source/unres/REMD.F90

   1       module REMD
   2 !-----------------------------------------------------------------------------
   3       use io_units
   4       use MD_data
   5       use REMD_data
   6       use muca_md
   7
   8       implicit none
   9 !-----------------------------------------------------------------------------
  10 !
  11 !
  12 !-----------------------------------------------------------------------------
  13       contains
  14 !-----------------------------------------------------------------------------
  15 ! lagrangian_lesyng.F
  16 !-----------------------------------------------------------------------------
  17       subroutine lagrangian
  18 !-------------------------------------------------------------------------
  19 !  This subroutine contains the total lagrangain from which the accelerations
  20 !  are obtained.  For numerical gradient checking, the derivetive of the
  21 !  lagrangian in the velocities and coordinates are calculated seperately
  22 !-------------------------------------------------------------------------
  23 !       implicit real*8 (a-h,o-z)
  24 !       include 'DIMENSIONS'
  25       use comm_cipiszcze
  26       use energy_data
  27       use geometry_data, only: nres
  28       use control_data    !el, only: mucadyn,lmuca
  29 #ifdef MPI
  30        include 'mpif.h'
  31       real(kind=8) :: time00
  32 #endif
  33 !       include 'COMMON.VAR'
  34 !       include 'COMMON.CHAIN'
  35 !       include 'COMMON.DERIV'
  36 !       include 'COMMON.GEO'
  37 !       include 'COMMON.LOCAL'
  38 !       include 'COMMON.INTERACT'
  39 !       include 'COMMON.MD'
  40 !       include 'COMMON.IOUNITS'
  41 !       include 'COMMON.CONTROL'
  42 !       include 'COMMON.MUCA'
  43 !      include 'COMMON.TIME1'
  44        integer ::i,j,ind,itime,mnum
  45        real(kind=8) :: zapas(6*nres) !,muca_factor      !maxres6=6*maxres
  46        real(kind=8) :: rs(dimen),xsolv(dimen)
  47 #ifdef CHECK5DSOL
  48        real(kind=8) :: rscheck(dimen),rsold(dimen)
  49 #endif
  50        logical :: lprn = .false.
  51 !el       common /cipiszcze/ itime
  52        itime = itt_comm
  53
  54 #ifdef TIMING
  55        time00=MPI_Wtime()
  56 #endif
  57 #ifdef FIVEDIAG
  58       if (lprn) then
  59         write (iout,*) "Potential forces backbone"
  60         do i=nnt,nct
  61           write (iout,'(i5,3e15.5,5x,3e15.5)')i,(-gcart(j,i),j=1,3)
  62         enddo
  63         write (iout,*) "Potential forces sidechain"
  64         do i=nnt,nct
  65           mnum=molnum(i)
  66           if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1.and.mnum.eq.5)&
  67             write (iout,'(i5,3e15.5,5x,3e15.5)') i,(-gxcart(j,i),j=1,3)
  68         enddo
  69       endif
  70        do j=1,3
  71          ind=1
  72          do i=nnt,nct
  73            mnum=molnum(i)
  74            if (itype(i,1).eq.10 .or. itype(i,1).eq.ntyp1 .or. mnum.eq.5)then
  75             rs(ind)=-gcart(j,i)-gxcart(j,i)
  76             ind=ind+1
  77            else
  78             rs(ind)=-gcart(j,i)
  79             rs(ind+1)=-gxcart(j,i)
  80             ind=ind+2
  81            end if
  82          enddo
  83 #ifdef CHECK5DSOL
  84          rsold=rs
  85 #endif
  86          if (lprn) then
  87            write(iout,*) "RHS of the 5-diag equations system"
  88            do i=1,dimen
  89              write(iout,*) i,rs(i)
  90            enddo
  91          endif
  92
  93          call FDISYS (dimen,DM,DU1,DU2,rs,xsolv)
  94          if (lprn) then
  95            write (iout,*) "Solution of the 5-diagonal equations system"
  96            do i=1,dimen
  97              write (iout,'(i5,f10.5)') i,xsolv(i)
  98            enddo
  99          endif
 100 #ifdef CHECK5DSOL
 101 ! Check the solution
 102          rscheck(1)=DMorig(1)*xsolv(1)+DU1orig(1)*xsolv(2)+&
 103            DU2orig(1)*xsolv(3)
 104          rscheck(2)=DU1orig(1)*xsolv(1)+DMorig(2)*xsolv(2)+&
 105            DU1orig(2)*xsolv(3)+DU2orig(2)*xsolv(4)
 106
 107          do i=3,dimen-2
 108           rscheck(i)=DU2orig(i-2)*xsolv(i-2)+DU1orig(i-1)*&
 109             xsolv(i-1)+DMorig(i)*xsolv(i)+DU1orig(i)*&
 110              xsolv(i+1)+DU2orig(i)*xsolv(i+2)
 111          enddo
 112        rscheck(dimen-1)=DU2orig(dimen-3)*xsolv(dimen-3)+&
 113          DU1orig(dimen-2)*xsolv(dimen-2)+DMorig(dimen-1)*&
 114           xsolv(dimen-1)+DU1orig(dimen-1)*&
 115            xsolv(dimen)
 116        rscheck(dimen)=DU2orig(dimen-2)*xsolv(dimen-2)+DU1orig(dimen-1)*&
 117           xsolv(dimen-1)+DMorig(dimen)*xsolv(dimen)
 118
 119          do i=1,dimen
 120             write(iout,*) "i",i,"rsold",rsold(i),"rscheck",rscheck(i),&
 121             "ratio",rscheck(i)/rsold(i)
 122            enddo
 123 ! end check
 124 #endif
 125          ind=1
 126          do i=nnt,nct
 127           mnum=molnum(i)
 128           if (itype(i,1).eq.10 .or. itype(i,mnum).eq.ntyp1_molec(mnum))then
 129            d_a(j,i)=xsolv(ind)
 130            ind=ind+1
 131           else
 132            d_a(j,i)=xsolv(ind)
 133            d_a(j,i+nres)=xsolv(ind+1)
 134           ind=ind+2
 135           end if
 136          enddo
