad=(nres-nnt)*(nres-nnt+1)/2
 835       nlen=nres-nnt+1
 836       call int_bounds(nsumgrad,ngrad_start,ngrad_end)
 837       igrad_start=((2*nlen+1) &
 838          -sqrt(float((2*nlen-1)**2-8*(ngrad_start-1))))/2
 839       igrad_end=((2*nlen+1) &
 840          -sqrt(float((2*nlen-1)**2-8*(ngrad_end-1))))/2
 841 !el      allocate(jgrad_start(igrad_start:igrad_end))
 842 !el      allocate(jgrad_end(igrad_start:igrad_end)) !(maxres)
 843       jgrad_start(igrad_start)= &
 844          ngrad_start-(2*nlen-igrad_start)*(igrad_start-1)/2 &
 845          +igrad_start
 846       jgrad_end(igrad_start)=nres
 847       if (igrad_end.gt.igrad_start) jgrad_start(igrad_end)=igrad_end+1
 848       jgrad_end(igrad_end)=ngrad_end-(2*nlen-igrad_end)*(igrad_end-1)/2 &
 849           +igrad_end
 850       do i=igrad_start+1,igrad_end-1
 851         jgrad_start(i)=i+1
 852         jgrad_end(i)=nres
 853       enddo
 854       if (lprint) then
 855         write (*,*) 'Processor:',fg_rank,' CG group',kolor,&
 856        ' absolute rank',myrank,&
 857        ' loc_start',loc_start,' loc_end',loc_end,&
 858        ' ithet_start',ithet_start,' ithet_end',ithet_end,&
 859        ' iphi_start',iphi_start,' iphi_end',iphi_end,&
 860        ' iphid_start',iphid_start,' iphid_end',iphid_end,&
 861        ' ibond_start',ibond_start,' ibond_end',ibond_end,&
 862        ' ibondp_start',ibondp_start,' ibondp_end',ibondp_end,&
 863        ' iturn3_start',iturn3_start,' iturn3_end',iturn3_end,&
 864        ' iturn4_start',iturn4_start,' iturn4_end',iturn4_end,&
 865        ' ivec_start',ivec_start,' ivec_end',ivec_end,&
 866        ' iset_start',iset_start,' iset_end',iset_end,&
 867        ' idihconstr_start',idihconstr_start,' idihconstr_end',&
 868          idihconstr_end
 869        write (*,*) 'Processor:',fg_rank,myrank,' igrad_start',&
 870          igrad_start,' igrad_end',igrad_end,' ngrad_start',ngrad_start,&
 871          ' ngrad_end',ngrad_end
 872        do i=igrad_start,igrad_end
 873          write(*,*) 'Processor:',fg_rank,myrank,i,&
 874           jgrad_start(i),jgrad_end(i)
 875        enddo
 876       endif
 877       if (nfgtasks.gt.1) then
 878         call MPI_Allgather(ivec_start,1,MPI_INTEGER,ivec_displ(0),1,&
 879           MPI_INTEGER,FG_COMM1,IERROR)
 880         iaux=ivec_end-ivec_start+1
 881         call MPI_Allgather(iaux,1,MPI_INTEGER,ivec_count(0),1,&
 882           MPI_INTEGER,FG_COMM1,IERROR)
 883         call MPI_Allgather(iset_start-2,1,MPI_INTEGER,iset_displ(0),1,&
 884           MPI_INTEGER,FG_COMM,IERROR)
 885         iaux=iset_end-iset_start+1
 886         call MPI_Allgather(iaux,1,MPI_INTEGER,iset_count(0),1,&
 887           MPI_INTEGER,FG_COMM,IERROR)
 888         call MPI_Allgather(ibond_start,1,MPI_INTEGER,ibond_displ(0),1,&
 889           MPI_INTEGER,FG_COMM,IERROR)
 890         iaux=ibond_end-ibond_start+1
 891         call MPI_Allgather(iaux,1,MPI_INTEGER,ibond_count(0),1,&
 892           MPI_INTEGER,FG_COMM,IERROR)
 893         call MPI_Allgather(ithet_start,1,MPI_INTEGER,ithet_displ(0),1,&
 894           MPI_INTEGER,FG_COMM,IERROR)
 895         iaux=ithet_end-ithet_start+1
 896         call MPI_Allgather(iaux,1,MPI_INTEGER,ithet_count(0),1,&
 897           MPI_INTEGER,FG_COMM,IERROR)
 898         call MPI_Allgather(iphi_start,1,MPI_INTEGER,iphi_displ(0),1,&
 899           MPI_INTEGER,FG_COMM,IERROR)
 900         iaux=iphi_end-iphi_start+1
 901         call MPI_Allgather(iaux,1,MPI_INTEGER,iphi_count(0),1,&
 902           MPI_INTEGER,FG_COMM,IERROR)
 903         call MPI_Allgather(iphi1_start,1,MPI_INTEGER,iphi1_displ(0),1,&
 904           MPI_INTEGER,FG_COMM,IERROR)
 905         iaux=iphi1_end-iphi1_start+1
 906         call MPI_Allgather(iaux,1,MPI_INTEGER,iphi1_count(0),1,&
 907           MPI_INTEGER,FG_COMM,IERROR)
 908         do i=0,nfgtasks-1
 909           do j=1,nres
 910             ielstart_all(j,i)=0
 911             ielend_all(j,i)=0
 912           enddo
 913         enddo
 914         call MPI_Allgather(iturn3_start,1,MPI_INTEGER,&
 915           iturn3_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
 916         call MPI_Allgather(iturn4_start,1,MPI_INTEGER,&
 917           iturn4_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
 918         call MPI_Allgather(iturn3_end,1,MPI_INTEGER,&
 919           iturn3_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
 920         call MPI_Allgather(iturn4_end,1,MPI_INTEGER,&
 921           iturn4_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
 922         call MPI_Allgather(iatel_s,1,MPI_INTEGER,&
 923           iatel_s_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
 924         call MPI_Allgather(iatel_e,1,MPI_INTEGER,&
 925           iatel_e_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
 926         call MPI_Allgather(ielstart(1),nres,MPI_INTEGER,&
 927           ielstart_all(1,0),nres,MPI_INTEGER,FG_COMM,IERROR)
 928         call MPI_Allgather(ielend(1),nres,MPI_INTEGER,&
 929           ielend_all(1,0),nres,MPI_INTEGER,FG_COMM,IERROR)
 930         if (lprint) then
 931         write (iout,*) "iatel_s_all",(iatel_s_all(i),i=0,nfgtasks)
 932         write (iout,*) "iatel_e_all",(iatel_e_all(i),i=0,nfgtasks)
 933         write (iout,*) "iturn3_start_all",&
 934           (iturn3_start_all(i),i=0,nfgtasks-1)
 935         write (iout,*) "iturn3_end_all",&
 936           (iturn3_end_all(i),i=0,nfgtasks-1)
 937         write (iout,*) "iturn4_start_all",&
 938           (iturn4_start_all(i),i=0,nfgtasks-1)
 939         write (iout,*) "iturn4_end_all",&
 940           (iturn4_end_all(i),i=0,nfgtasks-1)
 941         write (iout,*) "The ielstart_all array"
 942         do i=nnt,nct
 943           write (iout,'(20i4)') i,(ielstart_all(i,j),j=0,nfgtasks-1)
 944         enddo
 945         write (iout,*) "The ielend_all array"
 946         do i=nnt,nct
 947           write (iout,'(20i4)') i,(ielend_all(i,j),j=0,nfgtasks-1)
 948         enddo
 949         call flush(iout)
 950         endif
 951         ntask_cont_from=0
 952         ntask_cont_to=0
 953         itask_cont_from(0)=fg_rank
 954         itask_cont_to(0)=fg_rank
 955         flag=.false.
