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 !      ifirstrun=0
 152       pi=4.0D0*datan(1.0D0)
 153       dwapi=2.0D0*pi
 154       dwapi3=dwapi/3.0D0
 155       pipol=0.5D0*pi
 156       deg2rad=pi/180.0D0
 157       rad2deg=1.0D0/deg2rad
 158       angmin=10.0D0*deg2rad
 159 !el#ifdef CLUSTER
 160 !el      Rgas = 1.987D-3
 161 !el#endif
 162 !
 163 ! Define I/O units.
 164 !
 165       inp=    1
 166       iout=   2
 167       ipdbin= 3
 168       ipdb=   7
 169 #ifdef CLUSTER
 170       imol2= 18
 171       jplot= 19
 172 !el      jstatin=10
 173       imol2=  4
 174       jrms=30
 175 #else
 176       icart = 30
 177       imol2=  4
 178       ithep_pdb=51
 179       irotam_pdb=52
 180       irest1=55
 181       irest2=56
 182       iifrag=57
 183       ientin=18
 184       ientout=19
 185 !rc for write_rmsbank1
 186       izs1=21
 187 !dr  include secondary structure prediction bias
 188       isecpred=27
 189 #endif
 190       igeom=  8
 191       intin=  9
 192       ithep= 11
 193       irotam=12
 194       itorp= 13
 195       itordp= 23
 196       ielep= 14
 197       isidep=15
 198 #if defined(WHAM_RUN) || defined(CLUSTER)
 199       isidep1=22 !wham
 200 #else
 201 !
 202 ! CSA I/O units (separated from others especially for Jooyoung)
 203 !
 204       icsa_rbank=30
 205       icsa_seed=31
 206       icsa_history=32
 207       icsa_bank=33
 208       icsa_bank1=34
 209       icsa_alpha=35
 210       icsa_alpha1=36
 211       icsa_bankt=37
 212       icsa_int=39
 213       icsa_bank_reminimized=38
 214       icsa_native_int=41
 215       icsa_in=40
 216 !rc for ifc error 118
 217       icsa_pdb=42
 218 #endif
 219       iscpp=25
 220       icbase=16
 221       ifourier=20
 222       istat= 17
 223       ibond = 28
 224       isccor = 29
 225 #ifdef WHAM_RUN
 226 !
 227 ! WHAM files
 228 !
 229       ihist=30
 230       iweight=31
 231       izsc=32
 232 #endif
 233       ibond_nucl=126
 234       ithep_nucl=127
 235       irotam_nucl=128
 236       itorp_nucl= 129
 237       itordp_nucl= 130
 238 !      ielep_nucl= 131
 239       isidep_nucl=132
 240       iscpp_nucl=133
 241       isidep_scbase=141
 242       isidep_pepbase=142
 243       isidep_scpho=143
 244       isidep_peppho=144
 245
 246       iliptranpar=60
 247
 248       itube=61
 249 !     LIPID MARTINI
 250       ilipbond=301
 251       ilipnonbond=302
 252 !     IONS
 253       iion=401
 254       iionnucl=402
 255       iiontran=403 ! this is parameter file for transition metals
 256 #if defined(WHAM_RUN) || defined(CLUSTER)
 257 !
 258 ! setting the mpi variables for WHAM
 259 !
 260       fgprocs=1
 261       nfgtasks=1
 262       nfgtasks1=1
 263 #endif
 264 !
 265 ! Set default weights of the energy terms.
 266 !
 267       wsc=1.0D0 ! in wham:  wlong=1.0D0
 268       welec=1.0D0
 269       wtor =1.0D0
 270       wang =1.0D0
 271       wscloc=1.0D0
 272       wstrain=1.0D0
 273 !
 274 ! Zero out tables.
 275 !
 276 !      print '(a,$)','Inside initialize'
 277 !      call memmon_print_usage()
 278
 279 !      do i=1,maxres2
 280 !       do j=1,3
 281 !         c(j,i)=0.0D0
 282 !         dc(j,i)=0.0D0
 283 !       enddo
 284 !      enddo
 285 !      do i=1,maxres
 286 !       do j=1,3
 287 !         xloc(j,i)=0.0D0
 288 !        enddo
 289 !      enddo
 290 !      do i=1,ntyp
 291 !       do j=1,ntyp
 292 !         aa(i,j)=0.0D0
 293 !         bb(i,j)=0.0D0
 294 !         augm(i,j)=0.0D0
 295 !         sigma(i,j)=0.0D0
 296 !         r0(i,j)=0.0D0
 297 !         chi(i,j)=0.0D0
 298 !        enddo
 299 !       do j=1,2
 300 !         bad(i,j)=0.0D0
 301 !        enddo
 302 !       chip(i)=0.0D0
 303 !       alp(i)=0.0D0
 304 !       sigma0(i)=0.0D0
 305 !       sigii(i)=0.0D0
 306 !       rr0(i)=0.0D0
 307 !       a0thet(i)=0.0D0
 308 !       do j=1,2
 309 !         do ichir1=-1,1
 310 !          do ichir2=-1,1
 311 !          athet(j,i,ichir1,ichir2)=0.0D0
 312 !          bthet(j,i,ichir1,ichir2)=0.0D0
 313 !          enddo
 314 !         enddo
 315 !        enddo
 316 !        do j=0,3
 317 !         polthet(j,i)=0.0D0
 318 !        enddo
 319 !       do j=1,3
 320 !         gthet(j,i)=0.0D0
 321 !        enddo
 322 !       theta0(i)=0.0D0
 323 !       sig0(i)=0.0D0
 324 !       sigc0(i)=0.0D0
 325 !       do j=1,maxlob
 326 !         bsc(j,i)=0.0D0
 327 !         do k=1,3
 328 !           censc(k,j,i)=0.0D0
 329 !          enddo
 330 !          do k=1,3
 331 !           do l=1,3
 332 !             gaussc(l,k,j,i)=0.0D0
 333 !            enddo
 334 !          enddo
 335 !         nlob(i)=0
 336 !        enddo
 337 !      enddo
 338 !      nlob(ntyp1)=0
 339 !      dsc(ntyp1)=0.0D0
 340 !      do i=-maxtor,maxtor
 341 !        itortyp(i)=0
 342 !c      write (iout,*) "TU DOCHODZE",i,itortyp(i)
 343 !       do iblock=1,2
 344 !        do j=-maxtor,maxtor
 345 !          do k=1,maxterm
 346 !            v1(k,j,i,iblock)=0.0D0
 347 !            v2(k,j,i,iblock)=0.0D0
 348 !          enddo
 349 !        enddo
 350 !        enddo
 351 !      enddo
 352 !      do iblock=1,2
 353 !       do i=-maxtor,maxtor
 354 !        do j=-maxtor,maxtor
 355 !         do k=-maxtor,maxtor
 356 !          do l=1,maxtermd_1
 357 !            v1c(1,l,i,j,k,iblock)=0.0D0
 358 !            v1s(1,l,i,j,k,iblock)=0.0D0
 359 !            v1c(2,l,i,j,k,iblock)=0.0D0
 360 !            v1s(2,l,i,j,k,iblock)=0.0D0
 361 !          enddo !l
 362 !          do l=1,maxtermd_2
 363 !           do m=1,maxtermd_2
 364 !            v2c(m,l,i,j,k,iblock)=0.0D0
 365 !            v2s(m,l,i,j,k,iblock)=0.0D0
 366 !           enddo !m
 367 !          enddo !l
 368 !        enddo !k
 369 !       enddo !j
 370 !      enddo !i
 371 !      enddo !iblock
 372
 373 !      do i=1,maxres
 374 !       itype(i,1)=0
 375 !       itel(i)=0
 376 !      enddo
 377 ! Initialize the bridge arrays
 378       ns=0
 379       nss=0
 380       nhpb=0
 381 !      do i=1,maxss
 382 !       iss(i)=0
 383 !      enddo
 384 !      do i=1,maxdim
 385 !       dhpb(i)=0.0D0
 386 !      enddo
 387 !      do i=1,maxres
 388 !       ihpb(i)=0
 389 !       jhpb(i)=0
 390 !      enddo
 391 !
 392 ! Initialize timing.
 393 !
 394       call set_timers
 395 !
 396 ! Initialize variables used in minimization.
 397 !
 398 !c     maxfun=5000
 399 !c     maxit=2000
 400       maxfun=500
 401       maxit=200
 402       tolf=1.0D-2
 403       rtolf=5.0D-4
 404 !
 405 ! Initialize the variables responsible for the mode of gradient storage.
 406 !
 407       nfl=0
 408       icg=1
 409
 410 #ifdef WHAM_RUN
 411       allocate(iww(max_eneW))
 412       do i=1,14
 413         do j=1,14
 414           if (print_order(i).eq.j) then
 415             iww(print_order(i))=j
 416             goto 1121
 417           endif
 418         enddo
 419 1121    continue
 420       enddo
 421 #endif
 422
 423 #if defined(WHAM_RUN) || defined(CLUSTER)
 424       ndih_constr=0
 425
 426 !      allocate(ww0(max_eneW))
 427 !      ww0 = reshape((/1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,&
 428 !          1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,&
 429 !          1.0d0,0.0d0,0.0/), shape(ww0))
 430 !
 431       calc_grad=.false.
 432 ! Set timers and counters for the respective routines
 433       t_func = 0.0d0
 434       t_grad = 0.0d0
 435       t_fhel = 0.0d0
 436       t_fbet = 0.0d0
 437       t_ghel = 0.0d0
 438       t_gbet = 0.0d0
 439       t_viol = 0.0d0
 440       t_gviol = 0.0d0
 441       n_func = 0
 442       n_grad = 0
 443       n_fhel = 0
 444       n_fbet = 0
 445       n_ghel = 0
 446       n_gbet = 0
 447       n_viol = 0
 448       n_gviol = 0
 449       n_map = 0
 450 #endif
 451 !
 452 ! Initialize constants used to split the energy into long- and short-range
 453 ! components
 454 !
 455       r_cut=2.0d0
 456       rlamb=0.3d0
 457 #ifndef SPLITELE
 458       nprint_ene=nprint_ene-1
 459 #endif
 460       return
 461       end subroutine initialize
 462 !-----------------------------------------------------------------------------
 463       subroutine init_int_table
 464
 465       use geometry, only:int_bounds1
 466 !el      use MPI_data
 467 !el      implicit none
 468 !      implicit real*8 (a-h,o-z)
 469 !      include 'DIMENSIONS'
 470 #ifdef MPI
 471       include 'mpif.h'
 472       integer,dimension(15) :: blocklengths,displs
 473 #endif
 474 !      include 'COMMON.CONTROL'
 475 !      include 'COMMON.SETUP'
 476 !      include 'COMMON.CHAIN'
 477 !      include 'COMMON.INTERACT'
 478 !      include 'COMMON.LOCAL'
 479 !      include 'COMMON.SBRIDGE'
 480 !      include 'COMMON.TORCNSTR'
 481 !      include 'COMMON.IOUNITS'
 482 !      include 'COMMON.DERIV'
 483 !      include 'COMMON.CONTACTS'
 484 !el      integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,&
 485 !el        iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all  !(0:max_fg_procs)
 486 !el      integer,dimension(nres,0:nfgtasks) :: ielstart_all,&
 487 !el        ielend_all !(maxres,0:max_fg_procs-1)
 488 !el      integer,dimension(0:nfgtasks-1) :: ntask_cont_from_all,&
 489 !el        ntask_cont_to_all !(0:max_fg_procs-1),
 490 !el      integer,dimension(0:nfgtasks-1,0:nfgtasks-1) :: itask_cont_from_all,&
 491 !el        itask_cont_to_all !(0:max_fg_procs-1,0:max_fg_procs-1)
 492
 493 !el      common /przechowalnia/ iturn3_start_all,iturn3_end_all,&
 494 !el        iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all,&
 495 !el        ielstart_all,ielend_all,ntask_cont_from_all,itask_cont_from_all,&
 496 !el        ntask_cont_to_all,itask_cont_to_all
 497
 498       integer :: FG_GROUP,CONT_FROM_GROUP,CONT_TO_GROUP
 499       logical :: scheck,lprint,flag
 500
 501 !el local variables
 502       integer :: ind_scint=0,ind_scint_old,ii,jj,i,j,iint,itmp
 503       integer :: ind_scint_nucl=0
 504 #ifdef MPI
 505       integer :: my_sc_int(0:nfgtasks-1),my_ele_int(0:nfgtasks-1)
 506       integer :: my_sc_intt(0:nfgtasks),my_ele_intt(0:nfgtasks)
 507       integer :: n_sc_int_tot,my_sc_inde,my_sc_inds,ind_sctint,npept
 508       integer :: n_sc_int_tot_nucl,my_sc_inde_nucl,my_sc_inds_nucl, &
 509          ind_sctint_nucl,npept_nucl
 510
 511       integer :: nele_int_tot,my_ele_inds,my_ele_inde,ind_eleint_old,&
 512             ind_eleint,ijunk,nele_int_tot_vdw,my_ele_inds_vdw,&
 513             my_ele_inde_vdw,ind_eleint_vdw,ind_eleint_vdw_old,&
 514             nscp_int_tot,my_scp_inds,my_scp_inde,ind_scpint,&
 515             ind_scpint_old,nsumgrad,nlen,ngrad_start,ngrad_end,&
 516             ierror,k,ierr,iaux,ncheck_to,ncheck_from,ind_typ,&
 517             ichunk,int_index_old,ibra
 518       integer :: nele_int_tot_nucl,my_ele_inds_nucl,my_ele_inde_nucl,&
 519             ind_eleint_old_nucl,ind_eleint_nucl,nele_int_tot_vdw_nucl,&
 520             my_ele_inds_vdw_nucl,my_ele_inde_vdw_nucl,ind_eleint_vdw_nucl,&
 521             ind_eleint_vdw_old_nucl,nscp_int_tot_nucl,my_scp_inds_nucl,&
 522             my_scp_inde_nucl,ind_scpint_nucl,ind_scpint_old_nucl,impishi
 523        integer,dimension(nres,nres) :: remmat
 524 !      integer,dimension(5) :: nct_molec,nnt_molec
 525 !el      allocate(itask_cont_from(0:nfgtasks-1)) !(0:max_fg_procs-1)
 526 !el      allocate(itask_cont_to(0:nfgtasks-1)) !(0:max_fg_procs-1)
 527
 528 !... Determine the numbers of start and end SC-SC interaction
 529 !... to deal with by current processor.
