source/unres/MREMD.F90

   1       module MREMDyn
   2 !-----------------------------------------------------------------------------
   3       use io_units
   4       use names
   5       use MPI_data
   6       use md_data
   7       use remd_data
   8       use geometry_data
   9       use energy_data
  10 !      use control_data, only:maxprocs
  11       use MDyn
  12
  13       implicit none
  14 !-----------------------------------------------------------------------------
  15 ! commom.remd
  16 !      common /remdrestart/
  17       integer(kind=2),dimension(:),allocatable :: i2set !(0:maxprocs)
  18       integer(kind=2),dimension(:),allocatable :: ifirst !(maxprocs)
  19       integer(kind=2),dimension(:,:),allocatable :: nupa,&
  20        ndowna !(0:maxprocs/4,0:maxprocs)
  21       real(kind=4),dimension(:,:),allocatable :: t_restart1 !(5,maxprocs)
  22       integer,dimension(:),allocatable :: iset_restart1 !(maxprocs)
  23 !      common /traj1cache/
  24       real(kind=4),dimension(:),allocatable :: totT_cache,EK_cache,&
  25        potE_cache,t_bath_cache,Uconst_cache !(max_cache_traj)
  26       real(kind=4),dimension(:,:),allocatable :: qfrag_cache !(50,max_cache_traj)
  27       real(kind=4),dimension(:,:),allocatable :: qpair_cache !(100,max_cache_traj)
  28       real(kind=4),dimension(:,:),allocatable :: ugamma_cache,&
  29        utheta_cache,uscdiff_cache !(maxfrag_back,max_cache_traj)
  30       real(kind=4),dimension(:,:,:),allocatable :: c_cache !(3,maxres2+2,max_cache_traj)
  31       integer :: ntwx_cache,ii_write    !,max_cache_traj_use
  32       integer,dimension(:),allocatable :: iset_cache !(max_cache_traj)
  33 !-----------------------------------------------------------------------------
  34 !       common /przechowalnia/
  35       real(kind=4),dimension(:,:),allocatable :: d_restart1 !(3,2*nres*maxprocs)
  36       real(kind=4),dimension(:,:),allocatable :: d_restart2 !(3,2*nres*maxprocs)
  37       real(kind=4),dimension(:,:),allocatable :: p_c !(3,(nres2+2)*maxprocs)
  38 !-----------------------------------------------------------------------------
  39 !
  40 !
  41 !-----------------------------------------------------------------------------
  42       contains
  43 !-----------------------------------------------------------------------------
  44 !
  45 !-----------------------------------------------------------------------------
  46 ! MREMD.F
  47 !-----------------------------------------------------------------------------
  48
  49       subroutine MREMD
  50
  51       use comm_gucio
  52       use control, only:tcpu,ovrtim
  53       use io_base, only:ilen
  54       use control_data
  55       use geometry_data
  56       use random, only: iran_num,ran_number
  57       use compare, only:hairpin,secondary2
  58       use io, only:cartout,statout
  59 !      implicit real*8 (a-h,o-z)
  60 !      include 'DIMENSIONS'
  61       include 'mpif.h'
  62 !      include 'COMMON.CONTROL'
  63 !      include 'COMMON.VAR'
  64 !      include 'COMMON.MD'
  65 !#ifndef LANG0
  66 !      include 'COMMON.LANGEVIN'
  67 !#else
  68 !      include 'COMMON.LANGEVIN.lang0'
  69 !#endif
  70 !      include 'COMMON.CHAIN'
  71 !      include 'COMMON.DERIV'
  72 !      include 'COMMON.GEO'
  73 !      include 'COMMON.LOCAL'
  74 !      include 'COMMON.INTERACT'
  75 !      include 'COMMON.IOUNITS'
  76 !      include 'COMMON.NAMES'
  77 !      include 'COMMON.TIME1'
  78 !      include 'COMMON.REMD'
  79 !      include 'COMMON.SETUP'
  80 !      include 'COMMON.MUCA'
  81 !      include 'COMMON.HAIRPIN'
  82       integer :: ERRCODE
  83       real(kind=8),dimension(3) :: L,vcm
  84       real(kind=8) :: energia(0:n_ene)
  85
  86       real(kind=8) :: remd_t_bath(Nprocs) !(maxprocs)
  87       integer :: iremd_iset(Nprocs) !(maxprocs)
  88       integer(kind=2) :: i_index(Nprocs,Nprocs,Nprocs,Nprocs)
  89 ! (maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200)
  90       real(kind=8) :: remd_ene(0:n_ene+4,Nprocs) !(0:n_ene+4,maxprocs)
  91       integer :: iremd_acc(Nprocs),iremd_tot(Nprocs) !(maxprocs)
  92       integer :: iremd_acc_usa(Nprocs),iremd_tot_usa(Nprocs) !(maxprocs)
  93       integer :: rstcount       !el ilen,
  94 !el      external ilen
  95       character(len=50) :: tytul
  96 !el      common /gucio/ cm
  97       integer :: itime
  98 !old      integer nup(0:maxprocs),ndown(0:maxprocs)
  99       integer :: rep2i(0:Nprocs),ireqi(Nprocs) !(maxprocs)
 100       integer :: icache_all(Nprocs) !(maxprocs)
 101       integer :: status(MPI_STATUS_SIZE),statusi(MPI_STATUS_SIZE,Nprocs)! (MPI_STATUS_SIZE,maxprocs)
 102       logical :: synflag, end_of_run, file_exist = .false.!, ovrtim
 103
 104       real(kind=8) :: delta,time00,time01,time001,time02,time03,time04,&
 105                  time05,time06,time07,time08,tt0,scalfac,ene_iex_iex,&
 106                  ene_i_i,ene_iex_i,ene_i_iex,xxx,tmp,econstr_temp_i,&
 107                  econstr_temp_iex
 108       integer :: k,il,il1,i,j,nharp,ii,ierr,itime_master,irr,iex,&
 109             i_set_temp,itmp,i_temp,i_mult,i_iset,i_mset,i_dir,i_temp1,&
 110             i_mult1,i_iset1,i_mset1,ierror
 111       integer,dimension(4,nres/3) :: iharp      !(4,nres/3)(4,maxres/3)
 112 !deb      imin_itime_old=0
 113       integer :: nres2  !el
 114       WRITE(iout,*) "JUST AFTER CALL"
 115 !      if (.not.allocated(remd_ene)) allocate(remd_ene(0:n_ene+4,Nprocs))
 116       nres2=2*nres
 117       time001=0.0d0
 118
 119       ntwx_cache=0
 120       time00=MPI_WTIME()
 121       time01=time00
 122       if(me.eq.king.or..not.out1file) then
 123        write  (iout,*) 'MREMD',nodes,'time before',time00-walltime
 124        write (iout,*) "NREP=",nrep
 125       endif
 126
 127       synflag=.false.
 128       if (ilen(tmpdir).gt.0 .and. (me.eq.king)) then
 129         call copy_to_tmp(pref_orig(:ilen(pref_orig))//"_mremd.rst")
 130       endif
 131       mremd_rst_name=prefix(:ilen(prefix))//"_mremd.rst"
 132
 133       print *,'MREMD',nodes
 134       print *,'mmm',me,remd_mlist,(remd_m(i),i=1,nrep)
 135       write (iout,*) "Start MREMD: me",me," t_bath",t_bath
 136       print *,"NSET=",nset, "MSET=", mset
 137       k=0
 138       rep2i(k)=-1
 139       do il=1,max0(nset,1)
 140        do il1=1,max0(mset(il),1)
 141         do i=1,nrep
 142          iremd_acc(i)=0
 143          iremd_acc_usa(i)=0
 144          iremd_tot(i)=0
 145          do j=1,remd_m(i)
 146           i2rep(k)=i
 147           i2set(k)=il
 148           rep2i(i)=k
 149           k=k+1
 150           i_index(i,j,il,il1)=k
 151          enddo
 152         enddo
 153        enddo
 154       enddo
 155
 156       if(me.eq.king.or..not.out1file) then
 157        write(iout,*) (i2rep(i),i=0,nodes-1)
 158        write(iout,*) (i2set(i),i=0,nodes-1)
 159        do il=1,nset
 160         do il1=1,mset(il)
 161          do i=1,nrep
 162           do j=1,remd_m(i)
 163            write(iout,*) i,j,il,il1,i_index(i,j,il,il1)
 164           enddo
 165          enddo
 166         enddo
 167        enddo
 168       endif
 169
 170 !      print *,'i2rep',me,i2rep(me)
 171 !      print *,'rep2i',(rep2i(i),i=0,nrep)
 172
 173 !old       if (i2rep(me).eq.nrep) then
 174 !old        nup(0)=0
 175 !old       else
 176 !old        nup(0)=remd_m(i2rep(me)+1)
 177 !old        k=rep2i(int(i2rep(me)))+1
 178 !old        do i=1,nup(0)
 179 !old         nup(i)=k
 180 !old         k=k+1
 181 !old        enddo
 182 !old       endif
 183
 184 !d       print '(i4,a4,100i4)',me,' nup',(nup(i),i=0,nup(0))
 185
 186 !old       if (i2rep(me).eq.1) then
 187 !old        ndown(0)=0
 188 !old       else
 189 !old        ndown(0)=remd_m(i2rep(me)-1)
 190 !old        k=rep2i(i2rep(me)-2)+1
 191 !old        do i=1,ndown(0)
 192 !old         ndown(i)=k
 193 !old         k=k+1
 194 !old        enddo
 195 !old       endif
 196
 197 !d       print '(i4,a6,100i4)',me,' ndown',(ndown(i),i=0,ndown(0))
 198
 199 !el  common /przechowalnia/
 200        if(.not.allocated(d_restart1)) allocate(d_restart1(3,0:(nres2+1)*nodes))
 201        if(.not.allocated(d_restart2)) allocate(d_restart2(3,0:(nres2+1)*nodes))
 202        if(.not.allocated(p_c)) allocate(p_c(3,(nres2+2)*nodes))
 203 !el-------------
 204
 205        write (*,*) "Processor",me," rest",rest,&
 206          "restart1fie",restart1file
 207        if(rest.and.restart1file) then
 208            if (me.eq.king) &
 209            inquire(file=mremd_rst_name,exist=file_exist)
 210 !d           write (*,*) me," Before broadcast: file_exist",file_exist
 211            call MPI_Bcast(file_exist,1,MPI_LOGICAL,king,CG_COMM,&
 212                 IERR)
 213 !d           write (*,*) me," After broadcast: file_exist",file_exist
 214            if(file_exist) then
 215              if(me.eq.king.or..not.out1file) &
 216                   write  (iout,*) 'Master is reading restart1file'
 217              call read1restart(i_index)
 218            else
 219              if(me.eq.king.or..not.out1file) &
 220                   write  (iout,*) 'WARNING : no restart1file'
 221            endif
 222
 223            if(me.eq.king.or..not.out1file) then
 224               write(iout,*) "i2set",(i2set(i),i=0,nodes-1)
 225               write(iout,*) "i_index"
 226               do il=1,nset
 227                do il1=1,mset(il)
 228                 do i=1,nrep
 229                  do j=1,remd_m(i)
 230                   write(iout,*) i,j,il,il1,i_index(i,j,il,il1)
 231                  enddo
 232                 enddo
 233                enddo
 234               enddo
 235            endif
 236        endif
 237
 238        if(me.eq.king) then
 239         if (rest.and..not.restart1file) &
 240                 inquire(file=mremd_rst_name,exist=file_exist)
 241         if(.not.file_exist.and.rest.and..not.restart1file) &
 242              write(iout,*) 'WARNING : no restart file',mremd_rst_name
 243         IF (rest.and.file_exist.and..not.restart1file) THEN
 244              write  (iout,*) 'Master is reading restart file',&
 245                               mremd_rst_name
