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       irotam_end=43
 219 #endif
 220       iscpp=25
 221       icbase=16
 222       ifourier=20
 223       istat= 17
 224       ibond = 28
 225       isccor = 29
 226 #ifdef WHAM_RUN
 227 !
 228 ! WHAM files
 229 !
 230       ihist=30
 231       iweight=31
 232       izsc=32
 233 #endif
 234       ibond_nucl=126
 235       ithep_nucl=127
 236       irotam_nucl=128
 237       itorp_nucl= 129
 238       itordp_nucl= 130
 239 !      ielep_nucl= 131
 240       isidep_nucl=132
 241       iscpp_nucl=133
 242       isidep_scbase=141
 243       isidep_pepbase=142
 244       isidep_scpho=143
 245       isidep_peppho=144
 246
 247       iliptranpar=60
 248
 249       itube=61
 250 !     LIPID MARTINI
 251       ilipbond=301
 252       ilipnonbond=302
 253       imartprot=303 ! this parameters are between protein and martini form of lipid
 254 !     IONS
 255       iion=401
 256       iionnucl=402
 257       iiontran=403 ! this is parameter file for transition metals
 258       iwaterwater=404
 259       iwatersc=405
 260 #if defined(WHAM_RUN) || defined(CLUSTER)
 261 !
 262 ! setting the mpi variables for WHAM
 263 !
 264       fgprocs=1
 265       nfgtasks=1
 266       nfgtasks1=1
 267 #endif
 268 !
 269 ! Set default weights of the energy terms.
 270 !
 271       wsc=1.0D0 ! in wham:  wlong=1.0D0
 272       welec=1.0D0
 273       wtor =1.0D0
 274       wang =1.0D0
 275       wscloc=1.0D0
 276       wstrain=1.0D0
 277 !
 278 ! Zero out tables.
 279 !
 280 !      print '(a,$)','Inside initialize'
 281 !      call memmon_print_usage()
 282
 283 !      do i=1,maxres2
 284 !       do j=1,3
 285 !         c(j,i)=0.0D0
 286 !         dc(j,i)=0.0D0
 287 !       enddo
 288 !      enddo
 289 !      do i=1,maxres
 290 !       do j=1,3
 291 !         xloc(j,i)=0.0D0
 292 !        enddo
 293 !      enddo
 294 !      do i=1,ntyp
 295 !       do j=1,ntyp
 296 !         aa(i,j)=0.0D0
 297 !         bb(i,j)=0.0D0
 298 !         augm(i,j)=0.0D0
 299 !         sigma(i,j)=0.0D0
 300 !         r0(i,j)=0.0D0
 301 !         chi(i,j)=0.0D0
 302 !        enddo
 303 !       do j=1,2
 304 !         bad(i,j)=0.0D0
 305 !        enddo
 306 !       chip(i)=0.0D0
 307 !       alp(i)=0.0D0
 308 !       sigma0(i)=0.0D0
 309 !       sigii(i)=0.0D0
 310 !       rr0(i)=0.0D0
 311 !       a0thet(i)=0.0D0
 312 !       do j=1,2
 313 !         do ichir1=-1,1
 314 !          do ichir2=-1,1
 315 !          athet(j,i,ichir1,ichir2)=0.0D0
 316 !          bthet(j,i,ichir1,ichir2)=0.0D0
 317 !          enddo
 318 !         enddo
 319 !        enddo
 320 !        do j=0,3
 321 !         polthet(j,i)=0.0D0
 322 !        enddo
 323 !       do j=1,3
 324 !         gthet(j,i)=0.0D0
 325 !        enddo
 326 !       theta0(i)=0.0D0
 327 !       sig0(i)=0.0D0
 328 !       sigc0(i)=0.0D0
 329 !       do j=1,maxlob
 330 !         bsc(j,i)=0.0D0
 331 !         do k=1,3
 332 !           censc(k,j,i)=0.0D0
 333 !          enddo
 334 !          do k=1,3
 335 !           do l=1,3
 336 !             gaussc(l,k,j,i)=0.0D0
 337 !            enddo
 338 !          enddo
 339 !         nlob(i)=0
 340 !        enddo
 341 !      enddo
 342 !      nlob(ntyp1)=0
 343 !      dsc(ntyp1)=0.0D0
 344 !      do i=-maxtor,maxtor
 345 !        itortyp(i)=0
 346 !c      write (iout,*) "TU DOCHODZE",i,itortyp(i)
 347 !       do iblock=1,2
 348 !        do j=-maxtor,maxtor
 349 !          do k=1,maxterm
 350 !            v1(k,j,i,iblock)=0.0D0
 351 !            v2(k,j,i,iblock)=0.0D0
 352 !          enddo
 353 !        enddo
 354 !        enddo
 355 !      enddo
 356 !      do iblock=1,2
 357 !       do i=-maxtor,maxtor
 358 !        do j=-maxtor,maxtor
 359 !         do k=-maxtor,maxtor
 360 !          do l=1,maxtermd_1
 361 !            v1c(1,l,i,j,k,iblock)=0.0D0
 362 !            v1s(1,l,i,j,k,iblock)=0.0D0
 363 !            v1c(2,l,i,j,k,iblock)=0.0D0
 364 !            v1s(2,l,i,j,k,iblock)=0.0D0
 365 !          enddo !l
 366 !          do l=1,maxtermd_2
 367 !           do m=1,maxtermd_2
 368 !            v2c(m,l,i,j,k,iblock)=0.0D0
 369 !            v2s(m,l,i,j,k,iblock)=0.0D0
 370 !           enddo !m
 371 !          enddo !l
 372 !        enddo !k
 373 !       enddo !j
 374 !      enddo !i
 375 !      enddo !iblock
 376
 377 !      do i=1,maxres
 378 !       itype(i,1)=0
 379 !       itel(i)=0
 380 !      enddo
 381 ! Initialize the bridge arrays
 382       ns=0
 383       nss=0
 384       nhpb=0
 385 !      do i=1,maxss
 386 !       iss(i)=0
 387 !      enddo
 388 !      do i=1,maxdim
 389 !       dhpb(i)=0.0D0
 390 !      enddo
 391 !      do i=1,maxres
 392 !       ihpb(i)=0
 393 !       jhpb(i)=0
 394 !      enddo
 395 !
 396 ! Initialize timing.
 397 !
 398       call set_timers
 399 !
 400 ! Initialize variables used in minimization.
 401 !
 402 !c     maxfun=5000
 403 !c     maxit=2000
 404       maxfun=1000
 405       maxit=1000
 406       tolf=1.0D-2
 407       rtolf=5.0D-4
 408 !
 409 ! Initialize the variables responsible for the mode of gradient storage.
 410 !
 411       nfl=0
 412       icg=1
 413
 414 #ifdef WHAM_RUN
 415       allocate(iww(max_eneW))
 416       do i=1,14
 417         do j=1,14
 418           if (print_order(i).eq.j) then
 419             iww(print_order(i))=j
 420             goto 1121
 421           endif
 422         enddo
 423 1121    continue
 424       enddo
 425 #endif
 426
 427 #if defined(WHAM_RUN) || defined(CLUSTER)
 428       ndih_constr=0
 429
 430 !      allocate(ww0(max_eneW))
 431 !      ww0 = reshape((/1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,&
 432 !          1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,&
 433 !          1.0d0,0.0d0,0.0/), shape(ww0))
 434 !
 435       calc_grad=.false.
 436 ! Set timers and counters for the respective routines
 437       t_func = 0.0d0
 438       t_grad = 0.0d0
 439       t_fhel = 0.0d0
 440       t_fbet = 0.0d0
 441       t_ghel = 0.0d0
 442       t_gbet = 0.0d0
 443       t_viol = 0.0d0
 444       t_gviol = 0.0d0
 445       n_func = 0
 446       n_grad = 0
 447       n_fhel = 0
 448       n_fbet = 0
 449       n_ghel = 0
 450       n_gbet = 0
 451       n_viol = 0
 452       n_gviol = 0
 453       n_map = 0
 454 #endif
 455 !
 456 ! Initialize constants used to split the energy into long- and short-range
 457 ! components
 458 !
 459       r_cut=2.0d0
 460       rlamb=0.3d0
 461 #ifndef SPLITELE
 462       nprint_ene=nprint_ene-1
 463 #endif
 464       return
 465       end subroutine initialize
 466 !-----------------------------------------------------------------------------
 467       subroutine init_int_table
 468
 469       use geometry, only:int_bounds1
 470 !el      use MPI_data
 471 !el      implicit none
 472 !      implicit real*8 (a-h,o-z)
 473 !      include 'DIMENSIONS'
 474 #ifdef MPI
 475       include 'mpif.h'
 476       integer,dimension(15) :: blocklengths,displs
 477 #endif
 478 !      include 'COMMON.CONTROL'
 479 !      include 'COMMON.SETUP'
 480 !      include 'COMMON.CHAIN'
 481 !      include 'COMMON.INTERACT'
 482 !      include 'COMMON.LOCAL'
 483 !      include 'COMMON.SBRIDGE'
 484 !      include 'COMMON.TORCNSTR'
 485 !      include 'COMMON.IOUNITS'
 486 !      include 'COMMON.DERIV'
 487 !      include 'COMMON.CONTACTS'
 488 !el      integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,&
 489 !el        iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all  !(0:max_fg_procs)
 490 !el      integer,dimension(nres,0:nfgtasks) :: ielstart_all,&
 491 !el        ielend_all !(maxres,0:max_fg_procs-1)
 492 !el      integer,dimension(0:nfgtasks-1) :: ntask_cont_from_all,&
 493 !el        ntask_cont_to_all !(0:max_fg_procs-1),
 494 !el      integer,dimension(0:nfgtasks-1,0:nfgtasks-1) :: itask_cont_from_all,&
 495 !el        itask_cont_to_all !(0:max_fg_procs-1,0:max_fg_procs-1)
 496
 497 !el      common /przechowalnia/ iturn3_start_all,iturn3_end_all,&
 498 !el        iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all,&
 499 !el        ielstart_all,ielend_all,ntask_cont_from_all,itask_cont_from_all,&
 500 !el        ntask_cont_to_all,itask_cont_to_all
 501
 502       integer :: FG_GROUP,CONT_FROM_GROUP,CONT_TO_GROUP
 503       logical :: scheck,lprint,flag
 504
 505 !el local variables
 506       integer :: ind_scint=0,ind_scint_old,ii,jj,i,j,iint,itmp
 507       integer :: ind_scint_nucl=0
 508 #ifdef MPI
 509       integer :: my_sc_int(0:nfgtasks-1),my_ele_int(0:nfgtasks-1)
 510       integer :: my_sc_intt(0:nfgtasks),my_ele_intt(0:nfgtasks)
 511       integer :: n_sc_int_tot,my_sc_inde,my_sc_inds,ind_sctint,npept
 512       integer :: n_sc_int_tot_nucl,my_sc_inde_nucl,my_sc_inds_nucl, &
 513          ind_sctint_nucl,npept_nucl
 514
 515       integer :: nele_int_tot,my_ele_inds,my_ele_inde,ind_eleint_old,&
 516             ind_eleint,ijunk,nele_int_tot_vdw,my_ele_inds_vdw,&
 517             my_ele_inde_vdw,ind_eleint_vdw,ind_eleint_vdw_old,&
 518             nscp_int_tot,my_scp_inds,my_scp_inde,ind_scpint,&
 519             ind_scpint_old,nsumgrad,nlen,ngrad_start,ngrad_end,&
 520             ierror,k,ierr,iaux,ncheck_to,ncheck_from,ind_typ,&
 521             ichunk,int_index_old,ibra
 522       integer :: nele_int_tot_nucl,my_ele_inds_nucl,my_ele_inde_nucl,&
 523             ind_eleint_old_nucl,ind_eleint_nucl,nele_int_tot_vdw_nucl,&
 524             my_ele_inds_vdw_nucl,my_ele_inde_vdw_nucl,ind_eleint_vdw_nucl,&
 525             ind_eleint_vdw_old_nucl,nscp_int_tot_nucl,my_scp_inds_nucl,&
 526             my_scp_inde_nucl,ind_scpint_nucl,ind_scpint_old_nucl,impishi
 527        integer(kind=1),dimension(:,:),allocatable :: remmat
 528 !      integer,dimension(5) :: nct_molec,nnt_molec
 529 !el      allocate(itask_cont_from(0:nfgtasks-1)) !(0:max_fg_procs-1)
 530 !el      allocate(itask_cont_to(0:nfgtasks-1)) !(0:max_fg_procs-1)
 531
 532 !... Determine the numbers of start and end SC-SC interaction
 533 !... to deal with by current processor.
