X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fsrc%2Flagrangian_lesyng.F;fp=source%2Funres%2Fsrc_MD%2Fsrc%2Flagrangian_lesyng.F;h=0000000000000000000000000000000000000000;hb=0a11a2c4ccee14ed99ae44f2565b270ba8d4bbb6;hp=8a9163a4f4a4ba48c07ddb315ab270336eb8738b;hpb=5eb407964903815242c59de10960f42761139e10;p=unres.git

diff --git a/source/unres/src_MD/src/lagrangian_lesyng.F b/source/unres/src_MD/src/lagrangian_lesyng.F
deleted file mode 100644
index 8a9163a..0000000
--- a/source/unres/src_MD/src/lagrangian_lesyng.F
+++ /dev/null
@@ -1,726 +0,0 @@
-       subroutine lagrangian
-c-------------------------------------------------------------------------       
-c  This subroutine contains the total lagrangain from which the accelerations
-c  are obtained.  For numerical gradient checking, the derivetive of the     
-c  lagrangian in the velocities and coordinates are calculated seperately      
-c-------------------------------------------------------------------------
-       implicit real*8 (a-h,o-z)
-       include 'DIMENSIONS'
-#ifdef MPI
-       include 'mpif.h'
-#endif
-       include 'COMMON.VAR'
-       include 'COMMON.CHAIN'
-       include 'COMMON.DERIV'
-       include 'COMMON.GEO'
-       include 'COMMON.LOCAL'
-       include 'COMMON.INTERACT'
-       include 'COMMON.MD'
-       include 'COMMON.IOUNITS'
-       include 'COMMON.CONTROL'
-       include 'COMMON.MUCA'
-       include 'COMMON.TIME1'
-       
-       integer i,j,ind
-       double precision zapas(MAXRES6),muca_factor
-       logical lprn /.false./
-       common /cipiszcze/ itime
-
-#ifdef TIMING
-       time00=MPI_Wtime()
-#endif
-       do j=1,3
-         zapas(j)=-gcart(j,0)
-       enddo
-      ind=3      
-      if (lprn) then
-        write (iout,*) "Potential forces backbone"
-      endif
-      do i=nnt,nct-1
-        if (lprn) write (iout,'(i5,3e15.5,5x,3e15.5)') 
-     &    i,(-gcart(j,i),j=1,3)
-        do j=1,3
-          ind=ind+1
-          zapas(ind)=-gcart(j,i)
-        enddo
-      enddo
-      if (lprn) write (iout,*) "Potential forces sidechain"
-      do i=nnt,nct
-        if (itype(i).ne.10) then
-          if (lprn) write (iout,'(i5,3e15.5,5x,3e15.5)') 
-     &       i,(-gcart(j,i),j=1,3)
-          do j=1,3
-            ind=ind+1
-            zapas(ind)=-gxcart(j,i)
-          enddo
-        endif
-      enddo
-
-      call ginv_mult(zapas,d_a_work)
-       
-      do j=1,3
-        d_a(j,0)=d_a_work(j)
-      enddo
-      ind=3
-      do i=nnt,nct-1
-        do j=1,3
-          ind=ind+1
-          d_a(j,i)=d_a_work(ind)
-        enddo
-      enddo
-      do i=nnt,nct
-        if (itype(i).ne.10) then
-          do j=1,3
-            ind=ind+1
-            d_a(j,i+nres)=d_a_work(ind)
-          enddo
-        endif
-      enddo
-      
-      if(lmuca) then
-       imtime=imtime+1
-       if(mucadyn.gt.0) call muca_update(potE)       
-       factor=muca_factor(potE)*t_bath*Rb
-
-cd       print *,'lmuca ',factor,potE
-       do j=1,3
-          d_a(j,0)=d_a(j,0)*factor
-       enddo
-       do i=nnt,nct-1
-         do j=1,3
-          d_a(j,i)=d_a(j,i)*factor              
-         enddo
-       enddo
-       do i=nnt,nct
-         do j=1,3
-          d_a(j,i+nres)=d_a(j,i+nres)*factor              
-         enddo
-       enddo       
-       
-      endif
-      
