2 !-----------------------------------------------------------------------------
9 !-----------------------------------------------------------------------------
12 !-----------------------------------------------------------------------------
14 !-----------------------------------------------------------------------------
16 !-----------------------------------------------------------------------------
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'
27 use geometry_data, only: nres
28 use control_data !el, only: mucadyn,lmuca
31 real(kind=8) :: time00
33 ! include 'COMMON.VAR'
34 ! include 'COMMON.CHAIN'
35 ! include 'COMMON.DERIV'
36 ! include 'COMMON.GEO'
37 ! include 'COMMON.LOCAL'
38 ! include 'COMMON.INTERACT'
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)
48 real(kind=8) :: rscheck(dimen),rsold(dimen)
50 logical :: lprn = .false.
51 !el common /cipiszcze/ itime
59 write (iout,*) "Potential forces backbone"
61 write (iout,'(i5,3e15.5,5x,3e15.5)')i,(-gcart(j,i),j=1,3)
63 write (iout,*) "Potential forces sidechain"
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)
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)
79 rs(ind+1)=-gxcart(j,i)
87 write(iout,*) "RHS of the 5-diag equations system"
93 call FDISYS (dimen,DM,DU1,DU2,rs,xsolv)
95 write (iout,*) "Solution of the 5-diagonal equations system"
97 write (iout,'(i5,f10.5)') i,xsolv(i)
102 rscheck(1)=DMorig(1)*xsolv(1)+DU1orig(1)*xsolv(2)+&
104 rscheck(2)=DU1orig(1)*xsolv(1)+DMorig(2)*xsolv(2)+&
105 DU1orig(2)*xsolv(3)+DU2orig(2)*xsolv(4)
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)
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)*&
116 rscheck(dimen)=DU2orig(dimen-2)*xsolv(dimen-2)+DU1orig(dimen-1)*&
117 xsolv(dimen-1)+DMorig(dimen)*xsolv(dimen)
120 write(iout,*) "i",i,"rsold",rsold(i),"rscheck",rscheck(i),&
121 "ratio",rscheck(i)/rsold(i)
128 if (itype(i,1).eq.10 .or. itype(i,mnum).eq.ntyp1_molec(mnum))then
133 d_a(j,i+nres)=xsolv(ind+1)
140 write (iout,'(i3,3f10.5)') i,(d_a(j,i),j=1,3)
143 write (iout,'(i3,3f10.5)') i,(d_a(j,i+nres),j=1,3)
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
154 d_a(j,i)=d_a(j,i+1)-d_a(j,i)
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)
167 write(iout,*) 'acceleration 3D FIVEDIAG'
168 write (iout,'(i3,3f10.5,3x,3f10.5)') 0,(d_a(j,0),j=1,3)
170 write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_a(j,i),j=1,3)
173 write (iout,'(i3,3f10.5,3x,3f10.5)') &
174 i+nres,(d_a(j,i+nres),j=1,3)
184 write (iout,*) "Potential forces backbone"
187 if (lprn) write (iout,'(i5,3e15.5,5x,3e15.5)') &
188 i,(-gcart(j,i),j=1,3)
191 zapas(ind)=-gcart(j,i)
194 if (lprn) write (iout,*) "Potential forces sidechain"
197 if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
199 if (lprn) write (iout,'(i5,3e15.5,5x,3e15.5)') &
200 i,(-gxcart(j,i),j=1,3)
203 zapas(ind)=-gxcart(j,i)
208 call ginv_mult(zapas,d_a_work)
217 d_a(j,i)=d_a_work(ind)
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)&
227 d_a(j,i+nres)=d_a_work(ind)
235 if(mucadyn.gt.0) call muca_update(potE)
236 factor=muca_factor(potE)*t_bath*Rb
238 !d print *,'lmuca ',factor,potE
240 d_a(j,0)=d_a(j,0)*factor
244 d_a(j,i)=d_a(j,i)*factor
249 d_a(j,i+nres)=d_a(j,i+nres)*factor
256 write(iout,*) 'acceleration 3D'
257 write (iout,'(i3,3f10.5,3x,3f10.5)') 0,(d_a(j,0),j=1,3)
259 write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_a(j,i),j=1,3)
262 write (iout,'(i3,3f10.5,3x,3f10.5)') &
263 i+nres,(d_a(j,i+nres),j=1,3)
267 time_lagrangian=time_lagrangian+MPI_Wtime()-time00
270 end subroutine lagrangian
271 !-----------------------------------------------------------------------------
272 subroutine setup_MD_matrices
274 use geometry_data, only: nres,nside
278 use geometry, only:int_bounds
280 ! implicit real*8 (a-h,o-z)
281 ! include 'DIMENSIONS'
285 real(kind=8) :: time00
286 real(kind=8) ,allocatable, dimension(:) :: DDM,DDU1,DDU2
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'
297 ! include 'COMMON.LANGEVIN'
299 ! include 'COMMON.LANGEVIN.lang0'
301 ! include 'COMMON.IOUNITS'
302 ! include 'COMMON.TIME1'
303 logical :: lprn = .false.
