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           DU1(ind)=-isc(iabs(itype(i,1)),1)
 458           DU1(ind+1)=0.0d0
 459          ind=ind+2
 460        else
 461          DU1(ind)=mp(1)/4-ip4
 462          ind=ind+1
 463        endif
 464        enddo
 465
 466        ind=1
 467        do i=nnt,nct-1
 468        mnum=molnum(i)
 469 !        if (iabs(itype(i,1)).eq.ntyp1) cycle
 470         write (iout,*) "i",i," itype",itype(i,1),ntyp1
 471        if (iabs(itype(i,1)).ne.10 .and. &
 472           iabs(itype(i,mnum)).ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
 473          DU2(ind)=mp(1)/4-ip4
 474          DU2(ind+1)=0.0d0
 475          ind=ind+2
 476        else
 477          DU2(ind)=0.0d0
 478         DU2(ind+1)=0.0d0
 479         ind=ind+1
 480        endif
 481        enddo
 482 #endif
 483        DMorig=DM
 484        DU1orig=DU1
 485        DU2orig=DU2
 486        write (iout,*) "nind",nind," dimen",dimen
 487        if (nind.ne.dimen) then
 488          write (iout,*) "ERROR, dimensions differ"
 489 #ifdef MPI
 490          call MPI_Finalize(ierr)
 491 #endif
 492          stop
 493        endif
 494      write (iout,*) "The upper part of the five-diagonal inertia matrix"
 495        do i=1,dimen
 496          if (i.lt.dimen-1) then
 497            write (iout,'(i3,3f10.5)') i,DM(i),DU1(i),DU2(i)
 498          else if (i.eq.dimen-1) then
 499            write (iout,'(i3,3f10.5)') i,DM(i),DU1(i)
 500          else
 501            write (iout,'(i3,3f10.5)') i,DM(i)
 502          endif
 503        enddo
 504
 505         call FDISYP (dimen, DM, DU1, DU2, MARK)
 506
 507         if (mark.eq.-1) then
 508      write (iout,*) "ERROR: the inertia matrix is not positive definite"
 509 #ifdef MPI
 510          call MPI_Finalize(ierr)
 511 #endif
 512          stop
 513         else if (mark.eq.0) then
 514      write (iout,*) "ERROR: the inertia matrix is singular"
 515 #ifdef MPI
 516          call MPI_Finalize(ierr)
 517 #endif
 518         else if (mark.eq.1) then
 519           write (iout,*) "The transformed inertia matrix"
 520           do i=1,dimen
 521             if (i.lt.dimen-1) then
 522               write (iout,'(i3,3f10.5)') i,DM(i),DU1(i),DU2(i)
 523             else if (i.eq.dimen-1) then
 524               write (iout,'(i3,3f10.5)') i,DM(i),DU1(i)
 525             else
 526               write (iout,'(i3,3f10.5)') i,DM(i)
 527             endif
 528           enddo
 529         endif
 530 ! Diagonalization of the pentadiagonal matrix
 531         allocate(DDU1(2*nres))
 532         allocate(DDU2(2*nres))
 533         allocate(DDM(2*nres))
 534         do i=1,dimen-1
 535           DDU1(i+1)=DU1orig(i)
 536         enddo
 537         do i=1,dimen-2
 538           DDU2(i+2)=DU2orig(i)
 539         enddo
 540         DDM=DMorig
 541         call quindibisect2(DDM,DDU1,DDU2,dimen,1,dimen,eps1,relfeh,eps2,iz,geigen)
 542         if (lprn) then
 543           write (iout,*) &
 544            "Eigenvalues of the five-diagonal inertia matrix"
 545           do i=1,dimen
 546             write (iout,'(i5,f10.5)') i,geigen(i)
 547           enddo
 548         endif
 549         deallocate(DDU1)
 550         deallocate(DDU2)
 551         deallocate(DDM)
 552 #else
 553 ! Old Gmatrix
 554 #ifdef MPI
 555       if (nfgtasks.gt.1) then
 556       time00=MPI_Wtime()
 557       call MPI_Bcast(5,1,MPI_INTEGER,king,FG_COMM,IERROR)
 558       time_Bcast=time_Bcast+MPI_Wtime()-time00
 559       call int_bounds(dimen,igmult_start,igmult_end)