 956 !el        allocate(iturn3_sent(4,iturn3_start:iturn3_end))
 957 !el        allocate(iturn4_sent(4,iturn4_start:iturn4_end)) !(4,maxres)
 958         do ii=iturn3_start,iturn3_end
 959           call add_int(ii,ii+2,iturn3_sent(1,ii),&
 960                       ntask_cont_to,itask_cont_to,flag)
 961         enddo
 962         do ii=iturn4_start,iturn4_end
 963           call add_int(ii,ii+3,iturn4_sent(1,ii),&
 964                       ntask_cont_to,itask_cont_to,flag)
 965         enddo
 966         do ii=iturn3_start,iturn3_end
 967           call add_int_from(ii,ii+2,ntask_cont_from,itask_cont_from)
 968         enddo
 969         do ii=iturn4_start,iturn4_end
 970           call add_int_from(ii,ii+3,ntask_cont_from,itask_cont_from)
 971         enddo
 972         if (lprint) then
 973         write (iout,*) "After turn3 ntask_cont_from",ntask_cont_from,&
 974          " ntask_cont_to",ntask_cont_to
 975         write (iout,*) "itask_cont_from",&
 976           (itask_cont_from(i),i=1,ntask_cont_from)
 977         write (iout,*) "itask_cont_to",&
 978           (itask_cont_to(i),i=1,ntask_cont_to)
 979         call flush(iout)
 980         endif
 981 !        write (iout,*) "Loop forward"
 982 !        call flush(iout)
 983         do i=iatel_s,iatel_e
 984 !          write (iout,*) "from loop i=",i
 985 !          call flush(iout)
 986           do j=ielstart(i),ielend(i)
 987             call add_int_from(i,j,ntask_cont_from,itask_cont_from)
 988           enddo
 989         enddo
 990 !        write (iout,*) "Loop backward iatel_e-1",iatel_e-1,
 991 !     &     " iatel_e",iatel_e
 992 !        call flush(iout)
 993         nat_sent=0
 994         do i=iatel_s,iatel_e
 995 !          write (iout,*) "i",i," ielstart",ielstart(i),
 996 !     &      " ielend",ielend(i)
 997 !          call flush(iout)
 998           flag=.false.
 999           do j=ielstart(i),ielend(i)
1000             call add_int(i,j,iint_sent(1,j,nat_sent+1),ntask_cont_to,&
1001                         itask_cont_to,flag)
1002           enddo
1003           if (flag) then
1004             nat_sent=nat_sent+1
1005             iat_sent(nat_sent)=i
1006           endif
1007         enddo
1008         if (lprint) then
1009         write (iout,*)"After longrange ntask_cont_from",ntask_cont_from,&
1010          " ntask_cont_to",ntask_cont_to
1011         write (iout,*) "itask_cont_from",&
1012           (itask_cont_from(i),i=1,ntask_cont_from)
1013         write (iout,*) "itask_cont_to",&
1014           (itask_cont_to(i),i=1,ntask_cont_to)
1015         call flush(iout)
1016         write (iout,*) "iint_sent"
1017         do i=1,nat_sent
1018           ii=iat_sent(i)
1019           write (iout,'(20i4)') ii,(j,(iint_sent(k,j,i),k=1,4),&
1020             j=ielstart(ii),ielend(ii))
1021         enddo
1022         write (iout,*) "iturn3_sent iturn3_start",iturn3_start,&
1023           " iturn3_end",iturn3_end
1024         write (iout,'(20i4)') (i,(iturn3_sent(j,i),j=1,4),&
1025            i=iturn3_start,iturn3_end)
1026         write (iout,*) "iturn4_sent iturn4_start",iturn4_start,&
1027           " iturn4_end",iturn4_end
1028         write (iout,'(20i4)') (i,(iturn4_sent(j,i),j=1,4),&
1029            i=iturn4_start,iturn4_end)
1030         call flush(iout)
1031         endif
1032         call MPI_Gather(ntask_cont_from,1,MPI_INTEGER,&
1033          ntask_cont_from_all,1,MPI_INTEGER,king,FG_COMM,IERR)
1034 !        write (iout,*) "Gather ntask_cont_from ended"
1035 !        call flush(iout)
1036         call MPI_Gather(itask_cont_from(0),nfgtasks,MPI_INTEGER,&
1037          itask_cont_from_all(0,0),nfgtasks,MPI_INTEGER,king,&
1038          FG_COMM,IERR)
1039 !        write (iout,*) "Gather itask_cont_from ended"
1040 !        call flush(iout)
1041         call MPI_Gather(ntask_cont_to,1,MPI_INTEGER,ntask_cont_to_all,&
1042          1,MPI_INTEGER,king,FG_COMM,IERR)
1043 !        write (iout,*) "Gather ntask_cont_to ended"
1044 !        call flush(iout)
1045         call MPI_Gather(itask_cont_to,nfgtasks,MPI_INTEGER,&
1046          itask_cont_to_all,nfgtasks,MPI_INTEGER,king,FG_COMM,IERR)
1047 !        write (iout,*) "Gather itask_cont_to ended"
1048 !        call flush(iout)
1049         if (fg_rank.eq.king) then
1050           write (iout,*)"Contact receive task map (proc, #tasks, tasks)"
1051           do i=0,nfgtasks-1
1052             write (iout,'(20i4)') i,ntask_cont_from_all(i),&
1053               (itask_cont_from_all(j,i),j=1,ntask_cont_from_all(i))
1054           enddo
1055           write (iout,*)
1056           call flush(iout)
1057           write (iout,*) "Contact send task map (proc, #tasks, tasks)"
1058           do i=0,nfgtasks-1
1059             write (iout,'(20i4)') i,ntask_cont_to_all(i),&
1060              (itask_cont_to_all(j,i),j=1,ntask_cont_to_all(i))
1061           enddo
1062           write (iout,*)
1063           call flush(iout)
1064 ! Check if every send will have a matching receive
1065           ncheck_to=0
1066           ncheck_from=0
1067           do i=0,nfgtasks-1
1068             ncheck_to=ncheck_to+ntask_cont_to_all(i)
1069             ncheck_from=ncheck_from+ntask_cont_from_all(i)
1070           enddo
1071           write (iout,*) "Control sums",ncheck_from,ncheck_to
1072           if (ncheck_from.ne.ncheck_to) then
1073             write (iout,*) "Error: #receive differs from #send."
1074             write (iout,*) "Terminating program...!"
1075             call flush(iout)
1076             flag=.false.
1077           else
1078             flag=.true.
1079             do i=0,nfgtasks-1
1080               do j=1,ntask_cont_to_all(i)
1081                 ii=itask_cont_to_all(j,i)
1082                 do k=1,ntask_cont_from_all(ii)
1083                   if (itask_cont_from_all(k,ii).eq.i) then
1084                     if(lprint)write(iout,*)"Matching send/receive",i,ii
1085                     exit
1086                   endif
1087                 enddo
1088                 if (k.eq.ntask_cont_from_all(ii)+1) then
1089                   flag=.false.
1090                   write (iout,*) "Error: send by",j," to",ii,&
1091                     " would have no matching receive"
1092                 endif
1093               enddo
1094             enddo
1095           endif
1096           if (.not.flag) then
1097             write (iout,*) "Unmatched sends; terminating program"
1098             call flush(iout)
1099           endif
1100         endif
1101         call MPI_Bcast(flag,1,MPI_LOGICAL,king,FG_COMM,IERROR)
1102 !        write (iout,*) "flag broadcast ended flag=",flag
1103 !        call flush(iout)
1104         if (.not.flag) then
1105           call MPI_Finalize(IERROR)
1106           stop "Error in INIT_INT_TABLE: unmatched send/receive."
