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         mnum=molnum(i)
 361 !         if (iabs(itype(i,1)).eq.ntyp1) cycle
 362          DM(ind)=2*ip4+mp/2
 363         if (iabs(itype(i,1)).eq.10 .or. &
 364           iabs(itype(i,mnum)).eq.ntyp1_molec(mnum) .or. mnum.eq.5) then
 365            if (iabs(itype(i,1)).eq.10) DM(ind)=DM(ind)+msc(10)
 366            ind=ind+1
 367          else
 368            DM(ind)=DM(ind)+isc(iabs(itype(i,1)))
 369            DM(ind+1)=msc(iabs(itype(i,1)))+isc(iabs(itype(i,1)))
 370            ind=ind+2
 371          endif
 372        enddo
 373        if (nct.gt.nnt) then
 374        DM(ind)=ip4+mp/4
 375        if (iabs(itype(nct)).eq.10) then
 376          DM(ind)=DM(ind)+msc(10)
 377          nind=ind
 378        else
 379          DM(ind)=DM(ind)+isc(iabs(itype(nct)))
 380          DM(ind+1)=msc(iabs(itype(nct)))+isc(iabs(itype(nct)))
 381          nind=ind+1
 382         endif
 383         endif
 384
 385
 386         ind=1
 387         do i=nnt,nct
 388         mnum=molnum(i)
 389         if (iabs(itype(i,1)).ne.10 .and.iabs(itype((i))).ne.ntyp1 &
 390           .and.mnum.eq.5) then
 391           DU1(ind)=-isc(iabs(itype(i,1)))
 392           DU1(ind+1)=0.0d0
 393           ind=ind+2
 394         else
 395           DU1(ind)=mp/4-ip4
 396           ind=ind+1
 397         endif
 398         enddo
 399
 400        ind=1
 401        do i=nnt,nct-1
 402        mnum=molnum(i)
 403 !        if (iabs(itype(i,1)).eq.ntyp1) cycle
 404         write (iout,*) "i",i," itype",itype(i,1),ntyp1
 405         if (iabs(itype(i,1)).ne.10 .and. &
 406           iabs(itype(i,mnum)).ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
 407          DU2(ind)=mp/4-ip4
 408          DU2(ind+1)=0.0d0
 409          ind=ind+2
 410         else
 411          DU2(ind)=0.0d0
 412          DU2(ind+1)=0.0d0
 413          ind=ind+1
 414         endif
 415        enddo
 416 #else
 417        ip4=ip(1)/4
 418        DM(1)=mp(1)/4+ip4
 419        if (iabs(itype(nnt,1)).eq.10) then
 420          DM(1)=DM(1)+msc(10,1)
 421          ind=2
 422          nind=1
 423        else
 424          DM(1)=DM(1)+isc(iabs(itype(nnt,1)),1)
 425          DM(2)=msc(iabs(itype(nnt,1)),1)+isc(iabs(itype(nnt,1)),1)
 426          ind=3
 427          nind=2
 428        endif
 429        do i=nnt+1,nct-1
 430 !         if (iabs(itype(i,1)).eq.ntyp1) cycle
 431          mnum=molnum(i)
 432          DM(ind)=2*ip4+mp(1)/2
 433        if (iabs(itype(i,1)).eq.10 .or. &
 434           iabs(itype(i,mnum)).eq.ntyp1_molec(mnum) .or. mnum.eq.5) then
 435            if (iabs(itype(i,1)).eq.10) DM(ind)=DM(ind)+msc(10,1)
 436            ind=ind+1
 437          else
 438            DM(ind)=DM(ind)+isc(iabs(itype(i,1)),1)
 439            DM(ind+1)=msc(iabs(itype(i,1)),1)+isc(iabs(itype(i,1)),1)
 440            ind=ind+2
 441          endif
 442        enddo
 443        if (nct.gt.nnt) then
 444        DM(ind)=ip4+mp(1)/4
 445        if (iabs(itype(nct,1)).eq.10) then
 446          DM(ind)=DM(ind)+msc(10,1)
 447          nind=ind
 448        else
 449          DM(ind)=DM(ind)+isc(iabs(itype(nct,1)),1)
 450          DM(ind+1)=msc(iabs(itype(nct,1)),1)+isc(iabs(itype(nct,1)),1)
 451          nind=ind+1
 452        endif
 453         endif
 454
 455
 456         ind=1
 457         do i=nnt,nct
 458         mnum=molnum(i)
 459 !       if (iabs(itype(i,1)).ne.10 .and.iabs(itype(i,mnum)).ne.ntyp1 &
 460 !          .and.mnum.eq.5) then
 461        if (iabs(itype(i,1)).ne.10 .and. &