 560       igmult_start=igmult_start-1
 561       call MPI_Allgather(3*igmult_start,1,MPI_INTEGER,&
 562           ng_start(0),1,MPI_INTEGER,FG_COMM,IERROR)
 563       my_ng_count=igmult_end-igmult_start
 564       call MPI_Allgather(3*my_ng_count,1,MPI_INTEGER,ng_counts(0),1,&
 565           MPI_INTEGER,FG_COMM,IERROR)
 566       write (iout,*) 'Processor:',fg_rank,' CG group',kolor,&
 567        ' absolute rank',myrank,' igmult_start',igmult_start,&
 568        ' igmult_end',igmult_end,' count',my_ng_count
 569       write (iout,*) "ng_start",(ng_start(i),i=0,nfgtasks-1)
 570       write (iout,*) "ng_counts",(ng_counts(i),i=0,nfgtasks-1)
 571       call flush(iout)
 572       else
 573 #endif
 574       igmult_start=1
 575       igmult_end=dimen
 576       my_ng_count=dimen
 577 #ifdef MPI
 578       endif
 579 #endif
 580 !      write (iout,*) "dimen",dimen," dimen1",dimen1," dimen3",dimen3
 581 !  Zeroing out A and fricmat
 582       do i=1,dimen
 583         do j=1,dimen
 584           A(i,j)=0.0D0
 585         enddo
 586       enddo
 587 !  Diagonal elements of the dC part of A and the respective friction coefficients
 588       ind=1
 589       ind1=0
 590       print *,"TUTUTUT?!",nnt,nct-1
 591       do i=nnt,nct-1
 592         mnum=molnum(i)
 593         ind=ind+1
 594         ind1=ind1+1
 595         coeff=0.25d0*IP(mnum)
 596         if (mnum.eq.5) mp(mnum)=msc(itype(i,mnum),mnum)
 597         print *,i,coeff,mp(mnum)
 598         massvec(ind1)=mp(mnum)
 599         Gmat(ind,ind)=coeff
 600         print *,"i",mp(mnum)
 601         A(ind1,ind)=0.5d0
 602       enddo
 603
 604 !  Off-diagonal elements of the dC part of A
 605       k=3
 606       do i=1,nct-nnt
 607         do j=1,i
 608           A(i,j)=1.0d0
 609         enddo
 610       enddo
 611 !  Diagonal elements of the dX part of A and the respective friction coefficients
 612       m=nct-nnt
 613       m1=nct-nnt+1
 614       ind=0
 615       ind1=0
 616       do i=1,2
 617       msc(ntyp1_molec(i),i)=1.0d0
 618       enddo
 619       do i=nnt,nct
 620         ind=ind+1
 621         ii = ind+m
 622         mnum=molnum(i)
 623         iti=itype(i,mnum)
 624         if (mnum.eq.5) then
 625         mscab=0.0
 626         else
 627         mscab=msc(iabs(iti),mnum)
 628         endif
 629         massvec(ii)=mscab
 630
 631         if (iti.ne.10 .and. iti.ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
 632           ind1=ind1+1
 633           ii1= ind1+m1
 634           A(ii,ii1)=1.0d0
 635           Gmat(ii1,ii1)=ISC(iabs(iti),mnum)
 636         endif
 637       enddo
 638 !  Off-diagonal elements of the dX part of A
 639       ind=0
 640       k=nct-nnt
 641       do i=nnt,nct
 642         iti=itype(i,1)
 643         ind=ind+1
 644         do j=nnt,i
 645           ii = ind
 646           jj = j-nnt+1
 647           A(k+ii,jj)=1.0d0
 648         enddo
 649       enddo
 650       if (lprn) then
 651         write (iout,*)
 652         write (iout,*) "Vector massvec"
 653         do i=1,dimen1
 654           write (iout,*) i,massvec(i)
 655         enddo
 656         write (iout,'(//a)') "A"
 657         call matout(dimen,dimen1,nres2,nres2,A)
 658       endif
 659
 660 ! Calculate the G matrix (store in Gmat)
 661       do k=1,dimen
 662        do i=1,dimen
 663          dtdi=0.0d0
 664          do j=1,dimen1
 665            dtdi=dtdi+A(j,k)*A(j,i)*massvec(j)
 666          enddo
 667          Gmat(k,i)=Gmat(k,i)+dtdi
 668        enddo
 669       enddo
 670
 671       if (lprn) then
