--- /dev/null
+ module REMD
+!-----------------------------------------------------------------------------
+ use io_units
+ use MD_data
+ use REMD_data
+ use muca_md
+
+ implicit none
+!-----------------------------------------------------------------------------
+!
+!
+!-----------------------------------------------------------------------------
+ contains
+!-----------------------------------------------------------------------------
+! lagrangian_lesyng.F
+!-----------------------------------------------------------------------------
+ subroutine lagrangian
+!-------------------------------------------------------------------------
+! This subroutine contains the total lagrangain from which the accelerations
+! are obtained. For numerical gradient checking, the derivetive of the
+! lagrangian in the velocities and coordinates are calculated seperately
+!-------------------------------------------------------------------------
+! implicit real*8 (a-h,o-z)
+! include 'DIMENSIONS'
+ use comm_cipiszcze
+ use energy_data
+ use geometry_data, only: nres
+ use control_data !el, only: mucadyn,lmuca
+#ifdef MPI
+ include 'mpif.h'
+ real(kind=8) :: time00
+#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,itime
+ real(kind=8) :: zapas(6*nres) !,muca_factor !maxres6=6*maxres
+ logical :: lprn = .false.
+!el common /cipiszcze/ itime
+ itime = itt_comm
+
+#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 .and. itype(i).ne.ntyp1) 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 .and. itype(i).ne.ntyp1) 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
+
+!d 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 subroutine lagrangian
+!-----------------------------------------------------------------------------
+ subroutine setup_MD_matrices
+
+ use geometry_data, only: nres,nside
+ use control_data
+ use MPI_data
+ use energy_data
+ use geometry, only:int_bounds
+ use md_calc
+! implicit real*8 (a-h,o-z)
+! include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+ integer :: ierror
+ real(kind=8) :: time00
+#endif
+! include 'COMMON.SETUP'
+! 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'
+ logical :: lprn = .false.
+ logical :: osob
+ real(kind=8) :: dtdi
+ real(kind=8),dimension(2*nres) :: massvec,sqreig !(maxres2) maxres2=2*maxres
+!el real(kind=8),dimension(:),allocatable :: Ghalf
+!el real(kind=8),dimension(2*nres*(2*nres+1)/2) :: Ghalf !(mmaxres2) (mmaxres2=(maxres2*(maxres2+1)/2))
+!el real(kind=8),dimension(2*nres,2*nres) :: Gcopy !(maxres2,maxres2)
+!el real(kind=8),dimension(:,:),allocatable :: Gcopy
+ real(kind=8),dimension(8*6*nres) :: work !(8*maxres6)
+ integer,dimension(6*nres) :: iwork !(maxres6) maxres6=6*maxres
+!el common /przechowalnia/ Gcopy,Ghalf
+ real(kind=8) :: coeff
+ integer :: i,j,ind,ind1,k,ii,jj,m,m1,ii1,iti,nres2,ierr
+ nres2=2*nres
+
+ if(.not.allocated(Gcopy)) allocate(Gcopy(nres2,nres2)) !(maxres2,maxres2)
+ if(.not.allocated(Ghalf)) allocate(Ghalf(nres2*(nres2+1)/2)) !mmaxres2=(maxres2*(maxres+1)/2)
+!
+! Set up the matrix of the (dC,dX)-->(C,X) transformation (A), the
+! inertia matrix (Gmat) and the inverse of the inertia matrix (Ginv)
+!
+! Determine the number of degrees of freedom (dimen) and the number of
+! 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
+! write (iout,*) "dimen",dimen," dimen1",dimen1," dimen3",dimen3
+! Zeroing out A and fricmat
+ do i=1,dimen
+ do j=1,dimen
+ A(i,j)=0.0D0
+ enddo
+ enddo
+! 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
+
+! 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
+! Diagonal elements of the dX part of A and the respective friction coefficients
+ m=nct-nnt
+ m1=nct-nnt+1
+ ind=0
+ ind1=0
+ msc(ntyp1)=1.0d0
+ do i=nnt,nct
+ ind=ind+1
+ ii = ind+m
+ iti=itype(i)
+ massvec(ii)=msc(iabs(iti))
+ if (iti.ne.10 .and. iti.ne.ntyp1) then
+ ind1=ind1+1
+ ii1= ind1+m1
+ A(ii,ii1)=1.0d0
+ Gmat(ii1,ii1)=ISC(iabs(iti))
+ endif
+ enddo
+! 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,nres2,nres2,A)
+ endif
+
+! 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,nres2,nres2,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
+! Invert the G matrix
+ call MATINVERT(dimen,nres2,Gcopy,Ginv,osob)
+ if (lprn) then
+ write (iout,'(//a)') "Ginv"
+ call matout(dimen,dimen,nres2,nres2,Ginv)
+ endif
+#ifdef MPI
+ if (nfgtasks.gt.1) then
+ myginv_ng_count=nres2*my_ng_count
+ call MPI_Allgather(nres2*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)
+ 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)
+! call MPI_Scatterv(ginv(1,1),nginv_counts(0),
+! & nginv_start(0),MPI_DOUBLE_PRECISION,ginv,
+! & myginv_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
+! 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
+! write (iout,*) "Master's chunk of ginv"
+! call MATOUT2(my_ng_count,dimen,maxres2,maxres2,ginv)
+ endif
+#endif
+ if (osob) then
+ write (iout,*) "The G matrix is singular."