 530 !write (iout,*) '******INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
 531       do i=0,nfgtasks-1
 532         itask_cont_from(i)=fg_rank
 533         itask_cont_to(i)=fg_rank
 534       enddo
 535       lprint=energy_dec
 536       itmp=0
 537       do i=1,5
 538        if (nres_molec(i).eq.0) cycle
 539       itmp=itmp+nres_molec(i)
 540       if (itype(itmp,i).eq.ntyp1_molec(i)) then
 541       nct_molec(i)=itmp-1
 542       else
 543       nct_molec(i)=itmp
 544       endif
 545       enddo
 546 !      nct_molec(1)=nres_molec(1)-1
 547       itmp=0
 548       do i=2,5
 549        itmp=itmp+nres_molec(i-1)
 550       if (itype(itmp+1,i).eq.ntyp1_molec(i)) then
 551       nnt_molec(i)=itmp+2
 552       else
 553       nnt_molec(i)=itmp+1
 554       endif
 555       enddo
 556       print *,"nres_molec",nres_molec(:)
 557       print *,"nnt_molec",nnt_molec(:)
 558       print *,"nct_molec",nct_molec(:)
 559 !      lprint=.true.
 560       if (lprint) &
 561        write (iout,*)'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
 562       n_sc_int_tot=(nct_molec(1)-nnt+1)*(nct_molec(1)-nnt)/2-nss
 563       call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
 564 !write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
 565       if (lprint) &
 566         write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
 567         ' absolute rank',MyRank,&
 568         ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,&
 569         ' my_sc_inde',my_sc_inde
 570       ind_sctint=0
 571       iatsc_s=0
 572       iatsc_e=0
 573 #endif
 574 !el       common /przechowalnia/
 575       allocate(iturn3_start_all(0:nfgtasks))
 576       allocate(iturn3_end_all(0:nfgtasks))
 577       allocate(iturn4_start_all(0:nfgtasks))
 578       allocate(iturn4_end_all(0:nfgtasks))
 579       allocate(iatel_s_all(0:nfgtasks))
 580       allocate(iatel_e_all(0:nfgtasks))
 581       allocate(ielstart_all(nres,0:nfgtasks-1))
 582       allocate(ielend_all(nres,0:nfgtasks-1))
 583
 584       allocate(ntask_cont_from_all(0:nfgtasks-1))
 585       allocate(ntask_cont_to_all(0:nfgtasks-1))
 586       allocate(itask_cont_from_all(0:nfgtasks-1,0:nfgtasks-1))
 587       allocate(itask_cont_to_all(0:nfgtasks-1,0:nfgtasks-1))
 588 !el----------
 589 !      lprint=.false.
 590         print *,"NCT",nct_molec(1),nct
 591       do i=1,nres !el   !maxres
 592         nint_gr(i)=0
 593         nscp_gr(i)=0
 594         ielstart(i)=0
 595         ielend(i)=0
 596         do j=1,maxint_gr
 597           istart(i,j)=0
 598           iend(i,j)=0
 599           iscpstart(i,j)=0
 600           iscpend(i,j)=0
 601         enddo
 602       enddo
 603       ind_scint=0
 604       ind_scint_old=0
 605 !d    write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
 606 !d   &   (ihpb(i),jhpb(i),i=1,nss)
 607 !       print *,nnt,nct_molec(1)
 608       do i=nnt,nct_molec(1)-1
 609 !        print*, "inloop",i
 610         scheck=.false.
 611         if (dyn_ss) goto 10
 612         do ii=1,nss
 613           if (ihpb(ii).eq.i+nres) then
 614             scheck=.true.
 615             jj=jhpb(ii)-nres
 616             goto 10
 617           endif
 618         enddo
 619    10   continue
 620 !        print *,'i=',i,' scheck=',scheck,' jj=',jj
 621 !d      write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
 622         if (scheck) then
 623           if (jj.eq.i+1) then
 624 #ifdef MPI
 625 !            write (iout,*) 'jj=i+1'
 626             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
 627        iatsc_s,iatsc_e,i+2,nct_molec(1),nint_gr(i),istart(i,1),iend(i,1),*12)
 628 #else
 629             nint_gr(i)=1
 630             istart(i,1)=i+2
 631             iend(i,1)=nct
 632 #endif
 633           else if (jj.eq.nct_molec(1)) then
 634 #ifdef MPI
 635 !            write (iout,*) 'jj=nct'
 636             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
 637         iatsc_s,iatsc_e,i+1,nct_molec(1)-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 638 #else
 639             nint_gr(i)=1
 640             istart(i,1)=i+1
 641             iend(i,1)=nct_molecule(1)-1
 642 #endif
 643           else
 644 #ifdef MPI
 645             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
 646        iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 647             ii=nint_gr(i)+1
 648             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
 649        iatsc_s,iatsc_e,jj+1,nct_molec(1),nint_gr(i),istart(i,ii),iend(i,ii),*12)
 650
 651 #else
 652             nint_gr(i)=2
 653             istart(i,1)=i+1
 654             iend(i,1)=jj-1
 655             istart(i,2)=jj+1
 656             iend(i,2)=nct_molec(1)
 657 #endif
 658           endif
 659         else
 660 #ifdef MPI
 661 !          print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1),&
 662 !          i+1,nct_molec(1),nint_gr(i),ind_scint,my_sc_inds,my_sc_inde,i
 663           call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
 664           iatsc_s,iatsc_e,i+1,nct_molec(1),nint_gr(i), &
 665           istart(i,1),iend(i,1),*12)
 666 !          print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1)
 667 #else
 668           nint_gr(i)=1
 669           istart(i,1)=i+1
 670           iend(i,1)=nct_molec(1)
 671           ind_scint=ind_scint+nct_molec(1)-i
 672 #endif
 673         endif
 674 #ifdef MPI
 675         ind_scint_old=ind_scint
 676 #endif
 677       enddo
 678    12 continue
 679 !      print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1)
 680
 681 #ifndef MPI
 682       iatsc_s=nnt
 683       iatsc_e=nct-1
 684 #endif
 685       if (iatsc_s.eq.0) iatsc_s=1
 686 !----------------- scaling for nucleic acid GB
 687       n_sc_int_tot_nucl=(nct_molec(2)-nnt_molec(2)+1)*(nct_molec(2)-nnt_molec(2))/2
 688       call int_bounds(n_sc_int_tot_nucl,my_sc_inds_nucl,my_sc_inde_nucl)
 689 !write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
 690       if (lprint) &
 691         write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
 692         ' absolute rank',MyRank,&
 693         ' n_sc_int_tot',n_sc_int_tot_nucl,' my_sc_inds=',my_sc_inds_nucl,&
 694         ' my_sc_inde',my_sc_inde_nucl
 695       ind_sctint_nucl=0
 696       iatsc_s_nucl=0
 697       iatsc_e_nucl=0
 698       do i=1,nres !el   !maxres
 699         nint_gr_nucl(i)=0
 700         nscp_gr_nucl(i)=0
 701         ielstart_nucl(i)=0
 702         ielend_nucl(i)=0
 703         do j=1,maxint_gr
 704           istart_nucl(i,j)=0
 705           iend_nucl(i,j)=0
 706           iscpstart_nucl(i,j)=0
 707           iscpend_nucl(i,j)=0
 708         enddo
 709       enddo
 710       do i=nnt_molec(2),nct_molec(2)-1
 711         print*, "inloop2",i
 712       call int_partition(ind_scint_nucl,my_sc_inds_nucl,my_sc_inde_nucl,i,&
 713            iatsc_s_nucl,iatsc_e_nucl,i+1,nct_molec(2),nint_gr_nucl(i), &
 714            istart_nucl(i,1),iend_nucl(i,1),*112)
 715         print *,istart_nucl(i,1)
 716       enddo
 717   112  continue
 718        if (iatsc_s_nucl.eq.0) iatsc_s_nucl=1
 719        print *,"tu mam",iatsc_s_nucl,iatsc_e_nucl
 720
 721 #ifdef MPI
 722       if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor,&
 723          ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
 724 #endif
 725 !      lprint=.true.
 726       if (lprint) then
 727       write (iout,'(a)') 'Interaction array:'
 728       do i=iatsc_s,iatsc_e
 729         write (iout,'(i3,2(2x,2i3))') &
 730        i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
 731       enddo
 732 !      endif
 733 !      lprint=.false.