 672         write (iout,'(//a)') "Gmat"
 673         call matout(dimen,dimen,nres2,nres2,Gmat)
 674       endif
 675       do i=1,dimen
 676         do j=1,dimen
 677           Ginv(i,j)=0.0d0
 678           Gcopy(i,j)=Gmat(i,j)
 679         enddo
 680         Ginv(i,i)=1.0d0
 681       enddo
 682 ! Invert the G matrix
 683       call MATINVERT(dimen,nres2,Gcopy,Ginv,osob)
 684       if (lprn) then
 685         write (iout,'(//a)') "Ginv"
 686         call matout(dimen,dimen,nres2,nres2,Ginv)
 687       endif
 688
 689       Bmat=0.0d0
 690       Bmat(1,1)=1.0d0
 691       j=2
 692       do i=nnt,nct
 693         mnum=molnum(i)
 694         if ((itype(i,1).eq.10).or.(itype(i,mnum).eq.ntyp1_molec(mnum))&
 695           .or.(mnum.eq.5)) then
 696           Bmat(i-nnt+2,j-1)=-1
 697           Bmat(i-nnt+2,j)=1
 698           j=j+1
 699         else
 700           if (i.lt.nct) then
 701             Bmat(i-nnt+2,j-1)=-1
 702             Bmat(i-nnt+2,j+1)=1
 703             Bmat(i-nnt+1+(nct-nnt)+1,j-1)=-1
 704             Bmat(i-nnt+1+(nct-nnt)+1,j)=1
 705             j=j+2
 706           else
 707             Bmat(i-nnt+1+(nct-nnt)+1,j-1)=-1
 708             Bmat(i-nnt+1+(nct-nnt)+1,j)=1
 709           endif
 710         endif
 711       enddo
 712       write (iout,*) "j",j," dimen",dimen
 713       if (lprn) then
 714         write (iout,'(//a)') "Bmat"
 715         call matout(dimen,dimen,nres2,nres2,Bmat)
 716       endif
 717       Gcopy=0.0d0
 718       write(iout,*) "before Gcopy",dimen,nres*2
 719 #ifdef TESTFIVEDIAG
 720       do i=1,dimen
 721         do j=1,dimen
 722 !            write (iout,*) "myij",i,j
 723             do k=1,dimen
 724                do l=1,dimen
 725 !                 write(iout,*) "i,j,k,l",i,j,k,l
 726                  Gcopy(i,j)=Gcopy(i,j)+Bmat(k,i)*Gmat(k,l)*Bmat(l,j)
 727                enddo
 728             enddo
 729         enddo
 730       enddo
 731 #endif
 732       if (lprn) then
 733         write (iout,'(//a)') "Gmat-transformed"
 734         call matout(dimen,dimen,nres2,nres2,Gcopy)
 735       endif
 736 #ifdef MPI
 737       if (nfgtasks.gt.1) then
 738         myginv_ng_count=nres2*my_ng_count
 739         call MPI_Allgather(nres2*igmult_start,1,MPI_INTEGER,&
 740           nginv_start(0),1,MPI_INTEGER,FG_COMM,IERROR)
 741         call MPI_Allgather(myginv_ng_count,1,MPI_INTEGER,&
 742           nginv_counts(0),1,MPI_INTEGER,FG_COMM,IERROR)
 743         write (iout,*) "nginv_start",(nginv_start(i),i=0,nfgtasks-1)
 744         write (iout,*) "nginv_counts",(nginv_counts(i),i=0,nfgtasks-1)
 745         call flush(iout)
 746 !        call MPI_Scatterv(ginv(1,1),nginv_counts(0),
 747 !     &    nginv_start(0),MPI_DOUBLE_PRECISION,ginv,
 748 !     &    myginv_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
 749 !        call MPI_Barrier(FG_COMM,IERR)
 750         time00=MPI_Wtime()
 751         call MPI_Scatterv(ginv(1,1),nginv_counts(0),&
 752           nginv_start(0),MPI_DOUBLE_PRECISION,gcopy(1,1),&
 753           myginv_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
 754 #ifdef TIMING
 755         time_scatter_ginv=time_scatter_ginv+MPI_Wtime()-time00
 756 #endif
 757         do i=1,dimen
 758           do j=1,2*my_ng_count
 759             ginv(j,i)=gcopy(i,j)
 760           enddo
 761         enddo
 762 !        write (iout,*) "Master's chunk of ginv"
 763 !        call MATOUT2(my_ng_count,dimen,maxres2,maxres2,ginv)
 764       endif
 765 #endif
 766       if (osob) then
 767         write (iout,*) "The G matrix is singular."