 246              open(irest2,file=mremd_rst_name,status='unknown')
 247              read (irest2,*)
 248              read (irest2,*) (i2rep(i),i=0,nodes-1)
 249              read (irest2,*)
 250              read (irest2,*) (ifirst(i),i=1,remd_m(1))
 251              do il=1,nodes
 252               read (irest2,*)
 253               read (irest2,*) nupa(0,il),(nupa(i,il),i=1,nupa(0,il))
 254               read (irest2,*)
 255               read (irest2,*) ndowna(0,il),&
 256                           (ndowna(i,il),i=1,ndowna(0,il))
 257              enddo
 258              if(usampl) then
 259               read (irest2,*)
 260               read (irest2,*) nset
 261               read (irest2,*)
 262               read (irest2,*) (mset(i),i=1,nset)
 263               read (irest2,*)
 264               read (irest2,*) (i2set(i),i=0,nodes-1)
 265               read (irest2,*)
 266               do il=1,nset
 267                do il1=1,mset(il)
 268                 do i=1,nrep
 269                   read(irest2,*) (i_index(i,j,il,il1),j=1,remd_m(i))
 270                 enddo
 271                enddo
 272               enddo
 273
 274               write(iout,*) "i2set",(i2set(i),i=0,nodes-1)
 275               write(iout,*) "i_index"
 276               do il=1,nset
 277                do il1=1,mset(il)
 278                 do i=1,nrep
 279                  do j=1,remd_m(i)
 280                   write(iout,*) i,j,il,il1,i_index(i,j,il,il1)
 281                  enddo
 282                 enddo
 283                enddo
 284               enddo
 285              endif
 286
 287              close(irest2)
 288
 289              write (iout,'(a6,1000i5)') "i2rep",(i2rep(i),i=0,nodes-1)
 290              write (iout,'(a6,1000i5)') "ifirst",&
 291                           (ifirst(i),i=1,remd_m(1))
 292              do il=1,nodes
 293               write (iout,'(a6,i4,a1,100i4)') "nupa",il,":",&
 294                           (nupa(i,il),i=1,nupa(0,il))
 295               write (iout,'(a6,i4,a1,100i4)') "ndowna",il,":",&
 296                           (ndowna(i,il),i=1,ndowna(0,il))
 297              enddo
 298         ELSE IF (.not.(rest.and.file_exist)) THEN
 299          do il=1,remd_m(1)
 300           ifirst(il)=il
 301          enddo
 302
 303          do il=1,nodes
 304           if (i2rep(il-1).eq.nrep) then
 305            nupa(0,il)=0
 306           else
 307            nupa(0,il)=remd_m(i2rep(il-1)+1)
 308            k=rep2i(int(i2rep(il-1)))+1
 309            do i=1,nupa(0,il)
 310             nupa(i,il)=k+1
 311             k=k+1
 312            enddo
 313           endif
 314           if (i2rep(il-1).eq.1) then
 315            ndowna(0,il)=0
 316           else
 317            ndowna(0,il)=remd_m(i2rep(il-1)-1)
 318            k=rep2i(i2rep(il-1)-2)+1
 319            do i=1,ndowna(0,il)
 320             ndowna(i,il)=k+1
 321             k=k+1
 322            enddo
 323           endif
 324          enddo
 325
 326         write (iout,'(a6,100i4)') "ifirst",&
 327                           (ifirst(i),i=1,remd_m(1))
 328         do il=1,nodes
 329          write (iout,'(a6,i4,a1,100i4)') "nupa",il,":",&
 330                           (nupa(i,il),i=1,nupa(0,il))
 331          write (iout,'(a6,i4,a1,100i4)') "ndowna",il,":",&
 332                           (ndowna(i,il),i=1,ndowna(0,il))
 333         enddo
 334
 335         ENDIF
 336        endif
 337 !
 338 !      t_bath=retmin+(retmax-retmin)*me/(nodes-1)
 339        if(.not.(rest.and.file_exist.and.restart1file)) then
 340          if (me .eq. king) then
 341             t_bath=retmin
 342          else
 343             t_bath=retmin+(retmax-retmin)*exp(float(i2rep(me)-nrep))
 344          endif
 345 !d       print *,'ttt',me,remd_tlist,(remd_t(i),i=1,nrep)
 346          if (remd_tlist) t_bath=remd_t(int(i2rep(me)))
 347
 348        endif
 349        if(usampl) then
 350           iset=i2set(me)
 351           if(me.eq.king.or..not.out1file) &
 352            write(iout,*) me,"iset=",iset,"t_bath=",t_bath
 353        endif
 354 !
 355        do i=1,5
 356        stdfp(i)=dsqrt(2*Rb*t_bath/d_time)
 357        enddo
 358        do j=1,5
 359        do i=1,ntyp
 360           stdfsc(i,j)=dsqrt(2*Rb*t_bath/d_time)
 361        enddo
 362        enddo
 363
 364 !      print *,'irep',me,t_bath
 365        if (.not.rest) then
 366         if (me.eq.king .or. .not. out1file) &
 367          write (iout,'(a60,f10.5)') "REMD Temperature:",t_bath
 368         call rescale_weights(t_bath)
 369        endif
 370
 371
 372 !------copy MD--------------
 373 !  The driver for molecular dynamics subroutines
 374 !------------------------------------------------
 375       t_MDsetup=0.0d0
 376       t_langsetup=0.0d0
 377       t_MD=0.0d0
 378       t_enegrad=0.0d0
 379       t_sdsetup=0.0d0
 380       if(me.eq.king.or..not.out1file) &
 381        write (iout,'(20(1h=),a20,20(1h=))') "MD calculation started"
 382 #ifdef MPI
 383       tt0 = MPI_Wtime()
 384 #else
 385       tt0 = tcpu()
 386 #endif
 387 ! Determine the inverse of the inertia matrix.
 388       call setup_MD_matrices
 389 ! Initialize MD
 390       call init_MD
 391       if (rest) then
 392        if (me.eq.king .or. .not. out1file) &
 393         write (iout,'(a60,f10.5)') "REMD restart Temperature:",t_bath
 394        do j=1,5
 395        stdfp(j)=dsqrt(2*Rb*t_bath/d_time)
 396        do i=1,ntyp
 397           stdfsc(i,j)=dsqrt(2*Rb*t_bath/d_time)
 398        enddo
 399        enddo
 400        call rescale_weights(t_bath)
 401       endif
 402
 403 #ifdef MPI
 404       t_MDsetup = MPI_Wtime()-tt0
 405 #else
 406       t_MDsetup = tcpu()-tt0
 407 #endif
 408       rstcount=0
 409 !   Entering the MD loop
 410 #ifdef MPI
 411       tt0 = MPI_Wtime()
 412 #else
 413       tt0 = tcpu()
 414 #endif
 415       if (lang.eq.2 .or. lang.eq.3) then
 416 #ifndef   LANG0
 417         call setup_fricmat
 418         if (lang.eq.2) then
 419           call sd_verlet_p_setup
 420         else
 421           call sd_verlet_ciccotti_setup
 422         endif
 423         do i=1,dimen
 424           do j=1,dimen
 425             pfric0_mat(i,j,0)=pfric_mat(i,j)
 426             afric0_mat(i,j,0)=afric_mat(i,j)
 427             vfric0_mat(i,j,0)=vfric_mat(i,j)
 428             prand0_mat(i,j,0)=prand_mat(i,j)
 429             vrand0_mat1(i,j,0)=vrand_mat1(i,j)
 430             vrand0_mat2(i,j,0)=vrand_mat2(i,j)
 431           enddo
 432         enddo
 433         flag_stoch(0)=.true.
 434         do i=1,maxflag_stoch
 435           flag_stoch(i)=.false.
 436         enddo
 437 #else
 438         write (iout,*) &
 439          "LANG=2 or 3 NOT SUPPORTED. Recompile without -DLANG0"
 440 #ifdef MPI
 441         call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE)
 442 #endif
 443         stop
 444 #endif
 445       else if (lang.eq.1 .or. lang.eq.4) then
 446         call setup_fricmat
 447       endif
 448       time00=MPI_WTIME()
 449       if (me.eq.king .or. .not. out1file) &
 450        write(iout,*) 'Setup time',time00-walltime
 451       call flush(iout)
 452 #ifdef MPI
 453       t_langsetup=MPI_Wtime()-tt0
 454       tt0=MPI_Wtime()
 455 #else
 456       t_langsetup=tcpu()-tt0
 457       tt0=tcpu()
 458 #endif
 459       itime=0
 460       end_of_run=.false.
 461
 462       do while(.not.end_of_run)
 463         itime=itime+1
 464         if(itime.eq.n_timestep.and.me.eq.king) end_of_run=.true.
 465         if(mremdsync.and.itime.eq.n_timestep) end_of_run=.true.
 466         rstcount=rstcount+1
 467         if (lang.gt.0 .and. surfarea .and. &
 468             mod(itime,reset_fricmat).eq.0) then
 469           if (lang.eq.2 .or. lang.eq.3) then
 470 #ifndef   LANG0
 471             call setup_fricmat
 472             if (lang.eq.2) then
 473               call sd_verlet_p_setup
 474             else
 475               call sd_verlet_ciccotti_setup
 476             endif
 477             do i=1,dimen
 478               do j=1,dimen
 479                 pfric0_mat(i,j,0)=pfric_mat(i,j)
 480                 afric0_mat(i,j,0)=afric_mat(i,j)
 481                 vfric0_mat(i,j,0)=vfric_mat(i,j)
 482                 prand0_mat(i,j,0)=prand_mat(i,j)
 483                 vrand0_mat1(i,j,0)=vrand_mat1(i,j)
 484                 vrand0_mat2(i,j,0)=vrand_mat2(i,j)
 485               enddo
 486             enddo
 487             flag_stoch(0)=.true.
 488             do i=1,maxflag_stoch
 489               flag_stoch(i)=.false.
 490             enddo
 491 #endif
 492           else if (lang.eq.1 .or. lang.eq.4) then
 493             call setup_fricmat
 494           endif
 495           write (iout,'(a,i10)') &
 496             "Friction matrix reset based on surface area, itime",itime
 497         endif
 498         if (reset_vel .and. tbf .and. lang.eq.0 &
 499             .and. mod(itime,count_reset_vel).eq.0) then
 500           call random_vel
 501           if (me.eq.king .or. .not. out1file) &
 502            write(iout,'(a,f20.2)') &
 503            "Velocities reset to random values, time",totT
 504           do i=0,2*nres
 505             do j=1,3
 506               d_t_old(j,i)=d_t(j,i)
 507             enddo
 508           enddo
 509         endif
 510         if (reset_moment .and. mod(itime,count_reset_moment).eq.0) then
 511           call inertia_tensor
 512           call vcm_vel(vcm)
 513           do j=1,3
 514              d_t(j,0)=d_t(j,0)-vcm(j)
 515           enddo
 516           call kinetic(EK)
 517           kinetic_T=2.0d0/(dimen3*Rb)*EK
 518           scalfac=dsqrt(T_bath/kinetic_T)
 519 !d          write(iout,'(a,f20.2)') "Momenta zeroed out, time",totT
 520           do i=0,2*nres
 521             do j=1,3
 522               d_t_old(j,i)=scalfac*d_t(j,i)
 523             enddo
 524           enddo
 525         endif
 526         if (lang.ne.4) then
 527           if (RESPA) then
 528 ! Time-reversible RESPA algorithm
 529 ! (Tuckerman et al., J. Chem. Phys., 97, 1990, 1992)
 530             call RESPA_step(itime)
 531           else
 532 ! Variable time step algorithm.