-      if (lprn) then
-        write(iout,*) 'acceleration 3D'
-        write (iout,'(i3,3f10.5,3x,3f10.5)') 0,(d_a(j,0),j=1,3)
-        do i=nnt,nct-1
-         write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_a(j,i),j=1,3)
-        enddo
-        do i=nnt,nct
-         write (iout,'(i3,3f10.5,3x,3f10.5)') 
-     &     i+nres,(d_a(j,i+nres),j=1,3)
-        enddo
-      endif
-#ifdef TIMING
-      time_lagrangian=time_lagrangian+MPI_Wtime()-time00
-#endif
-      return        
-      end             			    	      	  	  
-c------------------------------------------------------------------
-      subroutine setup_MD_matrices
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-#ifdef MPI
-      include 'mpif.h'
-      integer ierror
-#endif
-      include 'COMMON.SETUP'
-      include 'COMMON.CONTROL'
-      include 'COMMON.VAR'
-      include 'COMMON.CHAIN'
-      include 'COMMON.DERIV'
-      include 'COMMON.GEO'
-      include 'COMMON.LOCAL'
-      include 'COMMON.INTERACT'
-      include 'COMMON.MD'
-#ifndef LANG0
-      include 'COMMON.LANGEVIN'
-#else
-      include 'COMMON.LANGEVIN.lang0'
-#endif
-      include 'COMMON.IOUNITS'
-      include 'COMMON.TIME1'
-      integer i,j
-      logical lprn /.false./
-      logical osob
-      double precision dtdi,massvec(maxres2),Gcopy(maxres2,maxres2),
-     &  Ghalf(mmaxres2),sqreig(maxres2), invsqreig(maxres2), Gcopytmp,
-     &  Gsqrptmp, Gsqrmtmp, Gvec2tmp,Gvectmp(maxres2,maxres2)
-      double precision work(8*maxres6)
-      integer iwork(maxres6)
-      common /przechowalnia/ Gcopy,Ghalf,invsqreig,Gvectmp
-c
-c Set up the matrix of the (dC,dX)-->(C,X) transformation (A), the
-c inertia matrix (Gmat) and the inverse of the inertia matrix (Ginv)
-c
-c Determine the number of degrees of freedom (dimen) and the number of 
-c sites (dimen1)
-      dimen=(nct-nnt+1)+nside
-      dimen1=(nct-nnt)+(nct-nnt+1)
-      dimen3=dimen*3
-#ifdef MPI
-      if (nfgtasks.gt.1) then
-      time00=MPI_Wtime()
-      call MPI_Bcast(5,1,MPI_INTEGER,king,FG_COMM,IERROR)
-      time_Bcast=time_Bcast+MPI_Wtime()-time00
-      call int_bounds(dimen,igmult_start,igmult_end)
-      igmult_start=igmult_start-1
-      call MPI_Allgather(3*igmult_start,1,MPI_INTEGER,
-     &    ng_start(0),1,MPI_INTEGER,FG_COMM,IERROR)
-      my_ng_count=igmult_end-igmult_start
-      call MPI_Allgather(3*my_ng_count,1,MPI_INTEGER,ng_counts(0),1,
-     &    MPI_INTEGER,FG_COMM,IERROR)
-      write (iout,*) 'Processor:',fg_rank,' CG group',kolor,
-     & ' absolute rank',myrank,' igmult_start',igmult_start,
-     & ' igmult_end',igmult_end,' count',my_ng_count
-      write (iout,*) "ng_start",(ng_start(i),i=0,nfgtasks-1)
-      write (iout,*) "ng_counts",(ng_counts(i),i=0,nfgtasks-1)
-      call flush(iout)
-      else
-#endif
-      igmult_start=1
-      igmult_end=dimen
-      my_ng_count=dimen
-#ifdef MPI
-      endif
-#endif
-c      write (iout,*) "dimen",dimen," dimen1",dimen1," dimen3",dimen3
-c  Zeroing out A and fricmat
-      do i=1,dimen
-        do j=1,dimen
-          A(i,j)=0.0D0     
-        enddo	 
-      enddo
-c  Diagonal elements of the dC part of A and the respective friction coefficients
-      ind=1
-      ind1=0
-      do i=nnt,nct-1
-        ind=ind+1
-        ind1=ind1+1
-        coeff=0.25d0*IP
-        massvec(ind1)=mp
-        Gmat(ind,ind)=coeff