 534 !write (iout,*) '******INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
 535       print *,"in spliting contacts"
 536       do i=0,nfgtasks-1
 537         itask_cont_from(i)=fg_rank
 538         itask_cont_to(i)=fg_rank
 539       enddo
 540       lprint=energy_dec
 541       itmp=0
 542       do i=1,5
 543        print *,i,nres_molec(i)
 544        if (nres_molec(i).eq.0) cycle
 545       itmp=itmp+nres_molec(i)
 546       if (itype(itmp,i).eq.ntyp1_molec(i)) then
 547       nct_molec(i)=itmp-1
 548       else
 549       nct_molec(i)=itmp
 550       endif
 551       enddo
 552 !      nct_molec(1)=nres_molec(1)-1
 553       itmp=0
 554       do i=2,5
 555        itmp=itmp+nres_molec(i-1)
 556       if (itype(itmp+1,i).eq.ntyp1_molec(i)) then
 557       nnt_molec(i)=itmp+2
 558       else
 559       nnt_molec(i)=itmp+1
 560       endif
 561       enddo
 562 !      if (.not.allocated(nres_molec)) print *,"WHATS WRONG"
 563       print *,"nres_molec",nres_molec(:)
 564       print *,"nnt_molec",nnt_molec(:)
 565       print *,"nct_molec",nct_molec(:)
 566 !      lprint=.true.
 567       if (lprint) &
 568        write (iout,*)'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
 569       n_sc_int_tot=(nct_molec(1)-nnt+1)*(nct_molec(1)-nnt)/2-nss
 570       call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
 571 !write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
 572       if (lprint) &
 573         write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
 574         ' absolute rank',MyRank,&
 575         ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,&
 576         ' my_sc_inde',my_sc_inde
 577       ind_sctint=0
 578       iatsc_s=0
 579       iatsc_e=0
 580 #endif
 581         if(.not.allocated(ielstart_all)) then
 582 !el       common /przechowalnia/
 583       allocate(iturn3_start_all(0:nfgtasks))
 584       allocate(iturn3_end_all(0:nfgtasks))
 585       allocate(iturn4_start_all(0:nfgtasks))
 586       allocate(iturn4_end_all(0:nfgtasks))
 587       allocate(iatel_s_all(0:nfgtasks))
 588       allocate(iatel_e_all(0:nfgtasks))
 589       allocate(ielstart_all(nres,0:nfgtasks-1))
 590       allocate(ielend_all(nres,0:nfgtasks-1))
 591
 592       allocate(ntask_cont_from_all(0:nfgtasks-1))
 593       allocate(ntask_cont_to_all(0:nfgtasks-1))
 594       allocate(itask_cont_from_all(0:nfgtasks-1,0:nfgtasks-1))
 595       allocate(itask_cont_to_all(0:nfgtasks-1,0:nfgtasks-1))
 596 !el----------
 597       endif
 598 !      lprint=.false.
 599         print *,"NCT",nct_molec(1),nct
 600       do i=1,nres !el   !maxres
 601         nint_gr(i)=0
 602         nscp_gr(i)=0
 603         ielstart(i)=0
 604         ielend(i)=0
 605         do j=1,maxint_gr
 606           istart(i,j)=0
 607           iend(i,j)=0
 608           iscpstart(i,j)=0
 609           iscpend(i,j)=0
 610         enddo
 611       enddo
 612       ind_scint=0
 613       ind_scint_old=0
 614 !d    write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
 615 !d   &   (ihpb(i),jhpb(i),i=1,nss)
 616 !       print *,nnt,nct_molec(1)
 617       do i=nnt,nct_molec(1)-1
 618 !        print*, "inloop",i
 619         scheck=.false.
 620         if (dyn_ss) goto 10
 621         do ii=1,nss
 622           if (ihpb(ii).eq.i+nres) then
 623             scheck=.true.
 624             jj=jhpb(ii)-nres
 625             goto 10
 626           endif
 627         enddo
 628    10   continue
 629 !        print *,'i=',i,' scheck=',scheck,' jj=',jj
 630 !d      write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
 631         if (scheck) then
 632           if (jj.eq.i+1) then
 633 #ifdef MPI
 634 !            write (iout,*) 'jj=i+1'
 635             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
 636        iatsc_s,iatsc_e,i+2,nct_molec(1),nint_gr(i),istart(i,1),iend(i,1),*12)
 637 #else
 638             nint_gr(i)=1
 639             istart(i,1)=i+2
 640             iend(i,1)=nct
 641 #endif
 642           else if (jj.eq.nct_molec(1)) then
 643 #ifdef MPI
 644 !            write (iout,*) 'jj=nct'
 645             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
 646         iatsc_s,iatsc_e,i+1,nct_molec(1)-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 647 #else
 648             nint_gr(i)=1
 649             istart(i,1)=i+1
 650             iend(i,1)=nct_molecule(1)-1
 651 #endif
 652           else
 653 #ifdef MPI
 654             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
 655        iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 656             ii=nint_gr(i)+1
 657             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
 658        iatsc_s,iatsc_e,jj+1,nct_molec(1),nint_gr(i),istart(i,ii),iend(i,ii),*12)
 659
 660 #else
 661             nint_gr(i)=2
 662             istart(i,1)=i+1
 663             iend(i,1)=jj-1
 664             istart(i,2)=jj+1
 665             iend(i,2)=nct_molec(1)
 666 #endif
 667           endif
 668         else
 669 #ifdef MPI
 670 !          print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1),&
 671 !          i+1,nct_molec(1),nint_gr(i),ind_scint,my_sc_inds,my_sc_inde,i
 672           call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
 673           iatsc_s,iatsc_e,i+1,nct_molec(1),nint_gr(i), &
 674           istart(i,1),iend(i,1),*12)
 675 !          print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1)
 676 #else
 677           nint_gr(i)=1
 678           istart(i,1)=i+1
 679           iend(i,1)=nct_molec(1)
 680           ind_scint=ind_scint+nct_molec(1)-i
 681 #endif
 682         endif
 683 #ifdef MPI
 684         ind_scint_old=ind_scint
 685 #endif
 686       enddo
 687    12 continue
 688 !      print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1)
 689
 690 #ifndef MPI
 691       iatsc_s=nnt
 692       iatsc_e=nct-1
 693 #endif
 694       if (iatsc_s.eq.0) iatsc_s=1
 695 !----------------- scaling for nucleic acid GB
 696       n_sc_int_tot_nucl=(nct_molec(2)-nnt_molec(2)+1)*(nct_molec(2)-nnt_molec(2))/2
 697       call int_bounds(n_sc_int_tot_nucl,my_sc_inds_nucl,my_sc_inde_nucl)
 698 !write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
 699       if (lprint) &
 700         write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
 701         ' absolute rank',MyRank,&
 702         ' n_sc_int_tot',n_sc_int_tot_nucl,' my_sc_inds=',my_sc_inds_nucl,&
 703         ' my_sc_inde',my_sc_inde_nucl
 704       ind_sctint_nucl=0
 705       iatsc_s_nucl=0
 706       iatsc_e_nucl=0
 707       do i=1,nres !el   !maxres
 708         nint_gr_nucl(i)=0
 709         nscp_gr_nucl(i)=0
 710         ielstart_nucl(i)=0
 711         ielend_nucl(i)=0
 712         do j=1,maxint_gr
 713           istart_nucl(i,j)=0
 714           iend_nucl(i,j)=0
 715           iscpstart_nucl(i,j)=0
 716           iscpend_nucl(i,j)=0
 717         enddo
 718       enddo
 719       do i=nnt_molec(2),nct_molec(2)-1
 720         print*, "inloop2",i
 721       call int_partition(ind_scint_nucl,my_sc_inds_nucl,my_sc_inde_nucl,i,&
 722            iatsc_s_nucl,iatsc_e_nucl,i+1,nct_molec(2),nint_gr_nucl(i), &
 723            istart_nucl(i,1),iend_nucl(i,1),*112)
 724         print *,istart_nucl(i,1)
 725       enddo
 726   112  continue
 727        if (iatsc_s_nucl.eq.0) iatsc_s_nucl=1
 728        print *,"tu mam",iatsc_s_nucl,iatsc_e_nucl
 729
 730 #ifdef MPI
 731       if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor,&
 732          ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
 733 #endif
 734 !      lprint=.true.
 735       if (lprint) then
 736       write (iout,'(a)') 'Interaction array:'
 737       do i=iatsc_s,iatsc_e
 738         write (iout,'(i3,2(2x,2i3))') &
 739        i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
 740       enddo
 741 !      endif
 742 !      lprint=.false.
 743       write (iout,'(a)') 'Interaction array2:'
 744       do i=iatsc_s_nucl,iatsc_e_nucl
 745         write (iout,'(i3,2(2x,2i4))') &
 746        i,(istart_nucl(i,iint),iend_nucl(i,iint),iint=1,nint_gr_nucl(i))
 747       enddo
 748       endif
 749       ispp=4 !?? wham ispp=2
 750 #ifdef MPI
 751 ! Now partition the electrostatic-interaction array
 752       if (nres_molec(1).eq.0) then
 753        npept=0
 754       elseif (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
 755       npept=nres_molec(1)-nnt-1
 756       else
 757       npept=nres_molec(1)-nnt
 758       endif
 759       nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
 760       call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
 761       if (lprint) &
 762        write (*,*) 'Processor',fg_rank,' CG group',kolor,&
 763         ' absolute rank',MyRank,&
 764         ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,&
 765                     ' my_ele_inde',my_ele_inde
 766       iatel_s=0
 767       iatel_e=0
 768       ind_eleint=0
 769       ind_eleint_old=0
 770 !      if (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
 771 !      nct_molec(1)=nres_molec(1)-1
 772 !      else
 773 !      nct_molec(1)=nres_molec(1)
 774 !      endif
 775 !       print *,"nct",nct,nct_molec(1),itype(nres_molec(1),1),ntyp_molec(1)
 776       do i=nnt,nct_molec(1)-3
 777         ijunk=0
 778         call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,&
 779           iatel_s,iatel_e,i+ispp,nct_molec(1)-1,ijunk,ielstart(i),ielend(i),*13)
 780       enddo ! i
 781    13 continue
 782       if (iatel_s.eq.0) iatel_s=1
 783 !----------now nucleic acid
 784 !     if (itype(nres_molec(2),2).eq.ntyp1_molec(2)) then
 785       npept_nucl=nct_molec(2)-nnt_molec(2)
 786 !     else
 787 !     npept_nucl=nct_molec(2)-nnt_molec(2)
 788 !     endif
 789       nele_int_tot_nucl=(npept_nucl-ispp)*(npept_nucl-ispp+1)/2
 790       call int_bounds(nele_int_tot_nucl,my_ele_inds_nucl,my_ele_inde_nucl)
 791       if (lprint) &
 792        write (*,*) 'Processor',fg_rank,' CG group',kolor,&
 793         ' absolute rank',MyRank,&
 794         ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,&
 795                     ' my_ele_inde',my_ele_inde
 796       iatel_s_nucl=0
 797       iatel_e_nucl=0
 798       ind_eleint_nucl=0
 799       ind_eleint_old_nucl=0
 800 !      if (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
 801 !      nct_molec(1)=nres_molec(1)-1
 802 !      else
 803 !      nct_molec(1)=nres_molec(1)
 804 !      endif
 805 !       print *,"nct",nct,nct_molec(1),itype(nres_molec(1),1),ntyp_molec(1)
 806       do i=nnt_molec(2),nct_molec(2)-3
 807         ijunk=0
 808         call int_partition(ind_eleint_nucl,my_ele_inds_nucl,my_ele_inde_nucl,i,&
 809           iatel_s_nucl,iatel_e_nucl,i+ispp,nct_molec(2)-1,&
 810           ijunk,ielstart_nucl(i),ielend_nucl(i),*113)
 811       enddo ! i
 812   113 continue
 813       if (iatel_s_nucl.eq.0) iatel_s_nucl=1
 814
 815       nele_int_tot_vdw=(npept-2)*(npept-2+1)/2
 816 !      write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
 817       call int_bounds(nele_int_tot_vdw,my_ele_inds_vdw,my_ele_inde_vdw)
 818 !      write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw,
 819 !     & " my_ele_inde_vdw",my_ele_inde_vdw
 820       ind_eleint_vdw=0
 821       ind_eleint_vdw_old=0
 822       iatel_s_vdw=0
 823       iatel_e_vdw=0