 533             call velverlet_step(itime)
 534           endif
 535         else
 536 #ifdef BROWN
 537           call brown_step(itime)
 538 #else
 539           print *,"Brown dynamics not here!"
 540 #ifdef MPI
 541           call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE)
 542 #endif
 543           stop
 544 #endif
 545         endif
 546         if(ntwe.ne.0) then
 547           if (mod(itime,ntwe).eq.0) then
 548               call statout(itime)
 549               call enerprint(potEcomp)
 550           endif
 551         endif
 552         if (mod(itime,ntwx).eq.0.and..not.traj1file) then
 553           write (tytul,'("time",f8.2," temp",f8.1)') totT,t_bath
 554           if(mdpdb) then
 555              call hairpin(.true.,nharp,iharp)
 556              call secondary2(.true.)
 557              call pdbout(potE,tytul,ipdb)
 558           else
 559              call cartout(totT)
 560           endif
 561         endif
 562         if (mod(itime,ntwx).eq.0.and.traj1file) then
 563           if(ntwx_cache.lt.max_cache_traj_use) then
 564             ntwx_cache=ntwx_cache+1
 565           else
 566            if (max_cache_traj_use.ne.1) &
 567             print *,itime,"processor ",me," over cache ",ntwx_cache
 568            do i=1,ntwx_cache-1
 569             call returnbox
 570             totT_cache(i)=totT_cache(i+1)
 571             EK_cache(i)=EK_cache(i+1)
 572             potE_cache(i)=potE_cache(i+1)
 573             t_bath_cache(i)=t_bath_cache(i+1)
 574             Uconst_cache(i)=Uconst_cache(i+1)
 575             iset_cache(i)=iset_cache(i+1)
 576
 577             do ii=1,nfrag
 578              qfrag_cache(ii,i)=qfrag_cache(ii,i+1)
 579             enddo
 580             do ii=1,npair
 581              qpair_cache(ii,i)=qpair_cache(ii,i+1)
 582             enddo
 583             do ii=1,nfrag_back
 584               utheta_cache(ii,i)=utheta_cache(ii,i+1)
 585               ugamma_cache(ii,i)=ugamma_cache(ii,i+1)
 586               uscdiff_cache(ii,i)=uscdiff_cache(ii,i+1)
 587             enddo
 588
 589
 590             do ii=1,nres*2
 591              do j=1,3
 592               c_cache(j,ii,i)=c_cache(j,ii,i+1)
 593              enddo
 594             enddo
 595            enddo
 596           endif
 597
 598             totT_cache(ntwx_cache)=totT
 599             EK_cache(ntwx_cache)=EK
 600             potE_cache(ntwx_cache)=potE
 601             t_bath_cache(ntwx_cache)=t_bath
 602             Uconst_cache(ntwx_cache)=Uconst
 603             iset_cache(ntwx_cache)=iset
 604
 605             do i=1,nfrag
 606              qfrag_cache(i,ntwx_cache)=qfrag(i)
 607             enddo
 608             do i=1,npair
 609              qpair_cache(i,ntwx_cache)=qpair(i)
 610             enddo
 611             do i=1,nfrag_back
 612               utheta_cache(i,ntwx_cache)=utheta(i)
 613               ugamma_cache(i,ntwx_cache)=ugamma(i)
 614               uscdiff_cache(i,ntwx_cache)=uscdiff(i)
 615             enddo
 616 !            call returnbox
 617             do i=1,nres*2
 618              do j=1,3
 619               c_cache(j,i,ntwx_cache)=c(j,i)
 620              enddo
 621             enddo
 622
 623         endif
 624         if ((rstcount.eq.1000.or.itime.eq.n_timestep) &
 625                                .and..not.restart1file) then
 626
 627            if(me.eq.king) then
 628              open(irest1,file=mremd_rst_name,status='unknown')
 629              write (irest1,*) "i2rep"
 630              write (irest1,*) (i2rep(i),i=0,nodes-1)
 631              write (irest1,*) "ifirst"
 632              write (irest1,*) (ifirst(i),i=1,remd_m(1))
 633              do il=1,nodes
 634               write (irest1,*) "nupa",il
 635               write (irest1,*) nupa(0,il),(nupa(i,il),i=1,nupa(0,il))
 636               write (irest1,*) "ndowna",il
 637               write (irest1,*) ndowna(0,il),&
 638                          (ndowna(i,il),i=1,ndowna(0,il))
 639              enddo
 640              if(usampl) then
 641               write (irest1,*) "nset"
 642               write (irest1,*) nset
 643               write (irest1,*) "mset"
 644               write (irest1,*) (mset(i),i=1,nset)
 645               write (irest1,*) "i2set"
 646               write (irest1,*) (i2set(i),i=0,nodes-1)
 647               write (irest1,*) "i_index"
 648               do il=1,nset
 649                do il1=1,mset(il)
 650                 do i=1,nrep
 651                   write(irest1,*) (i_index(i,j,il,il1),j=1,remd_m(i))
 652                 enddo
 653                enddo
 654               enddo
 655
 656              endif
 657              close(irest1)
 658            endif
 659            open(irest2,file=rest2name,status='unknown')
 660            write(irest2,*) totT,EK,potE,totE,t_bath
 661            do i=1,2*nres
 662             write (irest2,'(3e15.5)') (d_t(j,i),j=1,3)
 663            enddo
 664            do i=1,2*nres
 665             write (irest2,'(3e15.5)') (dc(j,i),j=1,3)
 666            enddo
 667            if(usampl) then
 668              write (irest2,*) iset
 669            endif
 670           close(irest2)
 671           rstcount=0
 672         endif
 673
 674 ! REMD - exchange
 675 ! forced synchronization
 676         if (mod(itime,i_sync_step).eq.0 .and. me.ne.king &
 677                                       .and. .not. mremdsync) then
 678             synflag=.false.
 679             call mpi_iprobe(0,101,CG_COMM,synflag,status,ierr)
 680             if (synflag) then
 681                call mpi_recv(itime_master, 1, MPI_INTEGER,&
 682                                    0,101,CG_COMM, status, ierr)
 683                call mpi_barrier(CG_COMM, ierr)
 684 !deb               if (out1file.or.traj1file) then
 685 !deb                call mpi_gather(itime,1,mpi_integer,
 686 !deb     &             icache_all,1,mpi_integer,king,
 687 !deb     &             CG_COMM,ierr)
 688                if(traj1file) &
 689                 call mpi_gather(ntwx_cache,1,mpi_integer,&
 690                    icache_all,1,mpi_integer,king,&
 691                    CG_COMM,ierr)
 692                if (.not.out1file) &
 693                      write(iout,*) 'REMD synchro at3',itime_master,itime
 694                if (itime_master.ge.n_timestep .or. ovrtim()) &
 695                   end_of_run=.true.
 696 !time               call flush(iout)
 697             endif
 698         endif
 699
 700 ! REMD - exchange
 701         if ((mod(itime,nstex).eq.0.and.me.eq.king &
 702                         .or.end_of_run.and.me.eq.king ) &
 703              .and. .not. mremdsync ) then
 704            synflag=.true.
 705            do i=1,nodes-1
 706               call mpi_isend(itime,1,MPI_INTEGER,i,101, &
 707                                       CG_COMM, ireqi(i), ierr)
 708 !d            write(iout,*) 'REMD synchro with',i
 709 !d            call flush(iout)
 710            enddo
 711            call mpi_waitall(nodes-1,ireqi,statusi,ierr)
 712            call mpi_barrier(CG_COMM, ierr)
 713            time01=MPI_WTIME()
 714            write(iout,*) 'REMD synchro at2',itime,'time=',time01-time00
 715            if (out1file.or.traj1file) then
 716 !deb            call mpi_gather(itime,1,mpi_integer,
 717 !deb     &             itime_all,1,mpi_integer,king,
 718 !deb     &             CG_COMM,ierr)
 719 !deb            write(iout,'(a19,8000i8)') ' REMD synchro itime',
 720 !deb     &                    (itime_all(i),i=1,nodes)
 721             if(traj1file) then
 722 !deb             imin_itime=itime_all(1)
 723 !deb             do i=2,nodes
 724 !deb               if(itime_all(i).lt.imin_itime) imin_itime=itime_all(i)
 725 !deb             enddo
 726 !deb             ii_write=(imin_itime-imin_itime_old)/ntwx
 727 !deb             imin_itime_old=int(imin_itime/ntwx)*ntwx
 728 !deb             write(iout,*) imin_itime,imin_itime_old,ii_write
 729              call mpi_gather(ntwx_cache,1,mpi_integer,&
 730                    icache_all,1,mpi_integer,king,&
 731                    CG_COMM,ierr)
 732 !             write(iout,'(a19,8000i8)') '     ntwx_cache',
 733 !     &                    (icache_all(i),i=1,nodes)
 734              ii_write=icache_all(1)
 735              do i=2,nodes
 736                if(icache_all(i).lt.ii_write) ii_write=icache_all(i)
 737              enddo
 738 !             write(iout,*) "MIN ii_write=",ii_write
 739             endif
 740            endif
 741 !time           call flush(iout)
 742         endif
 743         if(mremdsync .and. mod(itime,nstex).eq.0) then
 744            synflag=.true.
 745            if (me.eq.king .or. .not. out1file) &
 746             write(iout,*) 'REMD synchro at1',itime,ntwx_cache,Nprocs,nodes
 747 !!!!!! TRIAL OF MINIM SYNC
 748             if (me.eq.king) then
 749            do i=1,nodes-1
 750               call mpi_isend(itime,1,MPI_INTEGER,i,101, &
 751                                       CG_COMM, ireqi(i), ierr)
 752 !d            write(iout,*) 'REMD synchro with',i
 753 !d            call flush(iout)
 754            enddo
 755            call mpi_waitall(nodes-1,ireqi,statusi,ierr)
 756            call mpi_barrier(CG_COMM, ierr)
 757            time01=MPI_WTIME()
 758             endif
 759 !!!!!!!!!!!!!!!!
 760            if (me.ne.king) then
 761                call mpi_recv(itime_master, 1, MPI_INTEGER,&
 762                                    0,101,CG_COMM, status, ierr)
 763                call mpi_barrier(CG_COMM, ierr)
 764 !deb               if (out1file.or.traj1file) then
 765 !
 766             endif
 767             write(iout,*) icache_all
 768             if(traj1file) then
 769               write(iout,*) "before mpi_gather ntwx_cache"
 770              call mpi_gather(ntwx_cache,1,mpi_integer,&
 771                    icache_all(1),1,mpi_integer,king,&  ! CONSULT WITH ADAM
 772                    CG_COMM,ierr)
 773               write(iout,*) "after mpi_gather ntwx_cache"
 774
 775              if (me.eq.king) then
 776                write(iout,'(a19,8000i8)') '     ntwx_cache',&
 777                           (icache_all(i),i=1,nodes)
 778                ii_write=icache_all(1)
 779                do i=2,nodes
 780                  if(icache_all(i).lt.ii_write) ii_write=icache_all(i)
 781                enddo
 782                write(iout,*) "MIN ii_write=",ii_write
 783              endif
 784             endif
 785            call flush(iout)
 786         endif
 787         if (synflag) then
 788 ! Update the time safety limiy
 789           if (time001-time00.gt.safety) then
 790             safety=time001-time00+600
 791             write (iout,*) "****** SAFETY increased to",safety," s"
 792           endif
 793           if (ovrtim()) end_of_run=.true.