-        A(ind1,ind)=0.5d0
-      enddo
-      
-c  Off-diagonal elements of the dC part of A 
-      k=3
-      do i=1,nct-nnt
-        do j=1,i
-          A(i,j)=1.0d0
-        enddo
-      enddo
-c  Diagonal elements of the dX part of A and the respective friction coefficients
-      m=nct-nnt
-      m1=nct-nnt+1
-      ind=0
-      ind1=0
-      do i=nnt,nct
-        ind=ind+1
-        ii = ind+m
-        iti=itype(i)
-        massvec(ii)=msc(iti)
-        if (iti.ne.10) then
-          ind1=ind1+1
-          ii1= ind1+m1
-          A(ii,ii1)=1.0d0
-          Gmat(ii1,ii1)=ISC(iti)
-        endif
-      enddo
-c  Off-diagonal elements of the dX part of A
-      ind=0
-      k=nct-nnt
-      do i=nnt,nct
-        iti=itype(i)
-        ind=ind+1
-        do j=nnt,i
-          ii = ind
-          jj = j-nnt+1
-          A(k+ii,jj)=1.0d0
-        enddo
-      enddo
-      if (lprn) then
-        write (iout,*)
-        write (iout,*) "Vector massvec"
-        do i=1,dimen1
-          write (iout,*) i,massvec(i)
-        enddo
-        write (iout,'(//a)') "A"
-        call matout(dimen,dimen1,maxres2,maxres2,A)
-      endif
-
-c Calculate the G matrix (store in Gmat)
-      do k=1,dimen
-       do i=1,dimen
-         dtdi=0.0d0
-         do j=1,dimen1
-           dtdi=dtdi+A(j,k)*A(j,i)*massvec(j)
-         enddo
-         Gmat(k,i)=Gmat(k,i)+dtdi
-       enddo
-      enddo 
-      
-      if (lprn) then
-        write (iout,'(//a)') "Gmat"
-        call matout(dimen,dimen,maxres2,maxres2,Gmat)
-      endif
-      do i=1,dimen
-        do j=1,dimen
-          Ginv(i,j)=0.0d0
-          Gcopy(i,j)=Gmat(i,j)
-        enddo
-        Ginv(i,i)=1.0d0
-      enddo
-c Invert the G matrix
-      call MATINVERT(dimen,maxres2,Gcopy,Ginv,osob)
-      if (lprn) then
-        write (iout,'(//a)') "Ginv"
-        call matout(dimen,dimen,maxres2,maxres2,Ginv)
-      endif
-#ifdef MPI
-      if (nfgtasks.gt.1) then
-        myginv_ng_count=maxres2*my_ng_count
-        call MPI_Allgather(maxres2*igmult_start,1,MPI_INTEGER,
-     &    nginv_start(0),1,MPI_INTEGER,FG_COMM,IERROR)
-        call MPI_Allgather(myginv_ng_count,1,MPI_INTEGER,
-     &    nginv_counts(0),1,MPI_INTEGER,FG_COMM,IERROR)
-        if (lprn .and. (me.eq.king .or. .not. out1file) ) then
-          write (iout,*) "nginv_start",(nginv_start(i),i=0,nfgtasks-1)
-          write (iout,*) "nginv_counts",(nginv_counts(i),i=0,nfgtasks-1)
-          call flush(iout)
-        endif
-c        call MPI_Scatterv(ginv(1,1),nginv_counts(0),
-c     &    nginv_start(0),MPI_DOUBLE_PRECISION,ginv,
-c     &    myginv_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
-c        call MPI_Barrier(FG_COMM,IERR)
-        time00=MPI_Wtime()
-        call MPI_Scatterv(ginv(1,1),nginv_counts(0),
-     &    nginv_start(0),MPI_DOUBLE_PRECISION,gcopy(1,1),
-     &    myginv_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
-#ifdef TIMING
-        time_scatter_ginv=time_scatter_ginv+MPI_Wtime()-time00
-#endif
-        do i=1,dimen
-          do j=1,2*my_ng_count
-            ginv(j,i)=gcopy(i,j)
-          enddo
-        enddo
-c        write (iout,*) "Master's chunk of ginv"
-c        call MATOUT2(my_ng_count,dimen,maxres2,maxres2,ginv)
-      endif
-#endif
-      if (osob) then
-        write (iout,*) "The G matrix is singular."