 137        enddo
 138        if (lprn) then
 139        do i=nnt,nct
 140         write (iout,'(i3,3f10.5)') i,(d_a(j,i),j=1,3)
 141        enddo
 142        do i=nnt,nct
 143         write (iout,'(i3,3f10.5)') i,(d_a(j,i+nres),j=1,3)
 144        enddo
 145        endif
 146        do j=1,3
 147          d_a(j,0)=d_a(j,nnt)
 148        enddo
 149        do i=nnt,nct
 150           mnum=molnum(i)
 151 !         if (itype(i,1).eq.10 .or. itype(i,1).eq.ntyp1) then
 152           if (itype(i,1).eq.10 .or. itype(i,mnum).eq.ntyp1_molec(mnum))then
 153            do j=1,3
 154              d_a(j,i)=d_a(j,i+1)-d_a(j,i)
 155            enddo
 156          else
 157            do j=1,3
 158              d_a(j,i+nres)=d_a(j,i+nres)-d_a(j,i)
 159              d_a(j,i)=d_a(j,i+1)-d_a(j,i)
 160            enddo
 161
 162
 163          end if
 164        enddo
 165
 166       if (lprn) then
 167         write(iout,*) 'acceleration 3D FIVEDIAG'
 168         write (iout,'(i3,3f10.5,3x,3f10.5)') 0,(d_a(j,0),j=1,3)
 169         do i=nnt,nct-1
 170          write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_a(j,i),j=1,3)
 171         enddo
 172         do i=nnt,nct
 173          write (iout,'(i3,3f10.5,3x,3f10.5)') &
 174            i+nres,(d_a(j,i+nres),j=1,3)
 175         enddo
 176       endif
 177 #else
 178 ! Old procedure
 179        do j=1,3
 180          zapas(j)=-gcart(j,0)
 181        enddo
 182       ind=3
 183       if (lprn) then
 184         write (iout,*) "Potential forces backbone"
 185       endif
 186       do i=nnt,nct-1
 187         if (lprn) write (iout,'(i5,3e15.5,5x,3e15.5)') &
 188           i,(-gcart(j,i),j=1,3)
 189         do j=1,3
 190           ind=ind+1
 191           zapas(ind)=-gcart(j,i)
 192         enddo
 193       enddo
 194       if (lprn) write (iout,*) "Potential forces sidechain"
 195       do i=nnt,nct
 196           mnum=molnum(i)
 197         if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
 198           .and.mnum.ne.5) then
 199           if (lprn) write (iout,'(i5,3e15.5,5x,3e15.5)') &
 200              i,(-gxcart(j,i),j=1,3)
 201           do j=1,3
 202             ind=ind+1
 203             zapas(ind)=-gxcart(j,i)
 204           enddo
 205         endif
 206       enddo
 207
 208       call ginv_mult(zapas,d_a_work)
 209
 210       do j=1,3
 211         d_a(j,0)=d_a_work(j)
 212       enddo
 213       ind=3
 214       do i=nnt,nct-1
 215         do j=1,3
 216           ind=ind+1
 217           d_a(j,i)=d_a_work(ind)
 218         enddo
 219       enddo
 220       do i=nnt,nct
 221        mnum=molnum(i)
 222 !        if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
 223          if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
 224           .and.mnum.ne.5) then
 225           do j=1,3
 226             ind=ind+1
 227             d_a(j,i+nres)=d_a_work(ind)
 228           enddo
 229         endif
 230       enddo
 231
 232 #endif
 233       if(lmuca) then
 234        imtime=imtime+1
 235        if(mucadyn.gt.0) call muca_update(potE)
 236        factor=muca_factor(potE)*t_bath*Rb
 237
 238 !d       print *,'lmuca ',factor,potE
 239        do j=1,3
 240           d_a(j,0)=d_a(j,0)*factor
 241        enddo
 242        do i=nnt,nct-1
 243          do j=1,3
 244           d_a(j,i)=d_a(j,i)*factor
 245          enddo
 246        enddo
 247        do i=nnt,nct
 248          do j=1,3
 249           d_a(j,i+nres)=d_a(j,i+nres)*factor
 250          enddo
 251        enddo
 252
 253       endif
 254
 255       if (lprn) then
 256         write(iout,*) 'acceleration 3D'
 257         write (iout,'(i3,3f10.5,3x,3f10.5)') 0,(d_a(j,0),j=1,3)
 258         do i=nnt,nct-1
 259          write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_a(j,i),j=1,3)
 260         enddo
 261         do i=nnt,nct
 262          write (iout,'(i3,3f10.5,3x,3f10.5)') &
 263            i+nres,(d_a(j,i+nres),j=1,3)
 264         enddo
 265       endif
 266 #ifdef TIMING
 267       time_lagrangian=time_lagrangian+MPI_Wtime()-time00
 268 #endif
 269       return
 270       end subroutine lagrangian
 271 !-----------------------------------------------------------------------------
 272       subroutine setup_MD_matrices
 273
 274       use geometry_data, only: nres,nside
 275       use control_data
 276       use MPI_data
 277       use energy_data
 278       use geometry, only:int_bounds
 279       use md_calc
 280 !      implicit real*8 (a-h,o-z)
 281 !      include 'DIMENSIONS'
 282 #ifdef MPI
 283       include 'mpif.h'
 284       integer :: ierror
 285       real(kind=8) :: time00
 286       real(kind=8) ,allocatable, dimension(:)  :: DDM,DDU1,DDU2
 287 #endif
 288 !      include 'COMMON.SETUP'
 289 !      include 'COMMON.VAR'
 290 !      include 'COMMON.CHAIN'
 291 !      include 'COMMON.DERIV'
 292 !      include 'COMMON.GEO'
 293 !      include 'COMMON.LOCAL'
 294 !      include 'COMMON.INTERACT'
 295 !      include 'COMMON.MD'
 296 !#ifndef LANG0
 297 !      include 'COMMON.LANGEVIN'
 298 !#else
 299 !      include 'COMMON.LANGEVIN.lang0'
 300 !#endif
 301 !      include 'COMMON.IOUNITS'
 302 !      include 'COMMON.TIME1'
 303       logical :: lprn = .false.