 462           iabs(itype(i,mnum)).ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
 463           DU1(ind)=-isc(iabs(itype(i,1)),1)
 464           DU1(ind+1)=0.0d0
 465          ind=ind+2
 466        else
 467          DU1(ind)=mp(1)/4-ip4
 468          ind=ind+1
 469        endif
 470        enddo
 471
 472        ind=1
 473        do i=nnt,nct-1
 474        mnum=molnum(i)
 475 !        if (iabs(itype(i,1)).eq.ntyp1) cycle
 476         write (iout,*) "i",i," itype",itype(i,1),ntyp1
 477        if (iabs(itype(i,1)).ne.10 .and. &
 478           iabs(itype(i,mnum)).ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
 479          DU2(ind)=mp(1)/4-ip4
 480          DU2(ind+1)=0.0d0
 481          ind=ind+2
 482        else
 483          DU2(ind)=0.0d0
 484         DU2(ind+1)=0.0d0
 485         ind=ind+1
 486        endif
 487        enddo
 488 #endif
 489        DMorig=DM
 490        DU1orig=DU1
 491        DU2orig=DU2
 492        write (iout,*) "nind",nind," dimen",dimen
 493        if (nind.ne.dimen) then
 494          write (iout,*) "ERROR, dimensions differ"
 495 #ifdef MPI
 496          call MPI_Finalize(ierr)
 497 #endif
 498          stop
 499        endif
 500      write (iout,*) "The upper part of the five-diagonal inertia matrix"
 501        do i=1,dimen
 502          if (i.lt.dimen-1) then
 503            write (iout,'(i3,3f10.5)') i,DM(i),DU1(i),DU2(i)
 504          else if (i.eq.dimen-1) then
 505            write (iout,'(i3,3f10.5)') i,DM(i),DU1(i)
 506          else
 507            write (iout,'(i3,3f10.5)') i,DM(i)
 508          endif
 509        enddo
 510
 511         call FDISYP (dimen, DM, DU1, DU2, MARK)
 512
 513         if (mark.eq.-1) then
 514      write (iout,*) "ERROR: the inertia matrix is not positive definite"
 515 #ifdef MPI
 516          call MPI_Finalize(ierr)
 517 #endif
 518          stop
 519         else if (mark.eq.0) then
 520      write (iout,*) "ERROR: the inertia matrix is singular"
 521 #ifdef MPI
 522          call MPI_Finalize(ierr)
 523 #endif
 524         else if (mark.eq.1) then
 525           write (iout,*) "The transformed inertia matrix"
 526           do i=1,dimen
 527             if (i.lt.dimen-1) then
 528               write (iout,'(i3,3f10.5)') i,DM(i),DU1(i),DU2(i)
 529             else if (i.eq.dimen-1) then
 530               write (iout,'(i3,3f10.5)') i,DM(i),DU1(i)
 531             else
 532               write (iout,'(i3,3f10.5)') i,DM(i)
 533             endif
 534           enddo
 535         endif
 536 ! Diagonalization of the pentadiagonal matrix
 537         allocate(DDU1(2*nres))
 538         allocate(DDU2(2*nres))
 539         allocate(DDM(2*nres))
 540         do i=1,dimen-1
 541           DDU1(i+1)=DU1orig(i)
 542         enddo
 543         do i=1,dimen-2
 544           DDU2(i+2)=DU2orig(i)
 545         enddo
 546         DDM=DMorig
 547         call quindibisect2(DDM,DDU1,DDU2,dimen,1,dimen,eps1,relfeh,eps2,iz,geigen)
 548         if (lprn) then
 549           write (iout,*) &
 550            "Eigenvalues of the five-diagonal inertia matrix"
 551           do i=1,dimen
 552             write (iout,'(i5,f10.5)') i,geigen(i)
 553           enddo
 554         endif
 555        if (allocated(DDU1)) deallocate(DDU1)
 556        if (allocated(DDU2)) deallocate(DDU2)
 557        if (allocated(DDM)) deallocate(DDM)
 558 #else
 559 ! Old Gmatrix
 560 #ifdef MPI
 561       if (nfgtasks.gt.1) then
 562       time00=MPI_Wtime()
 563       call MPI_Bcast(5,1,MPI_INTEGER,king,FG_COMM,IERROR)
 564       time_Bcast=time_Bcast+MPI_Wtime()-time00