 794         endif
 795         if(synflag.and..not.end_of_run) then
 796            time02=MPI_WTIME()
 797            synflag=.false.
 798
 799            write(iout,*) 'REMD before',me,t_bath
 800
 801 !           call mpi_gather(t_bath,1,mpi_double_precision,
 802 !     &             remd_t_bath,1,mpi_double_precision,king,
 803 !     &             CG_COMM,ierr)
 804            potEcomp(n_ene+1)=t_bath
 805            if (usampl) then
 806              potEcomp(n_ene+2)=iset
 807              if (iset.lt.nset) then
 808                i_set_temp=iset
 809                iset=iset+1
 810                call EconstrQ
 811                potEcomp(n_ene+3)=Uconst
 812                iset=i_set_temp
 813              endif
 814              if (iset.gt.1) then
 815                i_set_temp=iset
 816                iset=iset-1
 817                call EconstrQ
 818                potEcomp(n_ene+4)=Uconst
 819                iset=i_set_temp
 820              endif
 821            endif
 822            call mpi_gather(potEcomp(0),n_ene+5,mpi_double_precision,&
 823                    remd_ene(0,1),n_ene+5,mpi_double_precision,king,&
 824                    CG_COMM,ierr)
 825            if(lmuca) then
 826             call mpi_gather(elow,1,mpi_double_precision,&
 827                    elowi,1,mpi_double_precision,king,&
 828                    CG_COMM,ierr)
 829             call mpi_gather(ehigh,1,mpi_double_precision,&
 830                    ehighi,1,mpi_double_precision,king,&
 831                    CG_COMM,ierr)
 832            endif
 833
 834           time03=MPI_WTIME()
 835           if (me.eq.king .or. .not. out1file) then
 836             write(iout,*) 'REMD gather times=',time03-time01 &
 837                                               ,time03-time02
 838           endif
 839
 840           if (restart1file) call write1rst(i_index)
 841
 842           time04=MPI_WTIME()
 843           if (me.eq.king .or. .not. out1file) then
 844             write(iout,*) 'REMD writing rst time=',time04-time03
 845           endif
 846
 847           if (traj1file) call write1traj
 848 !d debugging
 849 !deb            call mpi_gather(ntwx_cache,1,mpi_integer,
 850 !deb     &             icache_all,1,mpi_integer,king,
 851 !deb     &             CG_COMM,ierr)
 852 !deb            write(iout,'(a19,8000i8)') '  ntwx_cache after traj1file',
 853 !deb     &                    (icache_all(i),i=1,nodes)
 854 !d end
 855
 856
 857           time05=MPI_WTIME()
 858           if (me.eq.king .or. .not. out1file) then
 859             write(iout,*) 'REMD writing traj time=',time05-time04
 860             call flush(iout)
 861           endif
 862
 863
 864           if (me.eq.king) then
 865             do i=1,nodes
 866                remd_t_bath(i)=remd_ene(n_ene+1,i)
 867                iremd_iset(i)=remd_ene(n_ene+2,i)
 868             enddo
 869 #ifdef DEBUG
 870             if(lmuca) then
 871 !o             write(iout,*) 'REMD exchange temp,ene,elow,ehigh'
 872              do i=1,nodes
 873                write(iout,'(i4,4f12.5)') i,remd_t_bath(i),remd_ene(0,i),&
 874                   elowi(i),ehighi(i)
 875              enddo
 876             else
 877               write(iout,*) 'REMD exchange temp,ene'
 878               do i=1,nodes
 879                 write(iout,'(i4,2f12.5)') i,remd_t_bath(i),remd_ene(0,i)
 880                 write(iout,'(6f12.5)') (remd_ene(j,i),j=1,n_ene)
 881               enddo
 882             endif
 883 #endif
 884 !-------------------------------------
 885            IF(.not.usampl) THEN
 886             write (iout,*) "Enter exchnge, remd_m",remd_m(1),&
 887               " nodes",nodes
 888             call flush(iout)
 889             write (iout,*) "remd_m(1)",remd_m(1)
 890             do irr=1,remd_m(1)
 891                i=ifirst(iran_num(1,remd_m(1)))
 892              write (iout,*) "i",i
 893              call flush(iout)
 894
 895              do ii=1,nodes-1
 896
 897 #ifdef DEBUG
 898               write (iout,*) "i",i," nupa(0,i)",int(nupa(0,i))
 899 #endif
 900              if(i.gt.0.and.nupa(0,i).gt.0) then
 901               iex=i
 902 !              if (i.eq.1 .and. int(nupa(0,i)).eq.1) then
 903 !                write (iout,*)
 904 !     &  "CHUJ ABSOLUTNY!!! No way to sample a distinct replica in MREMD"
 905 !                call flush(iout)
 906 !                call MPI_Abort(MPI_COMM_WORLD,ERRCODE,ierr)
 907 !              endif
 908 !              do while (iex.eq.i)
 909 !                write (iout,*) "upper",nupa(int(nupa(0,i)),i)
 910                 iex=nupa(iran_num(1,int(nupa(0,i))),i)
 911 !              enddo
 912 !              write (iout,*) "nupa(0,i)",nupa(0,i)," iex",iex
 913               if (lmuca) then
 914                call muca_delta(remd_t_bath,remd_ene,i,iex,delta)
 915               else
 916 ! Swap temperatures between conformations i and iex with recalculating the free energies
 917 ! following temperature changes.
 918                ene_iex_iex=remd_ene(0,iex)
 919                ene_i_i=remd_ene(0,i)
 920 !               write (iout,*) "i",i," ene_i_i",ene_i_i,
 921 !     &          " iex",iex," ene_iex_iex",ene_iex_iex
 922 !               write (iout,*) "rescaling weights with temperature",
 923 !     &          remd_t_bath(i)
 924 !               call flush(iout)
 925                call rescale_weights(remd_t_bath(i))
 926
 927 !               write (iout,*) "0,iex",remd_t_bath(i)
 928 !               call enerprint(remd_ene(0,iex))
 929
 930                call sum_energy(remd_ene(0,iex),.false.)
 931                ene_iex_i=remd_ene(0,iex)
 932 !               write (iout,*) "ene_iex_i",remd_ene(0,iex)
 933
 934 !               write (iout,*) "0,i",remd_t_bath(i)
 935 !               call enerprint(remd_ene(0,i))
 936
 937                call sum_energy(remd_ene(0,i),.false.)
 938 !               write (iout,*) "ene_i_i",remd_ene(0,i)
 939 !               call flush(iout)
 940 !               write (iout,*) "rescaling weights with temperature",
 941 !     &          remd_t_bath(iex)
 942                if (real(ene_i_i).ne.real(remd_ene(0,i))) then
 943                 write (iout,*) "ERROR: inconsistent energies:",i,&
 944                   ene_i_i,remd_ene(0,i)
 945                endif
 946                call rescale_weights(remd_t_bath(iex))
 947
 948 !               write (iout,*) "0,i",remd_t_bath(iex)
 949 !               call enerprint(remd_ene(0,i))
 950
 951                call sum_energy(remd_ene(0,i),.false.)
 952 !               write (iout,*) "ene_i_iex",remd_ene(0,i)
 953 !               call flush(iout)
 954                ene_i_iex=remd_ene(0,i)
 955
 956 !               write (iout,*) "0,iex",remd_t_bath(iex)
 957                call enerprint(remd_ene(0,iex))
 958
 959                call sum_energy(remd_ene(0,iex),.false.)
 960                if (real(ene_iex_iex).ne.real(remd_ene(0,iex))) then
 961                 write (iout,*) "ERROR: inconsistent energies:",iex,&
 962                   ene_iex_iex,remd_ene(0,iex)
 963                endif
 964 !               write (iout,*) "ene_iex_iex",remd_ene(0,iex)
 965 !               write (iout,*) "i",i," iex",iex
 966 !               write (iout,'(4(a,e15.5))') "ene_i_i",ene_i_i,
 967 !     &           " ene_i_iex",ene_i_iex,
 968 !     &           " ene_iex_i",ene_iex_i," ene_iex_iex",ene_iex_iex
 969 !               call flush(iout)
 970                delta=(ene_iex_iex-ene_i_iex)/(Rb*remd_t_bath(iex))- &
 971                     (ene_iex_i-ene_i_i)/(Rb*remd_t_bath(i))
 972                delta=-delta
 973 !               write(iout,*) 'delta',delta
 974 !              delta=(remd_t_bath(i)-remd_t_bath(iex))*
 975 !     &              (remd_ene(i)-remd_ene(iex))/Rb/
 976 !     &              (remd_t_bath(i)*remd_t_bath(iex))
 977               endif
 978               if (delta .gt. 50.0d0) then
 979                 delta=0.0d0
 980               else
 981 #ifdef OSF
 982                 if(isnan(delta))then
 983                   delta=0.0d0
 984                 else if (delta.lt.-50.0d0) then
 985                   delta=dexp(50.0d0)
 986                 else
 987                   delta=dexp(-delta)
 988                 endif
 989 #else
 990                 delta=dexp(-delta)
 991 #endif
 992               endif
 993               iremd_tot(int(i2rep(i-1)))=iremd_tot(int(i2rep(i-1)))+1
 994               xxx=ran_number(0.0d0,1.0d0)
 995 !              write(iout,'(2i4,a6,2f12.5)') i,iex,' delta',delta,xxx
 996 !              call flush(iout)
 997               if (delta .gt. xxx) then
 998                 tmp=remd_t_bath(i)
 999                 remd_t_bath(i)=remd_t_bath(iex)
1000                 remd_t_bath(iex)=tmp
1001                 remd_ene(0,i)=ene_i_iex
1002                 remd_ene(0,iex)=ene_iex_i
1003                 if(lmuca) then
1004                   tmp=elowi(i)
1005                   elowi(i)=elowi(iex)
1006                   elowi(iex)=tmp
1007                   tmp=ehighi(i)
1008                   ehighi(i)=ehighi(iex)
1009                   ehighi(iex)=tmp
1010                 endif
1011
1012
1013                 do k=0,nodes
1014                   itmp=nupa(k,i)
1015                   nupa(k,i)=nupa(k,iex)
1016                   nupa(k,iex)=itmp
1017                   itmp=ndowna(k,i)
1018                   ndowna(k,i)=ndowna(k,iex)
1019                   ndowna(k,iex)=itmp
1020                 enddo
1021                 do il=1,nodes
1022                  if (ifirst(il).eq.i) ifirst(il)=iex
1023                  do k=1,nupa(0,il)
1024                   if (nupa(k,il).eq.i) then
1025                      nupa(k,il)=iex
1026                   elseif (nupa(k,il).eq.iex) then
1027                      nupa(k,il)=i
1028                   endif
1029                  enddo
1030                  do k=1,ndowna(0,il)
1031                   if (ndowna(k,il).eq.i) then
1032                      ndowna(k,il)=iex