 768         stop
 769       endif
 770 ! Compute G**(-1/2) and G**(1/2)
 771       ind=0
 772       do i=1,dimen
 773         do j=1,i
 774           ind=ind+1
 775           Ghalf(ind)=Gmat(i,j)
 776         enddo
 777       enddo
 778       call gldiag(nres2,dimen,dimen,Ghalf,work,Geigen,Gvec,&
 779         ierr,iwork)
 780       if (lprn) then
 781         write (iout,'(//a)') &
 782          "Eigenvectors and eigenvalues of the G matrix"
 783         call eigout(dimen,dimen,nres2,nres2,Gvec,Geigen)
 784       endif
 785       do i=1,dimen
 786         sqreig(i)=dsqrt(Geigen(i))
 787       enddo
 788       do i=1,dimen
 789         do j=1,dimen
 790           Gsqrp(i,j)=0.0d0
 791           Gsqrm(i,j)=0.0d0
 792           Gcopy(i,j)=0.0d0
 793           do k=1,dimen
 794             Gsqrp(i,j)=Gsqrp(i,j)+Gvec(i,k)*Gvec(j,k)*sqreig(k)
 795             Gsqrm(i,j)=Gsqrm(i,j)+Gvec(i,k)*Gvec(j,k)/sqreig(k)
 796             Gcopy(i,j)=Gcopy(i,j)+Gvec(i,k)*Gvec(j,k)*Geigen(k)
 797           enddo
 798         enddo
 799       enddo
 800       if (lprn) then
 801         write (iout,*) "Comparison of original and restored G"
 802         do i=1,dimen
 803           do j=1,dimen
 804             write (iout,'(2i5,5f10.5)') i,j,Gmat(i,j),Gcopy(i,j),&
 805               Gmat(i,j)-Gcopy(i,j),Gsqrp(i,j),Gsqrm(i,j)
 806           enddo
 807         enddo
 808       endif
 809       deallocate(Gcopy)
 810 #endif
 811       return
 812       end subroutine setup_MD_matrices
 813 !-----------------------------------------------------------------------------
 814       subroutine EIGOUT(NC,NR,LM2,LM3,A,B)
 815
 816 !      implicit real*8 (a-h,o-z)
 817 !      include 'DIMENSIONS'
 818 !      include 'COMMON.IOUNITS'
 819       integer :: LM2,LM3,NC,NR,KA,KC,KB,I,J,N
 820       real(kind=8) :: A(LM2,LM3),B(LM2)
 821       KA=1
 822       KC=6
 823     1 KB=MIN0(KC,NC)
 824       WRITE(IOUT,600) (I,I=KA,KB)
 825       WRITE(IOUT,601) (B(I),I=KA,KB)
 826       WRITE(IOUT,602)
 827     2 N=0
 828       DO 3  I=1,NR
 829       WRITE(IOUT,603) I,(A(I,J),J=KA,KB)
 830       N=N+1
 831       IF(N.LT.10) GO TO 3
 832       WRITE(IOUT,602)
 833       N=0
 834     3 CONTINUE
 835     4 IF (KB.EQ.NC) RETURN
 836       KA=KC+1
 837       KC=KC+6
 838       GO TO 1
 839   600 FORMAT (// 9H ROOT NO.,I4,9I11)
 840   601 FORMAT (/5X,10(1PE11.4))
 841   602 FORMAT (2H  )
 842   603 FORMAT (I5,10F11.5)
 843   604 FORMAT (1H1)
 844       end subroutine EIGOUT
 845 !-----------------------------------------------------------------------------
 846       subroutine MATOUT(NC,NR,LM2,LM3,A)
 847
 848 !      implicit real*8 (a-h,o-z)
 849 !      include 'DIMENSIONS'
 850 !      include 'COMMON.IOUNITS'
 851       integer :: LM2,LM3,NC,NR,KA,KC,KB,I,J,N
 852       real(kind=8) :: A(LM2,LM3)
 853       KA=1
 854       KC=6
 855     1 KB=MIN0(KC,NC)