 304       logical :: osob
 305 #ifndef FIVEDIAG
 306       real(kind=8),allocatable,dimension(:,:) :: Bmat,matmult
 307 #endif
 308       real(kind=8) :: dtdi
 309       real(kind=8),dimension(2*nres) :: massvec,sqreig  !(maxres2) maxres2=2*maxres
 310       real(kind=8) :: relfeh,eps1,eps2
 311 !el      real(kind=8),dimension(:),allocatable :: Ghalf
 312 !el      real(kind=8),dimension(2*nres*(2*nres+1)/2) :: Ghalf   !(mmaxres2) (mmaxres2=(maxres2*(maxres2+1)/2))
 313 !el      real(kind=8),dimension(2*nres,2*nres) :: Gcopy !(maxres2,maxres2)
 314 !el      real(kind=8),dimension(:,:),allocatable :: Gcopy
 315       real(kind=8),dimension(8*6*nres) :: work  !(8*maxres6)
 316       integer,dimension(6*nres) :: iwork        !(maxres6) maxres6=6*maxres
 317 !el      common /przechowalnia/ Gcopy,Ghalf
 318       real(kind=8) :: coeff,mscab
 319       integer :: i,j,ind,ind1,k,l,ii,jj,m,m1,ii1,iti,nres2,ierr,nind,mark
 320       real(kind=8) :: ip4
 321       integer :: iz,mnum
 322       print *,"just entered"
 323       relfeh=1.0d-14
 324       nres2=2*nres
 325       print *,"FIVEDIAG"
 326       write (iout,*) "before FIVEDIAG"
 327 #ifndef FIVEDIAG
 328       write (iout,*) "ALLOCATE"
 329       print *,"ALLOCATE"
 330       if(.not.allocated(Gcopy)) allocate(Gcopy(nres2,nres2)) !(maxres2,maxres2)
 331       if(.not.allocated(Ghalf)) allocate(Ghalf(nres2*(nres2+1)/2)) !mmaxres2=(maxres2*(maxres+1)/2)
 332       if(.not.allocated(Bmat))  allocate(Bmat(nres2,nres2))
 333       if(.not.allocated(matmult)) allocate(matmult(nres2,nres2))
 334 #endif
 335 !
 336 ! Set up the matrix of the (dC,dX)-->(C,X) transformation (A), the
 337 ! inertia matrix (Gmat) and the inverse of the inertia matrix (Ginv)
 338 !
 339 ! Determine the number of degrees of freedom (dimen) and the number of
 340 ! sites (dimen1)
 341       dimen=(nct-nnt+1)+nside
 342       dimen1=(nct-nnt)+(nct-nnt+1)
 343       dimen3=dimen*3
 344       write (iout,*) "nnt",nnt," nct",nct," nside",nside
 345 #ifdef FIVEDIAG
 346 #ifdef CRYST_BOND
 347        ip4=ip/4
 348        DM(1)=mp/4+ip4
 349        if (iabs(itype(nnt)).eq.10) then
 350          DM(1)=DM(1)+msc(10)
 351          ind=2
 352          nind=1
 353        else
 354          DM(1)=DM(1)+isc(iabs(itype(nnt)))
 355          DM(2)=msc(iabs(itype(nnt)))+isc(iabs(itype(nnt)))
 356          ind=3
 357          nind=2
 358        endif
 359        do i=nnt+1,nct-1
 360 !         if (iabs(itype(i,1)).eq.ntyp1) cycle
 361          DM(ind)=2*ip4+mp/2
 362          if (iabs(itype(i,1)).eq.10 .or. iabs(itype(i,1)).eq.ntyp1) then
 363            if (iabs(itype(i,1)).eq.10) DM(ind)=DM(ind)+msc(10)
 364            ind=ind+1
 365          else
 366            DM(ind)=DM(ind)+isc(iabs(itype(i,1)))
 367            DM(ind+1)=msc(iabs(itype(i,1)))+isc(iabs(itype(i,1)))
 368            ind=ind+2
 369          endif
 370        enddo
 371        if (nct.gt.nnt) then
 372        DM(ind)=ip4+mp/4
 373        if (iabs(itype(nct)).eq.10) then
 374          DM(ind)=DM(ind)+msc(10)
 375          nind=ind
 376        else
 377          DM(ind)=DM(ind)+isc(iabs(itype(nct)))
 378          DM(ind+1)=msc(iabs(itype(nct)))+isc(iabs(itype(nct)))
 379          nind=ind+1
 380         endif
 381         endif
 382
 383
 384         ind=1
 385         do i=nnt,nct
 386         mnum=molnum(i)
 387         if (iabs(itype(i,1)).ne.10 .and.iabs(itype((i))).ne.ntyp1 &
 388           .and.mnum.eq.5) then
 389           DU1(ind)=-isc(iabs(itype(i,1)))
 390           DU1(ind+1)=0.0d0
 391           ind=ind+2
 392         else
 393           DU1(ind)=mp/4-ip4
 394           ind=ind+1
 395         endif
 396         enddo
 397
 398        ind=1
 399        do i=nnt,nct-1
 400        mnum=molnum(i)
 401 !        if (iabs(itype(i,1)).eq.ntyp1) cycle
 402         write (iout,*) "i",i," itype",itype(i,1),ntyp1
 403         if (iabs(itype(i,1)).ne.10 .and. &
 404           iabs(itype(i,mnum)).ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
 405          DU2(ind)=mp/4-ip4
 406          DU2(ind+1)=0.0d0
 407          ind=ind+2
 408         else
 409          DU2(ind)=0.0d0
 410          DU2(ind+1)=0.0d0
 411          ind=ind+1
 412         endif
 413        enddo
 414 #else
 415        ip4=ip(1)/4
 416        DM(1)=mp(1)/4+ip4
 417        if (iabs(itype(nnt,1)).eq.10) then
 418          DM(1)=DM(1)+msc(10,1)
 419          ind=2
 420          nind=1
 421        else
 422          DM(1)=DM(1)+isc(iabs(itype(nnt,1)),1)
 423          DM(2)=msc(iabs(itype(nnt,1)),1)+isc(iabs(itype(nnt,1)),1)
 424          ind=3
 425          nind=2
 426        endif
 427        do i=nnt+1,nct-1
 428 !         if (iabs(itype(i,1)).eq.ntyp1) cycle
 429          DM(ind)=2*ip4+mp(1)/2
 430          if (iabs(itype(i,1)).eq.10 .or. iabs(itype(i,1)).eq.ntyp1) then
 431            if (iabs(itype(i,1)).eq.10) DM(ind)=DM(ind)+msc(10,1)
 432            ind=ind+1
 433          else
 434            DM(ind)=DM(ind)+isc(iabs(itype(i,1)),1)
 435            DM(ind+1)=msc(iabs(itype(i,1)),1)+isc(iabs(itype(i,1)),1)
 436            ind=ind+2
 437          endif
 438        enddo
 439        if (nct.gt.nnt) then
 440        DM(ind)=ip4+mp(1)/4
 441        if (iabs(itype(nct,1)).eq.10) then
 442          DM(ind)=DM(ind)+msc(10,1)
 443          nind=ind
 444        else
 445          DM(ind)=DM(ind)+isc(iabs(itype(nct,1)),1)
 446          DM(ind+1)=msc(iabs(itype(nct,1)),1)+isc(iabs(itype(nct,1)),1)
 447          nind=ind+1
 448        endif