306 real(kind=8),allocatable,dimension(:,:) :: Bmat,matmult
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
322 print *,"just entered"
326 write (iout,*) "before FIVEDIAG"
328 write (iout,*) "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))
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)
339 ! Determine the number of degrees of freedom (dimen) and the number of
341 dimen=(nct-nnt+1)+nside
342 dimen1=(nct-nnt)+(nct-nnt+1)
344 write (iout,*) "nnt",nnt," nct",nct," nside",nside
348 if (iabs(itype(nnt)).eq.10) then
353 DM(1)=DM(1)+isc(iabs(itype(nnt)))
354 DM(2)=msc(iabs(itype(nnt)))+isc(iabs(itype(nnt)))
359 ! if (iabs(itype(i,1)).eq.ntyp1) cycle
361 if (iabs(itype(i,1)).eq.10 .or. iabs(itype(i,1)).eq.ntyp1) then
362 if (iabs(itype(i,1)).eq.10) DM(ind)=DM(ind)+msc(10)
365 DM(ind)=DM(ind)+isc(iabs(itype(i,1)))
366 DM(ind+1)=msc(iabs(itype(i,1)))+isc(iabs(itype(i,1)))
372 if (iabs(itype(nct)).eq.10) then
373 DM(ind)=DM(ind)+msc(10)
376 DM(ind)=DM(ind)+isc(iabs(itype(nct)))
377 DM(ind+1)=msc(iabs(itype(nct)))+isc(iabs(itype(nct)))
386 if (iabs(itype(i,1)).ne.10 .and.iabs(itype((i))).ne.ntyp1 &
388 DU1(ind)=-isc(iabs(itype(i,1)))
400 ! if (iabs(itype(i,1)).eq.ntyp1) cycle
401 write (iout,*) "i",i," itype",itype(i,1),ntyp1
402 if (iabs(itype(i,1)).ne.10 .and. &
403 iabs(itype(i,mnum)).ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
416 write (iout,*) "nind",nind," dimen",dimen
417 if (nind.ne.dimen) then
418 write (iout,*) "ERROR, dimensions differ"
420 call MPI_Finalize(ierr)
424 write (iout,*) "The upper part of the five-diagonal inertia matrix"
426 if (i.lt.dimen-1) then
427 write (iout,'(i3,3f10.5)') i,DM(i),DU1(i),DU2(i)
428 else if (i.eq.dimen-1) then
429 write (iout,'(i3,3f10.5)') i,DM(i),DU1(i)
431 write (iout,'(i3,3f10.5)') i,DM(i)
435 call FDISYP (dimen, DM, DU1, DU2, MARK)
438 write (iout,*) "ERROR: the inertia matrix is not positive definite"
440 call MPI_Finalize(ierr)
443 else if (mark.eq.0) then
444 write (iout,*) "ERROR: the inertia matrix is singular"
446 call MPI_Finalize(ierr)
448 else if (mark.eq.1) then
449 write (iout,*) "The transformed inertia matrix"
451 if (i.lt.dimen-1) then
452 write (iout,'(i3,3f10.5)') i,DM(i),DU1(i),DU2(i)
453 else if (i.eq.dimen-1) then
454 write (iout,'(i3,3f10.5)') i,DM(i),DU1(i)
456 write (iout,'(i3,3f10.5)') i,DM(i)
460 ! Diagonalization of the pentadiagonal matrix
461 allocate(DDU1(2*nres))
462 allocate(DDU2(2*nres))
463 allocate(DDM(2*nres))
471 call quindibisect2(DDM,DDU1,DDU2,dimen,1,dimen,eps1,relfeh,eps2,iz,geigen)
474 "Eigenvalues of the five-diagonal inertia matrix"
476 write (iout,'(i5,f10.5)') i,geigen(i)
485 if (nfgtasks.gt.1) then
487 call MPI_Bcast(5,1,MPI_INTEGER,king,FG_COMM,IERROR)
488 time_Bcast=time_Bcast+MPI_Wtime()-time00
489 call int_bounds(dimen,igmult_start,igmult_end)
490 igmult_start=igmult_start-1
491 call MPI_Allgather(3*igmult_start,1,MPI_INTEGER,&
492 ng_start(0),1,MPI_INTEGER,FG_COMM,IERROR)
493 my_ng_count=igmult_end-igmult_start
494 call MPI_Allgather(3*my_ng_count,1,MPI_INTEGER,ng_counts(0),1,&
495 MPI_INTEGER,FG_COMM,IERROR)