 856       WRITE(IOUT,600) (I,I=KA,KB)
 857       WRITE(IOUT,602)
 858     2 N=0
 859       DO 3  I=1,NR
 860       WRITE(IOUT,603) I,(A(I,J),J=KA,KB)
 861       N=N+1
 862       IF(N.LT.10) GO TO 3
 863       WRITE(IOUT,602)
 864       N=0
 865     3 CONTINUE
 866     4 IF (KB.EQ.NC) RETURN
 867       KA=KC+1
 868       KC=KC+6
 869       GO TO 1
 870   600 FORMAT (//5x,9I11)
 871   602 FORMAT (2H  )
 872   603 FORMAT (I5,10F11.3)
 873   604 FORMAT (1H1)
 874       end subroutine MATOUT
 875 !-----------------------------------------------------------------------------
 876       subroutine MATOUT1(NC,NR,LM2,LM3,A)
 877
 878 !      implicit real*8 (a-h,o-z)
 879 !      include 'DIMENSIONS'
 880 !      include 'COMMON.IOUNITS'
 881       integer :: LM2,LM3,NC,NR,KA,KC,KB,I,J,N
 882       real(kind=8) :: A(LM2,LM3)
 883       KA=1
 884       KC=21
 885     1 KB=MIN0(KC,NC)
 886       WRITE(IOUT,600) (I,I=KA,KB)
 887       WRITE(IOUT,602)
 888     2 N=0
 889       DO 3  I=1,NR
 890       WRITE(IOUT,603) I,(A(I,J),J=KA,KB)
 891       N=N+1
 892       IF(N.LT.3) GO TO 3
 893       WRITE(IOUT,602)
 894       N=0
 895     3 CONTINUE
 896     4 IF (KB.EQ.NC) RETURN
 897       KA=KC+1
 898       KC=KC+21
 899       GO TO 1
 900   600 FORMAT (//5x,7(3I5,2x))
 901   602 FORMAT (2H  )
 902   603 FORMAT (I5,7(3F5.1,2x))
 903   604 FORMAT (1H1)
 904       end subroutine MATOUT1
 905 !-----------------------------------------------------------------------------
 906       subroutine MATOUT2(NC,NR,LM2,LM3,A)
 907
 908 !      implicit real*8 (a-h,o-z)
 909 !      include 'DIMENSIONS'
 910 !      include 'COMMON.IOUNITS'
 911       integer :: I,J,KA,KC,KB,N
 912       integer :: LM2,LM3,NC,NR
 913       real(kind=8) :: A(LM2,LM3)
 914       KA=1
 915       KC=12
 916     1 KB=MIN0(KC,NC)
 917       WRITE(IOUT,600) (I,I=KA,KB)
 918       WRITE(IOUT,602)
 919     2 N=0
 920       DO 3  I=1,NR
 921       WRITE(IOUT,603) I,(A(I,J),J=KA,KB)
 922       N=N+1
 923       IF(N.LT.3) GO TO 3
 924       WRITE(IOUT,602)
 925       N=0
 926     3 CONTINUE
 927     4 IF (KB.EQ.NC) RETURN
 928       KA=KC+1
 929       KC=KC+12
 930       GO TO 1
 931   600 FORMAT (//5x,4(3I9,2x))
 932   602 FORMAT (2H  )
 933   603 FORMAT (I5,4(3F9.3,2x))
 934   604 FORMAT (1H1)
 935       end subroutine MATOUT2
 936 !-----------------------------------------------------------------------------
 937       subroutine ginv_mult(z,d_a_tmp)
 938
 939       use geometry_data, only: nres
 940       use control_data
 941       use MPI_data
 942 !      implicit real*8 (a-h,o-z)
 943 !      include 'DIMENSIONS'
 944 #ifdef MPI
 945       include 'mpif.h'
 946       integer :: ierr,ierror
 947 #endif
 948 !      include 'COMMON.SETUP'
 949 !      include 'COMMON.TIME1'
 950 !      include 'COMMON.MD'
 951       real(kind=8),dimension(dimen3) :: z,z1,d_a_tmp