 449         endif
 450
 451
 452         ind=1
 453         do i=nnt,nct
 454         mnum=molnum(i)
 455 !       if (iabs(itype(i,1)).ne.10 .and.iabs(itype(i,mnum)).ne.ntyp1 &
 456 !          .and.mnum.eq.5) then
 457        if (iabs(itype(i,1)).ne.10 .and. &
 458           iabs(itype(i,mnum)).ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
 459           DU1(ind)=-isc(iabs(itype(i,1)),1)
 460           DU1(ind+1)=0.0d0
 461          ind=ind+2
 462        else
 463          DU1(ind)=mp(1)/4-ip4
 464          ind=ind+1
 465        endif
 466        enddo
 467
 468        ind=1
 469        do i=nnt,nct-1
 470        mnum=molnum(i)
 471 !        if (iabs(itype(i,1)).eq.ntyp1) cycle
 472         write (iout,*) "i",i," itype",itype(i,1),ntyp1
 473        if (iabs(itype(i,1)).ne.10 .and. &
 474           iabs(itype(i,mnum)).ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
 475          DU2(ind)=mp(1)/4-ip4
 476          DU2(ind+1)=0.0d0
 477          ind=ind+2
 478        else
 479          DU2(ind)=0.0d0
 480         DU2(ind+1)=0.0d0
 481         ind=ind+1
 482        endif
 483        enddo
 484 #endif
 485        DMorig=DM
 486        DU1orig=DU1
 487        DU2orig=DU2
 488        write (iout,*) "nind",nind," dimen",dimen
 489        if (nind.ne.dimen) then
 490          write (iout,*) "ERROR, dimensions differ"
 491 #ifdef MPI
 492          call MPI_Finalize(ierr)
 493 #endif
 494          stop
 495        endif
 496      write (iout,*) "The upper part of the five-diagonal inertia matrix"
 497        do i=1,dimen
 498          if (i.lt.dimen-1) then
 499            write (iout,'(i3,3f10.5)') i,DM(i),DU1(i),DU2(i)
 500          else if (i.eq.dimen-1) then
 501            write (iout,'(i3,3f10.5)') i,DM(i),DU1(i)
 502          else
 503            write (iout,'(i3,3f10.5)') i,DM(i)
 504          endif
 505        enddo
 506
 507         call FDISYP (dimen, DM, DU1, DU2, MARK)
 508
 509         if (mark.eq.-1) then
 510      write (iout,*) "ERROR: the inertia matrix is not positive definite"
 511 #ifdef MPI
 512          call MPI_Finalize(ierr)
 513 #endif
 514          stop
 515         else if (mark.eq.0) then
 516      write (iout,*) "ERROR: the inertia matrix is singular"
 517 #ifdef MPI
 518          call MPI_Finalize(ierr)
 519 #endif
 520         else if (mark.eq.1) then
 521           write (iout,*) "The transformed inertia matrix"
 522           do i=1,dimen
 523             if (i.lt.dimen-1) then
 524               write (iout,'(i3,3f10.5)') i,DM(i),DU1(i),DU2(i)
 525             else if (i.eq.dimen-1) then
 526               write (iout,'(i3,3f10.5)') i,DM(i),DU1(i)
 527             else
 528               write (iout,'(i3,3f10.5)') i,DM(i)
 529             endif
 530           enddo
 531         endif
 532 ! Diagonalization of the pentadiagonal matrix
 533         allocate(DDU1(2*nres))
 534         allocate(DDU2(2*nres))
 535         allocate(DDM(2*nres))
 536         do i=1,dimen-1
 537           DDU1(i+1)=DU1orig(i)
 538         enddo
 539         do i=1,dimen-2
 540           DDU2(i+2)=DU2orig(i)
 541         enddo
 542         DDM=DMorig
 543         call quindibisect2(DDM,DDU1,DDU2,dimen,1,dimen,eps1,relfeh,eps2,iz,geigen)
 544         if (lprn) then
 545           write (iout,*) &
 546            "Eigenvalues of the five-diagonal inertia matrix"
 547           do i=1,dimen
 548             write (iout,'(i5,f10.5)') i,geigen(i)
 549           enddo
 550         endif
 551        if (allocated(DDU1)) deallocate(DDU1)
 552        if (allocated(DDU2)) deallocate(DDU2)
 553        if (allocated(DDM)) deallocate(DDM)
 554 #else
 555 ! Old Gmatrix
 556 #ifdef MPI
 557       if (nfgtasks.gt.1) then
 558       time00=MPI_Wtime()
 559       call MPI_Bcast(5,1,MPI_INTEGER,king,FG_COMM,IERROR)
 560       time_Bcast=time_Bcast+MPI_Wtime()-time00
 561       call int_bounds(dimen,igmult_start,igmult_end)
 562       igmult_start=igmult_start-1
 563       call MPI_Allgather(3*igmult_start,1,MPI_INTEGER,&
 564           ng_start(0),1,MPI_INTEGER,FG_COMM,IERROR)
 565       my_ng_count=igmult_end-igmult_start
 566       call MPI_Allgather(3*my_ng_count,1,MPI_INTEGER,ng_counts(0),1,&
 567           MPI_INTEGER,FG_COMM,IERROR)
 568       write (iout,*) 'Processor:',fg_rank,' CG group',kolor,&
 569        ' absolute rank',myrank,' igmult_start',igmult_start,&
 570        ' igmult_end',igmult_end,' count',my_ng_count
 571       write (iout,*) "ng_start",(ng_start(i),i=0,nfgtasks-1)
 572       write (iout,*) "ng_counts",(ng_counts(i),i=0,nfgtasks-1)
 573       call flush(iout)
 574       else
 575 #endif
 576       igmult_start=1
 577       igmult_end=dimen
 578       my_ng_count=dimen
 579 #ifdef MPI
 580       endif
 581 #endif
 582 !      write (iout,*) "dimen",dimen," dimen1",dimen1," dimen3",dimen3
 583 !  Zeroing out A and fricmat
 584       do i=1,dimen
 585         do j=1,dimen
 586           A(i,j)=0.0D0
 587         enddo
 588       enddo
 589 !  Diagonal elements of the dC part of A and the respective friction coefficients
 590       ind=1
 591       ind1=0
 592 !      print *,"TUTUTUT?!",nnt,nct-1
 593       do i=nnt,nct-1
 594         mnum=molnum(i)
 595         ind=ind+1
 596         ind1=ind1+1
 597         coeff=0.25d0*IP(mnum)
 598         if (mnum.eq.5) mp(mnum)=msc(itype(i,mnum),mnum)
 599         print *,i,coeff,mp(mnum)
 600         massvec(ind1)=mp(mnum)
 601         Gmat(ind,ind)=coeff
 602 !        print *,"i",mp(mnum)
 603         A(ind1,ind)=0.5d0