496 write (iout,*) 'Processor:',fg_rank,' CG group',kolor,&
497 ' absolute rank',myrank,' igmult_start',igmult_start,&
498 ' igmult_end',igmult_end,' count',my_ng_count
499 write (iout,*) "ng_start",(ng_start(i),i=0,nfgtasks-1)
500 write (iout,*) "ng_counts",(ng_counts(i),i=0,nfgtasks-1)
510 ! write (iout,*) "dimen",dimen," dimen1",dimen1," dimen3",dimen3
511 ! Zeroing out A and fricmat
517 ! Diagonal elements of the dC part of A and the respective friction coefficients
520 print *,"TUTUTUT?!",nnt,nct-1
525 coeff=0.25d0*IP(mnum)
526 if (mnum.eq.5) mp(mnum)=msc(itype(i,mnum),mnum)
527 print *,i,coeff,mp(mnum)
528 massvec(ind1)=mp(mnum)
534 ! Off-diagonal elements of the dC part of A
541 ! Diagonal elements of the dX part of A and the respective friction coefficients
547 msc(ntyp1_molec(i),i)=1.0d0
557 mscab=msc(iabs(iti),mnum)
561 if (iti.ne.10 .and. iti.ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
565 Gmat(ii1,ii1)=ISC(iabs(iti),mnum)
568 ! Off-diagonal elements of the dX part of A
582 write (iout,*) "Vector massvec"
584 write (iout,*) i,massvec(i)
586 write (iout,'(//a)') "A"
587 call matout(dimen,dimen1,nres2,nres2,A)
590 ! Calculate the G matrix (store in Gmat)
595 dtdi=dtdi+A(j,k)*A(j,i)*massvec(j)
597 Gmat(k,i)=Gmat(k,i)+dtdi
602 write (iout,'(//a)') "Gmat"
603 call matout(dimen,dimen,nres2,nres2,Gmat)
612 ! Invert the G matrix
613 call MATINVERT(dimen,nres2,Gcopy,Ginv,osob)
615 write (iout,'(//a)') "Ginv"
616 call matout(dimen,dimen,nres2,nres2,Ginv)
624 if ((itype(i,1).eq.10).or.(itype(i,mnum).eq.ntyp1_molec(mnum))&
625 .or.(mnum.eq.5)) then
633 Bmat(i-nnt+1+(nct-nnt)+1,j-1)=-1
634 Bmat(i-nnt+1+(nct-nnt)+1,j)=1
637 Bmat(i-nnt+1+(nct-nnt)+1,j-1)=-1
638 Bmat(i-nnt+1+(nct-nnt)+1,j)=1
642 write (iout,*) "j",j," dimen",dimen
644 write (iout,'(//a)') "Bmat"
645 call matout(dimen,dimen,nres2,nres2,Bmat)
648 write(iout,*) "before Gcopy",dimen,nres*2
652 ! write (iout,*) "myij",i,j
655 ! write(iout,*) "i,j,k,l",i,j,k,l
656 Gcopy(i,j)=Gcopy(i,j)+Bmat(k,i)*Gmat(k,l)*Bmat(l,j)
663 write (iout,'(//a)') "Gmat-transformed"
664 call matout(dimen,dimen,nres2,nres2,Gcopy)
667 if (nfgtasks.gt.1) then
668 myginv_ng_count=nres2*my_ng_count
669 call MPI_Allgather(nres2*igmult_start,1,MPI_INTEGER,&
670 nginv_start(0),1,MPI_INTEGER,FG_COMM,IERROR)
671 call MPI_Allgather(myginv_ng_count,1,MPI_INTEGER,&
672 nginv_counts(0),1,MPI_INTEGER,FG_COMM,IERROR)
673 write (iout,*) "nginv_start",(nginv_start(i),i=0,nfgtasks-1)
674 write (iout,*) "nginv_counts",(nginv_counts(i),i=0,nfgtasks-1)
676 ! call MPI_Scatterv(ginv(1,1),nginv_counts(0),
677 ! & nginv_start(0),MPI_DOUBLE_PRECISION,ginv,
678 ! & myginv_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
679 ! call MPI_Barrier(FG_COMM,IERR)
681 call MPI_Scatterv(ginv(1,1),nginv_counts(0),&
682 nginv_start(0),MPI_DOUBLE_PRECISION,gcopy(1,1),&
683 myginv_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
685 time_scatter_ginv=time_scatter_ginv+MPI_Wtime()-time00
692 ! write (iout,*) "Master's chunk of ginv"
693 ! call MATOUT2(my_ng_count,dimen,maxres2,maxres2,ginv)
697 write (iout,*) "The G matrix is singular."