+ stop
+ endif
+! 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(nres2,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,nres2,nres2,Gvec,Geigen)
+ endif
+ do i=1,dimen
+ sqreig(i)=dsqrt(Geigen(i))
+ enddo
+ do i=1,dimen
+ do j=1,dimen
+ Gsqrp(i,j)=0.0d0
+ Gsqrm(i,j)=0.0d0
+ Gcopy(i,j)=0.0d0
+ do k=1,dimen
+ Gsqrp(i,j)=Gsqrp(i,j)+Gvec(i,k)*Gvec(j,k)*sqreig(k)
+ Gsqrm(i,j)=Gsqrm(i,j)+Gvec(i,k)*Gvec(j,k)/sqreig(k)
+ Gcopy(i,j)=Gcopy(i,j)+Gvec(i,k)*Gvec(j,k)*Geigen(k)
+ enddo
+ 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
+! deallocate(Gcopy)
+ return
+ end subroutine setup_MD_matrices
+!-----------------------------------------------------------------------------
+ subroutine EIGOUT(NC,NR,LM2,LM3,A,B)
+
+! implicit real*8 (a-h,o-z)
+! include 'DIMENSIONS'
+! include 'COMMON.IOUNITS'
+ integer :: LM2,LM3,NC,NR,KA,KC,KB,I,J,N
+ real(kind=8) :: 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 subroutine EIGOUT
+!-----------------------------------------------------------------------------
+ subroutine MATOUT(NC,NR,LM2,LM3,A)
+
+! implicit real*8 (a-h,o-z)
+! include 'DIMENSIONS'
+! include 'COMMON.IOUNITS'
+ integer :: LM2,LM3,NC,NR,KA,KC,KB,I,J,N
+ real(kind=8) :: 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 subroutine MATOUT
+!-----------------------------------------------------------------------------
+ subroutine MATOUT1(NC,NR,LM2,LM3,A)
+
+! implicit real*8 (a-h,o-z)
+! include 'DIMENSIONS'
+! include 'COMMON.IOUNITS'
+ integer :: LM2,LM3,NC,NR,KA,KC,KB,I,J,N
+ real(kind=8) :: 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 subroutine MATOUT1
+!-----------------------------------------------------------------------------
+ subroutine MATOUT2(NC,NR,LM2,LM3,A)
+
+! implicit real*8 (a-h,o-z)
+! include 'DIMENSIONS'
+! include 'COMMON.IOUNITS'
+ integer :: I,J,KA,KC,KB,N
+ integer :: LM2,LM3,NC,NR
+ real(kind=8) :: 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 subroutine MATOUT2
+!-----------------------------------------------------------------------------
+ subroutine ginv_mult(z,d_a_tmp)
+
+ use geometry_data, only: nres
+ use control_data
+ use MPI_data
+! implicit real*8 (a-h,o-z)
+! include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+ integer :: ierr,ierror
+#endif
+! include 'COMMON.SETUP'
+! include 'COMMON.TIME1'
+! include 'COMMON.MD'
+ real(kind=8),dimension(dimen3) :: z,z1,d_a_tmp
+ real(kind=8),dimension(6*nres) :: temp !(maxres6) maxres6=6*maxres
+ real(kind=8) :: time00,time01
+ integer :: i,j,k,ind
+#ifdef MPI
+ if (nfgtasks.gt.1) then
+ if (fg_rank.eq.0) then
+! 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
+! print *,"Processor",myrank," BROADCAST iorder in GINV_MULT"
+ endif
+! write (2,*) "time00",time00
+! write (2,*) "Before Scatterv"
+! call flush(2)
+! write (2,*) "Whole z (for FG master)"
+! do i=1,dimen
+! write (2,*) i,z(i)
+! enddo
+! call MPI_Barrier(FG_COMM,IERROR)
+ time00=MPI_Wtime()
+!elwrite(iout,*) "do tej pory jest OK, MPI_Scatterv w ginv_mult"
+ call MPI_Scatterv(z,ng_counts(0),ng_start(0),&
+ MPI_DOUBLE_PRECISION,&
+ z1,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
+! write (2,*) "My chunk of z"
+! do i=1,3*my_ng_count
+! write (2,*) i,z(i)
+! enddo
+! write (2,*) "After SCATTERV"
+! call flush(2)
+! 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
+! write (2,*) "time_scatter",time_scatter
+! write (2,*) "dimen",dimen," dimen3",dimen3," my_ng_count",