 565       call int_bounds(dimen,igmult_start,igmult_end)
 566       igmult_start=igmult_start-1
 567       call MPI_Allgather(3*igmult_start,1,MPI_INTEGER,&
 568           ng_start(0),1,MPI_INTEGER,FG_COMM,IERROR)
 569       my_ng_count=igmult_end-igmult_start
 570       call MPI_Allgather(3*my_ng_count,1,MPI_INTEGER,ng_counts(0),1,&
 571           MPI_INTEGER,FG_COMM,IERROR)
 572       write (iout,*) 'Processor:',fg_rank,' CG group',kolor,&
 573        ' absolute rank',myrank,' igmult_start',igmult_start,&
 574        ' igmult_end',igmult_end,' count',my_ng_count
 575       write (iout,*) "ng_start",(ng_start(i),i=0,nfgtasks-1)
 576       write (iout,*) "ng_counts",(ng_counts(i),i=0,nfgtasks-1)
 577       call flush(iout)
 578       else
 579 #endif
 580       igmult_start=1
 581       igmult_end=dimen
 582       my_ng_count=dimen
 583 #ifdef MPI
 584       endif
 585 #endif
 586 !      write (iout,*) "dimen",dimen," dimen1",dimen1," dimen3",dimen3
 587 !  Zeroing out A and fricmat
 588       do i=1,dimen
 589         do j=1,dimen
 590           A(i,j)=0.0D0
 591         enddo
 592       enddo
 593 !  Diagonal elements of the dC part of A and the respective friction coefficients
 594       ind=1
 595       ind1=0
 596 !      print *,"TUTUTUT?!",nnt,nct-1
 597       do i=nnt,nct-1
 598         mnum=molnum(i)
 599         ind=ind+1
 600         ind1=ind1+1
 601         coeff=0.25d0*IP(mnum)
 602         if (mnum.eq.5) mp(mnum)=msc(itype(i,mnum),mnum)
 603         print *,i,coeff,mp(mnum)
 604         massvec(ind1)=mp(mnum)
 605         Gmat(ind,ind)=coeff
 606 !        print *,"i",mp(mnum)
 607         A(ind1,ind)=0.5d0
 608       enddo
 609
 610 !  Off-diagonal elements of the dC part of A
 611       k=3
 612       do i=1,nct-nnt
 613         do j=1,i
 614           A(i,j)=1.0d0
 615         enddo
 616       enddo
 617 !  Diagonal elements of the dX part of A and the respective friction coefficients
 618       m=nct-nnt
 619       m1=nct-nnt+1
 620       ind=0
 621       ind1=0
 622       do i=1,2
 623       msc(ntyp1_molec(i),i)=1.0d0
 624       enddo
 625       do i=nnt,nct
 626         ind=ind+1
 627         ii = ind+m
 628         mnum=molnum(i)
 629         iti=itype(i,mnum)
 630         if (mnum.eq.5) then
 631         mscab=0.0
 632         else
 633         mscab=msc(iabs(iti),mnum)
 634         endif
 635         massvec(ii)=mscab
 636
 637         if (iti.ne.10 .and. iti.ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
 638           ind1=ind1+1
 639           ii1= ind1+m1
 640           A(ii,ii1)=1.0d0
 641           Gmat(ii1,ii1)=ISC(iabs(iti),mnum)
 642         endif
 643       enddo
 644 !  Off-diagonal elements of the dX part of A
 645       ind=0
 646       k=nct-nnt
 647       do i=nnt,nct
 648         iti=itype(i,1)
 649         ind=ind+1
 650         do j=nnt,i
 651           ii = ind
 652           jj = j-nnt+1
 653           A(k+ii,jj)=1.0d0
 654         enddo
 655       enddo
 656       if (lprn) then
 657         write (iout,*)
 658         write (iout,*) "Vector massvec"
 659         do i=1,dimen1
 660           write (iout,*) i,massvec(i)
 661         enddo
 662         write (iout,'(//a)') "A"
 663         call matout(dimen,dimen1,nres2,nres2,A)
 664       endif
 665
 666 ! Calculate the G matrix (store in Gmat)
 667       do k=1,dimen
 668        do i=1,dimen
 669          dtdi=0.0d0
 670          do j=1,dimen1
 671            dtdi=dtdi+A(j,k)*A(j,i)*massvec(j)
 672          enddo
 673          Gmat(k,i)=Gmat(k,i)+dtdi
 674        enddo
 675       enddo
 676
 677       if (lprn) then