700 ! Compute G**(-1/2) and G**(1/2)
708 call gldiag(nres2,dimen,dimen,Ghalf,work,Geigen,Gvec,&
711 write (iout,'(//a)') &
712 "Eigenvectors and eigenvalues of the G matrix"
713 call eigout(dimen,dimen,nres2,nres2,Gvec,Geigen)
716 sqreig(i)=dsqrt(Geigen(i))
724 Gsqrp(i,j)=Gsqrp(i,j)+Gvec(i,k)*Gvec(j,k)*sqreig(k)
725 Gsqrm(i,j)=Gsqrm(i,j)+Gvec(i,k)*Gvec(j,k)/sqreig(k)
726 Gcopy(i,j)=Gcopy(i,j)+Gvec(i,k)*Gvec(j,k)*Geigen(k)
731 write (iout,*) "Comparison of original and restored G"
734 write (iout,'(2i5,5f10.5)') i,j,Gmat(i,j),Gcopy(i,j),&
735 Gmat(i,j)-Gcopy(i,j),Gsqrp(i,j),Gsqrm(i,j)
742 end subroutine setup_MD_matrices
743 !-----------------------------------------------------------------------------
744 subroutine EIGOUT(NC,NR,LM2,LM3,A,B)
746 ! implicit real*8 (a-h,o-z)
747 ! include 'DIMENSIONS'
748 ! include 'COMMON.IOUNITS'
749 integer :: LM2,LM3,NC,NR,KA,KC,KB,I,J,N
750 real(kind=8) :: A(LM2,LM3),B(LM2)
754 WRITE(IOUT,600) (I,I=KA,KB)
755 WRITE(IOUT,601) (B(I),I=KA,KB)
759 WRITE(IOUT,603) I,(A(I,J),J=KA,KB)
765 4 IF (KB.EQ.NC) RETURN
769 600 FORMAT (// 9H ROOT NO.,I4,9I11)
770 601 FORMAT (/5X,10(1PE11.4))
772 603 FORMAT (I5,10F11.5)
774 end subroutine EIGOUT
775 !-----------------------------------------------------------------------------
776 subroutine MATOUT(NC,NR,LM2,LM3,A)
778 ! implicit real*8 (a-h,o-z)
779 ! include 'DIMENSIONS'
780 ! include 'COMMON.IOUNITS'
781 integer :: LM2,LM3,NC,NR,KA,KC,KB,I,J,N
782 real(kind=8) :: A(LM2,LM3)
786 WRITE(IOUT,600) (I,I=KA,KB)
790 WRITE(IOUT,603) I,(A(I,J),J=KA,KB)
796 4 IF (KB.EQ.NC) RETURN
800 600 FORMAT (//5x,9I11)
802 603 FORMAT (I5,10F11.3)
804 end subroutine MATOUT
805 !-----------------------------------------------------------------------------
806 subroutine MATOUT1(NC,NR,LM2,LM3,A)
808 ! implicit real*8 (a-h,o-z)
809 ! include 'DIMENSIONS'
810 ! include 'COMMON.IOUNITS'
811 integer :: LM2,LM3,NC,NR,KA,KC,KB,I,J,N
812 real(kind=8) :: A(LM2,LM3)
816 WRITE(IOUT,600) (I,I=KA,KB)
820 WRITE(IOUT,603) I,(A(I,J),J=KA,KB)
826 4 IF (KB.EQ.NC) RETURN
830 600 FORMAT (//5x,7(3I5,2x))
832 603 FORMAT (I5,7(3F5.1,2x))
834 end subroutine MATOUT1
835 !-----------------------------------------------------------------------------
836 subroutine MATOUT2(NC,NR,LM2,LM3,A)
838 ! implicit real*8 (a-h,o-z)
839 ! include 'DIMENSIONS'
840 ! include 'COMMON.IOUNITS'
841 integer :: I,J,KA,KC,KB,N
842 integer :: LM2,LM3,NC,NR
843 real(kind=8) :: A(LM2,LM3)
847 WRITE(IOUT,600) (I,I=KA,KB)
851 WRITE(IOUT,603) I,(A(I,J),J=KA,KB)
857 4 IF (KB.EQ.NC) RETURN
861 600 FORMAT (//5x,4(3I9,2x))