-        stop
-      endif
-c Compute G**(-1/2) and G**(1/2) 
-      ind=0
-      do i=1,dimen
-        do j=1,i
-          ind=ind+1
-          Ghalf(ind)=Gmat(i,j)
-        enddo
-      enddo
-      call gldiag(maxres2,dimen,dimen,Ghalf,work,Geigen,Gvec,
-     &  ierr,iwork)
-      if (lprn) then
-        write (iout,'(//a)') 
-     &   "Eigenvectors and eigenvalues of the G matrix"
-        call eigout(dimen,dimen,maxres2,maxres2,Gvec,Geigen)
-      endif
-
-      do i=1,dimen
-        sqreig(i)=dsqrt(Geigen(i))
-        invsqreig(i)=1.d0/sqreig(i)
-      enddo
-      do i=1,dimen
-         do j=1,dimen
-            Gvectmp(i,j)=Gvec(j,i)
-         enddo
-      enddo
-
-      do i=1,dimen
-        do j=1,dimen
-          Gsqrptmp=0.0d0
-          Gsqrmtmp=0.0d0
-          Gcopytmp=0.0d0
-          do k=1,dimen
-c             Gvec2tmp=Gvec(i,k)*Gvec(j,k)
-             Gvec2tmp=Gvec(k,i)*Gvec(k,j)
-             Gsqrptmp=Gsqrptmp+Gvec2tmp*sqreig(k)
-             Gsqrmtmp=Gsqrmtmp+Gvec2tmp*invsqreig(k)
-             Gcopytmp=Gcopytmp+Gvec2tmp*Geigen(k)
-          enddo
-          Gsqrp(i,j)=Gsqrptmp
-          Gsqrm(i,j)=Gsqrmtmp
-          Gcopy(i,j)=Gcopytmp
-        enddo
-      enddo
-
-      do i=1,dimen
-         do j=1,dimen
-            Gvec(i,j)=Gvectmp(j,i)
-         enddo
-      enddo
-
-      if (lprn) then
-        write (iout,*) "Comparison of original and restored G"
-        do i=1,dimen
-          do j=1,dimen
-            write (iout,'(2i5,5f10.5)') i,j,Gmat(i,j),Gcopy(i,j),
-     &        Gmat(i,j)-Gcopy(i,j),Gsqrp(i,j),Gsqrm(i,j)
-          enddo
-        enddo
-      endif
-      return
-      end 
-c-------------------------------------------------------------------------------
-      SUBROUTINE EIGOUT(NC,NR,LM2,LM3,A,B)
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.IOUNITS'
-      double precision A(LM2,LM3),B(LM2)
-      KA=1
-      KC=6
-    1 KB=MIN0(KC,NC)
-      WRITE(IOUT,600) (I,I=KA,KB)
-      WRITE(IOUT,601) (B(I),I=KA,KB)
-      WRITE(IOUT,602)
-    2 N=0
-      DO 3  I=1,NR
-      WRITE(IOUT,603) I,(A(I,J),J=KA,KB)
-      N=N+1
-      IF(N.LT.10) GO TO 3
-      WRITE(IOUT,602)
-      N=0
-    3 CONTINUE
-    4 IF (KB.EQ.NC) RETURN
-      KA=KC+1
-      KC=KC+6
-      GO TO 1
-  600 FORMAT (// 9H ROOT NO.,I4,9I11)
-  601 FORMAT (/5X,10(1PE11.4))
-  602 FORMAT (2H  )
-  603 FORMAT (I5,10F11.5)
-  604 FORMAT (1H1)
-      END
-c-------------------------------------------------------------------------------
-      SUBROUTINE MATOUT(NC,NR,LM2,LM3,A)
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.IOUNITS'
-      double precision A(LM2,LM3)
-      KA=1
-      KC=6
-    1 KB=MIN0(KC,NC)
-      WRITE(IOUT,600) (I,I=KA,KB)
-      WRITE(IOUT,602)
-    2 N=0
-      DO 3  I=1,NR
-      WRITE(IOUT,603) I,(A(I,J),J=KA,KB)
-      N=N+1
-      IF(N.LT.10) GO TO 3
-      WRITE(IOUT,602)
-      N=0
-    3 CONTINUE
-    4 IF (KB.EQ.NC) RETURN