1033                   elseif (ndowna(k,il).eq.iex) then
1034                      ndowna(k,il)=i
1035                   endif
1036                  enddo
1037                 enddo
1038
1039                 iremd_acc(int(i2rep(i-1)))=iremd_acc(int(i2rep(i-1)))+1
1040                 itmp=i2rep(i-1)
1041                 i2rep(i-1)=i2rep(iex-1)
1042                 i2rep(iex-1)=itmp
1043
1044 !                write(iout,*) 'exchange',i,iex
1045 !                write (iout,'(a8,100i4)') "@ ifirst",
1046 !     &                    (ifirst(k),k=1,remd_m(1))
1047 !                do il=1,nodes
1048 !                 write (iout,'(a8,i4,a1,100i4)') "@ nupa",il,":",
1049 !     &                    (nupa(k,il),k=1,nupa(0,il))
1050 !                 write (iout,'(a8,i4,a1,100i4)') "@ ndowna",il,":",
1051 !     &                    (ndowna(k,il),k=1,ndowna(0,il))
1052 !                enddo
1053 !                call flush(iout)
1054
1055               else
1056                remd_ene(0,iex)=ene_iex_iex
1057                remd_ene(0,i)=ene_i_i
1058                i=iex
1059               endif
1060             endif
1061            enddo
1062            enddo
1063 !d           write (iout,*) "exchange completed"
1064 !d           call flush(iout)
1065         ELSE
1066           do ii=1,nodes
1067 !d            write(iout,*) "########",ii
1068
1069             i_temp=iran_num(1,nrep)
1070             i_mult=iran_num(1,remd_m(i_temp))
1071             i_iset=iran_num(1,nset)
1072             i_mset=iran_num(1,mset(i_iset))
1073             i=i_index(i_temp,i_mult,i_iset,i_mset)
1074
1075 !d            write(iout,*) "i=",i,i_temp,i_mult,i_iset,i_mset
1076
1077             i_dir=iran_num(1,3)
1078 !d            write(iout,*) "i_dir=",i_dir
1079
1080             if(i_dir.eq.1 .and. remd_m(i_temp+1).gt.0 )then
1081
1082                i_temp1=i_temp+1
1083                i_mult1=iran_num(1,remd_m(i_temp1))
1084                i_iset1=i_iset
1085                i_mset1=iran_num(1,mset(i_iset1))
1086                iex=i_index(i_temp1,i_mult1,i_iset1,i_mset1)
1087
1088             elseif(i_dir.eq.2 .and. mset(i_iset+1).gt.0)then
1089
1090                i_temp1=i_temp
1091                i_mult1=iran_num(1,remd_m(i_temp1))
1092                i_iset1=i_iset+1
1093                i_mset1=iran_num(1,mset(i_iset1))
1094                iex=i_index(i_temp1,i_mult1,i_iset1,i_mset1)
1095                econstr_temp_i=remd_ene(20,i)
1096                econstr_temp_iex=remd_ene(20,iex)
1097                remd_ene(20,i)=remd_ene(n_ene+3,i)
1098                remd_ene(20,iex)=remd_ene(n_ene+4,iex)
1099
1100             elseif(remd_m(i_temp+1).gt.0.and.mset(i_iset+1).gt.0)then
1101
1102                i_temp1=i_temp+1
1103                i_mult1=iran_num(1,remd_m(i_temp1))
1104                i_iset1=i_iset+1
1105                i_mset1=iran_num(1,mset(i_iset1))
1106                iex=i_index(i_temp1,i_mult1,i_iset1,i_mset1)
1107                econstr_temp_i=remd_ene(20,i)
1108                econstr_temp_iex=remd_ene(20,iex)
1109                remd_ene(20,i)=remd_ene(n_ene+3,i)
1110                remd_ene(20,iex)=remd_ene(n_ene+4,iex)
1111
1112             else
1113                goto 444
1114             endif
1115
1116 !d            write(iout,*) "iex=",iex,i_temp1,i_mult1,i_iset1,i_mset1
1117             call flush(iout)
1118
1119 ! Swap temperatures between conformations i and iex with recalculating the free energies
1120 ! following temperature changes.
1121               ene_iex_iex=remd_ene(0,iex)
1122               ene_i_i=remd_ene(0,i)
1123 !o              write (iout,*) "rescaling weights with temperature",
1124 !o     &          remd_t_bath(i)
1125               call rescale_weights(remd_t_bath(i))
1126
1127               call sum_energy(remd_ene(0,iex),.false.)
1128               ene_iex_i=remd_ene(0,iex)
1129 !d              write (iout,*) "ene_iex_i",remd_ene(0,iex)
1130 !              call sum_energy(remd_ene(0,i),.false.)
1131 !d              write (iout,*) "ene_i_i",remd_ene(0,i)
1132 !              write (iout,*) "rescaling weights with temperature",
1133 !     &          remd_t_bath(iex)
1134 !              if (real(ene_i_i).ne.real(remd_ene(0,i))) then
1135 !                write (iout,*) "ERROR: inconsistent energies:",i,
1136 !     &            ene_i_i,remd_ene(0,i)
1137 !              endif
1138               call rescale_weights(remd_t_bath(iex))
1139               call sum_energy(remd_ene(0,i),.false.)
1140 !d              write (iout,*) "ene_i_iex",remd_ene(0,i)
1141               ene_i_iex=remd_ene(0,i)
1142 !              call sum_energy(remd_ene(0,iex),.false.)
1143 !              if (real(ene_iex_iex).ne.real(remd_ene(0,iex))) then
1144 !                write (iout,*) "ERROR: inconsistent energies:",iex,
1145 !     &            ene_iex_iex,remd_ene(0,iex)
1146 !              endif
1147 !d              write (iout,*) "ene_iex_iex",remd_ene(0,iex)
1148 !              write (iout,*) "i",i," iex",iex
1149 !d              write (iout,'(4(a,e15.5))') "ene_i_i",ene_i_i,
1150 !d     &           " ene_i_iex",ene_i_iex,
1151 !d     &           " ene_iex_i",ene_iex_i," ene_iex_iex",ene_iex_iex
1152               delta=(ene_iex_iex-ene_i_iex)/(Rb*remd_t_bath(iex))- &
1153                     (ene_iex_i-ene_i_i)/(Rb*remd_t_bath(i))
1154               delta=-delta
1155 !d              write(iout,*) 'delta',delta
1156 !              delta=(remd_t_bath(i)-remd_t_bath(iex))*
1157 !     &              (remd_ene(i)-remd_ene(iex))/Rb/
1158 !     &              (remd_t_bath(i)*remd_t_bath(iex))
1159               if (delta .gt. 50.0d0) then
1160                 delta=0.0d0
1161               else
1162                 delta=dexp(-delta)
1163               endif
1164               if (i_dir.eq.1.or.i_dir.eq.3) &
1165                iremd_tot(int(i2rep(i-1)))=iremd_tot(int(i2rep(i-1)))+1
1166               if (i_dir.eq.2.or.i_dir.eq.3) &
1167                 iremd_tot_usa(int(i2set(i-1)))= &
1168                        iremd_tot_usa(int(i2set(i-1)))+1
1169               xxx=ran_number(0.0d0,1.0d0)
1170 !d              write(iout,'(2i4,a6,2f12.5)') i,iex,' delta',delta,xxx
1171               if (delta .gt. xxx) then
1172                 tmp=remd_t_bath(i)
1173                 remd_t_bath(i)=remd_t_bath(iex)
1174                 remd_t_bath(iex)=tmp
1175
1176                 itmp=iremd_iset(i)
1177                 iremd_iset(i)=iremd_iset(iex)
1178                 iremd_iset(iex)=itmp
1179
1180                 remd_ene(0,i)=ene_i_iex
1181                 remd_ene(0,iex)=ene_iex_i
1182
1183                 if (i_dir.eq.1.or.i_dir.eq.3) &
1184                  iremd_acc(int(i2rep(i-1)))=iremd_acc(int(i2rep(i-1)))+1
1185
1186                 itmp=i2rep(i-1)
1187                 i2rep(i-1)=i2rep(iex-1)
1188                 i2rep(iex-1)=itmp
1189
1190                 if (i_dir.eq.2.or.i_dir.eq.3) &
1191                  iremd_acc_usa(int(i2set(i-1)))= &
1192                        iremd_acc_usa(int(i2set(i-1)))+1
1193
1194                 itmp=i2set(i-1)
1195                 i2set(i-1)=i2set(iex-1)
1196                 i2set(iex-1)=itmp
1197
1198                 itmp=i_index(i_temp,i_mult,i_iset,i_mset)
1199                 i_index(i_temp,i_mult,i_iset,i_mset)= &
1200                       i_index(i_temp1,i_mult1,i_iset1,i_mset1)
1201                 i_index(i_temp1,i_mult1,i_iset1,i_mset1)=itmp
1202
1203               else
1204                remd_ene(0,iex)=ene_iex_iex
1205                remd_ene(0,i)=ene_i_i
1206                remd_ene(20,iex)=econstr_temp_iex
1207                remd_ene(20,i)=econstr_temp_i
1208               endif
1209
1210 !d      do il=1,nset
1211 !d       do il1=1,mset(il)
1212 !d        do i=1,nrep
1213 !d         do j=1,remd_m(i)
1214 !d          write(iout,*) i,j,il,il1,i_index(i,j,il,il1)
1215 !d         enddo
1216 !d        enddo
1217 !d       enddo
1218 !d      enddo
1219
1220  444      continue
1221
1222           enddo
1223
1224
1225         ENDIF
1226
1227 !-------------------------------------
1228              write (iout,*) "NREP",nrep
1229              do i=1,nrep
1230               if(iremd_tot(i).ne.0) &
1231                 write(iout,'(a3,i4,2f12.5,i5)') 'ACC',i,remd_t(i) &
1232                  ,iremd_acc(i)/(1.0*iremd_tot(i)),iremd_tot(i)
1233              enddo
1234
1235              if(usampl) then
1236               do i=1,nset
1237                if(iremd_tot_usa(i).ne.0) &
1238                  write(iout,'(a10,i4,f12.5,i8)') 'ACC_usampl',i,&
1239                iremd_acc_usa(i)/(1.0*iremd_tot_usa(i)),iremd_tot_usa(i)
1240               enddo
1241              endif
1242
1243              call flush(iout)
1244
1245 !d              write (iout,'(a6,100i4)') "ifirst",
1246 !d     &                    (ifirst(i),i=1,remd_m(1))
1247 !d              do il=1,nodes
1248 !d               write (iout,'(a5,i4,a1,100i4)') "nup",il,":",
1249 !d     &                    (nupa(i,il),i=1,nupa(0,il))
1250 !d               write (iout,'(a5,i4,a1,100i4)') "ndown",il,":",
1251 !d     &                    (ndowna(i,il),i=1,ndowna(0,il))
1252 !d              enddo
1253             endif
1254
1255          time06=MPI_WTIME()
1256 !d         write (iout,*) "Before scatter"
1257 !d         call flush(iout)
1258 #ifdef DEBUG
1259          if (me.eq.king) then
1260            write (iout,*) "t_bath before scatter",remd_t_bath
1261            call flush(iout)
1262          endif
1263 #endif
1264          call mpi_scatter(remd_t_bath,1,mpi_double_precision,&
1265                  t_bath,1,mpi_double_precision,king,&
1266                  CG_COMM,ierr)
1267 !d         write (iout,*) "After scatter"
1268 !d         call flush(iout)
1269          if(usampl) &
1270           call mpi_scatter(iremd_iset,1,mpi_integer,&
1271                  iset,1,mpi_integer,king,&
1272                  CG_COMM,ierr)
1273
1274          time07=MPI_WTIME()
1275           if (me.eq.king .or. .not. out1file) then