 952       real(kind=8),dimension(6*nres) :: temp    !(maxres6) maxres6=6*maxres
 953       real(kind=8) :: time00,time01
 954       integer :: i,j,k,ind
 955 #ifdef MPI
 956       if (nfgtasks.gt.1) then
 957         if (fg_rank.eq.0) then
 958 ! The matching BROADCAST for fg processors is called in ERGASTULUM
 959           time00=MPI_Wtime()
 960           call MPI_Bcast(4,1,MPI_INTEGER,king,FG_COMM,IERROR)
 961           time_Bcast=time_Bcast+MPI_Wtime()-time00
 962 !          print *,"Processor",myrank," BROADCAST iorder in GINV_MULT"
 963         endif
 964 !        write (2,*) "time00",time00
 965 !        write (2,*) "Before Scatterv"
 966 !        call flush(2)
 967 !        write (2,*) "Whole z (for FG master)"
 968 !        do i=1,dimen
 969 !          write (2,*) i,z(i)
 970 !        enddo
 971 !        call MPI_Barrier(FG_COMM,IERROR)
 972         time00=MPI_Wtime()
 973 !elwrite(iout,*) "do tej pory jest OK, MPI_Scatterv w ginv_mult"
 974         call MPI_Scatterv(z,ng_counts(0),ng_start(0),&
 975           MPI_DOUBLE_PRECISION,&
 976           z1,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
 977 !        write (2,*) "My chunk of z"
 978 !        do i=1,3*my_ng_count
 979 !          write (2,*) i,z(i)
 980 !        enddo
 981 !        write (2,*) "After SCATTERV"
 982 !        call flush(2)
 983 !        write (2,*) "MPI_Wtime",MPI_Wtime()
 984         time_scatter=time_scatter+MPI_Wtime()-time00
 985 #ifdef TIMING
 986         time_scatter_ginvmult=time_scatter_ginvmult+MPI_Wtime()-time00
 987 #endif
 988 !        write (2,*) "time_scatter",time_scatter
 989 !        write (2,*) "dimen",dimen," dimen3",dimen3," my_ng_count",
 990 !     &    my_ng_count
 991 !        call flush(2)
 992         time01=MPI_Wtime()
 993         do k=0,2
 994           do i=1,dimen
 995             ind=(i-1)*3+k+1
 996             temp(ind)=0.0d0
 997             do j=1,my_ng_count
 998 !              write (2,*) "k,i,j,ind",k,i,j,ind,(j-1)*3+k+1,
 999 !     &         Ginv(i,j),z((j-1)*3+k+1),
1000 !     &          Ginv(i,j)*z((j-1)*3+k+1)
1001 !              temp(ind)=temp(ind)+Ginv(i,j)*z((j-1)*3+k+1)
1002               temp(ind)=temp(ind)+Ginv(j,i)*z1((j-1)*3+k+1)
1003             enddo
1004           enddo
1005         enddo
1006         time_ginvmult=time_ginvmult+MPI_Wtime()-time01
1007 !        write (2,*) "Before REDUCE"
1008 !        call flush(2)
1009 !        write (2,*) "z before reduce"
1010 !        do i=1,dimen
1011 !          write (2,*) i,temp(i)
1012 !        enddo
1013         time00=MPI_Wtime()
1014         call MPI_Reduce(temp(1),d_a_tmp(1),dimen3,MPI_DOUBLE_PRECISION,&
1015             MPI_SUM,king,FG_COMM,IERR)
1016         time_reduce=time_reduce+MPI_Wtime()-time00
1017 !        write (2,*) "After REDUCE"
1018 !        call flush(2)
1019       else
1020 #endif
1021 #ifdef TIMING
1022         time01=MPI_Wtime()