 734       write (iout,'(a)') 'Interaction array2:'
 735       do i=iatsc_s_nucl,iatsc_e_nucl
 736         write (iout,'(i3,2(2x,2i4))') &
 737        i,(istart_nucl(i,iint),iend_nucl(i,iint),iint=1,nint_gr_nucl(i))
 738       enddo
 739       endif
 740       ispp=4 !?? wham ispp=2
 741 #ifdef MPI
 742 ! Now partition the electrostatic-interaction array
 743       if (nres_molec(1).eq.0) then
 744        npept=0
 745       elseif (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
 746       npept=nres_molec(1)-nnt-1
 747       else
 748       npept=nres_molec(1)-nnt
 749       endif
 750       nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
 751       call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
 752       if (lprint) &
 753        write (*,*) 'Processor',fg_rank,' CG group',kolor,&
 754         ' absolute rank',MyRank,&
 755         ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,&
 756                     ' my_ele_inde',my_ele_inde
 757       iatel_s=0
 758       iatel_e=0
 759       ind_eleint=0
 760       ind_eleint_old=0
 761 !      if (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
 762 !      nct_molec(1)=nres_molec(1)-1
 763 !      else
 764 !      nct_molec(1)=nres_molec(1)
 765 !      endif
 766 !       print *,"nct",nct,nct_molec(1),itype(nres_molec(1),1),ntyp_molec(1)
 767       do i=nnt,nct_molec(1)-3
 768         ijunk=0
 769         call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,&
 770           iatel_s,iatel_e,i+ispp,nct_molec(1)-1,ijunk,ielstart(i),ielend(i),*13)
 771       enddo ! i
 772    13 continue
 773       if (iatel_s.eq.0) iatel_s=1
 774 !----------now nucleic acid
 775 !     if (itype(nres_molec(2),2).eq.ntyp1_molec(2)) then
 776       npept_nucl=nct_molec(2)-nnt_molec(2)
 777 !     else
 778 !     npept_nucl=nct_molec(2)-nnt_molec(2)
 779 !     endif
 780       nele_int_tot_nucl=(npept_nucl-ispp)*(npept_nucl-ispp+1)/2
 781       call int_bounds(nele_int_tot_nucl,my_ele_inds_nucl,my_ele_inde_nucl)
 782       if (lprint) &
 783        write (*,*) 'Processor',fg_rank,' CG group',kolor,&
 784         ' absolute rank',MyRank,&
 785         ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,&
 786                     ' my_ele_inde',my_ele_inde
 787       iatel_s_nucl=0
 788       iatel_e_nucl=0
 789       ind_eleint_nucl=0
 790       ind_eleint_old_nucl=0
 791 !      if (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
 792 !      nct_molec(1)=nres_molec(1)-1
 793 !      else
 794 !      nct_molec(1)=nres_molec(1)
 795 !      endif
 796 !       print *,"nct",nct,nct_molec(1),itype(nres_molec(1),1),ntyp_molec(1)
 797       do i=nnt_molec(2),nct_molec(2)-3
 798         ijunk=0
 799         call int_partition(ind_eleint_nucl,my_ele_inds_nucl,my_ele_inde_nucl,i,&
 800           iatel_s_nucl,iatel_e_nucl,i+ispp,nct_molec(2)-1,&
 801           ijunk,ielstart_nucl(i),ielend_nucl(i),*113)
 802       enddo ! i
 803   113 continue
 804       if (iatel_s_nucl.eq.0) iatel_s_nucl=1
 805
 806       nele_int_tot_vdw=(npept-2)*(npept-2+1)/2
 807 !      write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
 808       call int_bounds(nele_int_tot_vdw,my_ele_inds_vdw,my_ele_inde_vdw)
 809 !      write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw,
 810 !     & " my_ele_inde_vdw",my_ele_inde_vdw
 811       ind_eleint_vdw=0
 812       ind_eleint_vdw_old=0
 813       iatel_s_vdw=0
 814       iatel_e_vdw=0
 815       do i=nnt,nct_molec(1)-3
 816         ijunk=0
 817         call int_partition(ind_eleint_vdw,my_ele_inds_vdw,&
 818           my_ele_inde_vdw,i,&
 819           iatel_s_vdw,iatel_e_vdw,i+2,nct_molec(1)-1,ijunk,ielstart_vdw(i),&
 820           ielend_vdw(i),*15)
 821 !        write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
 822 !     &   " ielend_vdw",ielend_vdw(i)
 823       enddo ! i
 824       if (iatel_s_vdw.eq.0) iatel_s_vdw=1
 825    15 continue
 826       if (iatel_s.eq.0) iatel_s=1
 827       if (iatel_s_vdw.eq.0) iatel_s_vdw=1
 828       nele_int_tot_vdw_nucl=(npept_nucl-2)*(npept_nucl-2+1)/2
 829 !      write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
 830       call int_bounds(nele_int_tot_vdw_nucl,my_ele_inds_vdw_nucl,&
 831         my_ele_inde_vdw_nucl)
 832 !      write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw,
 833 !     & " my_ele_inde_vdw",my_ele_inde_vdw
 834       ind_eleint_vdw_nucl=0
 835       ind_eleint_vdw_old_nucl=0
 836       iatel_s_vdw_nucl=0
 837       iatel_e_vdw_nucl=0
 838       do i=nnt_molec(2),nct_molec(2)-3
 839         ijunk=0
 840         call int_partition(ind_eleint_vdw_nucl,my_ele_inds_vdw_nucl,&
 841           my_ele_inde_vdw_nucl,i,&
 842           iatel_s_vdw_nucl,iatel_e_vdw_nucl,i+2,nct_molec(2)-1,&
 843           ijunk,ielstart_vdw_nucl(i),&
 844           ielend_vdw(i),*115)
 845 !        write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
 846 !     &   " ielend_vdw",ielend_vdw(i)
 847       enddo ! i
 848       if (iatel_s_vdw.eq.0) iatel_s_vdw_nucl=1
 849   115 continue
 850
 851 #else
 852       iatel_s=nnt
 853       iatel_e=nct_molec(1)-5 ! ?? wham iatel_e=nct-3
 854       do i=iatel_s,iatel_e
 855         ielstart(i)=i+4 ! ?? wham +2
 856         ielend(i)=nct_molec(1)-1
 857       enddo
 858       iatel_s_vdw=nnt
 859       iatel_e_vdw=nct_molec(1)-3
 860       do i=iatel_s_vdw,iatel_e_vdw
 861         ielstart_vdw(i)=i+2
 862         ielend_vdw(i)=nct_molec(1)-1
 863       enddo
 864 #endif
 865       if (lprint) then
 866         write (*,'(a)') 'Processor',fg_rank,' CG group',kolor,&
 867         ' absolute rank',MyRank
 868         write (iout,*) 'Electrostatic interaction array:'
 869         do i=iatel_s,iatel_e
 870           write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
 871         enddo
 872       endif ! lprint
 873 !     iscp=3
 874       iscp=2
 875       iscp_nucl=2
 876 ! Partition the SC-p interaction array
 877 #ifdef MPI
 878       nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
 879       call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
 880       if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
 881         ' absolute rank',myrank,&
 882         ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,&
 883                     ' my_scp_inde',my_scp_inde
 884       iatscp_s=0
 885       iatscp_e=0
 886       ind_scpint=0
 887       ind_scpint_old=0
 888       do i=nnt,nct_molec(1)-1
 889         if (i.lt.nnt+iscp) then
 890 !d        write (iout,*) 'i.le.nnt+iscp'
 891           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
 892             iatscp_s,iatscp_e,i+iscp,nct_molec(1),nscp_gr(i),iscpstart(i,1),&
 893             iscpend(i,1),*14)
 894         else if (i.gt.nct-iscp) then
 895 !d        write (iout,*) 'i.gt.nct-iscp'
 896           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
 897             iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),&
 898             iscpend(i,1),*14)
 899         else
 900           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
 901             iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),&
 902            iscpend(i,1),*14)
 903           ii=nscp_gr(i)+1
 904           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
 905             iatscp_s,iatscp_e,i+iscp,nct_molec(1),nscp_gr(i),iscpstart(i,ii),&
 906             iscpend(i,ii),*14)
 907         endif
 908       enddo ! i
 909    14 continue
 910       print *,"before inloop3",iatscp_s,iatscp_e,iscp_nucl
 911       nscp_int_tot_nucl=(npept_nucl-iscp_nucl+1)*(npept_nucl-iscp_nucl+1)
 912       call int_bounds(nscp_int_tot_nucl,my_scp_inds_nucl,my_scp_inde_nucl)
 913       if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
 914         ' absolute rank',myrank,&
 915         ' nscp_int_tot',nscp_int_tot_nucl,' my_scp_inds=',my_scp_inds_nucl,&
 916                     ' my_scp_inde',my_scp_inde_nucl
 917       print *,"nscp_int_tot_nucl",nscp_int_tot_nucl,my_scp_inds_nucl,my_scp_inde_nucl
 918       iatscp_s_nucl=0
 919       iatscp_e_nucl=0
 920       ind_scpint_nucl=0
 921       ind_scpint_old_nucl=0
 922       do i=nnt_molec(2),nct_molec(2)-1
 923         print *,"inloop3",i,nnt_molec(2)+iscp,nct_molec(2)-iscp
 924         if (i.lt.nnt_molec(2)+iscp) then
 925 !d        write (iout,*) 'i.le.nnt+iscp'
 926           call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
 927             my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,i+iscp,&
 928             nct_molec(2),nscp_gr_nucl(i),iscpstart_nucl(i,1),&
 929             iscpend_nucl(i,1),*114)
 930         else if (i.gt.nct_molec(2)-iscp) then
 931 !d        write (iout,*) 'i.gt.nct-iscp'
 932           call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
 933             my_scp_inde_nucl,i,&
 934             iatscp_s_nucl,iatscp_e_nucl,nnt_molec(2),i-iscp,nscp_gr_nucl(i),&
 935             iscpstart_nucl(i,1),&
 936             iscpend_nucl(i,1),*114)
 937         else
 938           call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
 939             my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,nnt_molec(2),&
 940             i-iscp,nscp_gr_nucl(i),iscpstart_nucl(i,1),&
 941            iscpend_nucl(i,1),*114)
 942           ii=nscp_gr_nucl(i)+1
 943           call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
 944             my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,i+iscp,&
 945             nct_molec(2),nscp_gr_nucl(i),iscpstart_nucl(i,ii),&
 946             iscpend_nucl(i,ii),*114)
 947         endif
 948       enddo ! i
 949   114 continue
 950       print *, "after inloop3",iatscp_s_nucl,iatscp_e_nucl
 951       if (iatscp_s_nucl.eq.0) iatscp_s_nucl=1
 952 #else
 953       iatscp_s=nnt
 954       iatscp_e=nct_molec(1)-1
 955       do i=nnt,nct_molec(1)-1
 956         if (i.lt.nnt+iscp) then
 957           nscp_gr(i)=1
 958           iscpstart(i,1)=i+iscp
 959           iscpend(i,1)=nct_molec(1)
 960         elseif (i.gt.nct-iscp) then
 961           nscp_gr(i)=1
 962           iscpstart(i,1)=nnt
 963           iscpend(i,1)=i-iscp
 964         else
 965           nscp_gr(i)=2
 966           iscpstart(i,1)=nnt
 967           iscpend(i,1)=i-iscp
 968           iscpstart(i,2)=i+iscp
 969           iscpend(i,2)=nct_molec(1)
 970         endif
 971       enddo ! i
 972 #endif
 973       if (iatscp_s.eq.0) iatscp_s=1
 974       if (lprint) then
 975         write (iout,'(a)') 'SC-p interaction array:'
 976         do i=iatscp_s,iatscp_e
 977           write (iout,'(i3,2(2x,2i3))') &
 978               i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
 979         enddo
 980       endif ! lprint
 981 ! Partition local interactions
 982 #ifdef MPI
 983       call int_bounds(nres_molec(1)-2,loc_start,loc_end)
 984       loc_start=loc_start+1
 985       loc_end=loc_end+1
 986       call int_bounds(nres_molec(2)-2,loc_start_nucl,loc_end_nucl)
 987       loc_start_nucl=loc_start_nucl+1+nres_molec(1)
 988       loc_end_nucl=loc_end_nucl+1+nres_molec(1)
 989       call int_bounds(nres_molec(1)-2,ithet_start,ithet_end)
 990       ithet_start=ithet_start+2
 991       ithet_end=ithet_end+2
 992       call int_bounds(nres_molec(2)-2,ithet_nucl_start,ithet_nucl_end)
 993       ithet_nucl_start=ithet_nucl_start+2+nres_molec(1)
 994       ithet_nucl_end=ithet_nucl_end+2+nres_molec(1)
 995       call int_bounds(nct_molec(1)-nnt-2,iturn3_start,iturn3_end)
 996       iturn3_start=iturn3_start+nnt
 997       iphi_start=iturn3_start+2
 998       iturn3_end=iturn3_end+nnt
 999       iphi_end=iturn3_end+2
1000       iturn3_start=iturn3_start-1
1001       if (iturn3_start.eq.0) iturn3_start=1
1002       iturn3_end=iturn3_end-1
1003       call int_bounds(nct_molec(2)-nnt_molec(2)-2,iphi_nucl_start,iphi_nucl_end)
1004       iphi_nucl_start=iphi_nucl_start+nnt_molec(2)+2
1005       iphi_nucl_end=iphi_nucl_end+nnt_molec(2)+2
1006       print *,"KURDE",iphi_nucl_start,iphi_nucl_end
1007       call int_bounds(nres_molec(1)-3,itau_start,itau_end)
1008       itau_start=itau_start+3
1009       itau_end=itau_end+3
1010       call int_bounds(nres_molec(1)-3,iphi1_start,iphi1_end)
1011       iphi1_start=iphi1_start+3
1012       iphi1_end=iphi1_end+3
1013       call int_bounds(nct_molec(1)-nnt-3,iturn4_start,iturn4_end)
1014       iturn4_start=iturn4_start+nnt
1015       iphid_start=iturn4_start+2
1016       iturn4_end=iturn4_end+nnt
1017       iphid_end=iturn4_end+2
1018       iturn4_start=iturn4_start-1
1019       iturn4_end=iturn4_end-1
1020       if (iturn4_start.eq.0) iturn4_start=1
1021 !      print *,"TUTUTU",nres_molec(1),nres