 824       do i=nnt,nct_molec(1)-3
 825         ijunk=0
 826         call int_partition(ind_eleint_vdw,my_ele_inds_vdw,&
 827           my_ele_inde_vdw,i,&
 828           iatel_s_vdw,iatel_e_vdw,i+2,nct_molec(1)-1,ijunk,ielstart_vdw(i),&
 829           ielend_vdw(i),*15)
 830 !        write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
 831 !     &   " ielend_vdw",ielend_vdw(i)
 832       enddo ! i
 833       if (iatel_s_vdw.eq.0) iatel_s_vdw=1
 834    15 continue
 835       if (iatel_s.eq.0) iatel_s=1
 836       if (iatel_s_vdw.eq.0) iatel_s_vdw=1
 837       nele_int_tot_vdw_nucl=(npept_nucl-2)*(npept_nucl-2+1)/2
 838 !      write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
 839       call int_bounds(nele_int_tot_vdw_nucl,my_ele_inds_vdw_nucl,&
 840         my_ele_inde_vdw_nucl)
 841 !      write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw,
 842 !     & " my_ele_inde_vdw",my_ele_inde_vdw
 843       ind_eleint_vdw_nucl=0
 844       ind_eleint_vdw_old_nucl=0
 845       iatel_s_vdw_nucl=0
 846       iatel_e_vdw_nucl=0
 847       do i=nnt_molec(2),nct_molec(2)-3
 848         ijunk=0
 849         call int_partition(ind_eleint_vdw_nucl,my_ele_inds_vdw_nucl,&
 850           my_ele_inde_vdw_nucl,i,&
 851           iatel_s_vdw_nucl,iatel_e_vdw_nucl,i+2,nct_molec(2)-1,&
 852           ijunk,ielstart_vdw_nucl(i),&
 853           ielend_vdw(i),*115)
 854 !        write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
 855 !     &   " ielend_vdw",ielend_vdw(i)
 856       enddo ! i
 857       if (iatel_s_vdw.eq.0) iatel_s_vdw_nucl=1
 858   115 continue
 859
 860 #else
 861       iatel_s=nnt
 862       iatel_e=nct_molec(1)-5 ! ?? wham iatel_e=nct-3
 863       do i=iatel_s,iatel_e
 864         ielstart(i)=i+4 ! ?? wham +2
 865         ielend(i)=nct_molec(1)-1
 866       enddo
 867       iatel_s_vdw=nnt
 868       iatel_e_vdw=nct_molec(1)-3
 869       do i=iatel_s_vdw,iatel_e_vdw
 870         ielstart_vdw(i)=i+2
 871         ielend_vdw(i)=nct_molec(1)-1
 872       enddo
 873 #endif
 874       if (lprint) then
 875         write (*,'(a)') 'Processor',fg_rank,' CG group',kolor,&
 876         ' absolute rank',MyRank
 877         write (iout,*) 'Electrostatic interaction array:'
 878         do i=iatel_s,iatel_e
 879           write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
 880         enddo
 881       endif ! lprint
 882 !     iscp=3
 883       iscp=2
 884       iscp_nucl=2
 885 ! Partition the SC-p interaction array
 886 #ifdef MPI
 887       nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
 888       call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
 889       if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
 890         ' absolute rank',myrank,&
 891         ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,&
 892                     ' my_scp_inde',my_scp_inde
 893       iatscp_s=0
 894       iatscp_e=0
 895       ind_scpint=0
 896       ind_scpint_old=0
 897       do i=nnt,nct_molec(1)-1
 898         if (i.lt.nnt+iscp) then
 899 !d        write (iout,*) 'i.le.nnt+iscp'
 900           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
 901             iatscp_s,iatscp_e,i+iscp,nct_molec(1),nscp_gr(i),iscpstart(i,1),&
 902             iscpend(i,1),*14)
 903         else if (i.gt.nct-iscp) then
 904 !d        write (iout,*) 'i.gt.nct-iscp'
 905           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
 906             iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),&
 907             iscpend(i,1),*14)
 908         else
 909           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
 910             iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),&
 911            iscpend(i,1),*14)
 912           ii=nscp_gr(i)+1
 913           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
 914             iatscp_s,iatscp_e,i+iscp,nct_molec(1),nscp_gr(i),iscpstart(i,ii),&
 915             iscpend(i,ii),*14)
 916         endif
 917       enddo ! i
 918    14 continue
 919       print *,"before inloop3",iatscp_s,iatscp_e,iscp_nucl
 920       nscp_int_tot_nucl=(npept_nucl-iscp_nucl+1)*(npept_nucl-iscp_nucl+1)
 921       call int_bounds(nscp_int_tot_nucl,my_scp_inds_nucl,my_scp_inde_nucl)
 922       if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
 923         ' absolute rank',myrank,&
 924         ' nscp_int_tot',nscp_int_tot_nucl,' my_scp_inds=',my_scp_inds_nucl,&
 925                     ' my_scp_inde',my_scp_inde_nucl
 926       print *,"nscp_int_tot_nucl",nscp_int_tot_nucl,my_scp_inds_nucl,my_scp_inde_nucl
 927       iatscp_s_nucl=0
 928       iatscp_e_nucl=0
 929       ind_scpint_nucl=0
 930       ind_scpint_old_nucl=0
 931       do i=nnt_molec(2),nct_molec(2)-1
 932         print *,"inloop3",i,nnt_molec(2)+iscp,nct_molec(2)-iscp
 933         if (i.lt.nnt_molec(2)+iscp) then
 934 !d        write (iout,*) 'i.le.nnt+iscp'
 935           call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
 936             my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,i+iscp,&
 937             nct_molec(2),nscp_gr_nucl(i),iscpstart_nucl(i,1),&
 938             iscpend_nucl(i,1),*114)
 939         else if (i.gt.nct_molec(2)-iscp) then
 940 !d        write (iout,*) 'i.gt.nct-iscp'
 941           call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
 942             my_scp_inde_nucl,i,&
 943             iatscp_s_nucl,iatscp_e_nucl,nnt_molec(2),i-iscp,nscp_gr_nucl(i),&
 944             iscpstart_nucl(i,1),&
 945             iscpend_nucl(i,1),*114)
 946         else
 947           call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
 948             my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,nnt_molec(2),&
 949             i-iscp,nscp_gr_nucl(i),iscpstart_nucl(i,1),&
 950            iscpend_nucl(i,1),*114)
 951           ii=nscp_gr_nucl(i)+1
 952           call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
 953             my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,i+iscp,&
 954             nct_molec(2),nscp_gr_nucl(i),iscpstart_nucl(i,ii),&
 955             iscpend_nucl(i,ii),*114)
 956         endif
 957       enddo ! i
 958   114 continue
 959       print *, "after inloop3",iatscp_s_nucl,iatscp_e_nucl
 960       if (iatscp_s_nucl.eq.0) iatscp_s_nucl=1
 961 #else
 962       iatscp_s=nnt
 963       iatscp_e=nct_molec(1)-1
 964       do i=nnt,nct_molec(1)-1
 965         if (i.lt.nnt+iscp) then
 966           nscp_gr(i)=1
 967           iscpstart(i,1)=i+iscp
 968           iscpend(i,1)=nct_molec(1)
 969         elseif (i.gt.nct-iscp) then
 970           nscp_gr(i)=1
 971           iscpstart(i,1)=nnt
 972           iscpend(i,1)=i-iscp
 973         else
 974           nscp_gr(i)=2
 975           iscpstart(i,1)=nnt
 976           iscpend(i,1)=i-iscp
 977           iscpstart(i,2)=i+iscp
 978           iscpend(i,2)=nct_molec(1)
 979         endif
 980       enddo ! i
 981 #endif
 982       if (iatscp_s.eq.0) iatscp_s=1
 983       if (lprint) then
 984         write (iout,'(a)') 'SC-p interaction array:'
 985         do i=iatscp_s,iatscp_e
 986           write (iout,'(i3,2(2x,2i3))') &
 987               i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
 988         enddo
 989       endif ! lprint
 990 ! Partition local interactions
 991 #ifdef MPI
 992       call int_bounds(nres_molec(1)-2,loc_start,loc_end)
 993       loc_start=loc_start+1
 994       loc_end=loc_end+1
 995       call int_bounds(nres_molec(2)-2,loc_start_nucl,loc_end_nucl)
 996       loc_start_nucl=loc_start_nucl+1+nres_molec(1)
 997       loc_end_nucl=loc_end_nucl+1+nres_molec(1)
 998       call int_bounds(nres_molec(1)-2,ithet_start,ithet_end)
 999       ithet_start=ithet_start+2
1000       ithet_end=ithet_end+2
1001       call int_bounds(nres_molec(2)-2,ithet_nucl_start,ithet_nucl_end)
1002       ithet_nucl_start=ithet_nucl_start+2+nres_molec(1)
1003       ithet_nucl_end=ithet_nucl_end+2+nres_molec(1)
1004       call int_bounds(nct_molec(1)-nnt-2,iturn3_start,iturn3_end)
1005       iturn3_start=iturn3_start+nnt
1006       iphi_start=iturn3_start+2
1007       iturn3_end=iturn3_end+nnt
1008       iphi_end=iturn3_end+2
1009       iturn3_start=iturn3_start-1
1010       if (iturn3_start.eq.0) iturn3_start=1
1011       iturn3_end=iturn3_end-1
1012       call int_bounds(nct_molec(2)-nnt_molec(2)-2,iphi_nucl_start,iphi_nucl_end)
1013       iphi_nucl_start=iphi_nucl_start+nnt_molec(2)+2
1014       iphi_nucl_end=iphi_nucl_end+nnt_molec(2)+2
1015       print *,"KURDE",iphi_nucl_start,iphi_nucl_end
1016       call int_bounds(nres_molec(1)-3,itau_start,itau_end)
1017       itau_start=itau_start+3
1018       itau_end=itau_end+3
1019       call int_bounds(nres_molec(1)-3,iphi1_start,iphi1_end)
1020       iphi1_start=iphi1_start+3
1021       iphi1_end=iphi1_end+3
1022       call int_bounds(nct_molec(1)-nnt-3,iturn4_start,iturn4_end)
1023       iturn4_start=iturn4_start+nnt
1024       iphid_start=iturn4_start+2
1025       iturn4_end=iturn4_end+nnt
1026       iphid_end=iturn4_end+2
1027       iturn4_start=iturn4_start-1
1028       iturn4_end=iturn4_end-1
1029       if (iturn4_start.eq.0) iturn4_start=1
1030 !      print *,"TUTUTU",nres_molec(1),nres
1031       call int_bounds(nres_molec(1)-2,ibond_start,ibond_end)
1032       ibond_start=ibond_start+1
1033       ibond_end=ibond_end+1
1034 !      print *,ibond_start,ibond_end
1035       call int_bounds(nct_molec(1)-nnt,ibondp_start,ibondp_end)
1036       ibondp_start=ibondp_start+nnt
1037       ibondp_end=ibondp_end+nnt
1038      call int_bounds(nres_molec(2)-2,ibond_nucl_start,ibond_nucl_end)
1039       ibond_nucl_start=ibond_nucl_start+nnt_molec(2)-1
1040       ibond_nucl_end=ibond_nucl_end+nnt_molec(2)-1
1041       print *,"NUCLibond",ibond_nucl_start,ibond_nucl_end
1042       if (nres_molec(2).ne.0) then
1043       print *, "before devision",nnt_molec(2),nct_molec(2)-nnt_molec(2)
1044       call int_bounds(nres_molec(2)-1,ibondp_nucl_start,ibondp_nucl_end)
1045       ibondp_nucl_start=ibondp_nucl_start+nnt_molec(2)-1
1046       ibondp_nucl_end=ibondp_nucl_end+nnt_molec(2)-1
1047        else
1048        ibondp_nucl_start=1
1049        ibondp_nucl_end=0
1050        endif
1051       print *,"NUCLibond2",ibondp_nucl_start,ibondp_nucl_end
1052
1053
1054       call int_bounds1(nres_molec(1)-1,ivec_start,ivec_end)
1055 !      print *,"Processor",myrank,fg_rank,fg_rank1,
1056 !     &  " ivec_start",ivec_start," ivec_end",ivec_end
1057       iset_start=loc_start+2
1058       iset_end=loc_end+2
1059       call int_bounds(nres_molec(1),ilip_start,ilip_end)
1060       ilip_start=ilip_start
1061       ilip_end=ilip_end
1062       call int_bounds(nres_molec(1)-1,itube_start,itube_end)
1063       itube_start=itube_start
1064       itube_end=itube_end
1065       if (ndih_constr.eq.0) then
1066         idihconstr_start=1
1067         idihconstr_end=0
1068       else
1069         call int_bounds(ndih_constr,idihconstr_start,idihconstr_end)
1070       endif
1071       if (ntheta_constr.eq.0) then
1072         ithetaconstr_start=1
1073         ithetaconstr_end=0
1074       else
1075         call int_bounds &
1076        (ntheta_constr,ithetaconstr_start,ithetaconstr_end)
1077       endif
1078 !     HERE MAKING LISTS FOR MARTINI
1079       itmp=0
1080       do i=1,3
1081        itmp=itmp+nres_molec(i)