1276             write(iout,*) 'REMD scatter time=',time07-time06
1277           endif
1278
1279          if(lmuca) then
1280            call mpi_scatter(elowi,1,mpi_double_precision,&
1281                  elow,1,mpi_double_precision,king,&
1282                  CG_COMM,ierr)
1283            call mpi_scatter(ehighi,1,mpi_double_precision,&
1284                  ehigh,1,mpi_double_precision,king,&
1285                  CG_COMM,ierr)
1286          endif
1287          call rescale_weights(t_bath)
1288 !o         write (iout,*) "Processor",me,
1289 !o     &    " rescaling weights with temperature",t_bath
1290          do j=1,5
1291          stdfp(j)=dsqrt(2*Rb*t_bath/d_time)
1292          do i=1,ntyp
1293            stdfsc(i,j)=dsqrt(2*Rb*t_bath/d_time)
1294          enddo
1295          enddo
1296
1297 !de         write(iout,*) 'REMD after',me,t_bath
1298            time08=MPI_WTIME()
1299            if (me.eq.king .or. .not. out1file) then
1300             write(iout,*) 'REMD exchange time 8-0=',time08-time00
1301             write(iout,*) 'REMD exchange time 8-7=',time08-time07
1302             write(iout,*) 'REMD exchange time 7-6=',time07-time06
1303             write(iout,*) 'REMD exchange time 6-5=',time06-time05
1304             write(iout,*) 'REMD exchange time 5-4=',time05-time04
1305             write(iout,*) 'REMD exchange time 4-3=',time04-time03
1306             write(iout,*) 'REMD exchange time 3-2=',time03-time02
1307             write(iout,*) 'REMD exchange time 2-1=',time02-time01
1308             write(iout,*) 'REMD exchange time 1-0=',time01-time00
1309             call flush(iout)
1310            endif
1311         endif
1312       enddo
1313
1314       if (restart1file) then
1315           if (me.eq.king .or. .not. out1file) &
1316             write(iout,*) 'writing restart at the end of run'
1317            call write1rst(i_index)
1318       endif
1319
1320       if (traj1file) call write1traj
1321 !d debugging
1322 !deb            call mpi_gather(ntwx_cache,1,mpi_integer,
1323 !deb     &             icache_all,1,mpi_integer,king,
1324 !deb     &             CG_COMM,ierr)
1325 !deb            write(iout,'(a40,8000i8)')
1326 !deb     &             '  ntwx_cache after traj1file at the end',
1327 !deb     &             (icache_all(i),i=1,nodes)
1328 !d end
1329
1330
1331 #ifdef MPI
1332       t_MD=MPI_Wtime()-tt0
1333 #else
1334       t_MD=tcpu()-tt0
1335 #endif
1336       if (me.eq.king .or. .not. out1file) then
1337        write (iout,'(//35(1h=),a10,35(1h=)/10(/a40,1pe15.5))') &
1338         '  Timing  ',&
1339        'MD calculations setup:',t_MDsetup,&
1340        'Energy & gradient evaluation:',t_enegrad,&
1341        'Stochastic MD setup:',t_langsetup,&
1342        'Stochastic MD step setup:',t_sdsetup,&
1343        'MD steps:',t_MD
1344        write (iout,'(/28(1h=),a25,27(1h=))') &
1345        '  End of MD calculation  '
1346       endif
1347 !el  common /przechowalnia/
1348 !      deallocate(d_restart1)
1349 !      deallocate(d_restart2)
1350 !      deallocate(p_c)
1351 !el--------------
1352       return
1353       end subroutine MREMD
1354 !-----------------------------------------------------------------------------
1355       subroutine write1rst(i_index)
1356
1357       use control_data
1358 !      implicit real*8 (a-h,o-z)
1359 !      include 'DIMENSIONS'
1360       include 'mpif.h'
1361 !      include 'COMMON.MD'
1362 !      include 'COMMON.IOUNITS'
1363 !      include 'COMMON.REMD'
1364 !      include 'COMMON.SETUP'
1365 !      include 'COMMON.CHAIN'
1366 !      include 'COMMON.SBRIDGE'
1367 !      include 'COMMON.INTERACT'
1368
1369 !el      real(kind=4) :: d_restart1(3,2*nres*maxprocs),&
1370 !el           d_restart2(3,2*nres*maxprocs)
1371       real(kind=4) :: r_d(3,0:2*nres)
1372       real(kind=4) :: t5_restart1(5)
1373       integer :: iret,itmp
1374 !      integer(kind=2) :: i_index(Nprocs/4,Nprocs/20,Nprocs/200,Nprocs/200)
1375       integer(kind=2) :: i_index(Nprocs,Nprocs,Nprocs,Nprocs)
1376
1377       !(maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200)
1378 !el       common /przechowalnia/ d_restart1,d_restart2
1379       integer :: i,j,il,il1,ierr,ixdrf
1380
1381        t5_restart1(1)=totT
1382        t5_restart1(2)=EK
1383        t5_restart1(3)=potE
1384        t5_restart1(4)=t_bath
1385        t5_restart1(5)=Uconst
1386
1387        call mpi_gather(t5_restart1,5,mpi_real,&
1388             t_restart1,5,mpi_real,king,CG_COMM,ierr)
1389
1390
1391        do i=0,2*nres
1392          do j=1,3
1393            r_d(j,i)=d_t(j,i)
1394          enddo
1395        enddo
1396        call mpi_gather(r_d,3*2*nres+3,mpi_real,&
1397                  d_restart1,3*2*nres+3,mpi_real,king,&
1398                  CG_COMM,ierr)
1399        do j=1,3
1400        dc(j,0)=c(j,1)
1401        enddo
1402
1403
1404        do i=0,2*nres
1405          do j=1,3
1406            r_d(j,i)=dc(j,i)
1407          enddo
1408        enddo
1409        call mpi_gather(r_d,3*2*nres+3,mpi_real,&
1410                  d_restart2,3*2*nres+3,mpi_real,king,&
1411                  CG_COMM,ierr)
1412
1413        if(me.eq.king) then
1414 #ifdef AIX
1415          call xdrfopen_(ixdrf,mremd_rst_name, "w", iret)
1416          do i=0,nodes-1
1417           call xdrfint_(ixdrf, i2rep(i), iret)
1418          enddo
1419          do i=1,remd_m(1)
1420           call xdrfint_(ixdrf, ifirst(i), iret)
1421          enddo
1422          do il=1,nodes
1423               do i=0,nupa(0,il)
1424                call xdrfint_(ixdrf, nupa(i,il), iret)
1425               enddo
1426
1427               do i=0,ndowna(0,il)
1428                call xdrfint_(ixdrf, ndowna(i,il), iret)
1429               enddo
1430          enddo
1431
1432          do il=1,nodes
1433            do j=1,4
1434             call xdrffloat_(ixdrf, t_restart1(j,il), iret)
1435            enddo
1436          enddo
1437
1438          do il=0,nodes-1
1439            do i=0,2*nres
1440             do j=1,3
1441              call xdrffloat_(ixdrf, d_restart1(j,i+(2*nres+1)*il), iret)
1442             enddo
1443            enddo
1444          enddo
1445          do il=0,nodes-1
1446            do i=0,2*nres
1447             do j=1,3
1448              call xdrffloat_(ixdrf, d_restart2(j,i+(2*nres+1)*il), iret)
1449             enddo
1450            enddo
1451          enddo
1452
1453          if(usampl) then
1454            call xdrfint_(ixdrf, nset, iret)
1455            do i=1,nset
1456              call xdrfint_(ixdrf,mset(i), iret)
1457            enddo
1458            do i=0,nodes-1
1459              call xdrfint_(ixdrf,i2set(i), iret)
1460            enddo
1461            do il=1,nset
1462              do il1=1,mset(il)
1463                do i=1,nrep
1464                  do j=1,remd_m(i)
1465                    itmp=i_index(i,j,il,il1)
1466                    call xdrfint_(ixdrf,itmp, iret)
1467                  enddo
1468                enddo
1469              enddo
1470            enddo
1471
1472          endif
1473          call xdrfclose_(ixdrf, iret)
1474 #else
1475          call xdrfopen(ixdrf,mremd_rst_name, "w", iret)
1476          do i=0,nodes-1
1477           call xdrfint(ixdrf, i2rep(i), iret)
1478          enddo
1479          do i=1,remd_m(1)
1480           call xdrfint(ixdrf, ifirst(i), iret)
1481          enddo
1482          do il=1,nodes
1483               do i=0,nupa(0,il)
1484                call xdrfint(ixdrf, nupa(i,il), iret)
1485               enddo
1486
1487               do i=0,ndowna(0,il)
1488                call xdrfint(ixdrf, ndowna(i,il), iret)
1489               enddo
1490          enddo
1491
1492          do il=1,nodes
1493            do j=1,4
1494             call xdrffloat(ixdrf, t_restart1(j,il), iret)
1495            enddo
1496          enddo
1497
1498          do il=0,nodes-1
1499            do i=0,2*nres
1500             do j=1,3
1501              call xdrffloat(ixdrf, d_restart1(j,i+(2*nres+1)*il), iret)
1502             enddo
1503            enddo
1504          enddo
1505          do il=0,nodes-1
1506            do i=0,2*nres
1507             do j=1,3
1508              call xdrffloat(ixdrf, d_restart2(j,i+(2*nres+1)*il), iret)
1509             enddo
1510            enddo
1511          enddo
1512
1513
1514              if(usampl) then
1515               call xdrfint(ixdrf, nset, iret)
1516               do i=1,nset
1517                 call xdrfint(ixdrf,mset(i), iret)
1518               enddo
1519               do i=0,nodes-1
1520                 call xdrfint(ixdrf,i2set(i), iret)
1521               enddo
1522               do il=1,nset
1523                do il1=1,mset(il)
1524                 do i=1,nrep
1525                  do j=1,remd_m(i)
1526                    itmp=i_index(i,j,il,il1)
1527                    call xdrfint(ixdrf,itmp, iret)
1528                  enddo
1529                 enddo
1530                enddo
1531               enddo
1532
1533              endif
1534          call xdrfclose(ixdrf, iret)
1535 #endif
1536        endif
1537       return
1538       end subroutine  write1rst
1539 !-----------------------------------------------------------------------------
1540       subroutine write1traj
1541
1542 !      implicit real*8 (a-h,o-z)
1543 !      include 'DIMENSIONS'
1544       include 'mpif.h'
1545 !      include 'COMMON.MD'
1546 !      include 'COMMON.IOUNITS'
1547 !      include 'COMMON.REMD'
1548 !      include 'COMMON.SETUP'
1549 !      include 'COMMON.CHAIN'
1550 !      include 'COMMON.SBRIDGE'
1551 !      include 'COMMON.INTERACT'
1552
1553       real(kind=4) :: t5_restart1(5)
1554       integer :: iret,itmp
1555       real(kind=4) :: xcoord(3,2*nres+2),prec
1556       real(kind=4) :: r_qfrag(50),r_qpair(100)
1557       real(kind=4) :: r_utheta(50),r_ugamma(100),r_uscdiff(100)
1558       real(kind=4) :: p_qfrag(50*Nprocs),p_qpair(100*Nprocs) !(100*maxprocs)
1559       real(kind=4) :: p_utheta(50*Nprocs),p_ugamma(100*Nprocs),&
1560            p_uscdiff(100*Nprocs) !(100*maxprocs)