 604       enddo
 605
 606 !  Off-diagonal elements of the dC part of A
 607       k=3
 608       do i=1,nct-nnt
 609         do j=1,i
 610           A(i,j)=1.0d0
 611         enddo
 612       enddo
 613 !  Diagonal elements of the dX part of A and the respective friction coefficients
 614       m=nct-nnt
 615       m1=nct-nnt+1
 616       ind=0
 617       ind1=0
 618       do i=1,2
 619       msc(ntyp1_molec(i),i)=1.0d0
 620       enddo
 621       do i=nnt,nct
 622         ind=ind+1
 623         ii = ind+m
 624         mnum=molnum(i)
 625         iti=itype(i,mnum)
 626         if (mnum.eq.5) then
 627         mscab=0.0
 628         else
 629         mscab=msc(iabs(iti),mnum)
 630         endif
 631         massvec(ii)=mscab
 632
 633         if (iti.ne.10 .and. iti.ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
 634           ind1=ind1+1
 635           ii1= ind1+m1
 636           A(ii,ii1)=1.0d0
 637           Gmat(ii1,ii1)=ISC(iabs(iti),mnum)
 638         endif
 639       enddo
 640 !  Off-diagonal elements of the dX part of A
 641       ind=0
 642       k=nct-nnt
 643       do i=nnt,nct
 644         iti=itype(i,1)
 645         ind=ind+1
 646         do j=nnt,i
 647           ii = ind
 648           jj = j-nnt+1
 649           A(k+ii,jj)=1.0d0
 650         enddo
 651       enddo
 652       if (lprn) then
 653         write (iout,*)
 654         write (iout,*) "Vector massvec"
 655         do i=1,dimen1
 656           write (iout,*) i,massvec(i)
 657         enddo
 658         write (iout,'(//a)') "A"
 659         call matout(dimen,dimen1,nres2,nres2,A)
 660       endif
 661
 662 ! Calculate the G matrix (store in Gmat)
 663       do k=1,dimen
 664        do i=1,dimen
 665          dtdi=0.0d0
 666          do j=1,dimen1
 667            dtdi=dtdi+A(j,k)*A(j,i)*massvec(j)
 668          enddo
 669          Gmat(k,i)=Gmat(k,i)+dtdi
 670        enddo
 671       enddo
 672
 673       if (lprn) then
 674         write (iout,'(//a)') "Gmat"
 675         call matout(dimen,dimen,nres2,nres2,Gmat)
 676       endif
 677       do i=1,dimen
 678         do j=1,dimen
 679           Ginv(i,j)=0.0d0
 680           Gcopy(i,j)=Gmat(i,j)
 681         enddo
 682         Ginv(i,i)=1.0d0
 683       enddo
 684 ! Invert the G matrix
 685       call MATINVERT(dimen,nres2,Gcopy,Ginv,osob)
 686       if (lprn) then
 687         write (iout,'(//a)') "Ginv"
 688         call matout(dimen,dimen,nres2,nres2,Ginv)
 689       endif
 690
 691       Bmat=0.0d0
 692       Bmat(1,1)=1.0d0
 693       j=2
 694       do i=nnt,nct
 695         mnum=molnum(i)
 696         if ((itype(i,1).eq.10).or.(itype(i,mnum).eq.ntyp1_molec(mnum))&
 697           .or.(mnum.eq.5)) then
 698           Bmat(i-nnt+2,j-1)=-1
 699           Bmat(i-nnt+2,j)=1
 700           j=j+1
 701         else
 702           if (i.lt.nct) then
 703             Bmat(i-nnt+2,j-1)=-1
 704             Bmat(i-nnt+2,j+1)=1
 705             Bmat(i-nnt+1+(nct-nnt)+1,j-1)=-1
 706             Bmat(i-nnt+1+(nct-nnt)+1,j)=1
 707             j=j+2
 708           else
 709             Bmat(i-nnt+1+(nct-nnt)+1,j-1)=-1
 710             Bmat(i-nnt+1+(nct-nnt)+1,j)=1
 711           endif
 712         endif
 713       enddo
 714       write (iout,*) "j",j," dimen",dimen
 715       if (lprn) then
 716         write (iout,'(//a)') "Bmat"
 717         call matout(dimen,dimen,nres2,nres2,Bmat)
 718       endif
 719       Gcopy=0.0d0
 720       write(iout,*) "before Gcopy",dimen,nres*2
 721 #ifdef TESTFIVEDIAG
 722       do i=1,dimen
 723         do j=1,dimen
 724 !            write (iout,*) "myij",i,j
 725             do k=1,dimen
 726                do l=1,dimen
 727 !                 write(iout,*) "i,j,k,l",i,j,k,l
 728                  Gcopy(i,j)=Gcopy(i,j)+Bmat(k,i)*Gmat(k,l)*Bmat(l,j)
 729                enddo
 730             enddo
 731         enddo
 732       enddo
 733 #endif
 734       if (lprn) then
 735         write (iout,'(//a)') "Gmat-transformed"
 736         call matout(dimen,dimen,nres2,nres2,Gcopy)
 737       endif
 738 #ifdef MPI
 739       if (nfgtasks.gt.1) then
 740         myginv_ng_count=nres2*my_ng_count
 741         call MPI_Allgather(nres2*igmult_start,1,MPI_INTEGER,&
 742           nginv_start(0),1,MPI_INTEGER,FG_COMM,IERROR)
 743         call MPI_Allgather(myginv_ng_count,1,MPI_INTEGER,&
 744           nginv_counts(0),1,MPI_INTEGER,FG_COMM,IERROR)
 745         write (iout,*) "nginv_start",(nginv_start(i),i=0,nfgtasks-1)
 746         write (iout,*) "nginv_counts",(nginv_counts(i),i=0,nfgtasks-1)
 747         call flush(iout)
 748 !        call MPI_Scatterv(ginv(1,1),nginv_counts(0),
 749 !     &    nginv_start(0),MPI_DOUBLE_PRECISION,ginv,
 750 !     &    myginv_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
 751 !        call MPI_Barrier(FG_COMM,IERR)
 752         time00=MPI_Wtime()
 753         call MPI_Scatterv(ginv(1,1),nginv_counts(0),&
 754           nginv_start(0),MPI_DOUBLE_PRECISION,gcopy(1,1),&
 755           myginv_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
 756 #ifdef TIMING
 757         time_scatter_ginv=time_scatter_ginv+MPI_Wtime()-time00
 758 #endif
 759         do i=1,dimen
 760           do j=1,2*my_ng_count
 761             ginv(j,i)=gcopy(i,j)
 762           enddo
 763         enddo
 764 !        write (iout,*) "Master's chunk of ginv"
 765 !        call MATOUT2(my_ng_count,dimen,maxres2,maxres2,ginv)
 766       endif
 767 #endif
 768       if (osob) then
 769         write (iout,*) "The G matrix is singular."