1082       enddo
1083 !First bonding
1084 !       call int_bounds(nres_molec(4)-1,ilipbond_start,ilipbond_end)
1085        ilipbond_start=1+itmp
1086        ilipbond_end=nres_molec(4)-1+itmp
1087 !angles
1088        call int_bounds(nres_molec(4)-1,ilipbond_start_tub,ilipbond_end_tub)
1089        ilipbond_start_tub=1+itmp
1090        ilipbond_end_tub=nres_molec(4)-1+itmp
1091
1092 !       call int_bounds(nres_molec(4)-2,ilipang_start,ilipang_end)
1093        ilipang_start=2+itmp
1094        ilipang_end=itmp+nres_molec(4)-1
1095 !      create LJ LIST MAXIMUM
1096 !      Eliminate branching from list
1097        if(.not.allocated(remmat))&
1098         allocate(remmat(itmp+1:nres_molec(4)+itmp,itmp+1:nres_molec(4)+itmp))
1099           remmat=0
1100        do i=1+itmp,nres_molec(4)-1+itmp
1101         if (itype(i,4).eq.12) ibra=i
1102         if (itype(i,4).eq.ntyp1_molec(4)-1) then
1103 !        remmat(ibra-1,i+1)=1
1104         remmat(ibra,i+1)=1
1105 !        remmat(ibra+1,i+1)=1
1106         endif
1107        enddo
1108        maxljliplist=0
1109        if (.not.allocated(mlipljlisti)) then
1110        allocate (mlipljlisti(nres_molec(4)*nres_molec(4)/2))
1111        allocate (mlipljlistj(nres_molec(4)*nres_molec(4)/2))
1112        endif
1113        do i=1+itmp,nres_molec(4)-1+itmp
1114         do j=i+2,nres_molec(4)+itmp
1115         if ((itype(i,4).le.ntyp_molec(4)).and.(itype(j,4).le.ntyp_molec(4))&
1116         .and.(remmat(i,j).eq.0)) then
1117         maxljliplist=maxljliplist+1
1118         mlipljlisti(maxljliplist)=i
1119         mlipljlistj(maxljliplist)=j
1120         if (energy_dec) print *,i,j,remmat(i,j),"lj lip list"
1121         endif
1122         enddo
1123        enddo
1124 !      split the bound of the list
1125        call int_bounds(maxljliplist,iliplj_start,iliplj_end)
1126        iliplj_start=iliplj_start
1127        iliplj_end=iliplj_end
1128 !      now the electrostatic list
1129        maxelecliplist=0
1130        if (.not.allocated(mlipeleclisti)) then
1131        allocate (mlipeleclisti(nres_molec(4)*nres_molec(4)/2))
1132        allocate (mlipeleclistj(nres_molec(4)*nres_molec(4)/2))
1133        endif
1134        do i=1+itmp,nres_molec(4)-1+itmp
1135         do j=i+2,nres_molec(4)+itmp
1136         if ((itype(i,4).le.4).and.(itype(j,4).le.4)) then
1137         maxelecliplist=maxelecliplist+1
1138         mlipeleclisti(maxelecliplist)=i
1139         mlipeleclistj(maxelecliplist)=j
1140         endif
1141         enddo
1142        enddo
1143        call int_bounds(maxelecliplist,ilip_elec_start,ilipelec_end)
1144        ilip_elec_start=ilip_elec_start
1145        ilipelec_end=ilipelec_end
1146 !      nsumgrad=(nres-nnt)*(nres-nnt+1)/2
1147 !      nlen=nres-nnt+1
1148       nsumgrad=(nres-nnt)*(nres-nnt+1)/2
1149       nlen=nres-nnt+1
1150       call int_bounds(nsumgrad,ngrad_start,ngrad_end)
1151       igrad_start=((2*nlen+1) &
1152          -sqrt(float((2*nlen-1)**2-8*(ngrad_start-1))))/2
1153       igrad_end=((2*nlen+1) &
1154          -sqrt(float((2*nlen-1)**2-8*(ngrad_end-1))))/2
1155 !el      allocate(jgrad_start(igrad_start:igrad_end))
1156 !el      allocate(jgrad_end(igrad_start:igrad_end)) !(maxres)
1157       jgrad_start(igrad_start)= &
1158          ngrad_start-(2*nlen-igrad_start)*(igrad_start-1)/2 &
1159          +igrad_start
1160       jgrad_end(igrad_start)=nres
1161       if (igrad_end.gt.igrad_start) jgrad_start(igrad_end)=igrad_end+1
1162       jgrad_end(igrad_end)=ngrad_end-(2*nlen-igrad_end)*(igrad_end-1)/2 &
1163           +igrad_end
1164       do i=igrad_start+1,igrad_end-1
1165         jgrad_start(i)=i+1
1166         jgrad_end(i)=nres
1167       enddo
1168 ! THIS SHOULD BE FIXED
1169       itmp=0
1170       do i=1,4
1171        itmp=itmp+nres_molec(i)
1172       enddo
1173       call int_bounds(nres_molec(5),icatb_start,icatb_end)
1174       icatb_start=icatb_start+itmp
1175       icatb_end=icatb_end+itmp
1176
1177
1178
1179       if (lprint) then
1180         write (*,*) 'Processor:',fg_rank,' CG group',kolor,&
1181        ' absolute rank',myrank,&
1182        ' loc_start',loc_start,' loc_end',loc_end,&
1183        ' ithet_start',ithet_start,' ithet_end',ithet_end,&
1184        ' iphi_start',iphi_start,' iphi_end',iphi_end,&
1185        ' iphid_start',iphid_start,' iphid_end',iphid_end,&
1186        ' ibond_start',ibond_start,' ibond_end',ibond_end,&
1187        ' ibondp_start',ibondp_start,' ibondp_end',ibondp_end,&
1188        ' iturn3_start',iturn3_start,' iturn3_end',iturn3_end,&
1189        ' iturn4_start',iturn4_start,' iturn4_end',iturn4_end,&
1190        ' ivec_start',ivec_start,' ivec_end',ivec_end,&
1191        ' iset_start',iset_start,' iset_end',iset_end,&
1192        ' idihconstr_start',idihconstr_start,' idihconstr_end',&
1193          idihconstr_end
1194        write (*,*) 'Processor:',fg_rank,myrank,' igrad_start',&
1195          igrad_start,' igrad_end',igrad_end,' ngrad_start',ngrad_start,&
1196          ' ngrad_end',ngrad_end
1197 !       do i=igrad_start,igrad_end
1198 !         write(*,*) 'Processor:',fg_rank,myrank,i,&
1199 !          jgrad_start(i),jgrad_end(i)
1200 !       enddo
1201       endif
1202       if (nfgtasks.gt.1) then
1203         call MPI_Allgather(ivec_start,1,MPI_INTEGER,ivec_displ(0),1,&
1204           MPI_INTEGER,FG_COMM1,IERROR)
1205         iaux=ivec_end-ivec_start+1
1206         call MPI_Allgather(iaux,1,MPI_INTEGER,ivec_count(0),1,&
1207           MPI_INTEGER,FG_COMM1,IERROR)
1208         call MPI_Allgather(iset_start-2,1,MPI_INTEGER,iset_displ(0),1,&
1209           MPI_INTEGER,FG_COMM,IERROR)
1210         iaux=iset_end-iset_start+1
1211         call MPI_Allgather(iaux,1,MPI_INTEGER,iset_count(0),1,&
1212           MPI_INTEGER,FG_COMM,IERROR)
1213         call MPI_Allgather(ibond_start,1,MPI_INTEGER,ibond_displ(0),1,&
1214           MPI_INTEGER,FG_COMM,IERROR)
1215         iaux=ibond_end-ibond_start+1
1216         call MPI_Allgather(iaux,1,MPI_INTEGER,ibond_count(0),1,&
1217           MPI_INTEGER,FG_COMM,IERROR)
1218         call MPI_Allgather(ithet_start,1,MPI_INTEGER,ithet_displ(0),1,&
1219           MPI_INTEGER,FG_COMM,IERROR)
1220         iaux=ithet_end-ithet_start+1
1221         call MPI_Allgather(iaux,1,MPI_INTEGER,ithet_count(0),1,&
1222           MPI_INTEGER,FG_COMM,IERROR)
1223         call MPI_Allgather(iphi_start,1,MPI_INTEGER,iphi_displ(0),1,&
1224           MPI_INTEGER,FG_COMM,IERROR)
1225         iaux=iphi_end-iphi_start+1
1226         call MPI_Allgather(iaux,1,MPI_INTEGER,iphi_count(0),1,&
1227           MPI_INTEGER,FG_COMM,IERROR)
1228         call MPI_Allgather(iphi1_start,1,MPI_INTEGER,iphi1_displ(0),1,&
1229           MPI_INTEGER,FG_COMM,IERROR)
1230         iaux=iphi1_end-iphi1_start+1
1231         call MPI_Allgather(iaux,1,MPI_INTEGER,iphi1_count(0),1,&
1232           MPI_INTEGER,FG_COMM,IERROR)
1233         do i=0,nfgtasks-1
1234           do j=1,nres
1235             ielstart_all(j,i)=0
1236             ielend_all(j,i)=0
1237           enddo
1238         enddo
1239         call MPI_Allgather(iturn3_start,1,MPI_INTEGER,&
1240           iturn3_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1241         call MPI_Allgather(iturn4_start,1,MPI_INTEGER,&
1242           iturn4_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1243         call MPI_Allgather(iturn3_end,1,MPI_INTEGER,&
1244           iturn3_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1245         call MPI_Allgather(iturn4_end,1,MPI_INTEGER,&
1246           iturn4_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1247         call MPI_Allgather(iatel_s,1,MPI_INTEGER,&
1248           iatel_s_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1249         call MPI_Allgather(iatel_e,1,MPI_INTEGER,&
1250           iatel_e_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1251         call MPI_Allgather(ielstart(1),nres,MPI_INTEGER,&
1252           ielstart_all(1,0),nres,MPI_INTEGER,FG_COMM,IERROR)
1253         call MPI_Allgather(ielend(1),nres,MPI_INTEGER,&
1254           ielend_all(1,0),nres,MPI_INTEGER,FG_COMM,IERROR)
1255         if (lprint) then
1256         write (iout,*) "iatel_s_all",(iatel_s_all(i),i=0,nfgtasks)
1257         write (iout,*) "iatel_e_all",(iatel_e_all(i),i=0,nfgtasks)
1258         write (iout,*) "iturn3_start_all",&
1259           (iturn3_start_all(i),i=0,nfgtasks-1)
1260         write (iout,*) "iturn3_end_all",&
1261           (iturn3_end_all(i),i=0,nfgtasks-1)
1262         write (iout,*) "iturn4_start_all",&
1263           (iturn4_start_all(i),i=0,nfgtasks-1)
1264         write (iout,*) "iturn4_end_all",&
1265           (iturn4_end_all(i),i=0,nfgtasks-1)
1266         write (iout,*) "The ielstart_all array"
1267 !        do i=0,nfgtasks-1
1268 !         if (iturn3_start_all(i).le.0) iturn3_start_all(i)=1
1269 !         if (iturn4_start_all(i).le.0) iturn4_start_all(i)=1
1270 !        enddo
1271         do i=nnt,nct
1272           write (iout,'(20i4)') i,(ielstart_all(i,j),j=0,nfgtasks-1)
1273         enddo
1274         write (iout,*) "The ielend_all array"
1275         do i=nnt,nct
1276           write (iout,'(20i4)') i,(ielend_all(i,j),j=0,nfgtasks-1)
1277         enddo
1278         call flush(iout)
1279         endif
1280         ntask_cont_from=0
1281         ntask_cont_to=0
1282         itask_cont_from(0)=fg_rank
1283         itask_cont_to(0)=fg_rank
1284         flag=.false.
1285 !el        allocate(iturn3_sent(4,iturn3_start:iturn3_end))
1286 !el        allocate(iturn4_sent(4,iturn4_start:iturn4_end)) !(4,maxres)
1287         do ii=iturn3_start,iturn3_end
1288           call add_int(ii,ii+2,iturn3_sent(1,ii),&
1289                       ntask_cont_to,itask_cont_to,flag)
1290         enddo
1291         do ii=iturn4_start,iturn4_end
1292           call add_int(ii,ii+3,iturn4_sent(1,ii),&
1293                       ntask_cont_to,itask_cont_to,flag)
1294         enddo
1295         do ii=iturn3_start,iturn3_end
1296           call add_int_from(ii,ii+2,ntask_cont_from,itask_cont_from)
1297         enddo
1298         do ii=iturn4_start,iturn4_end
1299           call add_int_from(ii,ii+3,ntask_cont_from,itask_cont_from)
1300         enddo
1301         if (lprint) then
1302         write (iout,*) "After turn3 ntask_cont_from",ntask_cont_from,&
1303          " ntask_cont_to",ntask_cont_to
1304         write (iout,*) "itask_cont_from",&
1305           (itask_cont_from(i),i=1,ntask_cont_from)
1306         write (iout,*) "itask_cont_to",&
1307           (itask_cont_to(i),i=1,ntask_cont_to)
1308         call flush(iout)
1309         endif
1310 !        write (iout,*) "Loop forward"
1311 !        call flush(iout)
1312         do i=iatel_s,iatel_e
1313 !          write (iout,*) "from loop i=",i
1314 !          call flush(iout)
1315           do j=ielstart(i),ielend(i)
1316             call add_int_from(i,j,ntask_cont_from,itask_cont_from)
1317           enddo
1318         enddo
1319 !        write (iout,*) "Loop backward iatel_e-1",iatel_e-1,
1320 !     &     " iatel_e",iatel_e
1321 !        call flush(iout)
1322 #ifndef NEWCORR
1323         nat_sent=0
1324         do i=iatel_s,iatel_e
1325 !          write (iout,*) "i",i," ielstart",ielstart(i),
1326 !     &      " ielend",ielend(i)
1327 !          call flush(iout)
1328           flag=.false.