1561 !el      real(kind=4) :: p_c(3,(nres2+2)*maxprocs)
1562       real(kind=4) :: r_c(3,2*nres+2)
1563 !el      common /przechowalnia/ p_c
1564
1565       integer :: i,j,il,ierr,ii,ixdrf
1566
1567       call mpi_bcast(ii_write,1,mpi_integer,&
1568                  king,CG_COMM,ierr)
1569
1570 ! debugging
1571 !      print *,'traj1file',me,ii_write,ntwx_cache
1572 ! end debugging
1573
1574 #ifdef AIX
1575       if(me.eq.king) call xdrfopen_(ixdrf,cartname, "a", iret)
1576 #else
1577       if(me.eq.king) call xdrfopen(ixdrf,cartname, "a", iret)
1578 #endif
1579       do ii=1,ii_write
1580 !       write (iout,*) "before gather write1traj: from node",ii
1581 !       call flush(iout)
1582 !       write (iout,*) totT_cache(ii),EK_cache(ii),potE_cache(ii),t_bath_cache(ii),Uconst_cache(ii)
1583 !       call flush(iout)
1584        t5_restart1(1)=totT_cache(ii)
1585        t5_restart1(2)=EK_cache(ii)
1586        t5_restart1(3)=potE_cache(ii)
1587        t5_restart1(4)=t_bath_cache(ii)
1588        t5_restart1(5)=Uconst_cache(ii)
1589 !       write (iout,*) "before gather write1traj: from node",ii,t5_restart1(1),t5_restart1(3),t5_restart1(5),t5_restart1(4)
1590        call flush(iout)
1591        call mpi_gather(t5_restart1,5,mpi_real,&
1592             t_restart1,5,mpi_real,king,CG_COMM,ierr)
1593 !       do il=1,nodes
1594 !       write (iout,*) "after gather write1traj: from node",il,t_restart1(1,il),t_restart1(3,il),t_restart1(5,il),t_restart1(4,il)
1595 !       enddo
1596
1597        call mpi_gather(iset_cache(ii),1,mpi_integer,&
1598             iset_restart1,1,mpi_integer,king,CG_COMM,ierr)
1599
1600           do i=1,nfrag
1601            r_qfrag(i)=qfrag_cache(i,ii)
1602           enddo
1603           do i=1,npair
1604            r_qpair(i)=qpair_cache(i,ii)
1605           enddo
1606           do i=1,nfrag_back
1607            r_utheta(i)=utheta_cache(i,ii)
1608            r_ugamma(i)=ugamma_cache(i,ii)
1609            r_uscdiff(i)=uscdiff_cache(i,ii)
1610           enddo
1611
1612         call mpi_gather(r_qfrag,nfrag,mpi_real,&
1613                  p_qfrag,nfrag,mpi_real,king,&
1614                  CG_COMM,ierr)
1615          call mpi_gather(r_qpair,npair,mpi_real,&
1616                 p_qpair,npair,mpi_real,king,&
1617                  CG_COMM,ierr)
1618          call mpi_gather(r_utheta,nfrag_back,mpi_real,&
1619                 p_utheta,nfrag_back,mpi_real,king,&
1620                  CG_COMM,ierr)
1621         call mpi_gather(r_ugamma,nfrag_back,mpi_real,&
1622                  p_ugamma,nfrag_back,mpi_real,king,&
1623                  CG_COMM,ierr)
1624         call mpi_gather(r_uscdiff,nfrag_back,mpi_real,&
1625                  p_uscdiff,nfrag_back,mpi_real,king,&
1626                  CG_COMM,ierr)
1627
1628 #ifdef DEBUG
1629         write (iout,*) "p_qfrag"
1630         do i=1,nodes
1631           write (iout,*) i,(p_qfrag((i-1)*nfrag+j),j=1,nfrag)
1632         enddo
1633         write (iout,*) "p_qpair"
1634         do i=1,nodes
1635           write (iout,*) i,(p_qpair((i-1)*npair+j),j=1,npair)
1636         enddo
1637         call flush(iout)
1638 #endif
1639         do i=1,nres*2
1640          do j=1,3
1641           r_c(j,i)=c_cache(j,i,ii)
1642          enddo
1643         enddo
1644
1645         call mpi_gather(r_c,3*2*nres,mpi_real,&
1646                  p_c,3*2*nres,mpi_real,king,&
1647                  CG_COMM,ierr)
1648
1649        if(me.eq.king) then
1650 #ifdef AIX
1651          do il=1,nodes
1652           call xdrffloat_(ixdrf, real(t_restart1(1,il)), iret)
1653           call xdrffloat_(ixdrf, real(t_restart1(3,il)), iret)
1654           call xdrffloat_(ixdrf, real(t_restart1(5,il)), iret)
1655           call xdrffloat_(ixdrf, real(t_restart1(4,il)), iret)
1656           call xdrfint_(ixdrf, nss, iret)
1657           do j=1,nss
1658            if (dyn_ss) then
1659             call xdrfint(ixdrf, idssb(j)+nres, iret)
1660             call xdrfint(ixdrf, jdssb(j)+nres, iret)
1661            else
1662             call xdrfint_(ixdrf, ihpb(j), iret)
1663             call xdrfint_(ixdrf, jhpb(j), iret)
1664            endif
1665           enddo
1666           call xdrfint_(ixdrf, nfrag+npair+3*nfrag_back, iret)
1667           call xdrfint_(ixdrf, iset_restart1(il), iret)
1668           do i=1,nfrag
1669            call xdrffloat_(ixdrf, p_qfrag(i+(il-1)*nfrag), iret)
1670           enddo
1671           do i=1,npair
1672            call xdrffloat_(ixdrf, p_qpair(i+(il-1)*npair), iret)
1673           enddo
1674           do i=1,nfrag_back
1675            call xdrffloat_(ixdrf, p_utheta(i+(il-1)*nfrag_back), iret)
1676            call xdrffloat_(ixdrf, p_ugamma(i+(il-1)*nfrag_back), iret)
1677            call xdrffloat_(ixdrf, p_uscdiff(i+(il-1)*nfrag_back), iret)
1678           enddo
1679           prec=10000.0
1680           do i=1,nres
1681            do j=1,3
1682             xcoord(j,i)=p_c(j,i+(il-1)*nres*2)
1683            enddo
1684           enddo
1685           do i=nnt,nct
1686            do j=1,3
1687             xcoord(j,nres+i-nnt+1)=p_c(j,i+nres+(il-1)*nres*2)
1688            enddo
1689           enddo
1690           itmp=nres+nct-nnt+1
1691           call xdrf3dfcoord_(ixdrf, xcoord, itmp, prec, iret)
1692          enddo
1693 #else
1694          do il=1,nodes
1695           call xdrffloat(ixdrf, real(t_restart1(1,il)), iret)
1696           call xdrffloat(ixdrf, real(t_restart1(3,il)), iret)
1697           call xdrffloat(ixdrf, real(t_restart1(5,il)), iret)
1698           call xdrffloat(ixdrf, real(t_restart1(4,il)), iret)
1699 !          write (iout,*) "write1traj: from node",ii,t_restart1(1,il),t_restart1(3,il),t_restart1(5,il),t_restart1(4,il)
1700           call xdrfint(ixdrf, nss, iret)
1701           do j=1,nss
1702            if (dyn_ss) then
1703             call xdrfint(ixdrf, idssb(j)+nres, iret)
1704             call xdrfint(ixdrf, jdssb(j)+nres, iret)
1705            else
1706             call xdrfint(ixdrf, ihpb(j), iret)
1707             call xdrfint(ixdrf, jhpb(j), iret)
1708            endif
1709           enddo
1710           call xdrfint(ixdrf, nfrag+npair+3*nfrag_back, iret)
1711           call xdrfint(ixdrf, iset_restart1(il), iret)
1712           do i=1,nfrag
1713            call xdrffloat(ixdrf, p_qfrag(i+(il-1)*nfrag), iret)
1714           enddo
1715           do i=1,npair
1716            call xdrffloat(ixdrf, p_qpair(i+(il-1)*npair), iret)
1717           enddo
1718           do i=1,nfrag_back
1719            call xdrffloat(ixdrf, p_utheta(i+(il-1)*nfrag_back), iret)
1720            call xdrffloat(ixdrf, p_ugamma(i+(il-1)*nfrag_back), iret)
1721            call xdrffloat(ixdrf, p_uscdiff(i+(il-1)*nfrag_back), iret)
1722           enddo
1723           prec=10000.0
1724           do i=1,nres
1725            do j=1,3
1726             xcoord(j,i)=p_c(j,i+(il-1)*nres*2)
1727            enddo
1728           enddo
1729           do i=nnt,nct
1730            do j=1,3
1731             xcoord(j,nres+i-nnt+1)=p_c(j,i+nres+(il-1)*nres*2)
1732            enddo
1733           enddo
1734           itmp=nres+nct-nnt+1
1735           call xdrf3dfcoord(ixdrf, xcoord, itmp, prec, iret)
1736          enddo
1737 #endif
1738        endif
1739       enddo
1740 #ifdef AIX
1741       if(me.eq.king) call xdrfclose_(ixdrf, iret)
1742 #else
1743       if(me.eq.king) call xdrfclose(ixdrf, iret)
1744 #endif
1745       do i=1,ntwx_cache-ii_write
1746
1747             totT_cache(i)=totT_cache(ii_write+i)
1748             EK_cache(i)=EK_cache(ii_write+i)
1749             potE_cache(i)=potE_cache(ii_write+i)
1750             t_bath_cache(i)=t_bath_cache(ii_write+i)
1751             Uconst_cache(i)=Uconst_cache(ii_write+i)
1752             iset_cache(i)=iset_cache(ii_write+i)
1753
1754             do ii=1,nfrag
1755              qfrag_cache(ii,i)=qfrag_cache(ii,ii_write+i)
1756             enddo
1757             do ii=1,npair
1758              qpair_cache(ii,i)=qpair_cache(ii,ii_write+i)
1759             enddo
1760             do ii=1,nfrag_back
1761               utheta_cache(ii,i)=utheta_cache(ii,ii_write+i)
1762               ugamma_cache(ii,i)=ugamma_cache(ii,ii_write+i)
1763               uscdiff_cache(ii,i)=uscdiff_cache(ii,ii_write+i)
1764             enddo
1765
1766             do ii=1,nres*2
1767              do j=1,3
1768               c_cache(j,ii,i)=c_cache(j,ii,ii_write+i)
1769              enddo
1770             enddo
1771       enddo
1772       ntwx_cache=ntwx_cache-ii_write
1773       return
1774       end subroutine write1traj
1775 !-----------------------------------------------------------------------------
1776       subroutine read1restart(i_index)
1777
1778 !      implicit real*8 (a-h,o-z)
1779 !      include 'DIMENSIONS'
1780       include 'mpif.h'
1781 !      include 'COMMON.MD'
1782 !      include 'COMMON.IOUNITS'
1783 !      include 'COMMON.REMD'
1784 !      include 'COMMON.SETUP'
1785 !      include 'COMMON.CHAIN'
1786 !      include 'COMMON.SBRIDGE'
1787 !      include 'COMMON.INTERACT'
1788 !el      real(kind=4) :: d_restart1(3,2*nres*maxprocs)
1789       real(kind=4) :: r_d(3,0:2*nres),t5_restart1(5)
1790 !      integer(kind=2) :: i_index(Nprocs/4,Nprocs/20,Nprocs/200,Nprocs/200)
1791       integer(kind=2) :: i_index(Nprocs,Nprocs,Nprocs,Nprocs)
1792
1793       !(maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200)
1794 !el      common /przechowalnia/ d_restart1
1795       integer :: i,j,il,il1,ierr,itmp,iret,ixdrf
1796
1797       write (*,*) "Processor",me," called read1restart"
1798
1799          if(me.eq.king)then
1800               open(irest2,file=mremd_rst_name,status='unknown')
1801               read(irest2,*,err=334) i
1802               write(iout,*) "Reading old rst in ASCI format"
1803               close(irest2)
1804                call read1restart_old
1805                return
1806  334          continue
1807 #ifdef AIX
1808               call xdrfopen_(ixdrf,mremd_rst_name, "r", iret)
1809
1810               do i=0,nodes-1