 770         stop
 771       endif
 772 ! Compute G**(-1/2) and G**(1/2)
 773       ind=0
 774       do i=1,dimen
 775         do j=1,i
 776           ind=ind+1
 777           Ghalf(ind)=Gmat(i,j)
 778         enddo
 779       enddo
 780       call gldiag(nres2,dimen,dimen,Ghalf,work,Geigen,Gvec,&
 781         ierr,iwork)
 782       if (lprn) then
 783         write (iout,'(//a)') &
 784          "Eigenvectors and eigenvalues of the G matrix"
 785         call eigout(dimen,dimen,nres2,nres2,Gvec,Geigen)
 786       endif
 787       do i=1,dimen
 788         sqreig(i)=dsqrt(Geigen(i))
 789       enddo
 790       do i=1,dimen
 791         do j=1,dimen
 792           Gsqrp(i,j)=0.0d0
 793           Gsqrm(i,j)=0.0d0
 794           Gcopy(i,j)=0.0d0
 795           do k=1,dimen
 796             Gsqrp(i,j)=Gsqrp(i,j)+Gvec(i,k)*Gvec(j,k)*sqreig(k)
 797             Gsqrm(i,j)=Gsqrm(i,j)+Gvec(i,k)*Gvec(j,k)/sqreig(k)
 798             Gcopy(i,j)=Gcopy(i,j)+Gvec(i,k)*Gvec(j,k)*Geigen(k)
 799           enddo
 800         enddo
 801       enddo
 802       if (lprn) then
 803         write (iout,*) "Comparison of original and restored G"
 804         do i=1,dimen
 805           do j=1,dimen
 806             write (iout,'(2i5,5f10.5)') i,j,Gmat(i,j),Gcopy(i,j),&
 807               Gmat(i,j)-Gcopy(i,j),Gsqrp(i,j),Gsqrm(i,j)
 808           enddo
 809         enddo
 810       endif
 811       if (allocated(Gcopy)) deallocate(Gcopy)
 812 #endif
 813 !write(iout,*) "end setup_MD_matr"
 814       return
 815       end subroutine setup_MD_matrices
 816 !-----------------------------------------------------------------------------
 817       subroutine EIGOUT(NC,NR,LM2,LM3,A,B)
 818
 819 !      implicit real*8 (a-h,o-z)
 820 !      include 'DIMENSIONS'
 821 !      include 'COMMON.IOUNITS'
 822       integer :: LM2,LM3,NC,NR,KA,KC,KB,I,J,N
 823       real(kind=8) :: A(LM2,LM3),B(LM2)
 824       KA=1
 825       KC=6
 826     1 KB=MIN0(KC,NC)
 827       WRITE(IOUT,600) (I,I=KA,KB)
 828       WRITE(IOUT,601) (B(I),I=KA,KB)
 829       WRITE(IOUT,602)
 830     2 N=0
 831       DO 3  I=1,NR
 832       WRITE(IOUT,603) I,(A(I,J),J=KA,KB)
 833       N=N+1
 834       IF(N.LT.10) GO TO 3
 835       WRITE(IOUT,602)
 836       N=0
 837     3 CONTINUE
 838     4 IF (KB.EQ.NC) RETURN
 839       KA=KC+1
 840       KC=KC+6
 841       GO TO 1
 842   600 FORMAT (// 9H ROOT NO.,I4,9I11)
 843   601 FORMAT (/5X,10(1PE11.4))
 844   602 FORMAT (2H  )
 845   603 FORMAT (I5,10F11.5)
 846   604 FORMAT (1H1)
 847       end subroutine EIGOUT
 848 !-----------------------------------------------------------------------------
 849       subroutine MATOUT(NC,NR,LM2,LM3,A)
 850
 851 !      implicit real*8 (a-h,o-z)
 852 !      include 'DIMENSIONS'
 853 !      include 'COMMON.IOUNITS'
 854       integer :: LM2,LM3,NC,NR,KA,KC,KB,I,J,N
 855       real(kind=8) :: A(LM2,LM3)
 856       KA=1
 857       KC=6
 858     1 KB=MIN0(KC,NC)
 859       WRITE(IOUT,600) (I,I=KA,KB)
 860       WRITE(IOUT,602)
 861     2 N=0
 862       DO 3  I=1,NR
 863       WRITE(IOUT,603) I,(A(I,J),J=KA,KB)
 864       N=N+1
 865       IF(N.LT.10) GO TO 3
 866       WRITE(IOUT,602)
 867       N=0
 868     3 CONTINUE
 869     4 IF (KB.EQ.NC) RETURN
 870       KA=KC+1
 871       KC=KC+6
 872       GO TO 1
 873   600 FORMAT (//5x,9I11)
 874   602 FORMAT (2H  )
 875   603 FORMAT (I5,10F11.3)
 876   604 FORMAT (1H1)
 877       end subroutine MATOUT
 878 !-----------------------------------------------------------------------------
 879       subroutine MATOUT1(NC,NR,LM2,LM3,A)
 880
 881 !      implicit real*8 (a-h,o-z)
 882 !      include 'DIMENSIONS'
 883 !      include 'COMMON.IOUNITS'
 884       integer :: LM2,LM3,NC,NR,KA,KC,KB,I,J,N
 885       real(kind=8) :: A(LM2,LM3)
 886       KA=1
 887       KC=21
 888     1 KB=MIN0(KC,NC)
 889       WRITE(IOUT,600) (I,I=KA,KB)
 890       WRITE(IOUT,602)
 891     2 N=0
 892       DO 3  I=1,NR
 893       WRITE(IOUT,603) I,(A(I,J),J=KA,KB)
 894       N=N+1
 895       IF(N.LT.3) GO TO 3
 896       WRITE(IOUT,602)
 897       N=0
 898     3 CONTINUE
 899     4 IF (KB.EQ.NC) RETURN
 900       KA=KC+1
 901       KC=KC+21
 902       GO TO 1
 903   600 FORMAT (//5x,7(3I5,2x))
 904   602 FORMAT (2H  )
 905   603 FORMAT (I5,7(3F5.1,2x))
 906   604 FORMAT (1H1)
 907       end subroutine MATOUT1
 908 !-----------------------------------------------------------------------------
 909       subroutine MATOUT2(NC,NR,LM2,LM3,A)
 910
 911 !      implicit real*8 (a-h,o-z)
 912 !      include 'DIMENSIONS'
 913 !      include 'COMMON.IOUNITS'
 914       integer :: I,J,KA,KC,KB,N
 915       integer :: LM2,LM3,NC,NR
 916       real(kind=8) :: A(LM2,LM3)
 917       KA=1
 918       KC=12
 919     1 KB=MIN0(KC,NC)
 920       WRITE(IOUT,600) (I,I=KA,KB)
 921       WRITE(IOUT,602)
 922     2 N=0
 923       DO 3  I=1,NR
 924       WRITE(IOUT,603) I,(A(I,J),J=KA,KB)
 925       N=N+1
 926       IF(N.LT.3) GO TO 3
 927       WRITE(IOUT,602)
 928       N=0
 929     3 CONTINUE
 930     4 IF (KB.EQ.NC) RETURN
 931       KA=KC+1