863 603 FORMAT (I5,4(3F9.3,2x))
865 end subroutine MATOUT2
866 !-----------------------------------------------------------------------------
867 subroutine ginv_mult(z,d_a_tmp)
869 use geometry_data, only: nres
872 ! implicit real*8 (a-h,o-z)
873 ! include 'DIMENSIONS'
876 integer :: ierr,ierror
878 ! include 'COMMON.SETUP'
879 ! include 'COMMON.TIME1'
880 ! include 'COMMON.MD'
881 real(kind=8),dimension(dimen3) :: z,z1,d_a_tmp
882 real(kind=8),dimension(6*nres) :: temp !(maxres6) maxres6=6*maxres
883 real(kind=8) :: time00,time01
886 if (nfgtasks.gt.1) then
887 if (fg_rank.eq.0) then
888 ! The matching BROADCAST for fg processors is called in ERGASTULUM
890 call MPI_Bcast(4,1,MPI_INTEGER,king,FG_COMM,IERROR)
891 time_Bcast=time_Bcast+MPI_Wtime()-time00
892 ! print *,"Processor",myrank," BROADCAST iorder in GINV_MULT"
894 ! write (2,*) "time00",time00
895 ! write (2,*) "Before Scatterv"
897 ! write (2,*) "Whole z (for FG master)"
901 ! call MPI_Barrier(FG_COMM,IERROR)
903 !elwrite(iout,*) "do tej pory jest OK, MPI_Scatterv w ginv_mult"
904 call MPI_Scatterv(z,ng_counts(0),ng_start(0),&
905 MPI_DOUBLE_PRECISION,&
906 z1,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
907 ! write (2,*) "My chunk of z"
908 ! do i=1,3*my_ng_count
911 ! write (2,*) "After SCATTERV"
913 ! write (2,*) "MPI_Wtime",MPI_Wtime()
914 time_scatter=time_scatter+MPI_Wtime()-time00
916 time_scatter_ginvmult=time_scatter_ginvmult+MPI_Wtime()-time00
918 ! write (2,*) "time_scatter",time_scatter
919 ! write (2,*) "dimen",dimen," dimen3",dimen3," my_ng_count",
928 ! write (2,*) "k,i,j,ind",k,i,j,ind,(j-1)*3+k+1,
929 ! & Ginv(i,j),z((j-1)*3+k+1),
930 ! & Ginv(i,j)*z((j-1)*3+k+1)
931 ! temp(ind)=temp(ind)+Ginv(i,j)*z((j-1)*3+k+1)
932 temp(ind)=temp(ind)+Ginv(j,i)*z1((j-1)*3+k+1)
936 time_ginvmult=time_ginvmult+MPI_Wtime()-time01
937 ! write (2,*) "Before REDUCE"
939 ! write (2,*) "z before reduce"
941 ! write (2,*) i,temp(i)
944 call MPI_Reduce(temp(1),d_a_tmp(1),dimen3,MPI_DOUBLE_PRECISION,&
945 MPI_SUM,king,FG_COMM,IERR)
946 time_reduce=time_reduce+MPI_Wtime()-time00
947 ! write (2,*) "After REDUCE"
959 ! write (2,*) "k,i,j,ind",k,i,j,ind,(j-1)*3+k+1
961 ! & Ginv(i,j),z((j-1)*3+k+1),
962 ! & Ginv(i,j)*z((j-1)*3+k+1)
963 d_a_tmp(ind)=d_a_tmp(ind) &
964 +Ginv(j,i)*z((j-1)*3+k+1)
965 ! d_a_tmp(ind)=d_a_tmp(ind)
966 ! & +Ginv(i,j)*z((j-1)*3+k+1)
971 time_ginvmult=time_ginvmult+MPI_Wtime()-time01
977 end subroutine ginv_mult
978 !-----------------------------------------------------------------------------
980 subroutine ginv_mult_test(z,d_a_tmp)