 678         write (iout,'(//a)') "Gmat"
 679         call matout(dimen,dimen,nres2,nres2,Gmat)
 680       endif
 681       do i=1,dimen
 682         do j=1,dimen
 683           Ginv(i,j)=0.0d0
 684           Gcopy(i,j)=Gmat(i,j)
 685         enddo
 686         Ginv(i,i)=1.0d0
 687       enddo
 688 ! Invert the G matrix
 689       call MATINVERT(dimen,nres2,Gcopy,Ginv,osob)
 690       if (lprn) then
 691         write (iout,'(//a)') "Ginv"
 692         call matout(dimen,dimen,nres2,nres2,Ginv)
 693       endif
 694
 695       Bmat=0.0d0
 696       Bmat(1,1)=1.0d0
 697       j=2
 698       do i=nnt,nct
 699         mnum=molnum(i)
 700         if ((itype(i,1).eq.10).or.(itype(i,mnum).eq.ntyp1_molec(mnum))&
 701           .or.(mnum.eq.5)) then
 702           Bmat(i-nnt+2,j-1)=-1
 703           Bmat(i-nnt+2,j)=1
 704           j=j+1
 705         else
 706           if (i.lt.nct) then
 707             Bmat(i-nnt+2,j-1)=-1
 708             Bmat(i-nnt+2,j+1)=1
 709             Bmat(i-nnt+1+(nct-nnt)+1,j-1)=-1
 710             Bmat(i-nnt+1+(nct-nnt)+1,j)=1
 711             j=j+2
 712           else
 713             Bmat(i-nnt+1+(nct-nnt)+1,j-1)=-1
 714             Bmat(i-nnt+1+(nct-nnt)+1,j)=1
 715           endif
 716         endif
 717       enddo
 718       write (iout,*) "j",j," dimen",dimen
 719       if (lprn) then
 720         write (iout,'(//a)') "Bmat"
 721         call matout(dimen,dimen,nres2,nres2,Bmat)
 722       endif
 723       Gcopy=0.0d0
 724       write(iout,*) "before Gcopy",dimen,nres*2
 725 #ifdef TESTFIVEDIAG
 726       do i=1,dimen
 727         do j=1,dimen
 728 !            write (iout,*) "myij",i,j
 729             do k=1,dimen
 730                do l=1,dimen
 731 !                 write(iout,*) "i,j,k,l",i,j,k,l
 732                  Gcopy(i,j)=Gcopy(i,j)+Bmat(k,i)*Gmat(k,l)*Bmat(l,j)
 733                enddo
 734             enddo
 735         enddo
 736       enddo
 737 #endif
 738       if (lprn) then
 739         write (iout,'(//a)') "Gmat-transformed"
 740         call matout(dimen,dimen,nres2,nres2,Gcopy)
 741       endif
 742 #ifdef MPI
 743       if (nfgtasks.gt.1) then
 744         myginv_ng_count=nres2*my_ng_count
 745         call MPI_Allgather(nres2*igmult_start,1,MPI_INTEGER,&
 746           nginv_start(0),1,MPI_INTEGER,FG_COMM,IERROR)
 747         call MPI_Allgather(myginv_ng_count,1,MPI_INTEGER,&
 748           nginv_counts(0),1,MPI_INTEGER,FG_COMM,IERROR)
 749         write (iout,*) "nginv_start",(nginv_start(i),i=0,nfgtasks-1)
 750         write (iout,*) "nginv_counts",(nginv_counts(i),i=0,nfgtasks-1)
 751         call flush(iout)
 752 !        call MPI_Scatterv(ginv(1,1),nginv_counts(0),
 753 !     &    nginv_start(0),MPI_DOUBLE_PRECISION,ginv,
 754 !     &    myginv_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
 755 !        call MPI_Barrier(FG_COMM,IERR)
 756         time00=MPI_Wtime()
 757         call MPI_Scatterv(ginv(1,1),nginv_counts(0),&
 758           nginv_start(0),MPI_DOUBLE_PRECISION,gcopy(1,1),&
 759           myginv_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
 760 #ifdef TIMING
 761         time_scatter_ginv=time_scatter_ginv+MPI_Wtime()-time00
 762 #endif
 763         do i=1,dimen
 764           do j=1,2*my_ng_count
 765             ginv(j,i)=gcopy(i,j)
 766           enddo
 767         enddo
 768 !        write (iout,*) "Master's chunk of ginv"
 769 !        call MATOUT2(my_ng_count,dimen,maxres2,maxres2,ginv)
 770       endif
 771 #endif
 772       if (osob) then
 773         write (iout,*) "The G matrix is singular."