1107         endif
1108         call MPI_Comm_group(FG_COMM,fg_group,IERR)
1109 !        write (iout,*) "MPI_Comm_group ended"
1110 !        call flush(iout)
1111         call MPI_Group_incl(fg_group,ntask_cont_from+1,&
1112           itask_cont_from(0),CONT_FROM_GROUP,IERR)
1113         call MPI_Group_incl(fg_group,ntask_cont_to+1,itask_cont_to(0),&
1114           CONT_TO_GROUP,IERR)
1115         do i=1,nat_sent
1116           ii=iat_sent(i)
1117           iaux=4*(ielend(ii)-ielstart(ii)+1)
1118           call MPI_Group_translate_ranks(fg_group,iaux,&
1119             iint_sent(1,ielstart(ii),i),CONT_TO_GROUP,&
1120             iint_sent_local(1,ielstart(ii),i),IERR )
1121 !          write (iout,*) "Ranks translated i=",i
1122 !          call flush(iout)
1123         enddo
1124         iaux=4*(iturn3_end-iturn3_start+1)
1125         call MPI_Group_translate_ranks(fg_group,iaux,&
1126            iturn3_sent(1,iturn3_start),CONT_TO_GROUP,&
1127            iturn3_sent_local(1,iturn3_start),IERR)
1128         iaux=4*(iturn4_end-iturn4_start+1)
1129         call MPI_Group_translate_ranks(fg_group,iaux,&
1130            iturn4_sent(1,iturn4_start),CONT_TO_GROUP,&
1131            iturn4_sent_local(1,iturn4_start),IERR)
1132         if (lprint) then
1133         write (iout,*) "iint_sent_local"
1134         do i=1,nat_sent
1135           ii=iat_sent(i)
1136           write (iout,'(20i4)') ii,(j,(iint_sent_local(k,j,i),k=1,4),&
1137             j=ielstart(ii),ielend(ii))
1138           call flush(iout)
1139         enddo
1140         write (iout,*) "iturn3_sent_local iturn3_start",iturn3_start,&
1141           " iturn3_end",iturn3_end
1142         write (iout,'(20i4)') (i,(iturn3_sent_local(j,i),j=1,4),&
1143            i=iturn3_start,iturn3_end)
1144         write (iout,*) "iturn4_sent_local iturn4_start",iturn4_start,&
1145           " iturn4_end",iturn4_end
1146         write (iout,'(20i4)') (i,(iturn4_sent_local(j,i),j=1,4),&
1147            i=iturn4_start,iturn4_end)
1148         call flush(iout)
1149         endif
1150         call MPI_Group_free(fg_group,ierr)
1151         call MPI_Group_free(cont_from_group,ierr)
1152         call MPI_Group_free(cont_to_group,ierr)
1153         call MPI_Type_contiguous(3,MPI_DOUBLE_PRECISION,MPI_UYZ,IERROR)
1154         call MPI_Type_commit(MPI_UYZ,IERROR)
1155         call MPI_Type_contiguous(18,MPI_DOUBLE_PRECISION,MPI_UYZGRAD,&
1156           IERROR)
1157         call MPI_Type_commit(MPI_UYZGRAD,IERROR)
1158         call MPI_Type_contiguous(2,MPI_DOUBLE_PRECISION,MPI_MU,IERROR)
1159         call MPI_Type_commit(MPI_MU,IERROR)
1160         call MPI_Type_contiguous(4,MPI_DOUBLE_PRECISION,MPI_MAT1,IERROR)
1161         call MPI_Type_commit(MPI_MAT1,IERROR)
1162         call MPI_Type_contiguous(8,MPI_DOUBLE_PRECISION,MPI_MAT2,IERROR)
1163         call MPI_Type_commit(MPI_MAT2,IERROR)
1164         call MPI_Type_contiguous(6,MPI_DOUBLE_PRECISION,MPI_THET,IERROR)
1165         call MPI_Type_commit(MPI_THET,IERROR)
1166         call MPI_Type_contiguous(9,MPI_DOUBLE_PRECISION,MPI_GAM,IERROR)
1167         call MPI_Type_commit(MPI_GAM,IERROR)
1168
1169 !el        allocate(lentyp(0:nfgtasks-1))
1170 #ifndef MATGATHER
1171 ! 9/22/08 Derived types to send matrices which appear in correlation terms
1172         do i=0,nfgtasks-1
1173           if (ivec_count(i).eq.ivec_count(0)) then
1174             lentyp(i)=0
1175           else
1176             lentyp(i)=1
1177           endif
1178         enddo
1179         do ind_typ=lentyp(0),lentyp(nfgtasks-1)
1180         if (ind_typ.eq.0) then
1181           ichunk=ivec_count(0)
1182         else
1183           ichunk=ivec_count(1)
1184         endif
1185 !        do i=1,4
1186 !          blocklengths(i)=4
1187 !        enddo
1188 !        displs(1)=0
1189 !        do i=2,4
1190 !          displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1191 !        enddo
1192 !        do i=1,4
1193 !          blocklengths(i)=blocklengths(i)*ichunk
1194 !        enddo
1195 !        write (iout,*) "blocklengths and displs"
1196 !        do i=1,4
1197 !          write (iout,*) i,blocklengths(i),displs(i)
1198 !        enddo
1199 !        call flush(iout)
1200 !        call MPI_Type_indexed(4,blocklengths(1),displs(1),
1201 !     &    MPI_DOUBLE_PRECISION,MPI_ROTAT1(ind_typ),IERROR)
1202 !        call MPI_Type_commit(MPI_ROTAT1(ind_typ),IERROR)
1203 !        write (iout,*) "MPI_ROTAT1",MPI_ROTAT1
1204 !        do i=1,4
1205 !          blocklengths(i)=2
1206 !        enddo
1207 !        displs(1)=0
1208 !        do i=2,4
1209 !          displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1210 !        enddo
1211 !        do i=1,4
1212 !          blocklengths(i)=blocklengths(i)*ichunk
1213 !        enddo
1214 !        write (iout,*) "blocklengths and displs"
1215 !        do i=1,4
1216 !          write (iout,*) i,blocklengths(i),displs(i)
1217 !        enddo
1218 !        call flush(iout)
1219 !        call MPI_Type_indexed(4,blocklengths(1),displs(1),
1220 !     &    MPI_DOUBLE_PRECISION,MPI_ROTAT2(ind_typ),IERROR)
1221 !        call MPI_Type_commit(MPI_ROTAT2(ind_typ),IERROR)
1222 !        write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
1223         do i=1,8
1224           blocklengths(i)=2
1225         enddo
1226         displs(1)=0
1227         do i=2,8
1228           displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1229         enddo
1230         do i=1,15
1231           blocklengths(i)=blocklengths(i)*ichunk
1232         enddo
1233         call MPI_Type_indexed(8,blocklengths,displs,&
1234           MPI_DOUBLE_PRECISION,MPI_PRECOMP11(ind_typ),IERROR)
1235         call MPI_Type_commit(MPI_PRECOMP11(ind_typ),IERROR)
1236         do i=1,8
1237           blocklengths(i)=4
1238         enddo
1239         displs(1)=0
1240         do i=2,8
1241           displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1242         enddo
1243         do i=1,15
1244           blocklengths(i)=blocklengths(i)*ichunk
1245         enddo
1246         call MPI_Type_indexed(8,blocklengths,displs,&
1247           MPI_DOUBLE_PRECISION,MPI_PRECOMP12(ind_typ),IERROR)
1248         call MPI_Type_commit(MPI_PRECOMP12(ind_typ),IERROR)
1249         do i=1,6
1250           blocklengths(i)=4
1251         enddo
1252         displs(1)=0
1253         do i=2,6
1254           displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1255         enddo
1256         do i=1,6
1257           blocklengths(i)=blocklengths(i)*ichunk
1258         enddo
1259         call MPI_Type_indexed(6,blocklengths,displs,&
1260           MPI_DOUBLE_PRECISION,MPI_PRECOMP22(ind_typ),IERROR)
1261         call MPI_Type_commit(MPI_PRECOMP22(ind_typ),IERROR)
1262         do i=1,2
1263           blocklengths(i)=8
1264         enddo
1265         displs(1)=0
1266         do i=2,2
1267           displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1268         enddo
1269         do i=1,2
1270           blocklengths(i)=blocklengths(i)*ichunk
1271         enddo
1272         call MPI_Type_indexed(2,blocklengths,displs,&
1273           MPI_DOUBLE_PRECISION,MPI_PRECOMP23(ind_typ),IERROR)
1274         call MPI_Type_commit(MPI_PRECOMP23(ind_typ),IERROR)