-      KA=KC+1
-      KC=KC+6
-      GO TO 1
-  600 FORMAT (//5x,9I11)
-  602 FORMAT (2H  )
-  603 FORMAT (I5,10F11.3)
-  604 FORMAT (1H1)
-      END
-c-------------------------------------------------------------------------------
-      SUBROUTINE MATOUT1(NC,NR,LM2,LM3,A)
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.IOUNITS'
-      double precision A(LM2,LM3)
-      KA=1
-      KC=21
-    1 KB=MIN0(KC,NC)
-      WRITE(IOUT,600) (I,I=KA,KB)
-      WRITE(IOUT,602)
-    2 N=0
-      DO 3  I=1,NR
-      WRITE(IOUT,603) I,(A(I,J),J=KA,KB)
-      N=N+1
-      IF(N.LT.3) GO TO 3
-      WRITE(IOUT,602)
-      N=0
-    3 CONTINUE
-    4 IF (KB.EQ.NC) RETURN
-      KA=KC+1
-      KC=KC+21
-      GO TO 1
-  600 FORMAT (//5x,7(3I5,2x))
-  602 FORMAT (2H  )
-  603 FORMAT (I5,7(3F5.1,2x))
-  604 FORMAT (1H1)
-      END
-c-------------------------------------------------------------------------------
-      SUBROUTINE MATOUT2(NC,NR,LM2,LM3,A)
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.IOUNITS'
-      double precision A(LM2,LM3)
-      KA=1
-      KC=12
-    1 KB=MIN0(KC,NC)
-      WRITE(IOUT,600) (I,I=KA,KB)
-      WRITE(IOUT,602)
-    2 N=0
-      DO 3  I=1,NR
-      WRITE(IOUT,603) I,(A(I,J),J=KA,KB)
-      N=N+1
-      IF(N.LT.3) GO TO 3
-      WRITE(IOUT,602)
-      N=0
-    3 CONTINUE
-    4 IF (KB.EQ.NC) RETURN
-      KA=KC+1
-      KC=KC+12
-      GO TO 1
-  600 FORMAT (//5x,4(3I9,2x))
-  602 FORMAT (2H  )
-  603 FORMAT (I5,4(3F9.3,2x))
-  604 FORMAT (1H1)
-      END
-c---------------------------------------------------------------------------
-      SUBROUTINE ginv_mult(z,d_a_tmp)
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-#ifdef MPI
-      include 'mpif.h'
-      integer ierr
-#endif
-      include 'COMMON.SETUP'
-      include 'COMMON.TIME1'
-      include 'COMMON.MD'
-      double precision z(dimen3),d_a_tmp(dimen3),temp(maxres6),time00
-     &time01
-#ifdef MPI
-      if (nfgtasks.gt.1) then
-        if (fg_rank.eq.0) then
-c The matching BROADCAST for fg processors is called in ERGASTULUM
-          time00=MPI_Wtime()
-          call MPI_Bcast(4,1,MPI_INTEGER,king,FG_COMM,IERROR)
-          time_Bcast=time_Bcast+MPI_Wtime()-time00
-c          print *,"Processor",myrank," BROADCAST iorder in GINV_MULT"
-        endif
-c        write (2,*) "time00",time00
-c        write (2,*) "Before Scatterv"
-c        call flush(2)
-c        write (2,*) "Whole z (for FG master)"
-c        do i=1,dimen
-c          write (2,*) i,z(i)
-c        enddo
-c        call MPI_Barrier(FG_COMM,IERROR)
-        time00=MPI_Wtime()
-        call MPI_Scatterv(z,ng_counts(0),ng_start(0),
-     &    MPI_DOUBLE_PRECISION,
-     &    z,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
-c        write (2,*) "My chunk of z"
-c        do i=1,3*my_ng_count
-c          write (2,*) i,z(i)
-c        enddo
-c        write (2,*) "After SCATTERV"
-c        call flush(2)