 932       KC=KC+12
 933       GO TO 1
 934   600 FORMAT (//5x,4(3I9,2x))
 935   602 FORMAT (2H  )
 936   603 FORMAT (I5,4(3F9.3,2x))
 937   604 FORMAT (1H1)
 938       end subroutine MATOUT2
 939 !-----------------------------------------------------------------------------
 940       subroutine ginv_mult(z,d_a_tmp)
 941
 942       use geometry_data, only: nres
 943       use control_data
 944       use MPI_data
 945 !      implicit real*8 (a-h,o-z)
 946 !      include 'DIMENSIONS'
 947 #ifdef MPI
 948       include 'mpif.h'
 949       integer :: ierr,ierror
 950 #endif
 951 !      include 'COMMON.SETUP'
 952 !      include 'COMMON.TIME1'
 953 !      include 'COMMON.MD'
 954       real(kind=8),dimension(dimen3) :: z,z1,d_a_tmp
 955       real(kind=8),dimension(6*nres) :: temp    !(maxres6) maxres6=6*maxres
 956       real(kind=8) :: time00,time01
 957       integer :: i,j,k,ind
 958 #ifdef MPI
 959       if (nfgtasks.gt.1) then
 960         if (fg_rank.eq.0) then
 961 ! The matching BROADCAST for fg processors is called in ERGASTULUM
 962           time00=MPI_Wtime()
 963           call MPI_Bcast(4,1,MPI_INTEGER,king,FG_COMM,IERROR)
 964           time_Bcast=time_Bcast+MPI_Wtime()-time00
 965 !          print *,"Processor",myrank," BROADCAST iorder in GINV_MULT"
 966         endif
 967 !        write (2,*) "time00",time00
 968 !        write (2,*) "Before Scatterv"
 969 !        call flush(2)
 970 !        write (2,*) "Whole z (for FG master)"
 971 !        do i=1,dimen
 972 !          write (2,*) i,z(i)
 973 !        enddo
 974 !        call MPI_Barrier(FG_COMM,IERROR)
 975         time00=MPI_Wtime()
 976 !elwrite(iout,*) "do tej pory jest OK, MPI_Scatterv w ginv_mult"
 977         call MPI_Scatterv(z,ng_counts(0),ng_start(0),&
 978           MPI_DOUBLE_PRECISION,&
 979           z1,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
 980 !        write (2,*) "My chunk of z"
 981 !        do i=1,3*my_ng_count
 982 !          write (2,*) i,z(i)
 983 !        enddo
 984 !        write (2,*) "After SCATTERV"
 985 !        call flush(2)
 986 !        write (2,*) "MPI_Wtime",MPI_Wtime()
 987         time_scatter=time_scatter+MPI_Wtime()-time00
 988 #ifdef TIMING
 989         time_scatter_ginvmult=time_scatter_ginvmult+MPI_Wtime()-time00
 990 #endif
 991 !        write (2,*) "time_scatter",time_scatter
 992 !        write (2,*) "dimen",dimen," dimen3",dimen3," my_ng_count",
 993 !     &    my_ng_count
 994 !        call flush(2)
 995         time01=MPI_Wtime()
 996         do k=0,2
 997           do i=1,dimen
 998             ind=(i-1)*3+k+1
 999             temp(ind)=0.0d0
1000             do j=1,my_ng_count
1001 !              write (2,*) "k,i,j,ind",k,i,j,ind,(j-1)*3+k+1,
1002 !     &         Ginv(i,j),z((j-1)*3+k+1),
1003 !     &          Ginv(i,j)*z((j-1)*3+k+1)
1004 !              temp(ind)=temp(ind)+Ginv(i,j)*z((j-1)*3+k+1)
1005               temp(ind)=temp(ind)+Ginv(j,i)*z1((j-1)*3+k+1)
1006             enddo
1007           enddo
1008         enddo
1009         time_ginvmult=time_ginvmult+MPI_Wtime()-time01
1010 !        write (2,*) "Before REDUCE"
1011 !        call flush(2)
1012 !        write (2,*) "z before reduce"
1013 !        do i=1,dimen
1014 !          write (2,*) i,temp(i)
1015 !        enddo
1016         time00=MPI_Wtime()
1017         call MPI_Reduce(temp(1),d_a_tmp(1),dimen3,MPI_DOUBLE_PRECISION,&
1018             MPI_SUM,king,FG_COMM,IERR)
1019         time_reduce=time_reduce+MPI_Wtime()-time00
1020 !        write (2,*) "After REDUCE"
1021 !        call flush(2)
1022       else
1023 #endif
1024 #ifdef TIMING
1025         time01=MPI_Wtime()
1026 #endif
1027         do k=0,2
1028           do i=1,dimen
1029             ind=(i-1)*3+k+1
1030             d_a_tmp(ind)=0.0d0
1031             do j=1,dimen
1032 !              write (2,*) "k,i,j,ind",k,i,j,ind,(j-1)*3+k+1
1033 !              call flush(2)
1034 !     &         Ginv(i,j),z((j-1)*3+k+1),
1035 !     &          Ginv(i,j)*z((j-1)*3+k+1)
1036               d_a_tmp(ind)=d_a_tmp(ind) &
1037                                +Ginv(j,i)*z((j-1)*3+k+1)
1038 !              d_a_tmp(ind)=d_a_tmp(ind)
1039 !     &                         +Ginv(i,j)*z((j-1)*3+k+1)
1040             enddo
1041           enddo
1042         enddo
1043 #ifdef TIMING
1044         time_ginvmult=time_ginvmult+MPI_Wtime()-time01
1045 #endif
1046 #ifdef MPI
1047       endif
1048 #endif
1049       return
1050       end subroutine ginv_mult
1051 !-----------------------------------------------------------------------------
1052 #ifdef GINV_MULT
1053       subroutine ginv_mult_test(z,d_a_tmp)
1054
1055 !      include 'DIMENSIONS'
1056 !el      integer :: dimen
1057 !      include 'COMMON.MD'
1058       real(kind=8),dimension(dimen) :: z,d_a_tmp
1059       real(kind=8),dimension(dimen/3) :: ztmp,dtmp
1060       integer :: i,j,k,ind
1061 !      do i=1,dimen
1062 !        d_a_tmp(i)=0.0d0
1063 !        do j=1,dimen
1064 !          d_a_tmp(i)=d_a_tmp(i)+Ginv(i,j)*z(j)
1065 !        enddo
1066 !      enddo
1067 !