1275         do i=1,4
1276           blocklengths(i)=1
1277         enddo
1278         displs(1)=0
1279         do i=2,4
1280           displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1281         enddo
1282         do i=1,4
1283           blocklengths(i)=blocklengths(i)*ichunk
1284         enddo
1285         call MPI_Type_indexed(4,blocklengths,displs,&
1286           MPI_DOUBLE_PRECISION,MPI_ROTAT_OLD(ind_typ),IERROR)
1287         call MPI_Type_commit(MPI_ROTAT_OLD(ind_typ),IERROR)
1288         enddo
1289 #endif
1290       endif
1291       iint_start=ivec_start+1
1292       iint_end=ivec_end+1
1293       do i=0,nfgtasks-1
1294           iint_count(i)=ivec_count(i)
1295           iint_displ(i)=ivec_displ(i)
1296           ivec_displ(i)=ivec_displ(i)-1
1297           iset_displ(i)=iset_displ(i)-1
1298           ithet_displ(i)=ithet_displ(i)-1
1299           iphi_displ(i)=iphi_displ(i)-1
1300           iphi1_displ(i)=iphi1_displ(i)-1
1301           ibond_displ(i)=ibond_displ(i)-1
1302       enddo
1303       if (nfgtasks.gt.1 .and. fg_rank.eq.king &
1304           .and. (me.eq.0 .or. .not. out1file)) then
1305         write (iout,*) "IVEC_DISPL, IVEC_COUNT, ISET_START, ISET_COUNT"
1306         do i=0,nfgtasks-1
1307           write (iout,*) i,ivec_displ(i),ivec_count(i),iset_displ(i),&
1308             iset_count(i)
1309         enddo
1310         write (iout,*) "iphi_start",iphi_start," iphi_end",iphi_end,&
1311           " iphi1_start",iphi1_start," iphi1_end",iphi1_end
1312         write (iout,*)"IPHI_COUNT, IPHI_DISPL, IPHI1_COUNT, IPHI1_DISPL"
1313         do i=0,nfgtasks-1
1314           write (iout,*) i,iphi_count(i),iphi_displ(i),iphi1_count(i),&
1315             iphi1_displ(i)
1316         enddo
1317         write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',&
1318           nele_int_tot,' electrostatic and ',nscp_int_tot,&
1319           ' SC-p interactions','were distributed among',nfgtasks,&
1320           ' fine-grain processors.'
1321       endif
1322 #else
1323       loc_start=2
1324       loc_end=nres_molec(1)-1
1325       ithet_start=3
1326       ithet_end=nres_molec(1)
1327       iturn3_start=nnt
1328       iturn3_end=nct_molec(1)-3
1329       iturn4_start=nnt
1330       iturn4_end=nct_molec(1)-4
1331       iphi_start=nnt+3
1332       iphi_end=nct_molec(1)
1333       iphi1_start=4
1334       iphi1_end=nres_molec(1)
1335       idihconstr_start=1
1336       idihconstr_end=ndih_constr
1337       ithetaconstr_start=1
1338       ithetaconstr_end=ntheta_constr
1339       iphid_start=iphi_start
1340       iphid_end=iphi_end-1
1341       itau_start=4
1342       itau_end=nres_molec(1)
1343       ibond_start=2
1344       ibond_end=nres_molec(1)-1
1345       ibondp_start=nnt
1346       ibondp_end=nct_molec(1)-1
1347       ivec_start=1
1348       ivec_end=nres_molec(1)-1
1349       iset_start=3
1350       iset_end=nres_molec(1)+1
1351       iint_start=2
1352       iint_end=nres_molec(1)-1
1353       ilip_start=1
1354       ilip_end=nres_molec(1)
1355       itube_start=1
1356       itube_end=nres_molec(1)
1357 #endif
1358 !el       common /przechowalnia/
1359 !      deallocate(iturn3_start_all)
1360 !      deallocate(iturn3_end_all)
1361 !      deallocate(iturn4_start_all)
1362 !      deallocate(iturn4_end_all)
1363 !      deallocate(iatel_s_all)
1364 !      deallocate(iatel_e_all)
1365 !      deallocate(ielstart_all)
1366 !      deallocate(ielend_all)
1367
1368 !      deallocate(ntask_cont_from_all)
1369 !      deallocate(ntask_cont_to_all)
1370 !      deallocate(itask_cont_from_all)
1371 !      deallocate(itask_cont_to_all)
1372 !el----------
1373       return
1374       end subroutine init_int_table
1375 #ifdef MPI
1376 !-----------------------------------------------------------------------------
1377       subroutine add_int(ii,jj,itask,ntask_cont_to,itask_cont_to,flag)
1378
1379 !el      implicit none
1380 !      include "DIMENSIONS"
1381 !      include "COMMON.INTERACT"
1382 !      include "COMMON.SETUP"
1383 !      include "COMMON.IOUNITS"
1384       integer :: ii,jj,ntask_cont_to
1385       integer,dimension(4) :: itask
1386       integer :: itask_cont_to(0:nfgtasks-1)    !(0:max_fg_procs-1)
1387       logical :: flag
1388 !el      integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1389 !el       iturn4_end_all,iatel_s_all,iatel_e_all        !(0:max_fg_procs)
1390 !el      integer,dimension(nres,0:nfgtasks-1) :: ielstart_all,ielend_all        !(maxres,0:max_fg_procs-1)
1391 !el      common /przechowalnia/ iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1392 !el       iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1393       integer :: iproc,isent,k,l
1394 ! Determines whether to send interaction ii,jj to other processors; a given
1395 ! interaction can be sent to at most 2 processors.
1396 ! Sets flag=.true. if interaction ii,jj needs to be sent to at least
1397 ! one processor, otherwise flag is unchanged from the input value.
1398       isent=0
1399       itask(1)=fg_rank
1400       itask(2)=fg_rank
1401       itask(3)=fg_rank
1402       itask(4)=fg_rank
1403 !      write (iout,*) "ii",ii," jj",jj
1404 ! Loop over processors to check if anybody could need interaction ii,jj
1405       do iproc=0,fg_rank-1
1406 ! Check if the interaction matches any turn3 at iproc
1407         do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1408           l=k+2
1409           if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 &
1410          .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) &
1411           then
1412 !            write (iout,*) "turn3 to iproc",iproc," ij",ii,jj,"kl",k,l
1413 !            call flush(iout)
1414             flag=.true.
1415             if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1416               .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1417               isent=isent+1
1418               itask(isent)=iproc
1419               call add_task(iproc,ntask_cont_to,itask_cont_to)
1420             endif
1421           endif
1422         enddo
1423 ! Check if the interaction matches any turn4 at iproc
1424         do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1425           l=k+3
1426           if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 &
1427          .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) &
1428           then
1429 !            write (iout,*) "turn3 to iproc",iproc," ij",ii,jj," kl",k,l
1430 !            call flush(iout)
1431             flag=.true.
1432             if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1433               .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1434               isent=isent+1
1435               itask(isent)=iproc
1436               call add_task(iproc,ntask_cont_to,itask_cont_to)
1437             endif
1438           endif
1439         enddo
1440         if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0 .and. &
1441         iatel_s_all(iproc).le.ii-1 .and. iatel_e_all(iproc).ge.ii-1)then
1442           if (ielstart_all(ii-1,iproc).le.jj-1.and. &
1443               ielend_all(ii-1,iproc).ge.jj-1) then
1444             flag=.true.