 774         stop
 775       endif
 776 ! Compute G**(-1/2) and G**(1/2)
 777       ind=0
 778       do i=1,dimen
 779         do j=1,i
 780           ind=ind+1
 781           Ghalf(ind)=Gmat(i,j)
 782         enddo
 783       enddo
 784       call gldiag(nres2,dimen,dimen,Ghalf,work,Geigen,Gvec,&
 785         ierr,iwork)
 786       if (lprn) then
 787         write (iout,'(//a)') &
 788          "Eigenvectors and eigenvalues of the G matrix"
 789         call eigout(dimen,dimen,nres2,nres2,Gvec,Geigen)
 790       endif
 791       do i=1,dimen
 792         sqreig(i)=dsqrt(Geigen(i))
 793       enddo
 794       do i=1,dimen
 795         do j=1,dimen
 796           Gsqrp(i,j)=0.0d0
 797           Gsqrm(i,j)=0.0d0
 798           Gcopy(i,j)=0.0d0
 799           do k=1,dimen
 800             Gsqrp(i,j)=Gsqrp(i,j)+Gvec(i,k)*Gvec(j,k)*sqreig(k)
 801             Gsqrm(i,j)=Gsqrm(i,j)+Gvec(i,k)*Gvec(j,k)/sqreig(k)
 802             Gcopy(i,j)=Gcopy(i,j)+Gvec(i,k)*Gvec(j,k)*Geigen(k)
 803           enddo
 804         enddo
 805       enddo
 806       if (lprn) then
 807         write (iout,*) "Comparison of original and restored G"
 808         do i=1,dimen
 809           do j=1,dimen
 810             write (iout,'(2i5,5f10.5)') i,j,Gmat(i,j),Gcopy(i,j),&
 811               Gmat(i,j)-Gcopy(i,j),Gsqrp(i,j),Gsqrm(i,j)
 812           enddo
 813         enddo
 814       endif
 815       if (allocated(Gcopy)) deallocate(Gcopy)
 816 #endif
 817 !write(iout,*) "end setup_MD_matr"
 818       return
 819       end subroutine setup_MD_matrices
 820 !-----------------------------------------------------------------------------
 821       subroutine EIGOUT(NC,NR,LM2,LM3,A,B)
 822
 823 !      implicit real*8 (a-h,o-z)
 824 !      include 'DIMENSIONS'
 825 !      include 'COMMON.IOUNITS'
 826       integer :: LM2,LM3,NC,NR,KA,KC,KB,I,J,N
 827       real(kind=8) :: A(LM2,LM3),B(LM2)
 828       KA=1
 829       KC=6
 830     1 KB=MIN0(KC,NC)
 831       WRITE(IOUT,600) (I,I=KA,KB)
 832       WRITE(IOUT,601) (B(I),I=KA,KB)
 833       WRITE(IOUT,602)
 834     2 N=0
 835       DO 3  I=1,NR
 836       WRITE(IOUT,603) I,(A(I,J),J=KA,KB)
 837       N=N+1
 838       IF(N.LT.10) GO TO 3
 839       WRITE(IOUT,602)
 840       N=0
 841     3 CONTINUE
 842     4 IF (KB.EQ.NC) RETURN
 843       KA=KC+1
 844       KC=KC+6
 845       GO TO 1
 846   600 FORMAT (// 9H ROOT NO.,I4,9I11)
 847   601 FORMAT (/5X,10(1PE11.4))
 848   602 FORMAT (2H  )
 849   603 FORMAT (I5,10F11.5)
 850   604 FORMAT (1H1)
 851       end subroutine EIGOUT
 852 !-----------------------------------------------------------------------------
 853       subroutine MATOUT(NC,NR,LM2,LM3,A)
 854
 855 !      implicit real*8 (a-h,o-z)
 856 !      include 'DIMENSIONS'
 857 !      include 'COMMON.IOUNITS'
 858       integer :: LM2,LM3,NC,NR,KA,KC,KB,I,J,N
 859       real(kind=8) :: A(LM2,LM3)
 860       KA=1
 861       KC=6
 862     1 KB=MIN0(KC,NC)
 863       WRITE(IOUT,600) (I,I=KA,KB)
 864       WRITE(IOUT,602)
 865     2 N=0
 866       DO 3  I=1,NR
 867       WRITE(IOUT,603) I,(A(I,J),J=KA,KB)
 868       N=N+1
 869       IF(N.LT.10) GO TO 3
 870       WRITE(IOUT,602)
 871       N=0
 872     3 CONTINUE
 873     4 IF (KB.EQ.NC) RETURN
 874       KA=KC+1
 875       KC=KC+6
 876       GO TO 1
 877   600 FORMAT (//5x,9I11)
 878   602 FORMAT (2H  )
 879   603 FORMAT (I5,10F11.3)