1068 !      return
1069
1070 !ibm* unroll(3)
1071       do k=0,2
1072        do j=1,dimen/3
1073         ztmp(j)=z((j-1)*3+k+1)
1074        enddo
1075
1076        call alignx(16,ztmp(1))
1077        call alignx(16,dtmp(1))
1078        call alignx(16,Ginv(1,1))
1079
1080        do i=1,dimen/3
1081         dtmp(i)=0.0d0
1082         do j=1,dimen/3
1083            dtmp(i)=dtmp(i)+Ginv(i,j)*ztmp(j)
1084         enddo
1085        enddo
1086        do i=1,dimen/3
1087         ind=(i-1)*3+k+1
1088         d_a_tmp(ind)=dtmp(i)
1089        enddo
1090       enddo
1091       return
1092       end subroutine ginv_mult_test
1093 #endif
1094 !-----------------------------------------------------------------------------
1095       subroutine fricmat_mult(z,d_a_tmp)
1096
1097       use geometry_data, only: nres
1098       use control_data
1099       use MPI_data
1100 !      include 'DIMENSIONS'
1101 #ifdef MPI
1102       include 'mpif.h'
1103       integer :: IERROR,ierr
1104 #endif
1105 !      include 'COMMON.MD'
1106 !      include 'COMMON.IOUNITS'
1107 !      include 'COMMON.SETUP'
1108 !      include 'COMMON.TIME1'
1109 !#ifndef LANG0
1110 !      include 'COMMON.LANGEVIN'
1111 !#else
1112 !      include 'COMMON.LANGEVIN.lang0'
1113 !#endif
1114       real(kind=8),dimension(dimen3) :: z,z1,d_a_tmp
1115       real(kind=8),dimension(6*nres) :: temp    !(maxres6) maxres6=6*maxres
1116       real(kind=8) :: time00,time01
1117       integer :: i,j,k,ind,nres2
1118       nres2=2*nres
1119 !el      if(.not.allocated(fricmat)) allocate(fricmat(nres2,nres2))
1120
1121 #ifdef MPI
1122       if (nfgtasks.gt.1) then
1123         if (fg_rank.eq.0) then
1124 ! The matching BROADCAST for fg processors is called in ERGASTULUM
1125           time00=MPI_Wtime()
1126           call MPI_Bcast(9,1,MPI_INTEGER,king,FG_COMM,IERROR)
1127           time_Bcast=time_Bcast+MPI_Wtime()-time00
1128 !          print *,"Processor",myrank," BROADCAST iorder in FRICMAT_MULT"
1129         endif
1130 !        call MPI_Barrier(FG_COMM,IERROR)
1131         time00=MPI_Wtime()
1132         call MPI_Scatterv(z,ng_counts(0),ng_start(0),&
1133           MPI_DOUBLE_PRECISION,&
1134           z1,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
1135 !        write (2,*) "My chunk of z"
1136 !        do i=1,3*my_ng_count
1137 !          write (2,*) i,z(i)
1138 !        enddo
1139         time_scatter=time_scatter+MPI_Wtime()-time00
1140 #ifdef TIMING
1141         time_scatter_fmatmult=time_scatter_fmatmult+MPI_Wtime()-time00
1142 #endif
1143         time01=MPI_Wtime()
1144         do k=0,2
1145           do i=1,dimen
1146             ind=(i-1)*3+k+1
1147             temp(ind)=0.0d0
1148             do j=1,my_ng_count
1149               temp(ind)=temp(ind)-fricmat(j,i)*z1((j-1)*3+k+1)
1150             enddo
1151           enddo
1152         enddo
1153         time_fricmatmult=time_fricmatmult+MPI_Wtime()-time01
1154 !        write (2,*) "Before REDUCE"
1155 !        write (2,*) "d_a_tmp before reduce"
1156 !        do i=1,dimen3
1157 !          write (2,*) i,temp(i)
1158 !        enddo
1159 !        call flush(2)
1160         time00=MPI_Wtime()
1161         call MPI_Reduce(temp(1),d_a_tmp(1),dimen3,MPI_DOUBLE_PRECISION,&
1162             MPI_SUM,king,FG_COMM,IERR)
1163         time_reduce=time_reduce+MPI_Wtime()-time00
1164 !        write (2,*) "After REDUCE"
1165 !        call flush(2)
1166       else
1167 #endif
1168 #ifdef TIMING
1169         time01=MPI_Wtime()
1170 #endif
1171         do k=0,2
1172          do i=1,dimen
1173           ind=(i-1)*3+k+1
1174           d_a_tmp(ind)=0.0d0
1175           do j=1,dimen
1176              d_a_tmp(ind)=d_a_tmp(ind) &
1177                                  -fricmat(j,i)*z((j-1)*3+k+1)
1178           enddo
1179          enddo
1180         enddo
1181 #ifdef TIMING
1182         time_fricmatmult=time_fricmatmult+MPI_Wtime()-time01
1183 #endif
1184 #ifdef MPI
1185       endif
1186 #endif
1187 !      write (iout,*) "Vector d_a"
1188 !      do i=1,dimen3
1189 !        write (2,*) i,d_a_tmp(i)
1190 !      enddo
1191       return
1192       end subroutine fricmat_mult
1193 !-----------------------------------------------------------------------------
1194 !-----------------------------------------------------------------------------
1195       end module REMD