1023 #endif
1024         do k=0,2
1025           do i=1,dimen
1026             ind=(i-1)*3+k+1
1027             d_a_tmp(ind)=0.0d0
1028             do j=1,dimen
1029 !              write (2,*) "k,i,j,ind",k,i,j,ind,(j-1)*3+k+1
1030 !              call flush(2)
1031 !     &         Ginv(i,j),z((j-1)*3+k+1),
1032 !     &          Ginv(i,j)*z((j-1)*3+k+1)
1033               d_a_tmp(ind)=d_a_tmp(ind) &
1034                                +Ginv(j,i)*z((j-1)*3+k+1)
1035 !              d_a_tmp(ind)=d_a_tmp(ind)
1036 !     &                         +Ginv(i,j)*z((j-1)*3+k+1)
1037             enddo
1038           enddo
1039         enddo
1040 #ifdef TIMING
1041         time_ginvmult=time_ginvmult+MPI_Wtime()-time01
1042 #endif
1043 #ifdef MPI
1044       endif
1045 #endif
1046       return
1047       end subroutine ginv_mult
1048 !-----------------------------------------------------------------------------
1049 #ifdef GINV_MULT
1050       subroutine ginv_mult_test(z,d_a_tmp)
1051
1052 !      include 'DIMENSIONS'
1053 !el      integer :: dimen
1054 !      include 'COMMON.MD'
1055       real(kind=8),dimension(dimen) :: z,d_a_tmp
1056       real(kind=8),dimension(dimen/3) :: ztmp,dtmp
1057       integer :: i,j,k,ind
1058 !      do i=1,dimen
1059 !        d_a_tmp(i)=0.0d0
1060 !        do j=1,dimen
1061 !          d_a_tmp(i)=d_a_tmp(i)+Ginv(i,j)*z(j)
1062 !        enddo
1063 !      enddo
1064 !
1065 !      return
1066
1067 !ibm* unroll(3)
1068       do k=0,2
1069        do j=1,dimen/3
1070         ztmp(j)=z((j-1)*3+k+1)
1071        enddo
1072
1073        call alignx(16,ztmp(1))
1074        call alignx(16,dtmp(1))
1075        call alignx(16,Ginv(1,1))
1076
1077        do i=1,dimen/3
1078         dtmp(i)=0.0d0
1079         do j=1,dimen/3
1080            dtmp(i)=dtmp(i)+Ginv(i,j)*ztmp(j)
1081         enddo
1082        enddo
1083        do i=1,dimen/3
1084         ind=(i-1)*3+k+1
1085         d_a_tmp(ind)=dtmp(i)
1086        enddo
1087       enddo
1088       return
1089       end subroutine ginv_mult_test
1090 #endif
1091 !-----------------------------------------------------------------------------
1092       subroutine fricmat_mult(z,d_a_tmp)
1093
1094       use geometry_data, only: nres
1095       use control_data
1096       use MPI_data
1097 !      include 'DIMENSIONS'
1098 #ifdef MPI
1099       include 'mpif.h'
1100       integer :: IERROR,ierr
1101 #endif
1102 !      include 'COMMON.MD'
1103 !      include 'COMMON.IOUNITS'
1104 !      include 'COMMON.SETUP'
1105 !      include 'COMMON.TIME1'
1106 !#ifndef LANG0
1107 !      include 'COMMON.LANGEVIN'
1108 !#else
1109 !      include 'COMMON.LANGEVIN.lang0'
1110 !#endif
1111       real(kind=8),dimension(dimen3) :: z,z1,d_a_tmp
1112       real(kind=8),dimension(6*nres) :: temp    !(maxres6) maxres6=6*maxres
1113       real(kind=8) :: time00,time01
1114       integer :: i,j,k,ind,nres2