-c        write (2,*) "MPI_Wtime",MPI_Wtime()
-        time_scatter=time_scatter+MPI_Wtime()-time00
-#ifdef TIMING
-        time_scatter_ginvmult=time_scatter_ginvmult+MPI_Wtime()-time00
-#endif
-c        write (2,*) "time_scatter",time_scatter
-c        write (2,*) "dimen",dimen," dimen3",dimen3," my_ng_count",
-c     &    my_ng_count
-c        call flush(2)
-        time01=MPI_Wtime()
-        do k=0,2
-          do i=1,dimen
-            ind=(i-1)*3+k+1
-            temp(ind)=0.0d0
-            do j=1,my_ng_count
-c              write (2,*) "k,i,j,ind",k,i,j,ind,(j-1)*3+k+1,
-c     &         Ginv(i,j),z((j-1)*3+k+1),
-c     &          Ginv(i,j)*z((j-1)*3+k+1)
-c              temp(ind)=temp(ind)+Ginv(i,j)*z((j-1)*3+k+1)
-              temp(ind)=temp(ind)+Ginv(j,i)*z((j-1)*3+k+1)
-            enddo
-          enddo 
-        enddo
-        time_ginvmult=time_ginvmult+MPI_Wtime()-time01
-c        write (2,*) "Before REDUCE"
-c        call flush(2)
-c        write (2,*) "z before reduce"
-c        do i=1,dimen
-c          write (2,*) i,temp(i)
-c        enddo
-        time00=MPI_Wtime()
-        call MPI_Reduce(temp(1),d_a_tmp(1),dimen3,MPI_DOUBLE_PRECISION,
-     &      MPI_SUM,king,FG_COMM,IERR)
-        time_reduce=time_reduce+MPI_Wtime()-time00
-c        write (2,*) "After REDUCE"
-c        call flush(2)
-      else
-#endif
-#ifdef TIMING
-        time01=MPI_Wtime()
-#endif
-        do k=0,2
-          do i=1,dimen
-            ind=(i-1)*3+k+1
-            d_a_tmp(ind)=0.0d0
-            do j=1,dimen
-c              write (2,*) "k,i,j,ind",k,i,j,ind,(j-1)*3+k+1
-c              call flush(2)
-c     &         Ginv(i,j),z((j-1)*3+k+1),
-c     &          Ginv(i,j)*z((j-1)*3+k+1)
-              d_a_tmp(ind)=d_a_tmp(ind)
-     &                         +Ginv(j,i)*z((j-1)*3+k+1)
-c              d_a_tmp(ind)=d_a_tmp(ind)
-c     &                         +Ginv(i,j)*z((j-1)*3+k+1)
-            enddo
-          enddo 
-        enddo
-#ifdef TIMING
-        time_ginvmult=time_ginvmult+MPI_Wtime()-time01
-#endif
-#ifdef MPI
-      endif
-#endif
-      return
-      end
-c---------------------------------------------------------------------------
-#ifdef GINV_MULT
-      SUBROUTINE ginv_mult_test(z,d_a_tmp)
-      include 'DIMENSIONS'
-      integer dimen
-c      include 'COMMON.MD'
-      double precision z(dimen),d_a_tmp(dimen)
-      double precision ztmp(dimen/3),dtmp(dimen/3)
-
-c      do i=1,dimen
-c        d_a_tmp(i)=0.0d0
-c        do j=1,dimen
-c          d_a_tmp(i)=d_a_tmp(i)+Ginv(i,j)*z(j)
-c        enddo
-c      enddo
-c
-c      return
-
-!ibm* unroll(3)
-      do k=0,2
-       do j=1,dimen/3
-        ztmp(j)=z((j-1)*3+k+1)
-       enddo
-
-       call alignx(16,ztmp(1))
-       call alignx(16,dtmp(1))
-       call alignx(16,Ginv(1,1)) 
-
-       do i=1,dimen/3
-        dtmp(i)=0.0d0
-        do j=1,dimen/3
-           dtmp(i)=dtmp(i)+Ginv(i,j)*ztmp(j)