1445             if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1446               .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1447               isent=isent+1
1448               itask(isent)=iproc
1449               call add_task(iproc,ntask_cont_to,itask_cont_to)
1450             endif
1451           endif
1452           if (ielstart_all(ii-1,iproc).le.jj+1.and. &
1453               ielend_all(ii-1,iproc).ge.jj+1) then
1454             flag=.true.
1455             if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1456               .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1457               isent=isent+1
1458               itask(isent)=iproc
1459               call add_task(iproc,ntask_cont_to,itask_cont_to)
1460             endif
1461           endif
1462         endif
1463       enddo
1464       return
1465       end subroutine add_int
1466 !-----------------------------------------------------------------------------
1467       subroutine add_int_from(ii,jj,ntask_cont_from,itask_cont_from)
1468
1469 !el      use MPI_data
1470 !el      implicit none
1471 !      include "DIMENSIONS"
1472 !      include "COMMON.INTERACT"
1473 !      include "COMMON.SETUP"
1474 !      include "COMMON.IOUNITS"
1475       integer :: ii,jj,itask(2),ntask_cont_from,&
1476        itask_cont_from(0:nfgtasks-1)    !(0:max_fg_procs)
1477       logical :: flag
1478 !el      integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,&
1479 !el       iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all       !(0:max_fg_procs)
1480 !el      integer,dimension(nres,0:nfgtasks-1) :: ielstart_all,ielend_all        !(maxres,0:max_fg_procs-1)
1481 !el      common /przechowalnia/ iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1482 !el       iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1483       integer :: iproc,k,l
1484       do iproc=fg_rank+1,nfgtasks-1
1485         do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1486           l=k+2
1487           if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 &
1488          .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) &
1489           then
1490 !            write (iout,*)"turn3 from iproc",iproc," ij",ii,jj," kl",k,l
1491             call add_task(iproc,ntask_cont_from,itask_cont_from)
1492           endif
1493         enddo
1494         do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1495           l=k+3
1496           if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 &
1497          .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) &
1498           then
1499 !            write (iout,*)"turn4 from iproc",iproc," ij",ii,jj," kl",k,l
1500             call add_task(iproc,ntask_cont_from,itask_cont_from)
1501           endif
1502         enddo
1503         if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0) then
1504           if (ii+1.ge.iatel_s_all(iproc).and.ii+1.le.iatel_e_all(iproc)) &
1505           then
1506             if (jj+1.ge.ielstart_all(ii+1,iproc).and. &
1507                 jj+1.le.ielend_all(ii+1,iproc)) then
1508               call add_task(iproc,ntask_cont_from,itask_cont_from)
1509             endif
1510             if (jj-1.ge.ielstart_all(ii+1,iproc).and. &
1511                 jj-1.le.ielend_all(ii+1,iproc)) then
1512               call add_task(iproc,ntask_cont_from,itask_cont_from)
1513             endif
1514           endif
1515           if (ii-1.ge.iatel_s_all(iproc).and.ii-1.le.iatel_e_all(iproc)) &
1516           then
1517             if (jj-1.ge.ielstart_all(ii-1,iproc).and. &
1518                 jj-1.le.ielend_all(ii-1,iproc)) then
1519               call add_task(iproc,ntask_cont_from,itask_cont_from)
1520             endif
1521             if (jj+1.ge.ielstart_all(ii-1,iproc).and. &
1522                 jj+1.le.ielend_all(ii-1,iproc)) then
1523                call add_task(iproc,ntask_cont_from,itask_cont_from)
1524             endif
1525           endif
1526         endif
1527       enddo
1528       return
1529       end subroutine add_int_from
1530 !-----------------------------------------------------------------------------
1531       subroutine add_task(iproc,ntask_cont,itask_cont)
1532
1533 !el      use MPI_data
1534 !el      implicit none
1535 !      include "DIMENSIONS"
1536       integer :: iproc,ntask_cont,itask_cont(0:nfgtasks-1)      !(0:max_fg_procs-1)
1537       integer :: ii
1538       do ii=1,ntask_cont
1539         if (itask_cont(ii).eq.iproc) return
1540       enddo
1541       ntask_cont=ntask_cont+1
1542       itask_cont(ntask_cont)=iproc
1543       return
1544       end subroutine add_task
1545 #endif
1546 !-----------------------------------------------------------------------------
1547 #if defined MPI || defined WHAM_RUN
1548       subroutine int_partition(int_index,lower_index,upper_index,atom,&
1549        at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
1550
1551 !      implicit real*8 (a-h,o-z)
1552 !      include 'DIMENSIONS'
1553 !      include 'COMMON.IOUNITS'
1554       integer :: int_index,lower_index,upper_index,atom,at_start,at_end,&
1555        first_atom,last_atom,int_gr,jat_start,jat_end,int_index_old
1556       logical :: lprn
1557       lprn=.false.
1558       if (lprn) write (iout,*) 'int_index=',int_index
1559       int_index_old=int_index
1560       int_index=int_index+last_atom-first_atom+1
1561       if (lprn) &
1562          write (iout,*) 'int_index=',int_index,&
1563                      ' int_index_old',int_index_old,&
1564                      ' lower_index=',lower_index,&
1565                      ' upper_index=',upper_index,&
1566                      ' atom=',atom,' first_atom=',first_atom,&
1567                      ' last_atom=',last_atom
1568       if (int_index.ge.lower_index) then
1569         int_gr=int_gr+1
1570         if (at_start.eq.0) then
1571           at_start=atom
1572           jat_start=first_atom-1+lower_index-int_index_old
1573         else
1574           jat_start=first_atom
1575         endif
1576         if (lprn) write (iout,*) 'jat_start',jat_start
1577         if (int_index.ge.upper_index) then
1578           at_end=atom
1579           jat_end=first_atom-1+upper_index-int_index_old
1580           return 1
1581         else
1582           jat_end=last_atom
1583         endif
1584         if (lprn) write (iout,*) 'jat_end',jat_end
1585       endif
1586       return
1587       end subroutine int_partition
1588 #endif
1589 !-----------------------------------------------------------------------------
1590 #ifndef CLUSTER
1591       subroutine hpb_partition
1592
1593 !      implicit real*8 (a-h,o-z)
1594 !      include 'DIMENSIONS'
1595 #ifdef MPI
1596       include 'mpif.h'
1597 #endif
1598 !      include 'COMMON.SBRIDGE'
1599 !      include 'COMMON.IOUNITS'
1600 !      include 'COMMON.SETUP'
1601 #ifdef MPI
1602       call int_bounds(nhpb,link_start,link_end)
1603       write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
1604         ' absolute rank',MyRank,&
1605         ' nhpb',nhpb,' link_start=',link_start,&
1606         ' link_end',link_end
1607 #else
1608       link_start=1
1609       link_end=nhpb
1610 #endif
1611       return
1612       end subroutine hpb_partition
1613 #endif
1614 !-----------------------------------------------------------------------------
1615 ! misc.f in module io_base
1616 !-----------------------------------------------------------------------------
1617 !-----------------------------------------------------------------------------
1618 ! parmread.F
1619 !-----------------------------------------------------------------------------
1620       subroutine getenv_loc(var, val)
1621
1622       character(*) :: var, val
1623
1624 #ifdef WINIFL
1625       character(len=2000) :: line
1626 !el      external ilen
1627
1628       open (196,file='env',status='old',readonly,shared)
1629       iread=0
1630 !      write(*,*)'looking for ',var
1631 10    read(196,*,err=11,end=11)line
1632       iread=index(line,var)
1633 !      write(*,*)iread,' ',var,' ',line
1634       if (iread.eq.0) go to 10
1635 !      write(*,*)'---> ',line
1636 11    continue
1637       if(iread.eq.0) then
1638 !       write(*,*)'CHUJ'
1639        val=''
1640       else
1641        iread=iread+ilen(var)+1
1642        read (line(iread:),*,err=12,end=12) val
1643 !       write(*,*)'OK: ',var,' = ',val
1644       endif
1645       close(196)
1646       return
1647 12    val=''
1648       close(196)
1649 #elif (defined CRAY)
1650       integer :: lennam,lenval,ierror
1651 !