1329           do j=ielstart(i),ielend(i)
1330             call add_int(i,j,iint_sent(1,j,nat_sent+1),ntask_cont_to,&
1331                         itask_cont_to,flag)
1332           enddo
1333           if (flag) then
1334             nat_sent=nat_sent+1
1335             iat_sent(nat_sent)=i
1336           endif
1337         enddo
1338 #endif
1339         if (lprint) then
1340         write (iout,*)"After longrange ntask_cont_from",ntask_cont_from,&
1341          " ntask_cont_to",ntask_cont_to
1342         write (iout,*) "itask_cont_from",&
1343           (itask_cont_from(i),i=1,ntask_cont_from)
1344         write (iout,*) "itask_cont_to",&
1345           (itask_cont_to(i),i=1,ntask_cont_to)
1346         call flush(iout)
1347 #ifndef NEWCORR
1348         write (iout,*) "iint_sent"
1349         do i=1,nat_sent
1350           ii=iat_sent(i)
1351           write (iout,'(20i4)') ii,(j,(iint_sent(k,j,i),k=1,4),&
1352             j=ielstart(ii),ielend(ii))
1353         enddo
1354 #endif
1355         write (iout,*) "iturn3_sent iturn3_start",iturn3_start,&
1356           " iturn3_end",iturn3_end
1357         write (iout,'(20i4)') (i,(iturn3_sent(j,i),j=1,4),&
1358            i=iturn3_start,iturn3_end)
1359         write (iout,*) "iturn4_sent iturn4_start",iturn4_start,&
1360           " iturn4_end",iturn4_end
1361         write (iout,'(20i4)') (i,(iturn4_sent(j,i),j=1,4),&
1362            i=iturn4_start,iturn4_end)
1363         call flush(iout)
1364         endif
1365         call MPI_Gather(ntask_cont_from,1,MPI_INTEGER,&
1366          ntask_cont_from_all,1,MPI_INTEGER,king,FG_COMM,IERR)
1367 !        write (iout,*) "Gather ntask_cont_from ended"
1368 !        call flush(iout)
1369         call MPI_Gather(itask_cont_from(0),nfgtasks,MPI_INTEGER,&
1370          itask_cont_from_all(0,0),nfgtasks,MPI_INTEGER,king,&
1371          FG_COMM,IERR)
1372 !        write (iout,*) "Gather itask_cont_from ended"
1373 !        call flush(iout)
1374         call MPI_Gather(ntask_cont_to,1,MPI_INTEGER,ntask_cont_to_all,&
1375          1,MPI_INTEGER,king,FG_COMM,IERR)
1376 !        write (iout,*) "Gather ntask_cont_to ended"
1377 !        call flush(iout)
1378         call MPI_Gather(itask_cont_to,nfgtasks,MPI_INTEGER,&
1379          itask_cont_to_all,nfgtasks,MPI_INTEGER,king,FG_COMM,IERR)
1380 !        write (iout,*) "Gather itask_cont_to ended"
1381 !        call flush(iout)
1382         if (fg_rank.eq.king) then
1383           write (iout,*)"Contact receive task map (proc, #tasks, tasks)"
1384           do i=0,nfgtasks-1
1385             write (iout,'(20i4)') i,ntask_cont_from_all(i),&
1386               (itask_cont_from_all(j,i),j=1,ntask_cont_from_all(i))
1387           enddo
1388           write (iout,*)
1389           call flush(iout)
1390           write (iout,*) "Contact send task map (proc, #tasks, tasks)"
1391           do i=0,nfgtasks-1
1392             write (iout,'(20i4)') i,ntask_cont_to_all(i),&
1393              (itask_cont_to_all(j,i),j=1,ntask_cont_to_all(i))
1394           enddo
1395           write (iout,*)
1396           call flush(iout)
1397 ! Check if every send will have a matching receive
1398           ncheck_to=0
1399           ncheck_from=0
1400           do i=0,nfgtasks-1
1401             ncheck_to=ncheck_to+ntask_cont_to_all(i)
1402             ncheck_from=ncheck_from+ntask_cont_from_all(i)
1403           enddo
1404           write (iout,*) "Control sums",ncheck_from,ncheck_to
1405           if (ncheck_from.ne.ncheck_to) then
1406             write (iout,*) "Error: #receive differs from #send."
1407             write (iout,*) "Terminating program...!"
1408             call flush(iout)
1409             flag=.false.
1410           else
1411             flag=.true.
1412             do i=0,nfgtasks-1
1413               do j=1,ntask_cont_to_all(i)
1414                 ii=itask_cont_to_all(j,i)
1415                 do k=1,ntask_cont_from_all(ii)
1416                   if (itask_cont_from_all(k,ii).eq.i) then
1417                     if(lprint)write(iout,*)"Matching send/receive",i,ii
1418                     exit
1419                   endif
1420                 enddo
1421                 if (k.eq.ntask_cont_from_all(ii)+1) then
1422                   flag=.false.
1423                   write (iout,*) "Error: send by",j," to",ii,&
1424                     " would have no matching receive"
1425                 endif
1426               enddo
1427             enddo
1428           endif
1429           if (.not.flag) then
1430             write (iout,*) "Unmatched sends; terminating program"
1431             call flush(iout)
1432           endif
1433         endif
1434         call MPI_Bcast(flag,1,MPI_LOGICAL,king,FG_COMM,IERROR)
1435 !        write (iout,*) "flag broadcast ended flag=",flag
1436 !        call flush(iout)
1437         if (.not.flag) then
1438           call MPI_Finalize(IERROR)
1439           stop "Error in INIT_INT_TABLE: unmatched send/receive."
1440         endif
1441         call MPI_Comm_group(FG_COMM,fg_group,IERR)
1442 !        write (iout,*) "MPI_Comm_group ended"
1443 !        call flush(iout)
1444         call MPI_Group_incl(fg_group,ntask_cont_from+1,&
1445           itask_cont_from(0),CONT_FROM_GROUP,IERR)
1446         call MPI_Group_incl(fg_group,ntask_cont_to+1,itask_cont_to(0),&
1447           CONT_TO_GROUP,IERR)
1448 #ifndef NEWCORR
1449         do i=1,nat_sent
1450           ii=iat_sent(i)
1451           iaux=4*(ielend(ii)-ielstart(ii)+1)
1452           if (iaux.lt.0) iaux=0
1453           call MPI_Group_translate_ranks(fg_group,iaux,&
1454             iint_sent(1,ielstart(ii),i),CONT_TO_GROUP,&
1455             iint_sent_local(1,ielstart(ii),i),IERR )
1456 !          write (iout,*) "Ranks translated i=",i
1457 !          call flush(iout)
1458         enddo
1459 #endif
1460         iaux=4*(iturn3_end-iturn3_start+1)
1461           if (iaux.lt.0) iaux=0
1462         call MPI_Group_translate_ranks(fg_group,iaux,&
1463            iturn3_sent(1,iturn3_start),CONT_TO_GROUP,&
1464            iturn3_sent_local(1,iturn3_start),IERR)
1465         iaux=4*(iturn4_end-iturn4_start+1)
1466           if (iaux.lt.0) iaux=0
1467         call MPI_Group_translate_ranks(fg_group,iaux,&
1468            iturn4_sent(1,iturn4_start),CONT_TO_GROUP,&
1469            iturn4_sent_local(1,iturn4_start),IERR)
1470         if (lprint) then
1471 #ifndef NEWCORR
1472
1473         write (iout,*) "iint_sent_local"
1474         do i=1,nat_sent
1475           ii=iat_sent(i)
1476           write (iout,'(20i4)') ii,(j,(iint_sent_local(k,j,i),k=1,4),&
1477             j=ielstart(ii),ielend(ii))
1478           call flush(iout)
1479         enddo
1480 #endif
1481         if (iturn3_end.gt.0) then
1482         write (iout,*) "iturn3_sent_local iturn3_start",iturn3_start,&
1483           " iturn3_end",iturn3_end
1484         write (iout,'(20i4)') (i,(iturn3_sent_local(j,i),j=1,4),&
1485            i=iturn3_start,iturn3_end)
1486         write (iout,*) "iturn4_sent_local iturn4_start",iturn4_start,&
1487           " iturn4_end",iturn4_end
1488         write (iout,'(20i4)') (i,(iturn4_sent_local(j,i),j=1,4),&
1489            i=iturn4_start,iturn4_end)
1490         call flush(iout)
1491         endif
1492         endif
1493         call MPI_Group_free(fg_group,ierr)
1494         call MPI_Group_free(cont_from_group,ierr)
1495         call MPI_Group_free(cont_to_group,ierr)
1496         call MPI_Type_contiguous(3,MPI_DOUBLE_PRECISION,MPI_UYZ,IERROR)
1497         call MPI_Type_commit(MPI_UYZ,IERROR)
1498         call MPI_Type_contiguous(18,MPI_DOUBLE_PRECISION,MPI_UYZGRAD,&
1499           IERROR)
1500         call MPI_Type_commit(MPI_UYZGRAD,IERROR)
1501         call MPI_Type_contiguous(maxcontsshi,MPI_INTEGER,MPI_I50,IERROR)
1502         call MPI_Type_commit(MPI_I50,IERROR)
1503         call MPI_Type_contiguous(maxcontsshi,MPI_DOUBLE_PRECISION,MPI_D50,IERROR)
1504         call MPI_Type_commit(MPI_D50,IERROR)
1505
1506          impishi=maxcontsshi*3
1507 !        call MPI_Type_contiguous(impishi,MPI_DOUBLE_PRECISION, &
1508 !        MPI_SHI,IERROR)
1509 !        call MPI_Type_commit(MPI_SHI,IERROR)
1510 !        print *,MPI_SHI,"MPI_SHI",MPI_D50
1511         call MPI_Type_contiguous(2,MPI_DOUBLE_PRECISION,MPI_MU,IERROR)
1512         call MPI_Type_commit(MPI_MU,IERROR)
1513         call MPI_Type_contiguous(4,MPI_DOUBLE_PRECISION,MPI_MAT1,IERROR)
1514         call MPI_Type_commit(MPI_MAT1,IERROR)
1515         call MPI_Type_contiguous(8,MPI_DOUBLE_PRECISION,MPI_MAT2,IERROR)
1516         call MPI_Type_commit(MPI_MAT2,IERROR)
1517         call MPI_Type_contiguous(6,MPI_DOUBLE_PRECISION,MPI_THET,IERROR)
1518         call MPI_Type_commit(MPI_THET,IERROR)
1519         call MPI_Type_contiguous(9,MPI_DOUBLE_PRECISION,MPI_GAM,IERROR)
1520         call MPI_Type_commit(MPI_GAM,IERROR)
1521
1522 !el        allocate(lentyp(0:nfgtasks-1))
1523 #ifndef MATGATHER
1524 ! 9/22/08 Derived types to send matrices which appear in correlation terms
1525         do i=0,nfgtasks-1
1526           if (ivec_count(i).eq.ivec_count(0)) then
1527             lentyp(i)=0
1528           else
1529             lentyp(i)=1
1530           endif
1531         enddo
1532         do ind_typ=lentyp(0),lentyp(nfgtasks-1)
1533         if (ind_typ.eq.0) then
1534           ichunk=ivec_count(0)
1535         else
1536           ichunk=ivec_count(1)
1537         endif
1538 !        do i=1,4
1539 !          blocklengths(i)=4
1540 !        enddo
1541 !        displs(1)=0
1542 !        do i=2,4
1543 !          displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1544 !        enddo
1545 !        do i=1,4
1546 !          blocklengths(i)=blocklengths(i)*ichunk
1547 !        enddo
1548 !        write (iout,*) "blocklengths and displs"
1549 !        do i=1,4
1550 !          write (iout,*) i,blocklengths(i),displs(i)
1551 !        enddo
1552 !        call flush(iout)
1553 !        call MPI_Type_indexed(4,blocklengths(1),displs(1),
1554 !     &    MPI_DOUBLE_PRECISION,MPI_ROTAT1(ind_typ),IERROR)
1555 !        call MPI_Type_commit(MPI_ROTAT1(ind_typ),IERROR)
1556 !        write (iout,*) "MPI_ROTAT1",MPI_ROTAT1
1557 !        do i=1,4
1558 !          blocklengths(i)=2
1559 !        enddo
1560 !        displs(1)=0
1561 !        do i=2,4
1562 !          displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1563 !        enddo
1564 !        do i=1,4
1565 !          blocklengths(i)=blocklengths(i)*ichunk
1566 !        enddo
1567 !        write (iout,*) "blocklengths and displs"
1568 !        do i=1,4
1569 !          write (iout,*) i,blocklengths(i),displs(i)
1570 !        enddo
1571 !        call flush(iout)
1572 !        call MPI_Type_indexed(4,blocklengths(1),displs(1),
1573 !     &    MPI_DOUBLE_PRECISION,MPI_ROTAT2(ind_typ),IERROR)
1574 !        call MPI_Type_commit(MPI_ROTAT2(ind_typ),IERROR)
1575 !        write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
1576         do i=1,8
1577           blocklengths(i)=2
1578         enddo
1579         displs(1)=0
1580         do i=2,8
1581           displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1582         enddo
1583         do i=1,15
1584           blocklengths(i)=blocklengths(i)*ichunk
1585         enddo
1586         call MPI_Type_indexed(8,blocklengths,displs,&
1587           MPI_DOUBLE_PRECISION,MPI_PRECOMP11(ind_typ),IERROR)
1588         call MPI_Type_commit(MPI_PRECOMP11(ind_typ),IERROR)
1589         do i=1,8
1590           blocklengths(i)=4
1591         enddo
1592         displs(1)=0
1593         do i=2,8
1594           displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1595         enddo
1596         do i=1,15
1597           blocklengths(i)=blocklengths(i)*ichunk
1598         enddo
1599         call MPI_Type_indexed(8,blocklengths,displs,&
1600           MPI_DOUBLE_PRECISION,MPI_PRECOMP12(ind_typ),IERROR)
1601         call MPI_Type_commit(MPI_PRECOMP12(ind_typ),IERROR)
1602         do i=1,6
1603           blocklengths(i)=4
1604         enddo
1605         displs(1)=0
1606         do i=2,6
1607           displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1608         enddo
1609         do i=1,6
1610           blocklengths(i)=blocklengths(i)*ichunk
1611         enddo
1612         call MPI_Type_indexed(6,blocklengths,displs,&
1613           MPI_DOUBLE_PRECISION,MPI_PRECOMP22(ind_typ),IERROR)
1614         call MPI_Type_commit(MPI_PRECOMP22(ind_typ),IERROR)
1615         do i=1,2
1616           blocklengths(i)=8
1617         enddo
1618         displs(1)=0
1619         do i=2,2
1620           displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1621         enddo
1622         do i=1,2
1623           blocklengths(i)=blocklengths(i)*ichunk
1624         enddo
1625         call MPI_Type_indexed(2,blocklengths,displs,&
1626           MPI_DOUBLE_PRECISION,MPI_PRECOMP23(ind_typ),IERROR)
1627         call MPI_Type_commit(MPI_PRECOMP23(ind_typ),IERROR)
1628         do i=1,4
1629           blocklengths(i)=1
1630         enddo
1631         displs(1)=0
1632         do i=2,4
1633           displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1634         enddo
1635         do i=1,4
1636           blocklengths(i)=blocklengths(i)*ichunk
1637         enddo
1638         call MPI_Type_indexed(4,blocklengths,displs,&
1639           MPI_DOUBLE_PRECISION,MPI_ROTAT_OLD(ind_typ),IERROR)
1640         call MPI_Type_commit(MPI_ROTAT_OLD(ind_typ),IERROR)
1641         enddo
1642 #endif
1643       endif
1644       iint_start=ivec_start+1
1645       iint_end=ivec_end+1
1646       do i=0,nfgtasks-1
1647           iint_count(i)=ivec_count(i)
1648           iint_displ(i)=ivec_displ(i)
1649           ivec_displ(i)=ivec_displ(i)-1
1650           iset_displ(i)=iset_displ(i)-1
1651           ithet_displ(i)=ithet_displ(i)-1
1652           iphi_displ(i)=iphi_displ(i)-1
1653           iphi1_displ(i)=iphi1_displ(i)-1
1654           ibond_displ(i)=ibond_displ(i)-1
1655       enddo
1656       if (nfgtasks.gt.1 .and. fg_rank.eq.king &
1657           .and. (me.eq.0 .or. .not. out1file)) then
1658         write (iout,*) "IVEC_DISPL, IVEC_COUNT, ISET_START, ISET_COUNT"
1659         do i=0,nfgtasks-1
1660           write (iout,*) i,ivec_displ(i),ivec_count(i),iset_displ(i),&
1661             iset_count(i)
1662         enddo
1663         write (iout,*) "iphi_start",iphi_start," iphi_end",iphi_end,&
1664           " iphi1_start",iphi1_start," iphi1_end",iphi1_end
1665         write (iout,*)"IPHI_COUNT, IPHI_DISPL, IPHI1_COUNT, IPHI1_DISPL"
1666         do i=0,nfgtasks-1
1667           write (iout,*) i,iphi_count(i),iphi_displ(i),iphi1_count(i),&
1668             iphi1_displ(i)
1669         enddo
1670         write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',&
1671           nele_int_tot,' electrostatic and ',nscp_int_tot,&
1672           ' SC-p interactions','were distributed among',nfgtasks,&
1673           ' fine-grain processors.'