1811                call xdrfint_(ixdrf, i2rep(i), iret)
1812               enddo
1813               do i=1,remd_m(1)
1814                call xdrfint_(ixdrf, ifirst(i), iret)
1815               enddo
1816              do il=1,nodes
1817               call xdrfint_(ixdrf, nupa(0,il), iret)
1818               do i=1,nupa(0,il)
1819                call xdrfint_(ixdrf, nupa(i,il), iret)
1820               enddo
1821
1822               call xdrfint_(ixdrf, ndowna(0,il), iret)
1823               do i=1,ndowna(0,il)
1824                call xdrfint_(ixdrf, ndowna(i,il), iret)
1825               enddo
1826              enddo
1827              do il=1,nodes
1828                do j=1,4
1829                 call xdrffloat_(ixdrf, t_restart1(j,il), iret)
1830                enddo
1831              enddo
1832 #else
1833               call xdrfopen(ixdrf,mremd_rst_name, "r", iret)
1834
1835               do i=0,nodes-1
1836                call xdrfint(ixdrf, i2rep(i), iret)
1837               enddo
1838               do i=1,remd_m(1)
1839                call xdrfint(ixdrf, ifirst(i), iret)
1840               enddo
1841              do il=1,nodes
1842               call xdrfint(ixdrf, nupa(0,il), iret)
1843               do i=1,nupa(0,il)
1844                call xdrfint(ixdrf, nupa(i,il), iret)
1845               enddo
1846
1847               call xdrfint(ixdrf, ndowna(0,il), iret)
1848               do i=1,ndowna(0,il)
1849                call xdrfint(ixdrf, ndowna(i,il), iret)
1850               enddo
1851              enddo
1852              do il=1,nodes
1853                do j=1,4
1854                 call xdrffloat(ixdrf, t_restart1(j,il), iret)
1855                enddo
1856              enddo
1857 #endif
1858          endif
1859          call mpi_scatter(t_restart1,5,mpi_real,&
1860                  t5_restart1,5,mpi_real,king,CG_COMM,ierr)
1861          totT=t5_restart1(1)
1862          EK=t5_restart1(2)
1863          potE=t5_restart1(3)
1864          t_bath=t5_restart1(4)
1865
1866          if(me.eq.king)then
1867               do il=0,nodes-1
1868                do i=0,2*nres
1869 !                read(irest2,'(3e15.5)')
1870 !     &                (d_restart1(j,i+2*nres*il),j=1,3)
1871             do j=1,3
1872 #ifdef AIX
1873              call xdrffloat_(ixdrf, d_restart1(j,i+(2*nres+1)*il), iret)
1874 #else
1875              call xdrffloat(ixdrf, d_restart1(j,i+(2*nres+1)*il), iret)
1876 #endif
1877             enddo
1878                enddo
1879               enddo
1880          endif
1881          call mpi_scatter(d_restart1,3*2*nres+3,mpi_real,&
1882                  r_d,3*2*nres+3,mpi_real,king,CG_COMM,ierr)
1883
1884          do i=0,2*nres
1885            do j=1,3
1886             d_t(j,i)=r_d(j,i)
1887            enddo
1888          enddo
1889          if(me.eq.king)then
1890               do il=0,nodes-1
1891                do i=0,2*nres
1892 !                read(irest2,'(3e15.5)')
1893 !     &                (d_restart1(j,i+2*nres*il),j=1,3)
1894             do j=1,3
1895 #ifdef AIX
1896              call xdrffloat_(ixdrf, d_restart1(j,i+(2*nres+1)*il), iret)
1897 #else
1898              call xdrffloat(ixdrf, d_restart1(j,i+(2*nres+1)*il), iret)
1899 #endif
1900             enddo
1901                enddo
1902               enddo
1903          endif
1904          call mpi_scatter(d_restart1,3*2*nres+3,mpi_real,&
1905                  r_d,3*2*nres+3,mpi_real,king,CG_COMM,ierr)
1906          do i=0,2*nres
1907            do j=1,3
1908             dc(j,i)=r_d(j,i)
1909            enddo
1910          enddo
1911
1912
1913            if(usampl) then
1914 #ifdef AIX
1915              if(me.eq.king)then
1916               call xdrfint_(ixdrf, nset, iret)
1917               do i=1,nset
1918                 call xdrfint_(ixdrf,mset(i), iret)
1919               enddo
1920               do i=0,nodes-1
1921                 call xdrfint_(ixdrf,i2set(i), iret)
1922               enddo
1923               do il=1,nset
1924                do il1=1,mset(il)
1925                 do i=1,nrep
1926                  do j=1,remd_m(i)
1927                    call xdrfint_(ixdrf,itmp, iret)
1928                    i_index(i,j,il,il1)=itmp
1929                  enddo
1930                 enddo
1931                enddo
1932               enddo
1933              endif
1934 #else
1935              if(me.eq.king)then
1936               call xdrfint(ixdrf, nset, iret)
1937               do i=1,nset
1938                 call xdrfint(ixdrf,mset(i), iret)
1939               enddo
1940               do i=0,nodes-1
1941                 call xdrfint(ixdrf,i2set(i), iret)
1942               enddo
1943               do il=1,nset
1944                do il1=1,mset(il)
1945                 do i=1,nrep
1946                  do j=1,remd_m(i)
1947                    call xdrfint(ixdrf,itmp, iret)
1948                    i_index(i,j,il,il1)=itmp
1949                  enddo
1950                 enddo
1951                enddo
1952               enddo
1953              endif
1954 #endif
1955               call mpi_scatter(i2set,1,mpi_integer,&
1956                  iset,1,mpi_integer,king,&
1957                  CG_COMM,ierr)
1958
1959            endif
1960
1961         if(me.eq.king) close(irest2)
1962       return
1963       end subroutine read1restart
1964 !-----------------------------------------------------------------------------
1965       subroutine read1restart_old
1966
1967 !      implicit real*8 (a-h,o-z)
1968 !      include 'DIMENSIONS'
1969       include 'mpif.h'
1970 !      include 'COMMON.MD'
1971 !      include 'COMMON.IOUNITS'
1972 !      include 'COMMON.REMD'
1973 !      include 'COMMON.SETUP'
1974 !      include 'COMMON.CHAIN'
1975 !      include 'COMMON.SBRIDGE'
1976 !      include 'COMMON.INTERACT'
1977 !el      real(kind=4) :: d_restart1(3,2*nres*maxprocs)
1978       real(kind=4) :: r_d(3,0:2*nres),t5_restart1(5)
1979 !el      common /przechowalnia/ d_restart1
1980
1981       integer :: i,j,il,ierr
1982
1983          if(me.eq.king)then
1984              open(irest2,file=mremd_rst_name,status='unknown')
1985              read (irest2,*) (i2rep(i),i=0,nodes-1)
1986              read (irest2,*) (ifirst(i),i=1,remd_m(1))
1987              do il=1,nodes
1988               read (irest2,*) nupa(0,il),(nupa(i,il),i=1,nupa(0,il))
1989               read (irest2,*) ndowna(0,il),&
1990                           (ndowna(i,il),i=1,ndowna(0,il))
1991              enddo
1992              do il=1,nodes
1993                read(irest2,*) (t_restart1(j,il),j=1,4)
1994              enddo
1995          endif
1996          call mpi_scatter(t_restart1,5,mpi_real,&
1997                  t5_restart1,5,mpi_real,king,CG_COMM,ierr)
1998          totT=t5_restart1(1)
1999          EK=t5_restart1(2)
2000          potE=t5_restart1(3)
2001          t_bath=t5_restart1(4)
2002
2003          if(me.eq.king)then
2004               do il=0,nodes-1
2005                do i=0,2*nres
2006                 read(irest2,'(3e15.5)')  &
2007                       (d_restart1(j,i+(2*nres+1)*il),j=1,3)
2008                enddo
2009               enddo
2010          endif
2011          call mpi_scatter(d_restart1,3*2*nres+3,mpi_real,&
2012                  r_d,3*2*nres+3,mpi_real,king,CG_COMM,ierr)
2013
2014          do i=0,2*nres
2015            do j=1,3
2016             d_t(j,i)=r_d(j,i)
2017            enddo
2018          enddo
2019          if(me.eq.king)then
2020               do il=0,nodes-1
2021                do i=1,2*nres
2022                 read(irest2,'(3e15.5)') &
2023                       (d_restart1(j,i+(2*nres+1)*il),j=1,3)
2024                enddo
2025               enddo
2026          endif
2027          call mpi_scatter(d_restart1,3*2*nres+3,mpi_real,&
2028                  r_d,3*2*nres+3,mpi_real,king,CG_COMM,ierr)
2029          do i=0,2*nres
2030            do j=1,3
2031             dc(j,i)=r_d(j,i)
2032            enddo
2033          enddo
2034         if(me.eq.king) close(irest2)
2035       return
2036       end subroutine read1restart_old
2037 !----------------------------------------------------------------
2038       subroutine alloc_MREMD_arrays
2039
2040 !      if(.not.allocated(mset)) allocate(mset(max0(nset,1)))
2041       if(.not.allocated(stdfsc)) allocate(stdfsc(ntyp1,5)) !(ntyp1))
2042 ! commom.remd
2043 !      common /remdcommon/ in io: read_REMDpar
2044 !      real(kind=8),dimension(:),allocatable :: remd_t !(maxprocs)
2045 !      integer,dimension(:),allocatable :: remd_m !(maxprocs)
2046 !      common /remdrestart/
2047       if(.not.allocated(i2rep)) allocate(i2rep(0:2*nodes))
2048
2049       allocate(i2set(0:2*nodes)) !(0:maxprocs)
2050       allocate(ifirst(0:nodes)) !(maxprocs)
2051       allocate(nupa(0:nodes,0:2*nodes))
2052       allocate(ndowna(0:nodes,0:2*nodes)) !(0:maxprocs/4,0:maxprocs)
2053       allocate(t_restart1(5,nodes)) !(5,maxprocs)
2054       allocate(iset_restart1(nodes)) !(maxprocs)
2055 !      common /traj1cache/
2056       allocate(totT_cache(max_cache_traj),EK_cache(max_cache_traj))
2057       allocate(potE_cache(max_cache_traj),t_bath_cache(max_cache_traj))
2058       allocate(Uconst_cache(max_cache_traj)) !(max_cache_traj)
2059       allocate(qfrag_cache(nfrag,max_cache_traj)) !(50,max_cache_traj)
2060       allocate(qpair_cache(npair,max_cache_traj)) !(100,max_cache_traj)
2061       allocate(ugamma_cache(nfrag_back,max_cache_traj))
2062       allocate(utheta_cache(nfrag_back,max_cache_traj))
2063       allocate(uscdiff_cache(nfrag_back,max_cache_traj)) !(maxfrag_back,max_cache_traj)
2064       allocate(c_cache(3,2*nres+2,max_cache_traj)) !(3,maxres2+2,max_cache_traj)
2065       allocate(iset_cache(max_cache_traj)) !(max_cache_traj)
2066
2067       return
2068       end subroutine alloc_MREMD_arrays
2069 !-----------------------------------------------------------------------------
2070 !-----------------------------------------------------------------------------
2071       end module MREMDyn