1022       call int_bounds(nres_molec(1)-2,ibond_start,ibond_end)
1023       ibond_start=ibond_start+1
1024       ibond_end=ibond_end+1
1025 !      print *,ibond_start,ibond_end
1026       call int_bounds(nct_molec(1)-nnt,ibondp_start,ibondp_end)
1027       ibondp_start=ibondp_start+nnt
1028       ibondp_end=ibondp_end+nnt
1029      call int_bounds(nres_molec(2)-2,ibond_nucl_start,ibond_nucl_end)
1030       ibond_nucl_start=ibond_nucl_start+nnt_molec(2)-1
1031       ibond_nucl_end=ibond_nucl_end+nnt_molec(2)-1
1032       print *,"NUCLibond",ibond_nucl_start,ibond_nucl_end
1033       if (nres_molec(2).ne.0) then
1034       print *, "before devision",nnt_molec(2),nct_molec(2)-nnt_molec(2)
1035       call int_bounds(nres_molec(2)-1,ibondp_nucl_start,ibondp_nucl_end)
1036       ibondp_nucl_start=ibondp_nucl_start+nnt_molec(2)-1
1037       ibondp_nucl_end=ibondp_nucl_end+nnt_molec(2)-1
1038        else
1039        ibondp_nucl_start=1
1040        ibondp_nucl_end=0
1041        endif
1042       print *,"NUCLibond2",ibondp_nucl_start,ibondp_nucl_end
1043
1044
1045       call int_bounds1(nres_molec(1)-1,ivec_start,ivec_end)
1046 !      print *,"Processor",myrank,fg_rank,fg_rank1,
1047 !     &  " ivec_start",ivec_start," ivec_end",ivec_end
1048       iset_start=loc_start+2
1049       iset_end=loc_end+2
1050       call int_bounds(nres_molec(1),ilip_start,ilip_end)
1051       ilip_start=ilip_start
1052       ilip_end=ilip_end
1053       call int_bounds(nres_molec(1)-1,itube_start,itube_end)
1054       itube_start=itube_start
1055       itube_end=itube_end
1056       if (ndih_constr.eq.0) then
1057         idihconstr_start=1
1058         idihconstr_end=0
1059       else
1060         call int_bounds(ndih_constr,idihconstr_start,idihconstr_end)
1061       endif
1062       if (ntheta_constr.eq.0) then
1063         ithetaconstr_start=1
1064         ithetaconstr_end=0
1065       else
1066         call int_bounds &
1067        (ntheta_constr,ithetaconstr_start,ithetaconstr_end)
1068       endif
1069 !     HERE MAKING LISTS FOR MARTINI
1070       itmp=0
1071       do i=1,3
1072        itmp=itmp+nres_molec(i)
1073       enddo
1074 !First bonding
1075 !       call int_bounds(nres_molec(4)-1,ilipbond_start,ilipbond_end)
1076        ilipbond_start=1+itmp
1077        ilipbond_end=nres_molec(4)-1+itmp
1078 !angles
1079 !       call int_bounds(nres_molec(4)-2,ilipang_start,ilipang_end)
1080        ilipang_start=2+itmp
1081        ilipang_end=itmp+nres_molec(4)-1
1082 !      create LJ LIST MAXIMUM
1083 !      Eliminate branching from list
1084           remmat=0
1085        do i=1+itmp,nres_molec(4)-1+itmp
1086         if (itype(i,4).eq.12) ibra=i
1087         if (itype(i,4).eq.ntyp1_molec(4)-1) then
1088 !        remmat(ibra-1,i+1)=1
1089         remmat(ibra,i+1)=1
1090 !        remmat(ibra+1,i+1)=1
1091         endif
1092        enddo
1093        maxljliplist=0
1094        allocate (mlipljlisti(nres_molec(4)*nres_molec(4)/2))
1095        allocate (mlipljlistj(nres_molec(4)*nres_molec(4)/2))
1096        do i=1+itmp,nres_molec(4)-1+itmp
1097         do j=i+2,nres_molec(4)+itmp
1098         if ((itype(i,4).le.ntyp_molec(4)).and.(itype(j,4).le.ntyp_molec(4))&
1099         .and.(remmat(i,j).eq.0)) then
1100         maxljliplist=maxljliplist+1
1101         mlipljlisti(maxljliplist)=i
1102         mlipljlistj(maxljliplist)=j
1103         if (energy_dec) print *,i,j,remmat(i,j),"lj lip list"
1104         endif
1105         enddo
1106        enddo
1107 !      split the bound of the list
1108        call int_bounds(maxljliplist,iliplj_start,iliplj_end)
1109        iliplj_start=iliplj_start
1110        iliplj_end=iliplj_end
1111 !      now the electrostatic list
1112        maxelecliplist=0
1113        allocate (mlipeleclisti(nres_molec(4)*nres_molec(4)/2))
1114        allocate (mlipeleclistj(nres_molec(4)*nres_molec(4)/2))
1115        do i=1+itmp,nres_molec(4)-1+itmp
1116         do j=i+2,nres_molec(4)+itmp
1117         if ((itype(i,4).le.4).and.(itype(j,4).le.4)) then
1118         maxelecliplist=maxelecliplist+1
1119         mlipeleclisti(maxelecliplist)=i
1120         mlipeleclistj(maxelecliplist)=j
1121         endif
1122         enddo
1123        enddo
1124        call int_bounds(maxelecliplist,ilip_elec_start,ilipelec_end)
1125        ilip_elec_start=ilip_elec_start
1126        ilipelec_end=ilipelec_end
1127 !      nsumgrad=(nres-nnt)*(nres-nnt+1)/2
1128 !      nlen=nres-nnt+1
1129       nsumgrad=(nres-nnt)*(nres-nnt+1)/2
1130       nlen=nres-nnt+1
1131       call int_bounds(nsumgrad,ngrad_start,ngrad_end)
1132       igrad_start=((2*nlen+1) &
1133          -sqrt(float((2*nlen-1)**2-8*(ngrad_start-1))))/2
1134       igrad_end=((2*nlen+1) &
1135          -sqrt(float((2*nlen-1)**2-8*(ngrad_end-1))))/2
1136 !el      allocate(jgrad_start(igrad_start:igrad_end))
1137 !el      allocate(jgrad_end(igrad_start:igrad_end)) !(maxres)
1138       jgrad_start(igrad_start)= &
1139          ngrad_start-(2*nlen-igrad_start)*(igrad_start-1)/2 &
1140          +igrad_start
1141       jgrad_end(igrad_start)=nres
1142       if (igrad_end.gt.igrad_start) jgrad_start(igrad_end)=igrad_end+1
1143       jgrad_end(igrad_end)=ngrad_end-(2*nlen-igrad_end)*(igrad_end-1)/2 &
1144           +igrad_end
1145       do i=igrad_start+1,igrad_end-1
1146         jgrad_start(i)=i+1
1147         jgrad_end(i)=nres
1148       enddo
1149       if (lprint) then
1150         write (*,*) 'Processor:',fg_rank,' CG group',kolor,&
1151        ' absolute rank',myrank,&
1152        ' loc_start',loc_start,' loc_end',loc_end,&
1153        ' ithet_start',ithet_start,' ithet_end',ithet_end,&
1154        ' iphi_start',iphi_start,' iphi_end',iphi_end,&
1155        ' iphid_start',iphid_start,' iphid_end',iphid_end,&
1156        ' ibond_start',ibond_start,' ibond_end',ibond_end,&
1157        ' ibondp_start',ibondp_start,' ibondp_end',ibondp_end,&
1158        ' iturn3_start',iturn3_start,' iturn3_end',iturn3_end,&
1159        ' iturn4_start',iturn4_start,' iturn4_end',iturn4_end,&
1160        ' ivec_start',ivec_start,' ivec_end',ivec_end,&
1161        ' iset_start',iset_start,' iset_end',iset_end,&
1162        ' idihconstr_start',idihconstr_start,' idihconstr_end',&
1163          idihconstr_end
1164        write (*,*) 'Processor:',fg_rank,myrank,' igrad_start',&
1165          igrad_start,' igrad_end',igrad_end,' ngrad_start',ngrad_start,&
1166          ' ngrad_end',ngrad_end
1167 !       do i=igrad_start,igrad_end
1168 !         write(*,*) 'Processor:',fg_rank,myrank,i,&
1169 !          jgrad_start(i),jgrad_end(i)
1170 !       enddo
1171       endif
1172       if (nfgtasks.gt.1) then
1173         call MPI_Allgather(ivec_start,1,MPI_INTEGER,ivec_displ(0),1,&
1174           MPI_INTEGER,FG_COMM1,IERROR)
1175         iaux=ivec_end-ivec_start+1
1176         call MPI_Allgather(iaux,1,MPI_INTEGER,ivec_count(0),1,&
1177           MPI_INTEGER,FG_COMM1,IERROR)
1178         call MPI_Allgather(iset_start-2,1,MPI_INTEGER,iset_displ(0),1,&
1179           MPI_INTEGER,FG_COMM,IERROR)
1180         iaux=iset_end-iset_start+1
1181         call MPI_Allgather(iaux,1,MPI_INTEGER,iset_count(0),1,&
1182           MPI_INTEGER,FG_COMM,IERROR)
1183         call MPI_Allgather(ibond_start,1,MPI_INTEGER,ibond_displ(0),1,&
1184           MPI_INTEGER,FG_COMM,IERROR)
1185         iaux=ibond_end-ibond_start+1
1186         call MPI_Allgather(iaux,1,MPI_INTEGER,ibond_count(0),1,&
1187           MPI_INTEGER,FG_COMM,IERROR)
1188         call MPI_Allgather(ithet_start,1,MPI_INTEGER,ithet_displ(0),1,&
1189           MPI_INTEGER,FG_COMM,IERROR)
1190         iaux=ithet_end-ithet_start+1
1191         call MPI_Allgather(iaux,1,MPI_INTEGER,ithet_count(0),1,&
1192           MPI_INTEGER,FG_COMM,IERROR)
1193         call MPI_Allgather(iphi_start,1,MPI_INTEGER,iphi_displ(0),1,&
1194           MPI_INTEGER,FG_COMM,IERROR)
1195         iaux=iphi_end-iphi_start+1
1196         call MPI_Allgather(iaux,1,MPI_INTEGER,iphi_count(0),1,&
1197           MPI_INTEGER,FG_COMM,IERROR)
1198         call MPI_Allgather(iphi1_start,1,MPI_INTEGER,iphi1_displ(0),1,&
1199           MPI_INTEGER,FG_COMM,IERROR)
1200         iaux=iphi1_end-iphi1_start+1
1201         call MPI_Allgather(iaux,1,MPI_INTEGER,iphi1_count(0),1,&
1202           MPI_INTEGER,FG_COMM,IERROR)
1203         do i=0,nfgtasks-1
1204           do j=1,nres
1205             ielstart_all(j,i)=0
1206             ielend_all(j,i)=0
1207           enddo
1208         enddo
1209         call MPI_Allgather(iturn3_start,1,MPI_INTEGER,&
1210           iturn3_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1211         call MPI_Allgather(iturn4_start,1,MPI_INTEGER,&
1212           iturn4_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1213         call MPI_Allgather(iturn3_end,1,MPI_INTEGER,&
1214           iturn3_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1215         call MPI_Allgather(iturn4_end,1,MPI_INTEGER,&
1216           iturn4_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1217         call MPI_Allgather(iatel_s,1,MPI_INTEGER,&
1218           iatel_s_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1219         call MPI_Allgather(iatel_e,1,MPI_INTEGER,&
1220           iatel_e_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1221         call MPI_Allgather(ielstart(1),nres,MPI_INTEGER,&
1222           ielstart_all(1,0),nres,MPI_INTEGER,FG_COMM,IERROR)
1223         call MPI_Allgather(ielend(1),nres,MPI_INTEGER,&
1224           ielend_all(1,0),nres,MPI_INTEGER,FG_COMM,IERROR)
1225         if (lprint) then
1226         write (iout,*) "iatel_s_all",(iatel_s_all(i),i=0,nfgtasks)
1227         write (iout,*) "iatel_e_all",(iatel_e_all(i),i=0,nfgtasks)
1228         write (iout,*) "iturn3_start_all",&
1229           (iturn3_start_all(i),i=0,nfgtasks-1)
1230         write (iout,*) "iturn3_end_all",&
1231           (iturn3_end_all(i),i=0,nfgtasks-1)
1232         write (iout,*) "iturn4_start_all",&
1233           (iturn4_start_all(i),i=0,nfgtasks-1)
1234         write (iout,*) "iturn4_end_all",&
1235           (iturn4_end_all(i),i=0,nfgtasks-1)
1236         write (iout,*) "The ielstart_all array"
1237 !        do i=0,nfgtasks-1
1238 !         if (iturn3_start_all(i).le.0) iturn3_start_all(i)=1
1239 !         if (iturn4_start_all(i).le.0) iturn4_start_all(i)=1
1240 !        enddo
1241         do i=nnt,nct
1242           write (iout,'(20i4)') i,(ielstart_all(i,j),j=0,nfgtasks-1)
1243         enddo
1244         write (iout,*) "The ielend_all array"
1245         do i=nnt,nct
1246           write (iout,'(20i4)') i,(ielend_all(i,j),j=0,nfgtasks-1)
1247         enddo
1248         call flush(iout)
1249         endif
1250         ntask_cont_from=0
1251         ntask_cont_to=0
1252         itask_cont_from(0)=fg_rank
1253         itask_cont_to(0)=fg_rank
1254         flag=.false.
1255 !el        allocate(iturn3_sent(4,iturn3_start:iturn3_end))
1256 !el        allocate(iturn4_sent(4,iturn4_start:iturn4_end)) !(4,maxres)
1257         do ii=iturn3_start,iturn3_end
1258           call add_int(ii,ii+2,iturn3_sent(1,ii),&
1259                       ntask_cont_to,itask_cont_to,flag)
1260         enddo
1261         do ii=iturn4_start,iturn4_end
1262           call add_int(ii,ii+3,iturn4_sent(1,ii),&
1263                       ntask_cont_to,itask_cont_to,flag)
1264         enddo
1265         do ii=iturn3_start,iturn3_end
1266           call add_int_from(ii,ii+2,ntask_cont_from,itask_cont_from)
1267         enddo
1268         do ii=iturn4_start,iturn4_end
1269           call add_int_from(ii,ii+3,ntask_cont_from,itask_cont_from)
1270         enddo
1271         if (lprint) then
1272         write (iout,*) "After turn3 ntask_cont_from",ntask_cont_from,&
1273          " ntask_cont_to",ntask_cont_to
1274         write (iout,*) "itask_cont_from",&
1275           (itask_cont_from(i),i=1,ntask_cont_from)
1276         write (iout,*) "itask_cont_to",&
1277           (itask_cont_to(i),i=1,ntask_cont_to)
1278         call flush(iout)
1279         endif
1280 !        write (iout,*) "Loop forward"
1281 !        call flush(iout)
1282         do i=iatel_s,iatel_e
1283 !          write (iout,*) "from loop i=",i
1284 !          call flush(iout)
1285           do j=ielstart(i),ielend(i)
1286             call add_int_from(i,j,ntask_cont_from,itask_cont_from)
1287           enddo
1288         enddo
1289 !        write (iout,*) "Loop backward iatel_e-1",iatel_e-1,
1290 !     &     " iatel_e",iatel_e
1291 !        call flush(iout)
1292         nat_sent=0
1293         do i=iatel_s,iatel_e
1294 !          write (iout,*) "i",i," ielstart",ielstart(i),
1295 !     &      " ielend",ielend(i)
1296 !          call flush(iout)
1297           flag=.false.