1674       endif
1675 #else
1676       loc_start=2
1677       loc_end=nres_molec(1)-1
1678       ithet_start=3
1679       ithet_end=nres_molec(1)
1680       ithet_nucl_start=3+nres_molec(1)
1681       ithet_nucl_end=nres_molec(1)+nres_molec(2)
1682       iturn3_start=nnt
1683       iturn3_end=nct_molec(1)-3
1684       iturn4_start=nnt
1685       iturn4_end=nct_molec(1)-4
1686       iphi_start=nnt+3
1687       iphi_end=nct_molec(1)
1688       iphi1_start=4
1689       iphi1_end=nres_molec(1)
1690       iphi_nucl_start=4+nres_molec(1)
1691       iphi_nucl_end=nres_molec(1)+nres_molec(2)
1692       idihconstr_start=1
1693       idihconstr_end=ndih_constr
1694       ithetaconstr_start=1
1695       ithetaconstr_end=ntheta_constr
1696       iphid_start=iphi_start
1697       iphid_end=iphi_end-1
1698       itau_start=4
1699       itau_end=nres_molec(1)
1700       ibond_start=2
1701       ibond_end=nres_molec(1)-1
1702       ibond_nucl_start=2+nres_molec(1)
1703       ibond_nucl_end=nres_molec(2)-1
1704       ibondp_start=nnt
1705       ibondp_end=nct_molec(1)-1
1706       ibondp_nucl_start=nnt_molec(2)
1707       ibondp_nucl_end=nct_molec(2)
1708       ivec_start=1
1709       ivec_end=nres_molec(1)-1
1710       iset_start=3
1711       iset_end=nres_molec(1)+1
1712       iint_start=2
1713       iint_end=nres_molec(1)-1
1714       ilip_start=1
1715       ilip_end=nres_molec(1)
1716       itube_start=1
1717       itube_end=nres_molec(1)
1718 #endif
1719 !el       common /przechowalnia/
1720 !      deallocate(iturn3_start_all)
1721 !      deallocate(iturn3_end_all)
1722 !      deallocate(iturn4_start_all)
1723 !      deallocate(iturn4_end_all)
1724 !      deallocate(iatel_s_all)
1725 !      deallocate(iatel_e_all)
1726 !      deallocate(ielstart_all)
1727 !      deallocate(ielend_all)
1728
1729 !      deallocate(ntask_cont_from_all)
1730 !      deallocate(ntask_cont_to_all)
1731 !      deallocate(itask_cont_from_all)
1732 !      deallocate(itask_cont_to_all)
1733 !el----------
1734       return
1735       end subroutine init_int_table
1736 #ifdef MPI
1737 !-----------------------------------------------------------------------------
1738       subroutine add_int(ii,jj,itask,ntask_cont_to,itask_cont_to,flag)
1739
1740 !el      implicit none
1741 !      include "DIMENSIONS"
1742 !      include "COMMON.INTERACT"
1743 !      include "COMMON.SETUP"
1744 !      include "COMMON.IOUNITS"
1745       integer :: ii,jj,ntask_cont_to
1746       integer,dimension(4) :: itask
1747       integer :: itask_cont_to(0:nfgtasks-1)    !(0:max_fg_procs-1)
1748       logical :: flag
1749 !el      integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1750 !el       iturn4_end_all,iatel_s_all,iatel_e_all        !(0:max_fg_procs)
1751 !el      integer,dimension(nres,0:nfgtasks-1) :: ielstart_all,ielend_all        !(maxres,0:max_fg_procs-1)
1752 !el      common /przechowalnia/ iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1753 !el       iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1754       integer :: iproc,isent,k,l
1755 ! Determines whether to send interaction ii,jj to other processors; a given
1756 ! interaction can be sent to at most 2 processors.
1757 ! Sets flag=.true. if interaction ii,jj needs to be sent to at least
1758 ! one processor, otherwise flag is unchanged from the input value.
1759       isent=0
1760       itask(1)=fg_rank
1761       itask(2)=fg_rank
1762       itask(3)=fg_rank
1763       itask(4)=fg_rank
1764 !      write (iout,*) "ii",ii," jj",jj
1765 ! Loop over processors to check if anybody could need interaction ii,jj
1766       do iproc=0,fg_rank-1
1767 ! Check if the interaction matches any turn3 at iproc
1768         do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1769           l=k+2
1770           if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 &
1771          .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) &
1772           then
1773 !            write (iout,*) "turn3 to iproc",iproc," ij",ii,jj,"kl",k,l
1774 !            call flush(iout)
1775             flag=.true.
1776             if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1777               .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1778               isent=isent+1
1779               itask(isent)=iproc
1780               call add_task(iproc,ntask_cont_to,itask_cont_to)
1781             endif
1782           endif
1783         enddo
1784 ! Check if the interaction matches any turn4 at iproc
1785         do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1786           l=k+3
1787           if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 &
1788          .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) &
1789           then
1790 !            write (iout,*) "turn3 to iproc",iproc," ij",ii,jj," kl",k,l
1791 !            call flush(iout)
1792             flag=.true.
1793             if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1794               .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1795               isent=isent+1
1796               itask(isent)=iproc
1797               call add_task(iproc,ntask_cont_to,itask_cont_to)
1798             endif
1799           endif
1800         enddo
1801         if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0 .and. &
1802         iatel_s_all(iproc).le.ii-1 .and. iatel_e_all(iproc).ge.ii-1)then
1803           if (ielstart_all(ii-1,iproc).le.jj-1.and. &
1804               ielend_all(ii-1,iproc).ge.jj-1) then
1805             flag=.true.
1806             if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1807               .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1808               isent=isent+1
1809               itask(isent)=iproc
1810               call add_task(iproc,ntask_cont_to,itask_cont_to)
1811             endif
1812           endif
1813           if (ielstart_all(ii-1,iproc).le.jj+1.and. &
1814               ielend_all(ii-1,iproc).ge.jj+1) then
1815             flag=.true.
1816             if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1817               .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1818               isent=isent+1
1819               itask(isent)=iproc
1820               call add_task(iproc,ntask_cont_to,itask_cont_to)
1821             endif
1822           endif
1823         endif
1824       enddo
1825       return
1826       end subroutine add_int
1827 !-----------------------------------------------------------------------------
1828       subroutine add_int_from(ii,jj,ntask_cont_from,itask_cont_from)
1829
1830 !el      use MPI_data
1831 !el      implicit none
1832 !      include "DIMENSIONS"
1833 !      include "COMMON.INTERACT"
1834 !      include "COMMON.SETUP"
1835 !      include "COMMON.IOUNITS"
1836       integer :: ii,jj,itask(2),ntask_cont_from,&
1837        itask_cont_from(0:nfgtasks-1)    !(0:max_fg_procs)
1838       logical :: flag
1839 !el      integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,&
1840 !el       iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all       !(0:max_fg_procs)
1841 !el      integer,dimension(nres,0:nfgtasks-1) :: ielstart_all,ielend_all        !(maxres,0:max_fg_procs-1)
1842 !el      common /przechowalnia/ iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1843 !el       iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1844       integer :: iproc,k,l
1845       do iproc=fg_rank+1,nfgtasks-1
1846         do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1847           l=k+2
1848           if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 &
1849          .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) &
1850           then
1851 !            write (iout,*)"turn3 from iproc",iproc," ij",ii,jj," kl",k,l
1852             call add_task(iproc,ntask_cont_from,itask_cont_from)
1853           endif
1854         enddo
1855         do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1856           l=k+3
1857           if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 &
1858          .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) &
1859           then
1860 !            write (iout,*)"turn4 from iproc",iproc," ij",ii,jj," kl",k,l
1861             call add_task(iproc,ntask_cont_from,itask_cont_from)
1862           endif
1863         enddo
1864         if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0) then
1865           if (ii+1.ge.iatel_s_all(iproc).and.ii+1.le.iatel_e_all(iproc)) &
1866           then
1867             if (jj+1.ge.ielstart_all(ii+1,iproc).and. &
1868                 jj+1.le.ielend_all(ii+1,iproc)) then
1869               call add_task(iproc,ntask_cont_from,itask_cont_from)
1870             endif
1871             if (jj-1.ge.ielstart_all(ii+1,iproc).and. &
1872                 jj-1.le.ielend_all(ii+1,iproc)) then
1873               call add_task(iproc,ntask_cont_from,itask_cont_from)
1874             endif
1875           endif
1876           if (ii-1.ge.iatel_s_all(iproc).and.ii-1.le.iatel_e_all(iproc)) &
1877           then
1878             if (jj-1.ge.ielstart_all(ii-1,iproc).and. &
1879                 jj-1.le.ielend_all(ii-1,iproc)) then
1880               call add_task(iproc,ntask_cont_from,itask_cont_from)
1881             endif
1882             if (jj+1.ge.ielstart_all(ii-1,iproc).and. &
1883                 jj+1.le.ielend_all(ii-1,iproc)) then
1884                call add_task(iproc,ntask_cont_from,itask_cont_from)
1885             endif
1886           endif
1887         endif
1888       enddo
1889       return
1890       end subroutine add_int_from
1891 !-----------------------------------------------------------------------------
1892       subroutine add_task(iproc,ntask_cont,itask_cont)
1893
1894 !el      use MPI_data
1895 !el      implicit none
1896 !      include "DIMENSIONS"
1897       integer :: iproc,ntask_cont,itask_cont(0:nfgtasks-1)      !(0:max_fg_procs-1)
1898       integer :: ii
1899       do ii=1,ntask_cont
1900         if (itask_cont(ii).eq.iproc) return
1901       enddo
1902       ntask_cont=ntask_cont+1
1903       itask_cont(ntask_cont)=iproc
1904       return
1905       end subroutine add_task
1906 #endif
1907 !-----------------------------------------------------------------------------
1908 #if defined MPI || defined WHAM_RUN
1909       subroutine int_partition(int_index,lower_index,upper_index,atom,&
1910        at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
1911
1912 !      implicit real*8 (a-h,o-z)
1913 !      include 'DIMENSIONS'
1914 !      include 'COMMON.IOUNITS'
1915       integer :: int_index,lower_index,upper_index,atom,at_start,at_end,&
1916        first_atom,last_atom,int_gr,jat_start,jat_end,int_index_old
1917       logical :: lprn
1918       lprn=.false.
