+++ /dev/null
- 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
projects / unres.git / blobdiff