1652 !        getenv using a POSIX call, useful on the T3D
1653 !        Sept 1996, comment out error check on advice of H. Pritchard
1654 !
1655       lennam = len(var)
1656       if(lennam.le.0) stop '--error calling getenv--'
1657       call pxfgetenv(var,lennam,val,lenval,ierror)
1658 !-HP- if(ierror.ne.0) stop '--error returned by pxfgetenv--'
1659 #else
1660       call getenv(var,val)
1661 #endif
1662
1663       return
1664       end subroutine getenv_loc
1665 !-----------------------------------------------------------------------------
1666 ! readrtns_CSA.F
1667 !-----------------------------------------------------------------------------
1668       subroutine setup_var
1669
1670       integer :: i
1671 !      implicit real*8 (a-h,o-z)
1672 !      include 'DIMENSIONS'
1673 !      include 'COMMON.IOUNITS'
1674 !      include 'COMMON.GEO'
1675 !      include 'COMMON.VAR'
1676 !      include 'COMMON.INTERACT'
1677 !      include 'COMMON.LOCAL'
1678 !      include 'COMMON.NAMES'
1679 !      include 'COMMON.CHAIN'
1680 !      include 'COMMON.FFIELD'
1681 !      include 'COMMON.SBRIDGE'
1682 !      include 'COMMON.HEADER'
1683 !      include 'COMMON.CONTROL'
1684 !      include 'COMMON.DBASE'
1685 !      include 'COMMON.THREAD'
1686 !      include 'COMMON.TIME1'
1687 ! Set up variable list.
1688       ntheta=nres-2
1689       nphi=nres-3
1690       nvar=ntheta+nphi
1691       nside=0
1692       do i=2,nres-1
1693 #ifdef WHAM_RUN
1694         if (itype(i,1).ne.10) then
1695 #else
1696         if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
1697 #endif
1698           nside=nside+1
1699           ialph(i,1)=nvar+nside
1700           ialph(nside,2)=i
1701         endif
1702       enddo
1703       if (indphi.gt.0) then
1704         nvar=nphi
1705       else if (indback.gt.0) then
1706         nvar=nphi+ntheta
1707       else
1708         nvar=nvar+2*nside
1709       endif
1710 !d    write (iout,'(3i4)') (i,ialph(i,1),ialph(i,2),i=2,nres-1)
1711       return
1712       end subroutine setup_var
1713 !-----------------------------------------------------------------------------
1714 ! rescode.f
1715 !-----------------------------------------------------------------------------
1716       integer function rescode(iseq,nam,itype,molecule)
1717
1718       use io_base, only: ucase
1719 !      implicit real*8 (a-h,o-z)
1720 !      include 'DIMENSIONS'
1721 !      include 'COMMON.NAMES'
1722 !      include 'COMMON.IOUNITS'
1723       character(len=3) :: nam   !,ucase
1724       integer :: iseq,itype,i
1725       integer :: molecule
1726       print *,molecule,nam
1727       if (molecule.eq.1) then
1728       if (itype.eq.0) then
1729
1730       do i=-ntyp1_molec(molecule),ntyp1_molec(molecule)
1731         if (ucase(nam).eq.restyp(i,molecule)) then
1732           rescode=i
1733           return
1734         endif
1735       enddo
1736
1737       else
1738
1739       do i=-ntyp1_molec(molecule),ntyp1_molec(molecule)
1740         if (nam(1:1).eq.onelet(i)) then
1741           rescode=i
1742           return
1743         endif
1744       enddo
1745
1746       endif
1747       else if (molecule.eq.2) then
1748       do i=1,ntyp1_molec(molecule)
1749          print *,nam(1:1),restyp(i,molecule)(1:1)
1750         if (nam(1:1).eq.restyp(i,molecule)(1:1)) then
1751           rescode=i
1752           return
1753         endif
1754       enddo
1755       else if (molecule.eq.3) then
1756        write(iout,*) "SUGAR not yet implemented"
1757        stop
1758       else if (molecule.eq.4) then
1759        write(iout,*) "Explicit LIPID not yet implemented"
1760        stop
1761       else if (molecule.eq.5) then
1762       do i=1,ntyp1_molec(molecule)
1763         print *,i,restyp(i,molecule)
1764         if (ucase(nam).eq.restyp(i,molecule)) then
1765           rescode=i
1766           return
1767         endif
1768       enddo
1769       else
1770        write(iout,*) "molecule not defined"
1771       endif
1772       write (iout,10) iseq,nam
1773       stop
1774    10 format ('**** Error - residue',i4,' has an unresolved name ',a3)
1775       end function rescode
1776       integer function sugarcode(sugar,ires)
1777       character sugar
1778       integer ires
1779       if (sugar.eq.'D') then
1780         sugarcode=1
1781       else if (sugar.eq.' ') then
1782         sugarcode=2
1783       else
1784         write (iout,*) 'UNKNOWN sugar type for residue',ires,' ',sugar
1785         stop
1786       endif
1787       return
1788       end function sugarcode
1789
1790 !-----------------------------------------------------------------------------
1791 ! timing.F
1792 !-----------------------------------------------------------------------------
1793 ! $Date: 1994/10/05 16:41:52 $
1794 ! $Revision: 2.2 $
1795 !
1796       subroutine set_timers
1797 !
1798 !el      implicit none
1799 !el      real(kind=8) :: tcpu
1800 !      include 'COMMON.TIME1'
1801 !#ifdef MP
1802 #ifdef MPI
1803       include 'mpif.h'
1804 #endif
1805 ! Diminish the assigned time limit a little so that there is some time to
1806 ! end a batch job
1807 !     timlim=batime-150.0
1808 ! Calculate the initial time, if it is not zero (e.g. for the SUN).
1809       stime=tcpu()
1810 #if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
1811 #ifdef MPI
1812       walltime=MPI_WTIME()
1813       time_reduce=0.0d0
1814       time_allreduce=0.0d0
1815       time_bcast=0.0d0
1816       time_gather=0.0d0
1817       time_sendrecv=0.0d0
1818       time_scatter=0.0d0
1819       time_scatter_fmat=0.0d0
1820       time_scatter_ginv=0.0d0
1821       time_scatter_fmatmult=0.0d0
1822       time_scatter_ginvmult=0.0d0
1823       time_barrier_e=0.0d0
1824       time_barrier_g=0.0d0
1825       time_enecalc=0.0d0
1826       time_sumene=0.0d0
1827       time_lagrangian=0.0d0
1828       time_sumgradient=0.0d0
1829       time_intcartderiv=0.0d0
1830       time_inttocart=0.0d0
1831       time_ginvmult=0.0d0
1832       time_fricmatmult=0.0d0
1833       time_cartgrad=0.0d0
1834       time_bcastc=0.0d0
1835       time_bcast7=0.0d0
1836       time_bcastw=0.0d0
1837       time_intfcart=0.0d0
1838       time_vec=0.0d0
1839       time_mat=0.0d0
1840       time_fric=0.0d0
1841       time_stoch=0.0d0
1842       time_fricmatmult=0.0d0
1843       time_fsample=0.0d0
1844 #endif
1845 #endif
1846 !d    print *,' in SET_TIMERS stime=',stime
1847       return
1848       end subroutine set_timers
1849 !-----------------------------------------------------------------------------
1850 #ifndef CLUSTER
1851       logical function stopx(nf)
1852 ! This function returns .true. if one of the following reasons to exit SUMSL
1853 ! occurs. The "reason" code is stored in WHATSUP passed thru a COMMON block:
1854 !
1855 !... WHATSUP = 0 - go on, no reason to stop. Stopx will return .false.