1298           do j=ielstart(i),ielend(i)
1299             call add_int(i,j,iint_sent(1,j,nat_sent+1),ntask_cont_to,&
1300                         itask_cont_to,flag)
1301           enddo
1302           if (flag) then
1303             nat_sent=nat_sent+1
1304             iat_sent(nat_sent)=i
1305           endif
1306         enddo
1307         if (lprint) then
1308         write (iout,*)"After longrange ntask_cont_from",ntask_cont_from,&
1309          " ntask_cont_to",ntask_cont_to
1310         write (iout,*) "itask_cont_from",&
1311           (itask_cont_from(i),i=1,ntask_cont_from)
1312         write (iout,*) "itask_cont_to",&
1313           (itask_cont_to(i),i=1,ntask_cont_to)
1314         call flush(iout)
1315         write (iout,*) "iint_sent"
1316         do i=1,nat_sent
1317           ii=iat_sent(i)
1318           write (iout,'(20i4)') ii,(j,(iint_sent(k,j,i),k=1,4),&
1319             j=ielstart(ii),ielend(ii))
1320         enddo
1321         write (iout,*) "iturn3_sent iturn3_start",iturn3_start,&
1322           " iturn3_end",iturn3_end
1323         write (iout,'(20i4)') (i,(iturn3_sent(j,i),j=1,4),&
1324            i=iturn3_start,iturn3_end)
1325         write (iout,*) "iturn4_sent iturn4_start",iturn4_start,&
1326           " iturn4_end",iturn4_end
1327         write (iout,'(20i4)') (i,(iturn4_sent(j,i),j=1,4),&
1328            i=iturn4_start,iturn4_end)
1329         call flush(iout)
1330         endif
1331         call MPI_Gather(ntask_cont_from,1,MPI_INTEGER,&
1332          ntask_cont_from_all,1,MPI_INTEGER,king,FG_COMM,IERR)
1333 !        write (iout,*) "Gather ntask_cont_from ended"
1334 !        call flush(iout)
1335         call MPI_Gather(itask_cont_from(0),nfgtasks,MPI_INTEGER,&
1336          itask_cont_from_all(0,0),nfgtasks,MPI_INTEGER,king,&
1337          FG_COMM,IERR)
1338 !        write (iout,*) "Gather itask_cont_from ended"
1339 !        call flush(iout)
1340         call MPI_Gather(ntask_cont_to,1,MPI_INTEGER,ntask_cont_to_all,&
1341          1,MPI_INTEGER,king,FG_COMM,IERR)
1342 !        write (iout,*) "Gather ntask_cont_to ended"
1343 !        call flush(iout)
1344         call MPI_Gather(itask_cont_to,nfgtasks,MPI_INTEGER,&
1345          itask_cont_to_all,nfgtasks,MPI_INTEGER,king,FG_COMM,IERR)
1346 !        write (iout,*) "Gather itask_cont_to ended"
1347 !        call flush(iout)
1348         if (fg_rank.eq.king) then
1349           write (iout,*)"Contact receive task map (proc, #tasks, tasks)"
1350           do i=0,nfgtasks-1
1351             write (iout,'(20i4)') i,ntask_cont_from_all(i),&
1352               (itask_cont_from_all(j,i),j=1,ntask_cont_from_all(i))
1353           enddo
1354           write (iout,*)
1355           call flush(iout)
1356           write (iout,*) "Contact send task map (proc, #tasks, tasks)"
1357           do i=0,nfgtasks-1
1358             write (iout,'(20i4)') i,ntask_cont_to_all(i),&
1359              (itask_cont_to_all(j,i),j=1,ntask_cont_to_all(i))
1360           enddo
1361           write (iout,*)
1362           call flush(iout)
1363 ! Check if every send will have a matching receive
1364           ncheck_to=0
1365           ncheck_from=0
1366           do i=0,nfgtasks-1
1367             ncheck_to=ncheck_to+ntask_cont_to_all(i)
1368             ncheck_from=ncheck_from+ntask_cont_from_all(i)
1369           enddo
1370           write (iout,*) "Control sums",ncheck_from,ncheck_to
1371           if (ncheck_from.ne.ncheck_to) then
1372             write (iout,*) "Error: #receive differs from #send."
1373             write (iout,*) "Terminating program...!"
1374             call flush(iout)
1375             flag=.false.
1376           else
1377             flag=.true.
1378             do i=0,nfgtasks-1
1379               do j=1,ntask_cont_to_all(i)
1380                 ii=itask_cont_to_all(j,i)
1381                 do k=1,ntask_cont_from_all(ii)
1382                   if (itask_cont_from_all(k,ii).eq.i) then
1383                     if(lprint)write(iout,*)"Matching send/receive",i,ii
1384                     exit
1385                   endif
1386                 enddo
1387                 if (k.eq.ntask_cont_from_all(ii)+1) then
1388                   flag=.false.
1389                   write (iout,*) "Error: send by",j," to",ii,&
1390                     " would have no matching receive"
1391                 endif
1392               enddo
1393             enddo
1394           endif
1395           if (.not.flag) then
1396             write (iout,*) "Unmatched sends; terminating program"
1397             call flush(iout)
1398           endif
1399         endif
1400         call MPI_Bcast(flag,1,MPI_LOGICAL,king,FG_COMM,IERROR)
1401 !        write (iout,*) "flag broadcast ended flag=",flag
1402 !        call flush(iout)
1403         if (.not.flag) then
1404           call MPI_Finalize(IERROR)
1405           stop "Error in INIT_INT_TABLE: unmatched send/receive."
1406         endif
1407         call MPI_Comm_group(FG_COMM,fg_group,IERR)
1408 !        write (iout,*) "MPI_Comm_group ended"
1409 !        call flush(iout)
1410         call MPI_Group_incl(fg_group,ntask_cont_from+1,&
1411           itask_cont_from(0),CONT_FROM_GROUP,IERR)
1412         call MPI_Group_incl(fg_group,ntask_cont_to+1,itask_cont_to(0),&
1413           CONT_TO_GROUP,IERR)
1414         do i=1,nat_sent
1415           ii=iat_sent(i)
1416           iaux=4*(ielend(ii)-ielstart(ii)+1)
1417           if (iaux.lt.0) iaux=0
1418           call MPI_Group_translate_ranks(fg_group,iaux,&
1419             iint_sent(1,ielstart(ii),i),CONT_TO_GROUP,&
1420             iint_sent_local(1,ielstart(ii),i),IERR )
1421 !          write (iout,*) "Ranks translated i=",i
1422 !          call flush(iout)
1423         enddo
1424         iaux=4*(iturn3_end-iturn3_start+1)
1425           if (iaux.lt.0) iaux=0
1426         call MPI_Group_translate_ranks(fg_group,iaux,&
1427            iturn3_sent(1,iturn3_start),CONT_TO_GROUP,&
1428            iturn3_sent_local(1,iturn3_start),IERR)
1429         iaux=4*(iturn4_end-iturn4_start+1)
1430           if (iaux.lt.0) iaux=0
1431         call MPI_Group_translate_ranks(fg_group,iaux,&
1432            iturn4_sent(1,iturn4_start),CONT_TO_GROUP,&
1433            iturn4_sent_local(1,iturn4_start),IERR)
1434         if (lprint) then
1435         write (iout,*) "iint_sent_local"
1436         do i=1,nat_sent
1437           ii=iat_sent(i)
1438           write (iout,'(20i4)') ii,(j,(iint_sent_local(k,j,i),k=1,4),&
1439             j=ielstart(ii),ielend(ii))
1440           call flush(iout)
1441         enddo
1442         if (iturn3_end.gt.0) then
1443         write (iout,*) "iturn3_sent_local iturn3_start",iturn3_start,&
1444           " iturn3_end",iturn3_end
1445         write (iout,'(20i4)') (i,(iturn3_sent_local(j,i),j=1,4),&
1446            i=iturn3_start,iturn3_end)
1447         write (iout,*) "iturn4_sent_local iturn4_start",iturn4_start,&
1448           " iturn4_end",iturn4_end
1449         write (iout,'(20i4)') (i,(iturn4_sent_local(j,i),j=1,4),&
1450            i=iturn4_start,iturn4_end)
1451         call flush(iout)
1452         endif
1453         endif
1454         call MPI_Group_free(fg_group,ierr)
1455         call MPI_Group_free(cont_from_group,ierr)
1456         call MPI_Group_free(cont_to_group,ierr)
1457         call MPI_Type_contiguous(3,MPI_DOUBLE_PRECISION,MPI_UYZ,IERROR)
1458         call MPI_Type_commit(MPI_UYZ,IERROR)
1459         call MPI_Type_contiguous(18,MPI_DOUBLE_PRECISION,MPI_UYZGRAD,&
1460           IERROR)
1461         call MPI_Type_commit(MPI_UYZGRAD,IERROR)
1462         call MPI_Type_contiguous(maxcontsshi,MPI_INTEGER,MPI_I50,IERROR)
1463         call MPI_Type_commit(MPI_I50,IERROR)
1464         call MPI_Type_contiguous(maxcontsshi,MPI_DOUBLE_PRECISION,MPI_D50,IERROR)
1465         call MPI_Type_commit(MPI_D50,IERROR)
1466
1467          impishi=maxcontsshi*3
1468 !        call MPI_Type_contiguous(impishi,MPI_DOUBLE_PRECISION, &
1469 !        MPI_SHI,IERROR)
1470 !        call MPI_Type_commit(MPI_SHI,IERROR)
1471 !        print *,MPI_SHI,"MPI_SHI",MPI_D50
1472         call MPI_Type_contiguous(2,MPI_DOUBLE_PRECISION,MPI_MU,IERROR)
1473         call MPI_Type_commit(MPI_MU,IERROR)
1474         call MPI_Type_contiguous(4,MPI_DOUBLE_PRECISION,MPI_MAT1,IERROR)
1475         call MPI_Type_commit(MPI_MAT1,IERROR)
1476         call MPI_Type_contiguous(8,MPI_DOUBLE_PRECISION,MPI_MAT2,IERROR)
1477         call MPI_Type_commit(MPI_MAT2,IERROR)
1478         call MPI_Type_contiguous(6,MPI_DOUBLE_PRECISION,MPI_THET,IERROR)
1479         call MPI_Type_commit(MPI_THET,IERROR)
1480         call MPI_Type_contiguous(9,MPI_DOUBLE_PRECISION,MPI_GAM,IERROR)
1481         call MPI_Type_commit(MPI_GAM,IERROR)
1482
1483 !el        allocate(lentyp(0:nfgtasks-1))
1484 #ifndef MATGATHER
1485 ! 9/22/08 Derived types to send matrices which appear in correlation terms
1486         do i=0,nfgtasks-1
1487           if (ivec_count(i).eq.ivec_count(0)) then
1488             lentyp(i)=0
1489           else
1490             lentyp(i)=1
1491           endif
1492         enddo
1493         do ind_typ=lentyp(0),lentyp(nfgtasks-1)
1494         if (ind_typ.eq.0) then
1495           ichunk=ivec_count(0)
1496         else
1497           ichunk=ivec_count(1)
1498         endif
1499 !        do i=1,4
1500 !          blocklengths(i)=4
1501 !        enddo
1502 !        displs(1)=0
1503 !        do i=2,4
1504 !          displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1505 !        enddo
1506 !        do i=1,4
1507 !          blocklengths(i)=blocklengths(i)*ichunk
1508 !        enddo
1509 !        write (iout,*) "blocklengths and displs"
1510 !        do i=1,4
1511 !          write (iout,*) i,blocklengths(i),displs(i)
1512 !        enddo
1513 !        call flush(iout)
1514 !        call MPI_Type_indexed(4,blocklengths(1),displs(1),
1515 !     &    MPI_DOUBLE_PRECISION,MPI_ROTAT1(ind_typ),IERROR)
1516 !        call MPI_Type_commit(MPI_ROTAT1(ind_typ),IERROR)
1517 !        write (iout,*) "MPI_ROTAT1",MPI_ROTAT1
1518 !        do i=1,4
1519 !          blocklengths(i)=2
1520 !        enddo
1521 !        displs(1)=0
1522 !        do i=2,4
1523 !          displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1524 !        enddo
1525 !        do i=1,4
1526 !          blocklengths(i)=blocklengths(i)*ichunk
1527 !        enddo
1528 !        write (iout,*) "blocklengths and displs"
1529 !        do i=1,4
1530 !          write (iout,*) i,blocklengths(i),displs(i)
1531 !        enddo
1532 !        call flush(iout)
1533 !        call MPI_Type_indexed(4,blocklengths(1),displs(1),
1534 !     &    MPI_DOUBLE_PRECISION,MPI_ROTAT2(ind_typ),IERROR)
1535 !        call MPI_Type_commit(MPI_ROTAT2(ind_typ),IERROR)
1536 !        write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
1537         do i=1,8
1538           blocklengths(i)=2
1539         enddo
1540         displs(1)=0
1541         do i=2,8
1542           displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1543         enddo
1544         do i=1,15
1545           blocklengths(i)=blocklengths(i)*ichunk
1546         enddo
1547         call MPI_Type_indexed(8,blocklengths,displs,&
1548           MPI_DOUBLE_PRECISION,MPI_PRECOMP11(ind_typ),IERROR)
1549         call MPI_Type_commit(MPI_PRECOMP11(ind_typ),IERROR)
1550         do i=1,8
1551           blocklengths(i)=4
1552         enddo
1553         displs(1)=0
1554         do i=2,8
1555           displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1556         enddo
1557         do i=1,15
1558           blocklengths(i)=blocklengths(i)*ichunk
1559         enddo
1560         call MPI_Type_indexed(8,blocklengths,displs,&
1561           MPI_DOUBLE_PRECISION,MPI_PRECOMP12(ind_typ),IERROR)
1562         call MPI_Type_commit(MPI_PRECOMP12(ind_typ),IERROR)
1563         do i=1,6
1564           blocklengths(i)=4
1565         enddo
1566         displs(1)=0
1567         do i=2,6
1568           displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1569         enddo
1570         do i=1,6
1571           blocklengths(i)=blocklengths(i)*ichunk
1572         enddo
1573         call MPI_Type_indexed(6,blocklengths,displs,&
1574           MPI_DOUBLE_PRECISION,MPI_PRECOMP22(ind_typ),IERROR)
1575         call MPI_Type_commit(MPI_PRECOMP22(ind_typ),IERROR)
1576         do i=1,2
1577           blocklengths(i)=8
1578         enddo
1579         displs(1)=0
1580         do i=2,2
1581           displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1582         enddo
1583         do i=1,2
1584           blocklengths(i)=blocklengths(i)*ichunk
1585         enddo
1586         call MPI_Type_indexed(2,blocklengths,displs,&
1587           MPI_DOUBLE_PRECISION,MPI_PRECOMP23(ind_typ),IERROR)
1588         call MPI_Type_commit(MPI_PRECOMP23(ind_typ),IERROR)