982 ! include 'DIMENSIONS'
984 ! include 'COMMON.MD'
985 real(kind=8),dimension(dimen) :: z,d_a_tmp
986 real(kind=8),dimension(dimen/3) :: ztmp,dtmp
991 ! d_a_tmp(i)=d_a_tmp(i)+Ginv(i,j)*z(j)
1000 ztmp(j)=z((j-1)*3+k+1)
1003 call alignx(16,ztmp(1))
1004 call alignx(16,dtmp(1))
1005 call alignx(16,Ginv(1,1))
1010 dtmp(i)=dtmp(i)+Ginv(i,j)*ztmp(j)
1015 d_a_tmp(ind)=dtmp(i)
1019 end subroutine ginv_mult_test
1021 !-----------------------------------------------------------------------------
1022 subroutine fricmat_mult(z,d_a_tmp)
1024 use geometry_data, only: nres
1027 ! include 'DIMENSIONS'
1030 integer :: IERROR,ierr
1032 ! include 'COMMON.MD'
1033 ! include 'COMMON.IOUNITS'
1034 ! include 'COMMON.SETUP'
1035 ! include 'COMMON.TIME1'
1037 ! include 'COMMON.LANGEVIN'
1039 ! include 'COMMON.LANGEVIN.lang0'
1041 real(kind=8),dimension(dimen3) :: z,z1,d_a_tmp
1042 real(kind=8),dimension(6*nres) :: temp !(maxres6) maxres6=6*maxres
1043 real(kind=8) :: time00,time01
1044 integer :: i,j,k,ind,nres2
1046 !el if(.not.allocated(fricmat)) allocate(fricmat(nres2,nres2))
1049 if (nfgtasks.gt.1) then
1050 if (fg_rank.eq.0) then
1051 ! The matching BROADCAST for fg processors is called in ERGASTULUM
1053 call MPI_Bcast(9,1,MPI_INTEGER,king,FG_COMM,IERROR)
1054 time_Bcast=time_Bcast+MPI_Wtime()-time00
1055 ! print *,"Processor",myrank," BROADCAST iorder in FRICMAT_MULT"
1057 ! call MPI_Barrier(FG_COMM,IERROR)
1059 call MPI_Scatterv(z,ng_counts(0),ng_start(0),&
1060 MPI_DOUBLE_PRECISION,&
1061 z1,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
1062 ! write (2,*) "My chunk of z"
1063 ! do i=1,3*my_ng_count
1064 ! write (2,*) i,z(i)
1066 time_scatter=time_scatter+MPI_Wtime()-time00
1068 time_scatter_fmatmult=time_scatter_fmatmult+MPI_Wtime()-time00
1076 temp(ind)=temp(ind)-fricmat(j,i)*z1((j-1)*3+k+1)
1080 time_fricmatmult=time_fricmatmult+MPI_Wtime()-time01
1081 ! write (2,*) "Before REDUCE"
1082 ! write (2,*) "d_a_tmp before reduce"
1084 ! write (2,*) i,temp(i)
1088 call MPI_Reduce(temp(1),d_a_tmp(1),dimen3,MPI_DOUBLE_PRECISION,&
1089 MPI_SUM,king,FG_COMM,IERR)
1090 time_reduce=time_reduce+MPI_Wtime()-time00
1091 ! write (2,*) "After REDUCE"
1103 d_a_tmp(ind)=d_a_tmp(ind) &
1104 -fricmat(j,i)*z((j-1)*3+k+1)
1109 time_fricmatmult=time_fricmatmult+MPI_Wtime()-time01
1114 ! write (iout,*) "Vector d_a"
1116 ! write (2,*) i,d_a_tmp(i)
1119 end subroutine fricmat_mult
1120 !-----------------------------------------------------------------------------
1121 !-----------------------------------------------------------------------------