1856 !...           1 - Time up in current node;
1857 !...           2 - STOP signal was received from another node because the
1858 !...               node's task was accomplished (parallel only);
1859 !...          -1 - STOP signal was received from another node because of error;
1860 !...          -2 - STOP signal was received from another node, because
1861 !...               the node's time was up.
1862 !      implicit real*8 (a-h,o-z)
1863 !      include 'DIMENSIONS'
1864 !el#ifdef WHAM_RUN
1865 !el      use control_data, only:WhatsUp
1866 !el#endif
1867 #ifdef MP
1868 !el      use MPI_data   !include 'COMMON.INFO'
1869       include 'mpif.h'
1870 #endif
1871       integer :: nf
1872 !el      logical :: ovrtim
1873
1874 !      include 'COMMON.IOUNITS'
1875 !      include 'COMMON.TIME1'
1876       integer :: Kwita
1877
1878 !d    print *,'Processor',MyID,' NF=',nf
1879 !d      write (iout,*) "stopx: ",nf
1880 #ifndef WHAM_RUN
1881 #ifndef MPI
1882       if (ovrtim()) then
1883 ! Finish if time is up.
1884          stopx = .true.
1885          WhatsUp=1
1886 #ifdef MPL
1887       else if (mod(nf,100).eq.0) then
1888 ! Other processors might have finished. Check this every 100th function
1889 ! evaluation.
1890 ! Master checks if any other processor has sent accepted conformation(s) to it.
1891          if (MyID.ne.MasterID) call receive_mcm_info
1892          if (MyID.eq.MasterID) call receive_conf
1893 !d       print *,'Processor ',MyID,' is checking STOP: nf=',nf
1894          call recv_stop_sig(Kwita)
1895          if (Kwita.eq.-1) then
1896            write (iout,'(a,i4,a,i5)') 'Processor',&
1897            MyID,' has received STOP signal in STOPX; NF=',nf
1898            write (*,'(a,i4,a,i5)') 'Processor',&
1899            MyID,' has received STOP signal in STOPX; NF=',nf
1900            stopx=.true.
1901            WhatsUp=2
1902          elseif (Kwita.eq.-2) then
1903            write (iout,*) &
1904           'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
1905            write (*,*) &
1906           'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
1907            WhatsUp=-2
1908            stopx=.true.
1909          else if (Kwita.eq.-3) then
1910            write (iout,*) &
1911           'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
1912            write (*,*) &
1913           'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
1914            WhatsUp=-1
1915            stopx=.true.
1916          else
1917            stopx=.false.
1918            WhatsUp=0
1919          endif
1920 #endif
1921       else
1922          stopx = .false.
1923          WhatsUp=0
1924       endif
1925 #else
1926       stopx=.false.
1927 !d      write (iout,*) "stopx set at .false."
1928 #endif
1929
1930 #ifdef OSF
1931 ! Check for FOUND_NAN flag
1932       if (FOUND_NAN) then
1933         write(iout,*)"   ***   stopx : Found a NaN"
1934         stopx=.true.
1935       endif
1936 #endif
1937 #else
1938       if (ovrtim()) then
1939 ! Finish if time is up.
1940          stopx = .true.
1941          WhatsUp=1
1942       else if (cutoffviol) then
1943         stopx = .true.
1944         WhatsUp=2
1945       else
1946         stopx=.false.
1947       endif
1948 #endif
1949       return
1950       end function stopx
1951 !-----------------------------------------------------------------------------
1952 #else
1953       logical function stopx(nf)
1954 !
1955 !     ..................................................................
1956 !
1957 !     *****PURPOSE...
1958 !     THIS FUNCTION MAY SERVE AS THE STOPX (ASYNCHRONOUS INTERRUPTION)
1959 !     FUNCTION FOR THE NL2SOL (NONLINEAR LEAST-SQUARES) PACKAGE AT
1960 !     THOSE INSTALLATIONS WHICH DO NOT WISH TO IMPLEMENT A
1961 !     DYNAMIC STOPX.
1962 !
1963 !     *****ALGORITHM NOTES...
1964 !     AT INSTALLATIONS WHERE THE NL2SOL SYSTEM IS USED
1965 !     INTERACTIVELY, THIS DUMMY STOPX SHOULD BE REPLACED BY A
1966 !     FUNCTION THAT RETURNS .TRUE. IF AND ONLY IF THE INTERRUPT
1967 !     (BREAK) KEY HAS BEEN PRESSED SINCE THE LAST CALL ON STOPX.
1968 !
1969 !     $$$ MODIFIED FOR USE AS  THE TIMER ROUTINE.
1970 !     $$$                              WHEN THE TIME LIMIT HAS BEEN
1971 !     $$$ REACHED     STOPX IS SET TO .TRUE  AND INITIATES (IN ITSUM)
1972 !     $$$ AND ORDERLY EXIT OUT OF SUMSL.  IF ARRAYS IV AND V ARE
1973 !     $$$ SAVED, THE SUMSL ROUTINES CAN BE RESTARTED AT THE SAME
1974 !     $$$ POINT AT WHICH THEY WERE INTERRUPTED.
1975 !
1976 !     ..................................................................
1977 !
1978 !      include 'DIMENSIONS'
1979       integer :: nf
1980 !      logical ovrtim
1981 !      include 'COMMON.IOUNITS'
1982 !      include 'COMMON.TIME1'
1983 #ifdef MPL
1984 !     include 'COMMON.INFO'
1985       integer :: Kwita
1986
1987 !d    print *,'Processor',MyID,' NF=',nf
1988 #endif
1989       if (ovrtim()) then
1990 ! Finish if time is up.
1991          stopx = .true.
1992 #ifdef MPL
1993       else if (mod(nf,100).eq.0) then
1994 ! Other processors might have finished. Check this every 100th function
1995 ! evaluation.
1996 !d       print *,'Processor ',MyID,' is checking STOP: nf=',nf
1997          call recv_stop_sig(Kwita)
1998          if (Kwita.eq.-1) then
1999            write (iout,'(a,i4,a,i5)') 'Processor',&
2000            MyID,' has received STOP signal in STOPX; NF=',nf
2001            write (*,'(a,i4,a,i5)') 'Processor',&
2002            MyID,' has received STOP signal in STOPX; NF=',nf
2003            stopx=.true.
2004          else
2005            stopx=.false.
2006          endif
2007 #endif
2008       else
2009          stopx = .false.
2010       endif
2011       return
2012       end function stopx
2013 #endif
2014 !-----------------------------------------------------------------------------
2015       logical function ovrtim()
2016
2017 !      include 'DIMENSIONS'
2018 !      include 'COMMON.IOUNITS'
2019 !      include 'COMMON.TIME1'
2020 !el      real(kind=8) :: tcpu
2021       real(kind=8) :: curtim
2022 #ifdef MPI
2023       include "mpif.h"
2024       curtim = MPI_Wtime()-walltime
2025 #else
2026       curtim= tcpu()
2027 #endif
2028 !  curtim is the current time in seconds.
2029 !      write (iout,*) "curtim",curtim," timlim",timlim," safety",safety
2030 #ifndef WHAM_RUN
2031       if (curtim .ge. timlim - safety) then
2032         write (iout,'(a,f10.2,a,f10.2,a,f10.2,a)') &
2033         "***************** Elapsed time (",curtim,&
2034         " s) is within the safety limit (",safety,&
2035         " s) of the allocated time (",timlim," s). Terminating."
2036         ovrtim=.true.
2037       else
2038         ovrtim=.false.
2039       endif
2040 #else
2041       ovrtim=.false.