1589         do i=1,4
1590           blocklengths(i)=1
1591         enddo
1592         displs(1)=0
1593         do i=2,4
1594           displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1595         enddo
1596         do i=1,4
1597           blocklengths(i)=blocklengths(i)*ichunk
1598         enddo
1599         call MPI_Type_indexed(4,blocklengths,displs,&
1600           MPI_DOUBLE_PRECISION,MPI_ROTAT_OLD(ind_typ),IERROR)
1601         call MPI_Type_commit(MPI_ROTAT_OLD(ind_typ),IERROR)
1602         enddo
1603 #endif
1604       endif
1605       iint_start=ivec_start+1
1606       iint_end=ivec_end+1
1607       do i=0,nfgtasks-1
1608           iint_count(i)=ivec_count(i)
1609           iint_displ(i)=ivec_displ(i)
1610           ivec_displ(i)=ivec_displ(i)-1
1611           iset_displ(i)=iset_displ(i)-1
1612           ithet_displ(i)=ithet_displ(i)-1
1613           iphi_displ(i)=iphi_displ(i)-1
1614           iphi1_displ(i)=iphi1_displ(i)-1
1615           ibond_displ(i)=ibond_displ(i)-1
1616       enddo
1617       if (nfgtasks.gt.1 .and. fg_rank.eq.king &
1618           .and. (me.eq.0 .or. .not. out1file)) then
1619         write (iout,*) "IVEC_DISPL, IVEC_COUNT, ISET_START, ISET_COUNT"
1620         do i=0,nfgtasks-1
1621           write (iout,*) i,ivec_displ(i),ivec_count(i),iset_displ(i),&
1622             iset_count(i)
1623         enddo
1624         write (iout,*) "iphi_start",iphi_start," iphi_end",iphi_end,&
1625           " iphi1_start",iphi1_start," iphi1_end",iphi1_end
1626         write (iout,*)"IPHI_COUNT, IPHI_DISPL, IPHI1_COUNT, IPHI1_DISPL"
1627         do i=0,nfgtasks-1
1628           write (iout,*) i,iphi_count(i),iphi_displ(i),iphi1_count(i),&
1629             iphi1_displ(i)
1630         enddo
1631         write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',&
1632           nele_int_tot,' electrostatic and ',nscp_int_tot,&
1633           ' SC-p interactions','were distributed among',nfgtasks,&
1634           ' fine-grain processors.'
1635       endif
1636 #else
1637       loc_start=2
1638       loc_end=nres_molec(1)-1
1639       ithet_start=3
1640       ithet_end=nres_molec(1)
1641       ithet_nucl_start=3+nres_molec(1)
1642       ithet_nucl_end=nres_molec(1)+nres_molec(2)
1643       iturn3_start=nnt
1644       iturn3_end=nct_molec(1)-3
1645       iturn4_start=nnt
1646       iturn4_end=nct_molec(1)-4
1647       iphi_start=nnt+3
1648       iphi_end=nct_molec(1)
1649       iphi1_start=4
1650       iphi1_end=nres_molec(1)
1651       iphi_nucl_start=4+nres_molec(1)
1652       iphi_nucl_end=nres_molec(1)+nres_molec(2)
1653       idihconstr_start=1
1654       idihconstr_end=ndih_constr
1655       ithetaconstr_start=1
1656       ithetaconstr_end=ntheta_constr
1657       iphid_start=iphi_start
1658       iphid_end=iphi_end-1
1659       itau_start=4
1660       itau_end=nres_molec(1)
1661       ibond_start=2
1662       ibond_end=nres_molec(1)-1
1663       ibond_nucl_start=2+nres_molec(1)
1664       ibond_nucl_end=nres_molec(2)-1
1665       ibondp_start=nnt
1666       ibondp_end=nct_molec(1)-1
1667       ibondp_nucl_start=nnt_molec(2)
1668       ibondp_nucl_end=nct_molec(2)
1669       ivec_start=1
1670       ivec_end=nres_molec(1)-1
1671       iset_start=3
1672       iset_end=nres_molec(1)+1
1673       iint_start=2
1674       iint_end=nres_molec(1)-1
1675       ilip_start=1
1676       ilip_end=nres_molec(1)
1677       itube_start=1
1678       itube_end=nres_molec(1)
1679 #endif
1680 !el       common /przechowalnia/
1681 !      deallocate(iturn3_start_all)
1682 !      deallocate(iturn3_end_all)
1683 !      deallocate(iturn4_start_all)
1684 !      deallocate(iturn4_end_all)
1685 !      deallocate(iatel_s_all)
1686 !      deallocate(iatel_e_all)
1687 !      deallocate(ielstart_all)
1688 !      deallocate(ielend_all)
1689
1690 !      deallocate(ntask_cont_from_all)
1691 !      deallocate(ntask_cont_to_all)
1692 !      deallocate(itask_cont_from_all)
1693 !      deallocate(itask_cont_to_all)
1694 !el----------
1695       return
1696       end subroutine init_int_table
1697 #ifdef MPI
1698 !-----------------------------------------------------------------------------
1699       subroutine add_int(ii,jj,itask,ntask_cont_to,itask_cont_to,flag)
1700
1701 !el      implicit none
1702 !      include "DIMENSIONS"
1703 !      include "COMMON.INTERACT"
1704 !      include "COMMON.SETUP"
1705 !      include "COMMON.IOUNITS"
1706       integer :: ii,jj,ntask_cont_to
1707       integer,dimension(4) :: itask
1708       integer :: itask_cont_to(0:nfgtasks-1)    !(0:max_fg_procs-1)
1709       logical :: flag
1710 !el      integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1711 !el       iturn4_end_all,iatel_s_all,iatel_e_all        !(0:max_fg_procs)
1712 !el      integer,dimension(nres,0:nfgtasks-1) :: ielstart_all,ielend_all        !(maxres,0:max_fg_procs-1)
1713 !el      common /przechowalnia/ iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1714 !el       iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1715       integer :: iproc,isent,k,l
1716 ! Determines whether to send interaction ii,jj to other processors; a given
1717 ! interaction can be sent to at most 2 processors.
1718 ! Sets flag=.true. if interaction ii,jj needs to be sent to at least
1719 ! one processor, otherwise flag is unchanged from the input value.
1720       isent=0
1721       itask(1)=fg_rank
1722       itask(2)=fg_rank
1723       itask(3)=fg_rank
1724       itask(4)=fg_rank
1725 !      write (iout,*) "ii",ii," jj",jj
1726 ! Loop over processors to check if anybody could need interaction ii,jj
1727       do iproc=0,fg_rank-1
1728 ! Check if the interaction matches any turn3 at iproc
1729         do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1730           l=k+2
1731           if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 &
1732          .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) &
1733           then
1734 !            write (iout,*) "turn3 to iproc",iproc," ij",ii,jj,"kl",k,l
1735 !            call flush(iout)
1736             flag=.true.
1737             if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1738               .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1739               isent=isent+1
1740               itask(isent)=iproc
1741               call add_task(iproc,ntask_cont_to,itask_cont_to)
1742             endif
1743           endif
1744         enddo
1745 ! Check if the interaction matches any turn4 at iproc
1746         do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1747           l=k+3
1748           if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 &
1749          .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) &
1750           then
1751 !            write (iout,*) "turn3 to iproc",iproc," ij",ii,jj," kl",k,l
1752 !            call flush(iout)
1753             flag=.true.
1754             if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1755               .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1756               isent=isent+1
1757               itask(isent)=iproc
1758               call add_task(iproc,ntask_cont_to,itask_cont_to)
1759             endif
1760           endif
1761         enddo
1762         if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0 .and. &
1763         iatel_s_all(iproc).le.ii-1 .and. iatel_e_all(iproc).ge.ii-1)then
1764           if (ielstart_all(ii-1,iproc).le.jj-1.and. &
1765               ielend_all(ii-1,iproc).ge.jj-1) then
1766             flag=.true.
1767             if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1768               .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1769               isent=isent+1
1770               itask(isent)=iproc
1771               call add_task(iproc,ntask_cont_to,itask_cont_to)
1772             endif
1773           endif
1774           if (ielstart_all(ii-1,iproc).le.jj+1.and. &
1775               ielend_all(ii-1,iproc).ge.jj+1) then
1776             flag=.true.
1777             if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1778               .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1779               isent=isent+1
1780               itask(isent)=iproc
1781               call add_task(iproc,ntask_cont_to,itask_cont_to)
1782             endif
1783           endif
1784         endif
1785       enddo
1786       return
1787       end subroutine add_int
1788 !-----------------------------------------------------------------------------
1789       subroutine add_int_from(ii,jj,ntask_cont_from,itask_cont_from)
1790
1791 !el      use MPI_data
1792 !el      implicit none
1793 !      include "DIMENSIONS"
1794 !      include "COMMON.INTERACT"
1795 !      include "COMMON.SETUP"
1796 !      include "COMMON.IOUNITS"
1797       integer :: ii,jj,itask(2),ntask_cont_from,&
1798        itask_cont_from(0:nfgtasks-1)    !(0:max_fg_procs)
1799       logical :: flag
1800 !el      integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,&
1801 !el       iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all       !(0:max_fg_procs)
1802 !el      integer,dimension(nres,0:nfgtasks-1) :: ielstart_all,ielend_all        !(maxres,0:max_fg_procs-1)
1803 !el      common /przechowalnia/ iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1804 !el       iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1805       integer :: iproc,k,l
1806       do iproc=fg_rank+1,nfgtasks-1
1807         do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1808           l=k+2
1809           if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 &
1810          .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) &
1811           then
1812 !            write (iout,*)"turn3 from iproc",iproc," ij",ii,jj," kl",k,l
1813             call add_task(iproc,ntask_cont_from,itask_cont_from)
1814           endif
1815         enddo
1816         do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1817           l=k+3
1818           if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 &
1819          .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) &
1820           then
1821 !            write (iout,*)"turn4 from iproc",iproc," ij",ii,jj," kl",k,l
1822             call add_task(iproc,ntask_cont_from,itask_cont_from)
1823           endif
1824         enddo
1825         if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0) then
1826           if (ii+1.ge.iatel_s_all(iproc).and.ii+1.le.iatel_e_all(iproc)) &
1827           then
1828             if (jj+1.ge.ielstart_all(ii+1,iproc).and. &
1829                 jj+1.le.ielend_all(ii+1,iproc)) then
1830               call add_task(iproc,ntask_cont_from,itask_cont_from)
1831             endif
1832             if (jj-1.ge.ielstart_all(ii+1,iproc).and. &
1833                 jj-1.le.ielend_all(ii+1,iproc)) then
1834               call add_task(iproc,ntask_cont_from,itask_cont_from)
1835             endif
1836           endif
1837           if (ii-1.ge.iatel_s_all(iproc).and.ii-1.le.iatel_e_all(iproc)) &
1838           then
1839             if (jj-1.ge.ielstart_all(ii-1,iproc).and. &
1840                 jj-1.le.ielend_all(ii-1,iproc)) then
1841               call add_task(iproc,ntask_cont_from,itask_cont_from)
1842             endif
1843             if (jj+1.ge.ielstart_all(ii-1,iproc).and. &
1844                 jj+1.le.ielend_all(ii-1,iproc)) then
1845                call add_task(iproc,ntask_cont_from,itask_cont_from)
1846             endif
1847           endif
1848         endif
1849       enddo
1850       return
1851       end subroutine add_int_from
1852 !-----------------------------------------------------------------------------
1853       subroutine add_task(iproc,ntask_cont,itask_cont)
1854
1855 !el      use MPI_data
1856 !el      implicit none
1857 !      include "DIMENSIONS"
1858       integer :: iproc,ntask_cont,itask_cont(0:nfgtasks-1)      !(0:max_fg_procs-1)
1859       integer :: ii
1860       do ii=1,ntask_cont
1861         if (itask_cont(ii).eq.iproc) return
1862       enddo
1863       ntask_cont=ntask_cont+1
1864       itask_cont(ntask_cont)=iproc
1865       return
1866       end subroutine add_task
1867 #endif
1868 !-----------------------------------------------------------------------------
1869 #if defined MPI || defined WHAM_RUN
1870       subroutine int_partition(int_index,lower_index,upper_index,atom,&
1871        at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
1872
1873 !      implicit real*8 (a-h,o-z)
1874 !      include 'DIMENSIONS'
1875 !      include 'COMMON.IOUNITS'
1876       integer :: int_index,lower_index,upper_index,atom,at_start,at_end,&
1877        first_atom,last_atom,int_gr,jat_start,jat_end,int_index_old
1878       logical :: lprn
1879       lprn=.false.