1919       if (lprn) write (iout,*) 'int_index=',int_index
1920       int_index_old=int_index
1921       int_index=int_index+last_atom-first_atom+1
1922       if (lprn) &
1923          write (iout,*) 'int_index=',int_index,&
1924                      ' int_index_old',int_index_old,&
1925                      ' lower_index=',lower_index,&
1926                      ' upper_index=',upper_index,&
1927                      ' atom=',atom,' first_atom=',first_atom,&
1928                      ' last_atom=',last_atom
1929       if (int_index.ge.lower_index) then
1930         int_gr=int_gr+1
1931         if (at_start.eq.0) then
1932           at_start=atom
1933           jat_start=first_atom-1+lower_index-int_index_old
1934         else
1935           jat_start=first_atom
1936         endif
1937         if (lprn) write (iout,*) 'jat_start',jat_start
1938         if (int_index.ge.upper_index) then
1939           at_end=atom
1940           jat_end=first_atom-1+upper_index-int_index_old
1941           return 1
1942         else
1943           jat_end=last_atom
1944         endif
1945         if (lprn) write (iout,*) 'jat_end',jat_end
1946       endif
1947       return
1948       end subroutine int_partition
1949 #endif
1950 !-----------------------------------------------------------------------------
1951 #ifndef CLUSTER
1952       subroutine hpb_partition
1953
1954 !      implicit real*8 (a-h,o-z)
1955 !      include 'DIMENSIONS'
1956 #ifdef MPI
1957       include 'mpif.h'
1958 #endif
1959 !      include 'COMMON.SBRIDGE'
1960 !      include 'COMMON.IOUNITS'
1961 !      include 'COMMON.SETUP'
1962 #ifdef MPI
1963       call int_bounds(nhpb,link_start,link_end)
1964       write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
1965         ' absolute rank',MyRank,&
1966         ' nhpb',nhpb,' link_start=',link_start,&
1967         ' link_end',link_end
1968 #else
1969       link_start=1
1970       link_end=nhpb
1971 #endif
1972       return
1973       end subroutine hpb_partition
1974 #endif
1975 !-----------------------------------------------------------------------------
1976 ! misc.f in module io_base
1977 !-----------------------------------------------------------------------------
1978 !-----------------------------------------------------------------------------
1979 ! parmread.F
1980 !-----------------------------------------------------------------------------
1981       subroutine getenv_loc(var, val)
1982
1983       character(*) :: var, val
1984
1985 #ifdef WINIFL
1986       character(len=2000) :: line
1987 !el      external ilen
1988
1989       open (196,file='env',status='old',readonly,shared)
1990       iread=0
1991 !      write(*,*)'looking for ',var
1992 10    read(196,*,err=11,end=11)line
1993       iread=index(line,var)
1994 !      write(*,*)iread,' ',var,' ',line
1995       if (iread.eq.0) go to 10
1996 !      write(*,*)'---> ',line
1997 11    continue
1998       if(iread.eq.0) then
1999 !       write(*,*)'CHUJ'
2000        val=''
2001       else
2002        iread=iread+ilen(var)+1
2003        read (line(iread:),*,err=12,end=12) val
2004 !       write(*,*)'OK: ',var,' = ',val
2005       endif
2006       close(196)
2007       return
2008 12    val=''
2009       close(196)
2010 #elif (defined CRAY)
2011       integer :: lennam,lenval,ierror
2012 !
2013 !        getenv using a POSIX call, useful on the T3D
2014 !        Sept 1996, comment out error check on advice of H. Pritchard
2015 !
2016       lennam = len(var)
2017       if(lennam.le.0) stop '--error calling getenv--'
2018       call pxfgetenv(var,lennam,val,lenval,ierror)
2019 !-HP- if(ierror.ne.0) stop '--error returned by pxfgetenv--'
2020 #else
2021       call getenv(var,val)
2022 #endif
2023
2024       return
2025       end subroutine getenv_loc
2026 !-----------------------------------------------------------------------------
2027 ! readrtns_CSA.F
2028 !-----------------------------------------------------------------------------
2029       subroutine setup_var
2030
2031       integer :: i,mnum
2032 !      implicit real*8 (a-h,o-z)
2033 !      include 'DIMENSIONS'
2034 !      include 'COMMON.IOUNITS'
2035 !      include 'COMMON.GEO'
2036 !      include 'COMMON.VAR'
2037 !      include 'COMMON.INTERACT'
2038 !      include 'COMMON.LOCAL'
2039 !      include 'COMMON.NAMES'
2040 !      include 'COMMON.CHAIN'
2041 !      include 'COMMON.FFIELD'
2042 !      include 'COMMON.SBRIDGE'
2043 !      include 'COMMON.HEADER'
2044 !      include 'COMMON.CONTROL'
2045 !      include 'COMMON.DBASE'
2046 !      include 'COMMON.THREAD'
2047 !      include 'COMMON.TIME1'
2048 ! Set up variable list.
2049       ntheta=nres-2
2050       nphi=nres-3
2051       nvar=ntheta+nphi
2052       nside=0
2053       do i=2,nres-1
2054       mnum=molnum(i)
2055       write(iout,*) "i",molnum(i)
2056 #ifdef WHAM_RUN
2057         if (itype(i,1).ne.10) then
2058 #else
2059         if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum) .and. mnum.lt.4) then
2060 #endif
2061           nside=nside+1
2062           ialph(i,1)=nvar+nside
2063           ialph(nside,2)=i
2064         endif
2065       enddo
2066       if (indphi.gt.0) then
2067         nvar=nphi
2068       else if (indback.gt.0) then
2069         nvar=nphi+ntheta
2070       else
2071         nvar=nvar+2*nside
2072       endif
2073 !d    write (iout,'(3i4)') (i,ialph(i,1),ialph(i,2),i=2,nres-1)
2074       return
2075       end subroutine setup_var
2076 !-----------------------------------------------------------------------------
2077 ! timing.F
2078 !-----------------------------------------------------------------------------
2079 ! $Date: 1994/10/05 16:41:52 $
2080 ! $Revision: 2.2 $
2081 !
2082       subroutine set_timers
2083 !
2084 !el      implicit none
2085 !el      real(kind=8) :: tcpu
2086 !      include 'COMMON.TIME1'
2087 !#ifdef MP
2088 #ifdef MPI
2089       include 'mpif.h'
2090 #endif
2091 ! Diminish the assigned time limit a little so that there is some time to
2092 ! end a batch job
2093 !     timlim=batime-150.0
2094 ! Calculate the initial time, if it is not zero (e.g. for the SUN).
2095       stime=tcpu()
2096 #if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
2097 #ifdef MPI
2098       walltime=MPI_WTIME()
2099       time_reduce=0.0d0
2100       time_allreduce=0.0d0
2101       time_bcast=0.0d0
2102       time_gather=0.0d0
2103       time_sendrecv=0.0d0
2104       time_scatter=0.0d0
2105       time_scatter_fmat=0.0d0
2106       time_scatter_ginv=0.0d0
2107       time_scatter_fmatmult=0.0d0
2108       time_scatter_ginvmult=0.0d0
2109       time_barrier_e=0.0d0
2110       time_barrier_g=0.0d0
2111       time_enecalc=0.0d0
2112       time_sumene=0.0d0
2113       time_lagrangian=0.0d0
2114       time_sumgradient=0.0d0
2115       time_intcartderiv=0.0d0
2116       time_inttocart=0.0d0
2117       time_ginvmult=0.0d0
2118       time_fricmatmult=0.0d0
2119       time_cartgrad=0.0d0
2120       time_bcastc=0.0d0
2121       time_bcast7=0.0d0
2122       time_bcastw=0.0d0
2123       time_intfcart=0.0d0
2124       time_vec=0.0d0
2125       time_mat=0.0d0
2126       time_fric=0.0d0
2127       time_stoch=0.0d0
2128       time_fricmatmult=0.0d0
2129       time_fsample=0.0d0
2130 #endif
2131 #endif
2132 !d    print *,' in SET_TIMERS stime=',stime
2133       return
2134       end subroutine set_timers
2135 !-----------------------------------------------------------------------------
2136 #ifndef CLUSTER
2137       logical function stopx(nf)
2138 ! This function returns .true. if one of the following reasons to exit SUMSL
2139 ! occurs. The "reason" code is stored in WHATSUP passed thru a COMMON block:
2140 !
2141 !... WHATSUP = 0 - go on, no reason to stop. Stopx will return .false.
2142 !...           1 - Time up in current node;
2143 !...           2 - STOP signal was received from another node because the
2144 !...               node's task was accomplished (parallel only);
2145 !...          -1 - STOP signal was received from another node because of error;
2146 !...          -2 - STOP signal was received from another node, because
2147 !...               the node's time was up.
2148 !      implicit real*8 (a-h,o-z)
2149 !      include 'DIMENSIONS'
2150 !el#ifdef WHAM_RUN
2151 !el      use control_data, only:WhatsUp
2152 !el#endif
2153 #ifdef MP
2154 !el      use MPI_data   !include 'COMMON.INFO'
2155       include 'mpif.h'
2156 #endif
2157       integer :: nf
2158 !el      logical :: ovrtim
2159
2160 !      include 'COMMON.IOUNITS'
2161 !      include 'COMMON.TIME1'
2162       integer :: Kwita
2163
2164 !d    print *,'Processor',MyID,' NF=',nf
2165 !d      write (iout,*) "stopx: ",nf
2166 #ifndef WHAM_RUN
2167 #ifndef MPI
2168       if (ovrtim()) then
2169 ! Finish if time is up.
2170          stopx = .true.
2171          WhatsUp=1
2172 #ifdef MPL
2173       else if (mod(nf,100).eq.0) then
2174 ! Other processors might have finished. Check this every 100th function
2175 ! evaluation.
2176 ! Master checks if any other processor has sent accepted conformation(s) to it.
2177          if (MyID.ne.MasterID) call receive_mcm_info
2178          if (MyID.eq.MasterID) call receive_conf
2179 !d       print *,'Processor ',MyID,' is checking STOP: nf=',nf
2180          call recv_stop_sig(Kwita)
2181          if (Kwita.eq.-1) then
2182            write (iout,'(a,i4,a,i5)') 'Processor',&
2183            MyID,' has received STOP signal in STOPX; NF=',nf
2184            write (*,'(a,i4,a,i5)') 'Processor',&
2185            MyID,' has received STOP signal in STOPX; NF=',nf
2186            stopx=.true.
2187            WhatsUp=2
2188          elseif (Kwita.eq.-2) then
2189            write (iout,*) &
2190           'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
2191            write (*,*) &
2192           'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
2193            WhatsUp=-2
2194            stopx=.true.
2195          else if (Kwita.eq.-3) then
2196            write (iout,*) &
2197           'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
2198            write (*,*) &
2199           'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
2200            WhatsUp=-1
2201            stopx=.true.
2202          else
2203            stopx=.false.
2204            WhatsUp=0
2205          endif
2206 #endif
2207       else
2208          stopx = .false.
2209          WhatsUp=0
2210       endif
2211 #else
2212       stopx=.false.
2213 !d      write (iout,*) "stopx set at .false."
2214 #endif
2215
2216 #ifdef OSF
2217 ! Check for FOUND_NAN flag
2218       if (FOUND_NAN) then
2219         write(iout,*)"   ***   stopx : Found a NaN"
2220         stopx=.true.
2221       endif
2222 #endif
2223 #else
2224       if (ovrtim()) then
2225 ! Finish if time is up.
2226          stopx = .true.
2227          WhatsUp=1
2228       else if (cutoffviol) then
2229         stopx = .true.
2230         WhatsUp=2
2231       else
2232         stopx=.false.
2233       endif
2234 #endif
2235       return
2236       end function stopx
2237 !-----------------------------------------------------------------------------
2238 #else
2239       logical function stopx(nf)
2240 !
2241 !     ..................................................................
2242 !
2243 !     *****PURPOSE...
2244 !     THIS FUNCTION MAY SERVE AS THE STOPX (ASYNCHRONOUS INTERRUPTION)
2245 !     FUNCTION FOR THE NL2SOL (NONLINEAR LEAST-SQUARES) PACKAGE AT
2246 !     THOSE INSTALLATIONS WHICH DO NOT WISH TO IMPLEMENT A
2247 !     DYNAMIC STOPX.
2248 !
2249 !     *****ALGORITHM NOTES...
2250 !     AT INSTALLATIONS WHERE THE NL2SOL SYSTEM IS USED
2251 !     INTERACTIVELY, THIS DUMMY STOPX SHOULD BE REPLACED BY A
2252 !     FUNCTION THAT RETURNS .TRUE. IF AND ONLY IF THE INTERRUPT
2253 !     (BREAK) KEY HAS BEEN PRESSED SINCE THE LAST CALL ON STOPX.
2254 !
2255 !     $$$ MODIFIED FOR USE AS  THE TIMER ROUTINE.