 880   604 FORMAT (1H1)
 881       end subroutine MATOUT
 882 !-----------------------------------------------------------------------------
 883       subroutine MATOUT1(NC,NR,LM2,LM3,A)
 884
 885 !      implicit real*8 (a-h,o-z)
 886 !      include 'DIMENSIONS'
 887 !      include 'COMMON.IOUNITS'
 888       integer :: LM2,LM3,NC,NR,KA,KC,KB,I,J,N
 889       real(kind=8) :: A(LM2,LM3)
 890       KA=1
 891       KC=21
 892     1 KB=MIN0(KC,NC)
 893       WRITE(IOUT,600) (I,I=KA,KB)
 894       WRITE(IOUT,602)
 895     2 N=0
 896       DO 3  I=1,NR
 897       WRITE(IOUT,603) I,(A(I,J),J=KA,KB)
 898       N=N+1
 899       IF(N.LT.3) GO TO 3
 900       WRITE(IOUT,602)
 901       N=0
 902     3 CONTINUE
 903     4 IF (KB.EQ.NC) RETURN
 904       KA=KC+1
 905       KC=KC+21
 906       GO TO 1
 907   600 FORMAT (//5x,7(3I5,2x))
 908   602 FORMAT (2H  )
 909   603 FORMAT (I5,7(3F5.1,2x))
 910   604 FORMAT (1H1)
 911       end subroutine MATOUT1
 912 !-----------------------------------------------------------------------------
 913       subroutine MATOUT2(NC,NR,LM2,LM3,A)
 914
 915 !      implicit real*8 (a-h,o-z)
 916 !      include 'DIMENSIONS'
 917 !      include 'COMMON.IOUNITS'
 918       integer :: I,J,KA,KC,KB,N
 919       integer :: LM2,LM3,NC,NR
 920       real(kind=8) :: A(LM2,LM3)
 921       KA=1
 922       KC=12
 923     1 KB=MIN0(KC,NC)
 924       WRITE(IOUT,600) (I,I=KA,KB)
 925       WRITE(IOUT,602)
 926     2 N=0
 927       DO 3  I=1,NR
 928       WRITE(IOUT,603) I,(A(I,J),J=KA,KB)
 929       N=N+1
 930       IF(N.LT.3) GO TO 3
 931       WRITE(IOUT,602)
 932       N=0
 933     3 CONTINUE
 934     4 IF (KB.EQ.NC) RETURN
 935       KA=KC+1
 936       KC=KC+12
 937       GO TO 1
 938   600 FORMAT (//5x,4(3I9,2x))
 939   602 FORMAT (2H  )
 940   603 FORMAT (I5,4(3F9.3,2x))
 941   604 FORMAT (1H1)
 942       end subroutine MATOUT2
 943 !-----------------------------------------------------------------------------
 944       subroutine ginv_mult(z,d_a_tmp)
 945
 946       use geometry_data, only: nres
 947       use control_data
 948       use MPI_data
 949 !      implicit real*8 (a-h,o-z)
 950 !      include 'DIMENSIONS'
 951 #ifdef MPI
 952       include 'mpif.h'
 953       integer :: ierr,ierror
 954 #endif
 955 !      include 'COMMON.SETUP'
 956 !      include 'COMMON.TIME1'
 957 !      include 'COMMON.MD'
 958       real(kind=8),dimension(dimen3) :: z,z1,d_a_tmp
 959       real(kind=8),dimension(6*nres) :: temp    !(maxres6) maxres6=6*maxres
 960       real(kind=8) :: time00,time01
 961       integer :: i,j,k,ind
 962 #ifdef MPI
 963       if (nfgtasks.gt.1) then
 964         if (fg_rank.eq.0) then
 965 ! The matching BROADCAST for fg processors is called in ERGASTULUM
 966           time00=MPI_Wtime()
 967           call MPI_Bcast(4,1,MPI_INTEGER,king,FG_COMM,IERROR)
 968           time_Bcast=time_Bcast+MPI_Wtime()-time00
 969 !          print *,"Processor",myrank," BROADCAST iorder in GINV_MULT"
 970         endif
 971 !        write (2,*) "time00",time00
 972 !        write (2,*) "Before Scatterv"
 973 !        call flush(2)
 974 !        write (2,*) "Whole z (for FG master)"
 975 !        do i=1,dimen
 976 !          write (2,*) i,z(i)
 977 !        enddo
 978 !        call MPI_Barrier(FG_COMM,IERROR)
 979         time00=MPI_Wtime()
 980 !elwrite(iout,*) "do tej pory jest OK, MPI_Scatterv w ginv_mult"