1880       if (lprn) write (iout,*) 'int_index=',int_index
1881       int_index_old=int_index
1882       int_index=int_index+last_atom-first_atom+1
1883       if (lprn) &
1884          write (iout,*) 'int_index=',int_index,&
1885                      ' int_index_old',int_index_old,&
1886                      ' lower_index=',lower_index,&
1887                      ' upper_index=',upper_index,&
1888                      ' atom=',atom,' first_atom=',first_atom,&
1889                      ' last_atom=',last_atom
1890       if (int_index.ge.lower_index) then
1891         int_gr=int_gr+1
1892         if (at_start.eq.0) then
1893           at_start=atom
1894           jat_start=first_atom-1+lower_index-int_index_old
1895         else
1896           jat_start=first_atom
1897         endif
1898         if (lprn) write (iout,*) 'jat_start',jat_start
1899         if (int_index.ge.upper_index) then
1900           at_end=atom
1901           jat_end=first_atom-1+upper_index-int_index_old
1902           return 1
1903         else
1904           jat_end=last_atom
1905         endif
1906         if (lprn) write (iout,*) 'jat_end',jat_end
1907       endif
1908       return
1909       end subroutine int_partition
1910 #endif
1911 !-----------------------------------------------------------------------------
1912 #ifndef CLUSTER
1913       subroutine hpb_partition
1914
1915 !      implicit real*8 (a-h,o-z)
1916 !      include 'DIMENSIONS'
1917 #ifdef MPI
1918       include 'mpif.h'
1919 #endif
1920 !      include 'COMMON.SBRIDGE'
1921 !      include 'COMMON.IOUNITS'
1922 !      include 'COMMON.SETUP'
1923 #ifdef MPI
1924       call int_bounds(nhpb,link_start,link_end)
1925       write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
1926         ' absolute rank',MyRank,&
1927         ' nhpb',nhpb,' link_start=',link_start,&
1928         ' link_end',link_end
1929 #else
1930       link_start=1
1931       link_end=nhpb
1932 #endif
1933       return
1934       end subroutine hpb_partition
1935 #endif
1936 !-----------------------------------------------------------------------------
1937 ! misc.f in module io_base
1938 !-----------------------------------------------------------------------------
1939 !-----------------------------------------------------------------------------
1940 ! parmread.F
1941 !-----------------------------------------------------------------------------
1942       subroutine getenv_loc(var, val)
1943
1944       character(*) :: var, val
1945
1946 #ifdef WINIFL
1947       character(len=2000) :: line
1948 !el      external ilen
1949
1950       open (196,file='env',status='old',readonly,shared)
1951       iread=0
1952 !      write(*,*)'looking for ',var
1953 10    read(196,*,err=11,end=11)line
1954       iread=index(line,var)
1955 !      write(*,*)iread,' ',var,' ',line
1956       if (iread.eq.0) go to 10
1957 !      write(*,*)'---> ',line
1958 11    continue
1959       if(iread.eq.0) then
1960 !       write(*,*)'CHUJ'
1961        val=''
1962       else
1963        iread=iread+ilen(var)+1
1964        read (line(iread:),*,err=12,end=12) val
1965 !       write(*,*)'OK: ',var,' = ',val
1966       endif
1967       close(196)
1968       return
1969 12    val=''
1970       close(196)
1971 #elif (defined CRAY)
1972       integer :: lennam,lenval,ierror
1973 !
1974 !        getenv using a POSIX call, useful on the T3D
1975 !        Sept 1996, comment out error check on advice of H. Pritchard
1976 !
1977       lennam = len(var)
1978       if(lennam.le.0) stop '--error calling getenv--'
1979       call pxfgetenv(var,lennam,val,lenval,ierror)
1980 !-HP- if(ierror.ne.0) stop '--error returned by pxfgetenv--'
1981 #else
1982       call getenv(var,val)
1983 #endif
1984
1985       return
1986       end subroutine getenv_loc
1987 !-----------------------------------------------------------------------------
1988 ! readrtns_CSA.F
1989 !-----------------------------------------------------------------------------
1990       subroutine setup_var
1991
1992       integer :: i,mnum
1993 !      implicit real*8 (a-h,o-z)
1994 !      include 'DIMENSIONS'
1995 !      include 'COMMON.IOUNITS'
1996 !      include 'COMMON.GEO'
1997 !      include 'COMMON.VAR'
1998 !      include 'COMMON.INTERACT'
1999 !      include 'COMMON.LOCAL'
2000 !      include 'COMMON.NAMES'
2001 !      include 'COMMON.CHAIN'
2002 !      include 'COMMON.FFIELD'
2003 !      include 'COMMON.SBRIDGE'
2004 !      include 'COMMON.HEADER'
2005 !      include 'COMMON.CONTROL'
2006 !      include 'COMMON.DBASE'
2007 !      include 'COMMON.THREAD'
2008 !      include 'COMMON.TIME1'
2009 ! Set up variable list.
2010       ntheta=nres-2
2011       nphi=nres-3
2012       nvar=ntheta+nphi
2013       nside=0
2014       do i=2,nres-1
2015       mnum=molnum(i)
2016       write(iout,*) "i",molnum(i)
2017 #ifdef WHAM_RUN
2018         if (itype(i,1).ne.10) then
2019 #else
2020         if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum) .and. mnum.lt.4) then
2021 #endif
2022           nside=nside+1
2023           ialph(i,1)=nvar+nside
2024           ialph(nside,2)=i
2025         endif
2026       enddo
2027       if (indphi.gt.0) then
2028         nvar=nphi
2029       else if (indback.gt.0) then
2030         nvar=nphi+ntheta
2031       else
2032         nvar=nvar+2*nside
2033       endif
2034 !d    write (iout,'(3i4)') (i,ialph(i,1),ialph(i,2),i=2,nres-1)
2035       return
2036       end subroutine setup_var
2037 !-----------------------------------------------------------------------------
2038 ! timing.F
2039 !-----------------------------------------------------------------------------
2040 ! $Date: 1994/10/05 16:41:52 $
2041 ! $Revision: 2.2 $
2042 !
2043       subroutine set_timers
2044 !
2045 !el      implicit none
2046 !el      real(kind=8) :: tcpu
2047 !      include 'COMMON.TIME1'
2048 !#ifdef MP
2049 #ifdef MPI
2050       include 'mpif.h'
2051 #endif
2052 ! Diminish the assigned time limit a little so that there is some time to
2053 ! end a batch job
2054 !     timlim=batime-150.0
2055 ! Calculate the initial time, if it is not zero (e.g. for the SUN).
2056       stime=tcpu()
2057 #if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
2058 #ifdef MPI
2059       walltime=MPI_WTIME()
2060       time_reduce=0.0d0
2061       time_allreduce=0.0d0
2062       time_bcast=0.0d0
2063       time_gather=0.0d0
2064       time_sendrecv=0.0d0
2065       time_scatter=0.0d0
2066       time_scatter_fmat=0.0d0
2067       time_scatter_ginv=0.0d0
2068       time_scatter_fmatmult=0.0d0
2069       time_scatter_ginvmult=0.0d0
2070       time_barrier_e=0.0d0
2071       time_barrier_g=0.0d0
2072       time_enecalc=0.0d0
2073       time_sumene=0.0d0
2074       time_lagrangian=0.0d0
2075       time_sumgradient=0.0d0
2076       time_intcartderiv=0.0d0
2077       time_inttocart=0.0d0
2078       time_ginvmult=0.0d0
2079       time_fricmatmult=0.0d0
2080       time_cartgrad=0.0d0
2081       time_bcastc=0.0d0
2082       time_bcast7=0.0d0
2083       time_bcastw=0.0d0
2084       time_intfcart=0.0d0
2085       time_vec=0.0d0
2086       time_mat=0.0d0
2087       time_fric=0.0d0
2088       time_stoch=0.0d0
2089       time_fricmatmult=0.0d0
2090       time_fsample=0.0d0
2091 #endif
2092 #endif
2093 !d    print *,' in SET_TIMERS stime=',stime
2094       return
2095       end subroutine set_timers
2096 !-----------------------------------------------------------------------------
2097 #ifndef CLUSTER
2098       logical function stopx(nf)
2099 ! This function returns .true. if one of the following reasons to exit SUMSL
2100 ! occurs. The "reason" code is stored in WHATSUP passed thru a COMMON block:
2101 !
2102 !... WHATSUP = 0 - go on, no reason to stop. Stopx will return .false.
2103 !...           1 - Time up in current node;
2104 !...           2 - STOP signal was received from another node because the
2105 !...               node's task was accomplished (parallel only);
2106 !...          -1 - STOP signal was received from another node because of error;
2107 !...          -2 - STOP signal was received from another node, because
2108 !...               the node's time was up.
2109 !      implicit real*8 (a-h,o-z)
2110 !      include 'DIMENSIONS'
2111 !el#ifdef WHAM_RUN
2112 !el      use control_data, only:WhatsUp
2113 !el#endif
2114 #ifdef MP
2115 !el      use MPI_data   !include 'COMMON.INFO'
2116       include 'mpif.h'
2117 #endif
2118       integer :: nf
2119 !el      logical :: ovrtim
2120
2121 !      include 'COMMON.IOUNITS'
2122 !      include 'COMMON.TIME1'
2123       integer :: Kwita
2124
2125 !d    print *,'Processor',MyID,' NF=',nf
2126 !d      write (iout,*) "stopx: ",nf
2127 #ifndef WHAM_RUN
2128 #ifndef MPI
2129       if (ovrtim()) then
2130 ! Finish if time is up.
2131          stopx = .true.
2132          WhatsUp=1
2133 #ifdef MPL
2134       else if (mod(nf,100).eq.0) then
2135 ! Other processors might have finished. Check this every 100th function
2136 ! evaluation.
2137 ! Master checks if any other processor has sent accepted conformation(s) to it.
2138          if (MyID.ne.MasterID) call receive_mcm_info
2139          if (MyID.eq.MasterID) call receive_conf
2140 !d       print *,'Processor ',MyID,' is checking STOP: nf=',nf
2141          call recv_stop_sig(Kwita)
2142          if (Kwita.eq.-1) then
2143            write (iout,'(a,i4,a,i5)') 'Processor',&
2144            MyID,' has received STOP signal in STOPX; NF=',nf
2145            write (*,'(a,i4,a,i5)') 'Processor',&
2146            MyID,' has received STOP signal in STOPX; NF=',nf
2147            stopx=.true.
2148            WhatsUp=2
2149          elseif (Kwita.eq.-2) then
2150            write (iout,*) &
2151           'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
2152            write (*,*) &
2153           'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
2154            WhatsUp=-2
2155            stopx=.true.
2156          else if (Kwita.eq.-3) then
2157            write (iout,*) &
2158           'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
2159            write (*,*) &
2160           'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
2161            WhatsUp=-1
2162            stopx=.true.
2163          else
2164            stopx=.false.
2165            WhatsUp=0
2166          endif
2167 #endif
2168       else
2169          stopx = .false.