2042 #endif
2043 !elwrite (iout,*) "ovrtim",ovrtim
2044       return
2045       end function ovrtim
2046 !-----------------------------------------------------------------------------
2047       real(kind=8) function tcpu()
2048
2049 !      include 'COMMON.TIME1'
2050       real(kind=8) :: seconds
2051 #ifdef ES9000
2052 !***************************
2053 ! Next definition for EAGLE (ibm-es9000)
2054       real(kind=8) :: micseconds
2055       integer :: rcode
2056       tcpu=cputime(micseconds,rcode)
2057       tcpu=(micseconds/1.0E6) - stime
2058 !***************************
2059 #endif
2060 #ifdef SUN
2061 !***************************
2062 ! Next definitions for sun
2063       REAL(kind=8) ::  ECPU,ETIME,ETCPU
2064       real(kind=8),dimension(2) :: tarray
2065       tcpu=etime(tarray)
2066       tcpu=tarray(1)
2067 !***************************
2068 #endif
2069 #ifdef KSR
2070 !***************************
2071 ! Next definitions for ksr
2072 ! this function uses the ksr timer ALL_SECONDS from the PMON library to
2073 ! return the elapsed time in seconds
2074       tcpu= all_seconds() - stime
2075 !***************************
2076 #endif
2077 #ifdef SGI
2078 !***************************
2079 ! Next definitions for sgi
2080       real(kind=4) :: timar(2), etime
2081       seconds = etime(timar)
2082 !d    print *,'seconds=',seconds,' stime=',stime
2083 !      usrsec = timar(1)
2084 !      syssec = timar(2)
2085       tcpu=seconds - stime
2086 !***************************
2087 #endif
2088
2089 #ifdef LINUX
2090 !***************************
2091 ! Next definitions for sgi
2092       real(kind=4) :: timar(2), etime
2093       seconds = etime(timar)
2094 !d    print *,'seconds=',seconds,' stime=',stime
2095 !      usrsec = timar(1)
2096 !      syssec = timar(2)
2097       tcpu=seconds - stime
2098 !***************************
2099 #endif
2100
2101
2102 #ifdef CRAY
2103 !***************************
2104 ! Next definitions for Cray
2105 !     call date(curdat)
2106 !     curdat=curdat(1:9)
2107 !     call clock(curtim)
2108 !     curtim=curtim(1:8)
2109       cpusec = second()
2110       tcpu=cpusec - stime
2111 !***************************
2112 #endif
2113 #ifdef AIX
2114 !***************************
2115 ! Next definitions for RS6000
2116        integer(kind=4) :: i1,mclock
2117        i1 = mclock()
2118        tcpu = (i1+0.0D0)/100.0D0
2119 #endif
2120 #ifdef WINPGI
2121 !***************************
2122 ! next definitions for windows NT Digital fortran
2123        real(kind=4) :: time_real
2124        call cpu_time(time_real)
2125        tcpu = time_real
2126 #endif
2127 #ifdef WINIFL
2128 !***************************
2129 ! next definitions for windows NT Digital fortran
2130        real(kind=4) :: time_real
2131        call cpu_time(time_real)
2132        tcpu = time_real
2133 #endif
2134       tcpu = 0d0 !el
2135       return
2136       end function tcpu
2137 !-----------------------------------------------------------------------------
2138 #ifndef CLUSTER
2139       subroutine dajczas(rntime,hrtime,mintime,sectime)
2140
2141 !      include 'COMMON.IOUNITS'
2142       integer :: ihr,imn,isc
2143       real(kind=8) :: rntime,hrtime,mintime,sectime
2144       hrtime=rntime/3600.0D0
2145       hrtime=aint(hrtime)
2146       mintime=aint((rntime-3600.0D0*hrtime)/60.0D0)
2147       sectime=aint((rntime-3600.0D0*hrtime-60.0D0*mintime)+0.5D0)
2148       if (sectime.eq.60.0D0) then
2149         sectime=0.0D0
2150         mintime=mintime+1.0D0
2151       endif
2152       ihr=hrtime
2153       imn=mintime
2154       isc=sectime
2155       write (iout,328) ihr,imn,isc
2156   328 FORMAT(//'***** Computation time: ',I4  ,' hours ',I2  ,&
2157                ' minutes ', I2  ,' seconds *****')
2158       return
2159       end subroutine dajczas
2160 !-----------------------------------------------------------------------------
2161       subroutine print_detailed_timing
2162
2163 !el      use MPI_data
2164 !      implicit real*8 (a-h,o-z)
2165 !      include 'DIMENSIONS'
2166 #ifdef MPI
2167       include 'mpif.h'
2168 #endif
2169 !      include 'COMMON.IOUNITS'
2170 !      include 'COMMON.TIME1'
2171 !      include 'COMMON.SETUP'
2172       real(kind=8) :: time1,time_barrier
2173       time_barrier = 0.0d0
2174 #ifdef MPI !el
2175       time1=MPI_WTIME()
2176 #endif !el
2177          write (iout,'(80(1h=)/a/(80(1h=)))') &
2178           "Details of FG communication time"
2179          write (*,'(7(a40,1pe15.5/),40(1h-)/a40,1pe15.5/80(1h=))') &
2180           "BROADCAST:",time_bcast,"REDUCE:",time_reduce,&
2181           "GATHER:",time_gather,&
2182           "SCATTER:",time_scatter,"SENDRECV:",time_sendrecv,&
2183           "BARRIER ene",time_barrier_e,&
2184           "BARRIER grad",time_barrier_g,&
2185           "TOTAL:",&
2186           time_bcast+time_reduce+time_gather+time_scatter+time_sendrecv
2187          write (*,*) fg_rank,myrank,&
2188            ': Total wall clock time',time1-walltime,' sec'
2189          write (*,*) "Processor",fg_rank,myrank,&
2190            ": BROADCAST time",time_bcast," REDUCE time",&
2191             time_reduce," GATHER time",time_gather," SCATTER time",&
2192             time_scatter,&
2193            " SCATTER fmatmult",time_scatter_fmatmult,&
2194            " SCATTER ginvmult",time_scatter_ginvmult,&
2195            " SCATTER fmat",time_scatter_fmat,&
2196            " SCATTER ginv",time_scatter_ginv,&
2197             " SENDRECV",time_sendrecv,&
2198             " BARRIER ene",time_barrier_e,&
2199             " BARRIER GRAD",time_barrier_g,&
2200             " BCAST7",time_bcast7," BCASTC",time_bcastc,&
2201             " BCASTW",time_bcastw," ALLREDUCE",time_allreduce,&
2202             " TOTAL",&
2203             time_bcast+time_reduce+time_gather+time_scatter+ &
2204             time_sendrecv+time_barrier+time_bcastc
2205 !el#endif
2206          write (*,*) "Processor",fg_rank,myrank," enecalc",time_enecalc
2207          write (*,*) "Processor",fg_rank,myrank," sumene",time_sumene
2208          write (*,*) "Processor",fg_rank,myrank," intfromcart",&
2209            time_intfcart
2210          write (*,*) "Processor",fg_rank,myrank," vecandderiv",&
2211            time_vec
2212          write (*,*) "Processor",fg_rank,myrank," setmatrices",&
2213            time_mat
2214          write (*,*) "Processor",fg_rank,myrank," ginvmult",&
2215            time_ginvmult
2216          write (*,*) "Processor",fg_rank,myrank," fricmatmult",&
2217            time_fricmatmult
2218          write (*,*) "Processor",fg_rank,myrank," inttocart",&
2219            time_inttocart
2220          write (*,*) "Processor",fg_rank,myrank," sumgradient",&
2221            time_sumgradient
2222          write (*,*) "Processor",fg_rank,myrank," intcartderiv",&
2223            time_intcartderiv
2224          if (fg_rank.eq.0) then
2225            write (*,*) "Processor",fg_rank,myrank," lagrangian",&
2226              time_lagrangian
2227            write (*,*) "Processor",fg_rank,myrank," cartgrad",&
2228              time_cartgrad
2229          endif
2230       return
2231       end subroutine print_detailed_timing
2232 #endif
2233 !-----------------------------------------------------------------------------
2234 !-----------------------------------------------------------------------------
2235       end module control