 981         call MPI_Scatterv(z,ng_counts(0),ng_start(0),&
 982           MPI_DOUBLE_PRECISION,&
 983           z1,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
 984 !        write (2,*) "My chunk of z"
 985 !        do i=1,3*my_ng_count
 986 !          write (2,*) i,z(i)
 987 !        enddo
 988 !        write (2,*) "After SCATTERV"
 989 !        call flush(2)
 990 !        write (2,*) "MPI_Wtime",MPI_Wtime()
 991         time_scatter=time_scatter+MPI_Wtime()-time00
 992 #ifdef TIMING
 993         time_scatter_ginvmult=time_scatter_ginvmult+MPI_Wtime()-time00
 994 #endif
 995 !        write (2,*) "time_scatter",time_scatter
 996 !        write (2,*) "dimen",dimen," dimen3",dimen3," my_ng_count",
 997 !     &    my_ng_count
 998 !        call flush(2)
 999         time01=MPI_Wtime()
1000         do k=0,2
1001           do i=1,dimen
1002             ind=(i-1)*3+k+1
1003             temp(ind)=0.0d0
1004             do j=1,my_ng_count
1005 !              write (2,*) "k,i,j,ind",k,i,j,ind,(j-1)*3+k+1,
1006 !     &         Ginv(i,j),z((j-1)*3+k+1),
1007 !     &          Ginv(i,j)*z((j-1)*3+k+1)
1008 !              temp(ind)=temp(ind)+Ginv(i,j)*z((j-1)*3+k+1)
1009               temp(ind)=temp(ind)+Ginv(j,i)*z1((j-1)*3+k+1)
1010             enddo
1011           enddo
1012         enddo
1013         time_ginvmult=time_ginvmult+MPI_Wtime()-time01
1014 !        write (2,*) "Before REDUCE"
1015 !        call flush(2)
1016 !        write (2,*) "z before reduce"
1017 !        do i=1,dimen
1018 !          write (2,*) i,temp(i)
1019 !        enddo
1020         time00=MPI_Wtime()
1021         call MPI_Reduce(temp(1),d_a_tmp(1),dimen3,MPI_DOUBLE_PRECISION,&
1022             MPI_SUM,king,FG_COMM,IERR)
1023         time_reduce=time_reduce+MPI_Wtime()-time00
1024 !        write (2,*) "After REDUCE"
1025 !        call flush(2)
1026       else
1027 #endif
1028 #ifdef TIMING
1029         time01=MPI_Wtime()
1030 #endif
1031         do k=0,2
1032           do i=1,dimen
1033             ind=(i-1)*3+k+1
1034             d_a_tmp(ind)=0.0d0
1035             do j=1,dimen
1036 !              write (2,*) "k,i,j,ind",k,i,j,ind,(j-1)*3+k+1
1037 !              call flush(2)
1038 !     &         Ginv(i,j),z((j-1)*3+k+1),
1039 !     &          Ginv(i,j)*z((j-1)*3+k+1)
1040               d_a_tmp(ind)=d_a_tmp(ind) &
1041                                +Ginv(j,i)*z((j-1)*3+k+1)
1042 !              d_a_tmp(ind)=d_a_tmp(ind)
1043 !     &                         +Ginv(i,j)*z((j-1)*3+k+1)
1044             enddo
1045           enddo
1046         enddo
1047 #ifdef TIMING
1048         time_ginvmult=time_ginvmult+MPI_Wtime()-time01
1049 #endif
1050 #ifdef MPI
1051       endif
1052 #endif
1053       return
1054       end subroutine ginv_mult
1055 !-----------------------------------------------------------------------------
1056 #ifdef GINV_MULT
1057       subroutine ginv_mult_test(z,d_a_tmp)
1058
1059 !      include 'DIMENSIONS'
1060 !el      integer :: dimen
1061 !      include 'COMMON.MD'
1062       real(kind=8),dimension(dimen) :: z,d_a_tmp
1063       real(kind=8),dimension(dimen/3) :: ztmp,dtmp
1064       integer :: i,j,k,ind
1065 !      do i=1,dimen
1066 !        d_a_tmp(i)=0.0d0
1067 !        do j=1,dimen
1068 !          d_a_tmp(i)=d_a_tmp(i)+Ginv(i,j)*z(j)
1069 !        enddo
1070 !      enddo
1071 !