2170          WhatsUp=0
2171       endif
2172 #else
2173       stopx=.false.
2174 !d      write (iout,*) "stopx set at .false."
2175 #endif
2176
2177 #ifdef OSF
2178 ! Check for FOUND_NAN flag
2179       if (FOUND_NAN) then
2180         write(iout,*)"   ***   stopx : Found a NaN"
2181         stopx=.true.
2182       endif
2183 #endif
2184 #else
2185       if (ovrtim()) then
2186 ! Finish if time is up.
2187          stopx = .true.
2188          WhatsUp=1
2189       else if (cutoffviol) then
2190         stopx = .true.
2191         WhatsUp=2
2192       else
2193         stopx=.false.
2194       endif
2195 #endif
2196       return
2197       end function stopx
2198 !-----------------------------------------------------------------------------
2199 #else
2200       logical function stopx(nf)
2201 !
2202 !     ..................................................................
2203 !
2204 !     *****PURPOSE...
2205 !     THIS FUNCTION MAY SERVE AS THE STOPX (ASYNCHRONOUS INTERRUPTION)
2206 !     FUNCTION FOR THE NL2SOL (NONLINEAR LEAST-SQUARES) PACKAGE AT
2207 !     THOSE INSTALLATIONS WHICH DO NOT WISH TO IMPLEMENT A
2208 !     DYNAMIC STOPX.
2209 !
2210 !     *****ALGORITHM NOTES...
2211 !     AT INSTALLATIONS WHERE THE NL2SOL SYSTEM IS USED
2212 !     INTERACTIVELY, THIS DUMMY STOPX SHOULD BE REPLACED BY A
2213 !     FUNCTION THAT RETURNS .TRUE. IF AND ONLY IF THE INTERRUPT
2214 !     (BREAK) KEY HAS BEEN PRESSED SINCE THE LAST CALL ON STOPX.
2215 !
2216 !     $$$ MODIFIED FOR USE AS  THE TIMER ROUTINE.
2217 !     $$$                              WHEN THE TIME LIMIT HAS BEEN
2218 !     $$$ REACHED     STOPX IS SET TO .TRUE  AND INITIATES (IN ITSUM)
2219 !     $$$ AND ORDERLY EXIT OUT OF SUMSL.  IF ARRAYS IV AND V ARE
2220 !     $$$ SAVED, THE SUMSL ROUTINES CAN BE RESTARTED AT THE SAME
2221 !     $$$ POINT AT WHICH THEY WERE INTERRUPTED.
2222 !
2223 !     ..................................................................
2224 !
2225 !      include 'DIMENSIONS'
2226       integer :: nf
2227 !      logical ovrtim
2228 !      include 'COMMON.IOUNITS'
2229 !      include 'COMMON.TIME1'
2230 #ifdef MPL
2231 !     include 'COMMON.INFO'
2232       integer :: Kwita
2233
2234 !d    print *,'Processor',MyID,' NF=',nf
2235 #endif
2236       if (ovrtim()) then
2237 ! Finish if time is up.
2238          stopx = .true.
2239 #ifdef MPL
2240       else if (mod(nf,100).eq.0) then
2241 ! Other processors might have finished. Check this every 100th function
2242 ! evaluation.
2243 !d       print *,'Processor ',MyID,' is checking STOP: nf=',nf
2244          call recv_stop_sig(Kwita)
2245          if (Kwita.eq.-1) then
2246            write (iout,'(a,i4,a,i5)') 'Processor',&
2247            MyID,' has received STOP signal in STOPX; NF=',nf
2248            write (*,'(a,i4,a,i5)') 'Processor',&
2249            MyID,' has received STOP signal in STOPX; NF=',nf
2250            stopx=.true.
2251          else
2252            stopx=.false.
2253          endif
2254 #endif
2255       else
2256          stopx = .false.
2257       endif
2258       return
2259       end function stopx
2260 #endif
2261 !-----------------------------------------------------------------------------
2262       logical function ovrtim()
2263
2264 !      include 'DIMENSIONS'
2265 !      include 'COMMON.IOUNITS'
2266 !      include 'COMMON.TIME1'
2267 !el      real(kind=8) :: tcpu
2268       real(kind=8) :: curtim
2269 #ifdef MPI
2270       include "mpif.h"
2271       curtim = MPI_Wtime()-walltime
2272 #else
2273       curtim= tcpu()
2274 #endif
2275 !  curtim is the current time in seconds.
2276 !      write (iout,*) "curtim",curtim," timlim",timlim," safety",safety
2277 #ifndef WHAM_RUN
2278       if (curtim .ge. timlim - safety) then
2279         write (iout,'(a,f10.2,a,f10.2,a,f10.2,a)') &
2280         "***************** Elapsed time (",curtim,&
2281         " s) is within the safety limit (",safety,&
2282         " s) of the allocated time (",timlim," s). Terminating."
2283         ovrtim=.true.
2284       else
2285         ovrtim=.false.
2286       endif
2287 #else
2288       ovrtim=.false.
2289 #endif
2290 !elwrite (iout,*) "ovrtim",ovrtim
2291       return
2292       end function ovrtim
2293 !-----------------------------------------------------------------------------
2294       real(kind=8) function tcpu()
2295
2296 !      include 'COMMON.TIME1'
2297       real(kind=8) :: seconds
2298 #ifdef ES9000
2299 !***************************
2300 ! Next definition for EAGLE (ibm-es9000)
2301       real(kind=8) :: micseconds
2302       integer :: rcode
2303       tcpu=cputime(micseconds,rcode)
2304       tcpu=(micseconds/1.0E6) - stime
2305 !***************************
2306 #endif
2307 #ifdef SUN
2308 !***************************
2309 ! Next definitions for sun
2310       REAL(kind=8) ::  ECPU,ETIME,ETCPU
2311       real(kind=8),dimension(2) :: tarray
2312       tcpu=etime(tarray)
2313       tcpu=tarray(1)
2314 !***************************
2315 #endif
2316 #ifdef KSR
2317 !***************************
2318 ! Next definitions for ksr
2319 ! this function uses the ksr timer ALL_SECONDS from the PMON library to
2320 ! return the elapsed time in seconds
2321       tcpu= all_seconds() - stime
2322 !***************************
2323 #endif
2324 #ifdef SGI
2325 !***************************
2326 ! Next definitions for sgi
2327       real(kind=4) :: timar(2), etime
2328       seconds = etime(timar)
2329 !d    print *,'seconds=',seconds,' stime=',stime
2330 !      usrsec = timar(1)
2331 !      syssec = timar(2)
2332       tcpu=seconds - stime
2333 !***************************
2334 #endif
2335
2336 #ifdef LINUX
2337 !***************************
2338 ! Next definitions for sgi
2339       real(kind=4) :: timar(2), etime
2340       seconds = etime(timar)
2341 !d    print *,'seconds=',seconds,' stime=',stime
2342 !      usrsec = timar(1)
2343 !      syssec = timar(2)
2344       tcpu=seconds - stime
2345 !***************************
2346 #endif
2347
2348
2349 #ifdef CRAY
2350 !***************************
2351 ! Next definitions for Cray
2352 !     call date(curdat)
2353 !     curdat=curdat(1:9)
2354 !     call clock(curtim)
2355 !     curtim=curtim(1:8)
2356       cpusec = second()
2357       tcpu=cpusec - stime
2358 !***************************
2359 #endif
2360 #ifdef AIX
2361 !***************************
2362 ! Next definitions for RS6000
2363        integer(kind=4) :: i1,mclock
2364        i1 = mclock()
2365        tcpu = (i1+0.0D0)/100.0D0
2366 #endif
2367 #ifdef WINPGI
2368 !***************************
2369 ! next definitions for windows NT Digital fortran
2370        real(kind=4) :: time_real
2371        call cpu_time(time_real)
2372        tcpu = time_real
2373 #endif
2374 #ifdef WINIFL
2375 !***************************
2376 ! next definitions for windows NT Digital fortran
2377        real(kind=4) :: time_real
2378        call cpu_time(time_real)
2379        tcpu = time_real
2380 #endif
2381       tcpu = 0d0 !el
2382       return
2383       end function tcpu
2384 !-----------------------------------------------------------------------------
2385 #ifndef CLUSTER
2386       subroutine dajczas(rntime,hrtime,mintime,sectime)
2387
2388 !      include 'COMMON.IOUNITS'
2389       integer :: ihr,imn,isc
2390       real(kind=8) :: rntime,hrtime,mintime,sectime
2391       hrtime=rntime/3600.0D0
2392       hrtime=aint(hrtime)
2393       mintime=aint((rntime-3600.0D0*hrtime)/60.0D0)
2394       sectime=aint((rntime-3600.0D0*hrtime-60.0D0*mintime)+0.5D0)
2395       if (sectime.eq.60.0D0) then
2396         sectime=0.0D0
2397         mintime=mintime+1.0D0
2398       endif
2399       ihr=hrtime
2400       imn=mintime
2401       isc=sectime
2402       write (iout,328) ihr,imn,isc
2403   328 FORMAT(//'***** Computation time: ',I4  ,' hours ',I2  ,&
2404                ' minutes ', I2  ,' seconds *****')
2405       return
2406       end subroutine dajczas
2407 !-----------------------------------------------------------------------------
2408       subroutine print_detailed_timing
2409
2410 !el      use MPI_data
2411 !      implicit real*8 (a-h,o-z)
2412 !      include 'DIMENSIONS'
2413 #ifdef MPI
2414       include 'mpif.h'
2415 #endif
2416 !      include 'COMMON.IOUNITS'
2417 !      include 'COMMON.TIME1'
2418 !      include 'COMMON.SETUP'
2419       real(kind=8) :: time1,time_barrier
2420       time_barrier = 0.0d0
2421 #ifdef MPI !el
2422       time1=MPI_WTIME()
2423 #endif !el
2424          write (iout,'(80(1h=)/a/(80(1h=)))') &
2425           "Details of FG communication time"
2426          write (*,'(7(a40,1pe15.5/),40(1h-)/a40,1pe15.5/80(1h=))') &
2427           "BROADCAST:",time_bcast,"REDUCE:",time_reduce,&
2428           "GATHER:",time_gather,&
2429           "SCATTER:",time_scatter,"SENDRECV:",time_sendrecv,&
2430           "BARRIER ene",time_barrier_e,&
2431           "BARRIER grad",time_barrier_g,&
2432           "TOTAL:",&
2433           time_bcast+time_reduce+time_gather+time_scatter+time_sendrecv
2434          write (*,*) fg_rank,myrank,&
2435            ': Total wall clock time',time1-walltime,' sec'
2436          write (*,*) "Processor",fg_rank,myrank,&
2437            ": BROADCAST time",time_bcast," REDUCE time",&
2438             time_reduce," GATHER time",time_gather," SCATTER time",&
2439             time_scatter,&
2440            " SCATTER fmatmult",time_scatter_fmatmult,&
2441            " SCATTER ginvmult",time_scatter_ginvmult,&
2442            " SCATTER fmat",time_scatter_fmat,&
2443            " SCATTER ginv",time_scatter_ginv,&
2444             " SENDRECV",time_sendrecv,&
2445             " BARRIER ene",time_barrier_e,&
2446             " BARRIER GRAD",time_barrier_g,&
2447             " BCAST7",time_bcast7," BCASTC",time_bcastc,&
2448             " BCASTW",time_bcastw," ALLREDUCE",time_allreduce,&
2449             " TOTAL",&
2450             time_bcast+time_reduce+time_gather+time_scatter+ &
2451             time_sendrecv+time_barrier+time_bcastc
2452 !el#endif
2453          write (*,*) "Processor",fg_rank,myrank," enecalc",time_enecalc
2454          write (*,*) "Processor",fg_rank,myrank," sumene",time_sumene
2455          write (*,*) "Processor",fg_rank,myrank," intfromcart",&
2456            time_intfcart
2457          write (*,*) "Processor",fg_rank,myrank," vecandderiv",&
2458            time_vec
2459          write (*,*) "Processor",fg_rank,myrank," setmatrices",&
2460            time_mat
2461          write (*,*) "Processor",fg_rank,myrank," ginvmult",&
2462            time_ginvmult
2463          write (*,*) "Processor",fg_rank,myrank," fricmatmult",&
2464            time_fricmatmult
2465          write (*,*) "Processor",fg_rank,myrank," inttocart",&
2466            time_inttocart
2467          write (*,*) "Processor",fg_rank,myrank," sumgradient",&
2468            time_sumgradient
2469          write (*,*) "Processor",fg_rank,myrank," intcartderiv",&
2470            time_intcartderiv
2471          if (fg_rank.eq.0) then
2472            write (*,*) "Processor",fg_rank,myrank," lagrangian",&
2473              time_lagrangian
2474            write (*,*) "Processor",fg_rank,myrank," cartgrad",&
2475              time_cartgrad
2476          endif
2477       return
2478       end subroutine print_detailed_timing
2479 #endif
2480 !-----------------------------------------------------------------------------
2481 !-----------------------------------------------------------------------------
2482       end module control