1115       nres2=2*nres
1116 !el      if(.not.allocated(fricmat)) allocate(fricmat(nres2,nres2))
1117
1118 #ifdef MPI
1119       if (nfgtasks.gt.1) then
1120         if (fg_rank.eq.0) then
1121 ! The matching BROADCAST for fg processors is called in ERGASTULUM
1122           time00=MPI_Wtime()
1123           call MPI_Bcast(9,1,MPI_INTEGER,king,FG_COMM,IERROR)
1124           time_Bcast=time_Bcast+MPI_Wtime()-time00
1125 !          print *,"Processor",myrank," BROADCAST iorder in FRICMAT_MULT"
1126         endif
1127 !        call MPI_Barrier(FG_COMM,IERROR)
1128         time00=MPI_Wtime()
1129         call MPI_Scatterv(z,ng_counts(0),ng_start(0),&
1130           MPI_DOUBLE_PRECISION,&
1131           z1,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
1132 !        write (2,*) "My chunk of z"
1133 !        do i=1,3*my_ng_count
1134 !          write (2,*) i,z(i)
1135 !        enddo
1136         time_scatter=time_scatter+MPI_Wtime()-time00
1137 #ifdef TIMING
1138         time_scatter_fmatmult=time_scatter_fmatmult+MPI_Wtime()-time00
1139 #endif
1140         time01=MPI_Wtime()
1141         do k=0,2
1142           do i=1,dimen
1143             ind=(i-1)*3+k+1
1144             temp(ind)=0.0d0
1145             do j=1,my_ng_count
1146               temp(ind)=temp(ind)-fricmat(j,i)*z1((j-1)*3+k+1)
1147             enddo
1148           enddo
1149         enddo
1150         time_fricmatmult=time_fricmatmult+MPI_Wtime()-time01
1151 !        write (2,*) "Before REDUCE"
1152 !        write (2,*) "d_a_tmp before reduce"
1153 !        do i=1,dimen3
1154 !          write (2,*) i,temp(i)
1155 !        enddo
1156 !        call flush(2)
1157         time00=MPI_Wtime()
1158         call MPI_Reduce(temp(1),d_a_tmp(1),dimen3,MPI_DOUBLE_PRECISION,&
1159             MPI_SUM,king,FG_COMM,IERR)
1160         time_reduce=time_reduce+MPI_Wtime()-time00
1161 !        write (2,*) "After REDUCE"
1162 !        call flush(2)
1163       else
1164 #endif
1165 #ifdef TIMING
1166         time01=MPI_Wtime()
1167 #endif
1168         do k=0,2
1169          do i=1,dimen
1170           ind=(i-1)*3+k+1
1171           d_a_tmp(ind)=0.0d0
1172           do j=1,dimen
1173              d_a_tmp(ind)=d_a_tmp(ind) &
1174                                  -fricmat(j,i)*z((j-1)*3+k+1)
1175           enddo
1176          enddo
1177         enddo
1178 #ifdef TIMING
1179         time_fricmatmult=time_fricmatmult+MPI_Wtime()-time01
1180 #endif
1181 #ifdef MPI
1182       endif
1183 #endif
1184 !      write (iout,*) "Vector d_a"
1185 !      do i=1,dimen3
1186 !        write (2,*) i,d_a_tmp(i)
1187 !      enddo
1188       return
1189       end subroutine fricmat_mult
1190 !-----------------------------------------------------------------------------
1191 !-----------------------------------------------------------------------------
1192       end module REMD