2256 !     $$$                              WHEN THE TIME LIMIT HAS BEEN
2257 !     $$$ REACHED     STOPX IS SET TO .TRUE  AND INITIATES (IN ITSUM)
2258 !     $$$ AND ORDERLY EXIT OUT OF SUMSL.  IF ARRAYS IV AND V ARE
2259 !     $$$ SAVED, THE SUMSL ROUTINES CAN BE RESTARTED AT THE SAME
2260 !     $$$ POINT AT WHICH THEY WERE INTERRUPTED.
2261 !
2262 !     ..................................................................
2263 !
2264 !      include 'DIMENSIONS'
2265       integer :: nf
2266 !      logical ovrtim
2267 !      include 'COMMON.IOUNITS'
2268 !      include 'COMMON.TIME1'
2269 #ifdef MPL
2270 !     include 'COMMON.INFO'
2271       integer :: Kwita
2272
2273 !d    print *,'Processor',MyID,' NF=',nf
2274 #endif
2275       if (ovrtim()) then
2276 ! Finish if time is up.
2277          stopx = .true.
2278 #ifdef MPL
2279       else if (mod(nf,100).eq.0) then
2280 ! Other processors might have finished. Check this every 100th function
2281 ! evaluation.
2282 !d       print *,'Processor ',MyID,' is checking STOP: nf=',nf
2283          call recv_stop_sig(Kwita)
2284          if (Kwita.eq.-1) then
2285            write (iout,'(a,i4,a,i5)') 'Processor',&
2286            MyID,' has received STOP signal in STOPX; NF=',nf
2287            write (*,'(a,i4,a,i5)') 'Processor',&
2288            MyID,' has received STOP signal in STOPX; NF=',nf
2289            stopx=.true.
2290          else
2291            stopx=.false.
2292          endif
2293 #endif
2294       else
2295          stopx = .false.
2296       endif
2297       return
2298       end function stopx
2299 #endif
2300 !-----------------------------------------------------------------------------
2301       logical function ovrtim()
2302
2303 !      include 'DIMENSIONS'
2304 !      include 'COMMON.IOUNITS'
2305 !      include 'COMMON.TIME1'
2306 !el      real(kind=8) :: tcpu
2307       real(kind=8) :: curtim
2308 #ifdef MPI
2309       include "mpif.h"
2310       curtim = MPI_Wtime()-walltime
2311 #else
2312       curtim= tcpu()
2313 #endif
2314 !  curtim is the current time in seconds.
2315 !      write (iout,*) "curtim",curtim," timlim",timlim," safety",safety
2316 #ifndef WHAM_RUN
2317       if (curtim .ge. timlim - safety) then
2318         write (iout,'(a,f10.2,a,f10.2,a,f10.2,a)') &
2319         "***************** Elapsed time (",curtim,&
2320         " s) is within the safety limit (",safety,&
2321         " s) of the allocated time (",timlim," s). Terminating."
2322         ovrtim=.true.
2323       else
2324         ovrtim=.false.
2325       endif
2326 #else
2327       ovrtim=.false.
2328 #endif
2329 !elwrite (iout,*) "ovrtim",ovrtim
2330       return
2331       end function ovrtim
2332 !-----------------------------------------------------------------------------
2333       real(kind=8) function tcpu()
2334
2335 !      include 'COMMON.TIME1'
2336       real(kind=8) :: seconds
2337 #ifdef ES9000
2338 !***************************
2339 ! Next definition for EAGLE (ibm-es9000)
2340       real(kind=8) :: micseconds
2341       integer :: rcode
2342       tcpu=cputime(micseconds,rcode)
2343       tcpu=(micseconds/1.0E6) - stime
2344 !***************************
2345 #endif
2346 #ifdef SUN
2347 !***************************
2348 ! Next definitions for sun
2349       REAL(kind=8) ::  ECPU,ETIME,ETCPU
2350       real(kind=8),dimension(2) :: tarray
2351       tcpu=etime(tarray)
2352       tcpu=tarray(1)
2353 !***************************
2354 #endif
2355 #ifdef KSR
2356 !***************************
2357 ! Next definitions for ksr
2358 ! this function uses the ksr timer ALL_SECONDS from the PMON library to
2359 ! return the elapsed time in seconds
2360       tcpu= all_seconds() - stime
2361 !***************************
2362 #endif
2363 #ifdef SGI
2364 !***************************
2365 ! Next definitions for sgi
2366       real(kind=4) :: timar(2), etime
2367       seconds = etime(timar)
2368 !d    print *,'seconds=',seconds,' stime=',stime
2369 !      usrsec = timar(1)
2370 !      syssec = timar(2)
2371       tcpu=seconds - stime
2372 !***************************
2373 #endif
2374
2375 #ifdef LINUX
2376 !***************************
2377 ! Next definitions for sgi
2378       real(kind=4) :: timar(2), etime
2379       seconds = etime(timar)
2380 !d    print *,'seconds=',seconds,' stime=',stime
2381 !      usrsec = timar(1)
2382 !      syssec = timar(2)
2383       tcpu=seconds - stime
2384 !***************************
2385 #endif
2386
2387
2388 #ifdef CRAY
2389 !***************************
2390 ! Next definitions for Cray
2391 !     call date(curdat)
2392 !     curdat=curdat(1:9)
2393 !     call clock(curtim)
2394 !     curtim=curtim(1:8)
2395       cpusec = second()
2396       tcpu=cpusec - stime
2397 !***************************
2398 #endif
2399 #ifdef AIX
2400 !***************************
2401 ! Next definitions for RS6000
2402        integer(kind=4) :: i1,mclock
2403        i1 = mclock()
2404        tcpu = (i1+0.0D0)/100.0D0
2405 #endif
2406 #ifdef WINPGI
2407 !***************************
2408 ! next definitions for windows NT Digital fortran
2409        real(kind=4) :: time_real
2410        call cpu_time(time_real)
2411        tcpu = time_real
2412 #endif
2413 #ifdef WINIFL
2414 !***************************
2415 ! next definitions for windows NT Digital fortran
2416        real(kind=4) :: time_real
2417        call cpu_time(time_real)
2418        tcpu = time_real
2419 #endif
2420       tcpu = 0d0 !el
2421       return
2422       end function tcpu
2423 !-----------------------------------------------------------------------------
2424 #ifndef CLUSTER
2425       subroutine dajczas(rntime,hrtime,mintime,sectime)
2426
2427 !      include 'COMMON.IOUNITS'
2428       integer :: ihr,imn,isc
2429       real(kind=8) :: rntime,hrtime,mintime,sectime
2430       hrtime=rntime/3600.0D0
2431       hrtime=aint(hrtime)
2432       mintime=aint((rntime-3600.0D0*hrtime)/60.0D0)
2433       sectime=aint((rntime-3600.0D0*hrtime-60.0D0*mintime)+0.5D0)
2434       if (sectime.eq.60.0D0) then
2435         sectime=0.0D0
2436         mintime=mintime+1.0D0
2437       endif
2438       ihr=hrtime
2439       imn=mintime
2440       isc=sectime
2441       write (iout,328) ihr,imn,isc
2442   328 FORMAT(//'***** Computation time: ',I4  ,' hours ',I2  ,&
2443                ' minutes ', I2  ,' seconds *****')
2444       return
2445       end subroutine dajczas
2446 !-----------------------------------------------------------------------------
2447       subroutine print_detailed_timing
2448
2449 !el      use MPI_data
2450 !      implicit real*8 (a-h,o-z)
2451 !      include 'DIMENSIONS'
2452 #ifdef MPI
2453       include 'mpif.h'
2454 #endif
2455 !      include 'COMMON.IOUNITS'
2456 !      include 'COMMON.TIME1'
2457 !      include 'COMMON.SETUP'
2458       real(kind=8) :: time1,time_barrier
2459       time_barrier = 0.0d0
2460 #ifdef MPI !el
2461       time1=MPI_WTIME()
2462 #endif !el
2463          write (iout,'(80(1h=)/a/(80(1h=)))') &
2464           "Details of FG communication time"
2465          write (*,'(7(a40,1pe15.5/),40(1h-)/a40,1pe15.5/80(1h=))') &
2466           "BROADCAST:",time_bcast,"REDUCE:",time_reduce,&
2467           "GATHER:",time_gather,&
2468           "SCATTER:",time_scatter,"SENDRECV:",time_sendrecv,&
2469           "BARRIER ene",time_barrier_e,&
2470           "BARRIER grad",time_barrier_g,&
2471           "TOTAL:",&
2472           time_bcast+time_reduce+time_gather+time_scatter+time_sendrecv
2473          write (*,*) fg_rank,myrank,&
2474            ': Total wall clock time',time1-walltime,' sec'
2475          write (*,*) "Processor",fg_rank,myrank,&
2476            ": BROADCAST time",time_bcast," REDUCE time",&
2477             time_reduce," GATHER time",time_gather," SCATTER time",&
2478             time_scatter,&
2479            " SCATTER fmatmult",time_scatter_fmatmult,&
2480            " SCATTER ginvmult",time_scatter_ginvmult,&
2481            " SCATTER fmat",time_scatter_fmat,&
2482            " SCATTER ginv",time_scatter_ginv,&
2483             " SENDRECV",time_sendrecv,&
2484             " BARRIER ene",time_barrier_e,&
2485             " BARRIER GRAD",time_barrier_g,&
2486             " BCAST7",time_bcast7," BCASTC",time_bcastc,&
2487             " BCASTW",time_bcastw," ALLREDUCE",time_allreduce,&
2488             " TOTAL",&
2489             time_bcast+time_reduce+time_gather+time_scatter+ &
2490             time_sendrecv+time_barrier+time_bcastc
2491 !el#endif
2492          write (*,*) "Processor",fg_rank,myrank," enecalc",time_enecalc
2493          write (*,*) "Processor",fg_rank,myrank," sumene",time_sumene
2494          write (*,*) "Processor",fg_rank,myrank," intfromcart",&
2495            time_intfcart
2496          write (*,*) "Processor",fg_rank,myrank," vecandderiv",&
2497            time_vec
2498          write (*,*) "Processor",fg_rank,myrank," setmatrices",&
2499            time_mat
2500          write (*,*) "Processor",fg_rank,myrank," ginvmult",&
2501            time_ginvmult
2502          write (*,*) "Processor",fg_rank,myrank," fricmatmult",&
2503            time_fricmatmult
2504          write (*,*) "Processor",fg_rank,myrank," inttocart",&
2505            time_inttocart
2506          write (*,*) "Processor",fg_rank,myrank," sumgradient",&
2507            time_sumgradient
2508          write (*,*) "Processor",fg_rank,myrank," intcartderiv",&
2509            time_intcartderiv
2510          if (fg_rank.eq.0) then
2511            write (*,*) "Processor",fg_rank,myrank," lagrangian",&
2512              time_lagrangian
2513            write (*,*) "Processor",fg_rank,myrank," cartgrad",&
2514              time_cartgrad
2515          endif
2516       return
2517       end subroutine print_detailed_timing
2518 #endif
2519 !-----------------------------------------------------------------------------
2520       subroutine homology_partition
2521       implicit none
2522 !      include 'DIMENSIONS'
2523 !#ifdef MPI
2524 !      include 'mpif.h'
2525 !#endif
2526 !      include 'COMMON.SBRIDGE'
2527 !      include 'COMMON.IOUNITS'
2528 !      include 'COMMON.SETUP'
2529 !      include 'COMMON.CONTROL'
2530 !      include 'COMMON.INTERACT'
2531 !      include 'COMMON.HOMOLOGY'
2532 !d      write(iout,*)"homology_partition: lim_odl=",lim_odl,
2533 !d     &   " lim_dih",lim_dih
2534 #ifdef MPI
2535       if (me.eq.king .or. .not. out1file) write (iout,*) "MPI"
2536       call int_bounds(lim_odl,link_start_homo,link_end_homo)
2537       call int_bounds(lim_dih,idihconstr_start_homo, &
2538        idihconstr_end_homo)
2539       idihconstr_start_homo=idihconstr_start_homo+nnt-1+3
2540       idihconstr_end_homo=idihconstr_end_homo+nnt-1+3
2541       if (me.eq.king .or. .not. out1file)&
2542        write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
2543        ' absolute rank',MyRank,&
2544        ' lim_odl',lim_odl,' link_start=',link_start_homo,&
2545        ' link_end',link_end_homo,' lim_dih',lim_dih,&
2546        ' idihconstr_start_homo',idihconstr_start_homo,&
2547        ' idihconstr_end_homo',idihconstr_end_homo
2548 #else
2549       write (iout,*) "Not MPI"
2550       link_start_homo=1
2551       link_end_homo=lim_odl
2552       idihconstr_start_homo=nnt+3
2553       idihconstr_end_homo=lim_dih+nnt-1+3
2554       write (iout,*) &
2555        ' lim_odl',lim_odl,' link_start=',link_start_homo, &
2556        ' link_end',link_end_homo,' lim_dih',lim_dih,&
2557        ' idihconstr_start_homo',idihconstr_start_homo,&
2558        ' idihconstr_end_homo',idihconstr_end_homo
2559 #endif
2560       return
2561       end subroutine homology_partition
2562
2563 !-----------------------------------------------------------------------------
2564       end module control