+! & my_ng_count
+! 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
+! write (2,*) "k,i,j,ind",k,i,j,ind,(j-1)*3+k+1,
+! & Ginv(i,j),z((j-1)*3+k+1),
+! & Ginv(i,j)*z((j-1)*3+k+1)
+! temp(ind)=temp(ind)+Ginv(i,j)*z((j-1)*3+k+1)
+ temp(ind)=temp(ind)+Ginv(j,i)*z1((j-1)*3+k+1)
+ enddo
+ enddo
+ enddo
+ time_ginvmult=time_ginvmult+MPI_Wtime()-time01
+! write (2,*) "Before REDUCE"
+! call flush(2)
+! write (2,*) "z before reduce"
+! do i=1,dimen
+! write (2,*) i,temp(i)
+! 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
+! write (2,*) "After REDUCE"
+! 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
+! write (2,*) "k,i,j,ind",k,i,j,ind,(j-1)*3+k+1
+! call flush(2)
+! & Ginv(i,j),z((j-1)*3+k+1),
+! & 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)
+! d_a_tmp(ind)=d_a_tmp(ind)
+! & +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 subroutine ginv_mult
+!-----------------------------------------------------------------------------
+#ifdef GINV_MULT
+ subroutine ginv_mult_test(z,d_a_tmp)
+
+! include 'DIMENSIONS'
+!el integer :: dimen
+! include 'COMMON.MD'
+ real(kind=8),dimension(dimen) :: z,d_a_tmp
+ real(kind=8),dimension(dimen/3) :: ztmp,dtmp
+ integer :: i,j,k,ind
+! do i=1,dimen
+! d_a_tmp(i)=0.0d0
+! do j=1,dimen
+! d_a_tmp(i)=d_a_tmp(i)+Ginv(i,j)*z(j)
+! enddo
+! enddo
+!
+! 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 subroutine ginv_mult_test
+#endif
+!-----------------------------------------------------------------------------
+ subroutine fricmat_mult(z,d_a_tmp)
+
+ use geometry_data, only: nres
+ use control_data
+ use MPI_data
+! include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+ integer :: IERROR,ierr
+#endif
+! include 'COMMON.MD'
+! include 'COMMON.IOUNITS'
+! include 'COMMON.SETUP'
+! include 'COMMON.TIME1'
+!#ifndef LANG0
+! include 'COMMON.LANGEVIN'
+!#else
+! include 'COMMON.LANGEVIN.lang0'
+!#endif
+ real(kind=8),dimension(dimen3) :: z,z1,d_a_tmp
+ real(kind=8),dimension(6*nres) :: temp !(maxres6) maxres6=6*maxres
+ real(kind=8) :: time00,time01
+ integer :: i,j,k,ind,nres2
+ nres2=2*nres
+!el if(.not.allocated(fricmat)) allocate(fricmat(nres2,nres2))
+
+#ifdef MPI
+ if (nfgtasks.gt.1) then
+ if (fg_rank.eq.0) then
+! 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
+! print *,"Processor",myrank," BROADCAST iorder in FRICMAT_MULT"
+ endif
+! call MPI_Barrier(FG_COMM,IERROR)
+ time00=MPI_Wtime()
+ call MPI_Scatterv(z,ng_counts(0),ng_start(0),&
+ MPI_DOUBLE_PRECISION,&
+ z1,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
+! write (2,*) "My chunk of z"
+! do i=1,3*my_ng_count
+! write (2,*) i,z(i)
+! 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)*z1((j-1)*3+k+1)
+ enddo
+ enddo
+ enddo
+ time_fricmatmult=time_fricmatmult+MPI_Wtime()-time01
+! write (2,*) "Before REDUCE"
+! write (2,*) "d_a_tmp before reduce"
+! do i=1,dimen3
+! write (2,*) i,temp(i)
+! enddo
+! 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
+! write (2,*) "After REDUCE"
+! 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
+! write (iout,*) "Vector d_a"
+! do i=1,dimen3
+! write (2,*) i,d_a_tmp(i)
+! enddo
+ return
+ end subroutine fricmat_mult
+!-----------------------------------------------------------------------------
+!-----------------------------------------------------------------------------
+ end module REMD
projects / unres4.git / blobdiff