-        enddo
-       enddo
-       do i=1,dimen/3
-        ind=(i-1)*3+k+1
-        d_a_tmp(ind)=dtmp(i)
-       enddo 
-      enddo
-      return
-      end
-#endif
-c---------------------------------------------------------------------------
-      SUBROUTINE fricmat_mult(z,d_a_tmp)
-      include 'DIMENSIONS'
-#ifdef MPI
-      include 'mpif.h'
-      integer IERROR
-#endif
-      include 'COMMON.MD'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.SETUP'
-      include 'COMMON.TIME1'
-#ifndef LANG0
-      include 'COMMON.LANGEVIN'
-#else
-      include 'COMMON.LANGEVIN.lang0'
-#endif
-      double precision z(dimen3),d_a_tmp(dimen3),temp(maxres6),time00
-     &time01
-#ifdef MPI
-      if (nfgtasks.gt.1) then
-        if (fg_rank.eq.0) then
-c The matching BROADCAST for fg processors is called in ERGASTULUM
-          time00=MPI_Wtime()
-          call MPI_Bcast(9,1,MPI_INTEGER,king,FG_COMM,IERROR)
-          time_Bcast=time_Bcast+MPI_Wtime()-time00
-c          print *,"Processor",myrank," BROADCAST iorder in FRICMAT_MULT"
-        endif
-c        call MPI_Barrier(FG_COMM,IERROR)
-        time00=MPI_Wtime()
-        call MPI_Scatterv(z,ng_counts(0),ng_start(0),
-     &    MPI_DOUBLE_PRECISION,
-     &    z,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
-c        write (2,*) "My chunk of z"
-c        do i=1,3*my_ng_count
-c          write (2,*) i,z(i)
-c        enddo
-        time_scatter=time_scatter+MPI_Wtime()-time00
-#ifdef TIMING
-        time_scatter_fmatmult=time_scatter_fmatmult+MPI_Wtime()-time00
-#endif
-        time01=MPI_Wtime()
-        do k=0,2
-          do i=1,dimen
-            ind=(i-1)*3+k+1
-            temp(ind)=0.0d0
-            do j=1,my_ng_count
-              temp(ind)=temp(ind)-fricmat(j,i)*z((j-1)*3+k+1)
-            enddo
-          enddo 
-        enddo
-        time_fricmatmult=time_fricmatmult+MPI_Wtime()-time01
-c        write (2,*) "Before REDUCE"
-c        write (2,*) "d_a_tmp before reduce"
-c        do i=1,dimen3
-c          write (2,*) i,temp(i)
-c        enddo
-c        call flush(2)
-        time00=MPI_Wtime()
-        call MPI_Reduce(temp(1),d_a_tmp(1),dimen3,MPI_DOUBLE_PRECISION,
-     &      MPI_SUM,king,FG_COMM,IERR)
-        time_reduce=time_reduce+MPI_Wtime()-time00
-c        write (2,*) "After REDUCE"
-c        call flush(2)
-      else
-#endif
-#ifdef TIMING
-        time01=MPI_Wtime()
-#endif
-        do k=0,2
-         do i=1,dimen
-          ind=(i-1)*3+k+1
-          d_a_tmp(ind)=0.0d0
-          do j=1,dimen
-             d_a_tmp(ind)=d_a_tmp(ind)
-     &                           -fricmat(j,i)*z((j-1)*3+k+1)
-          enddo
-         enddo 
-        enddo
-#ifdef TIMING
-        time_fricmatmult=time_fricmatmult+MPI_Wtime()-time01
-#endif
-#ifdef MPI
-      endif
-#endif
-c      write (iout,*) "Vector d_a"
-c      do i=1,dimen3
-c        write (2,*) i,d_a_tmp(i)
-c      enddo
-      return
-      end