1072 !      return
1073
1074 !ibm* unroll(3)
1075       do k=0,2
1076        do j=1,dimen/3
1077         ztmp(j)=z((j-1)*3+k+1)
1078        enddo
1079
1080        call alignx(16,ztmp(1))
1081        call alignx(16,dtmp(1))
1082        call alignx(16,Ginv(1,1))
1083
1084        do i=1,dimen/3
1085         dtmp(i)=0.0d0
1086         do j=1,dimen/3
1087            dtmp(i)=dtmp(i)+Ginv(i,j)*ztmp(j)
1088         enddo
1089        enddo
1090        do i=1,dimen/3
1091         ind=(i-1)*3+k+1
1092         d_a_tmp(ind)=dtmp(i)
1093        enddo
1094       enddo
1095       return
1096       end subroutine ginv_mult_test
1097 #endif
1098 !-----------------------------------------------------------------------------
1099       subroutine fricmat_mult(z,d_a_tmp)
1100
1101       use geometry_data, only: nres
1102       use control_data
1103       use MPI_data
1104 !      include 'DIMENSIONS'
1105 #ifdef MPI
1106       include 'mpif.h'
1107       integer :: IERROR,ierr
1108 #endif
1109 !      include 'COMMON.MD'
1110 !      include 'COMMON.IOUNITS'
1111 !      include 'COMMON.SETUP'
1112 !      include 'COMMON.TIME1'
1113 !#ifndef LANG0
1114 !      include 'COMMON.LANGEVIN'
1115 !#else
1116 !      include 'COMMON.LANGEVIN.lang0'
1117 !#endif
1118       real(kind=8),dimension(dimen3) :: z,z1,d_a_tmp
1119       real(kind=8),dimension(6*nres) :: temp    !(maxres6) maxres6=6*maxres
1120       real(kind=8) :: time00,time01
1121       integer :: i,j,k,ind,nres2
1122       nres2=2*nres
1123 !el      if(.not.allocated(fricmat)) allocate(fricmat(nres2,nres2))
1124
1125 #ifdef MPI
1126       if (nfgtasks.gt.1) then
1127         if (fg_rank.eq.0) then
1128 ! The matching BROADCAST for fg processors is called in ERGASTULUM
1129           time00=MPI_Wtime()
1130           call MPI_Bcast(9,1,MPI_INTEGER,king,FG_COMM,IERROR)
1131           time_Bcast=time_Bcast+MPI_Wtime()-time00
1132 !          print *,"Processor",myrank," BROADCAST iorder in FRICMAT_MULT"
1133         endif
1134 !        call MPI_Barrier(FG_COMM,IERROR)
1135         time00=MPI_Wtime()
1136         call MPI_Scatterv(z,ng_counts(0),ng_start(0),&
1137           MPI_DOUBLE_PRECISION,&
1138           z1,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
1139 !        write (2,*) "My chunk of z"
1140 !        do i=1,3*my_ng_count
1141 !          write (2,*) i,z(i)
1142 !        enddo
1143         time_scatter=time_scatter+MPI_Wtime()-time00
1144 #ifdef TIMING
1145         time_scatter_fmatmult=time_scatter_fmatmult+MPI_Wtime()-time00
1146 #endif
1147         time01=MPI_Wtime()
1148         do k=0,2
1149           do i=1,dimen
1150             ind=(i-1)*3+k+1
1151             temp(ind)=0.0d0
1152             do j=1,my_ng_count
1153               temp(ind)=temp(ind)-fricmat(j,i)*z1((j-1)*3+k+1)
1154             enddo
1155           enddo
1156         enddo
1157         time_fricmatmult=time_fricmatmult+MPI_Wtime()-time01
1158 !        write (2,*) "Before REDUCE"
1159 !        write (2,*) "d_a_tmp before reduce"
1160 !        do i=1,dimen3
1161 !          write (2,*) i,temp(i)
1162 !        enddo
1163 !        call flush(2)
1164         time00=MPI_Wtime()
1165         call MPI_Reduce(temp(1),d_a_tmp(1),dimen3,MPI_DOUBLE_PRECISION,&
1166             MPI_SUM,king,FG_COMM,IERR)
1167         time_reduce=time_reduce+MPI_Wtime()-time00
1168 !        write (2,*) "After REDUCE"
1169 !        call flush(2)
1170       else
1171 #endif
1172 #ifdef TIMING
1173         time01=MPI_Wtime()
1174 #endif
1175         do k=0,2
1176          do i=1,dimen
1177           ind=(i-1)*3+k+1
1178           d_a_tmp(ind)=0.0d0
1179           do j=1,dimen
1180              d_a_tmp(ind)=d_a_tmp(ind) &
1181                                  -fricmat(j,i)*z((j-1)*3+k+1)
1182           enddo
1183          enddo
1184         enddo
1185 #ifdef TIMING
1186         time_fricmatmult=time_fricmatmult+MPI_Wtime()-time01
1187 #endif
1188 #ifdef MPI
1189       endif
1190 #endif
1191 !      write (iout,*) "Vector d_a"
1192 !      do i=1,dimen3
1193 !        write (2,*) i,d_a_tmp(i)
1194 !      enddo
1195       return
1196       end subroutine fricmat_mult
1197 !-----------------------------------------------------------------------------
1198 !-----------------------------------------------------------------------------
1199       end module REMD