source/unres/src_MD-M/intcartderiv.F

   1       subroutine intcartderiv
   2       implicit real*8 (a-h,o-z)
   3       include 'DIMENSIONS'
   4 #ifdef MPI
   5       include 'mpif.h'
   6 #endif
   7       include 'COMMON.SETUP'
   8       include 'COMMON.CHAIN'
   9       include 'COMMON.VAR'
  10       include 'COMMON.GEO'
  11       include 'COMMON.INTERACT'
  12       include 'COMMON.DERIV'
  13       include 'COMMON.IOUNITS'
  14       include 'COMMON.LOCAL'
  15       double precision dcostheta(3,2,maxres),
  16      & dcosphi(3,3,maxres),dsinphi(3,3,maxres),
  17      & dcosalpha(3,3,maxres),dcosomega(3,3,maxres),
  18      & dsinomega(3,3,maxres),vo1(3),vo2(3),vo3(3),
  19      & dummy(3),vp1(3),vp2(3),vp3(3),vpp1(3),n(3)
  20
  21 #if defined(MPI) && defined(PARINTDER)
  22       if (nfgtasks.gt.1 .and. me.eq.king)
  23      &  call MPI_Bcast(8,1,MPI_INTEGER,king,FG_COMM,IERROR)
  24 #endif
  25       pi4 = 0.5d0*pipol
  26       pi34 = 3*pi4
  27
  28 c      write (iout,*) "iphi1_start",iphi1_start," iphi1_end",iphi1_end
  29       do i=1,nres
  30         do j=1,3
  31           dtheta(j,1,i)=0.0d0
  32           dtheta(j,2,i)=0.0d0
  33           dphi(j,1,i)=0.0d0
  34           dphi(j,2,i)=0.0d0
  35           dphi(j,3,i)=0.0d0
  36         enddo
  37       enddo
  38 c Derivatives of theta's
  39 #if defined(MPI) && defined(PARINTDER)
  40 c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
  41       do i=max0(ithet_start-1,3),ithet_end
  42 #else
  43       do i=3,nres
  44 #endif
  45         cost=dcos(theta(i))
  46         sint=sqrt(1-cost*cost)
  47         do j=1,3
  48           dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/
  49      &    vbld(i-1)
  50           if (itype(i-1).ne.21) dtheta(j,1,i)=-dcostheta(j,1,i)/sint
  51           dcostheta(j,2,i)=-(dc_norm(j,i-2)+cost*dc_norm(j,i-1))/
  52      &    vbld(i)
  53           if (itype(i-1).ne.21) dtheta(j,2,i)=-dcostheta(j,2,i)/sint
  54         enddo
  55       enddo
  56
  57 c Derivatives of phi:
  58 c If phi is 0 or 180 degrees, then the formulas
  59 c have to be derived by power series expansion of the
  60 c conventional formulas around 0 and 180.
  61 #ifdef PARINTDER
  62       do i=iphi1_start,iphi1_end
  63 #else
  64       do i=4,nres
  65 #endif
  66 c        if (itype(i-1).eq.21 .or. itype(i-2).eq.21 ) cycle
  67 c the conventional case
  68         sint=dsin(theta(i))
  69         sint1=dsin(theta(i-1))
  70         sing=dsin(phi(i))
  71         cost=dcos(theta(i))
  72         cost1=dcos(theta(i-1))
  73         cosg=dcos(phi(i))
  74         scalp=scalar(dc_norm(1,i-3),dc_norm(1,i-1))
  75         fac0=1.0d0/(sint1*sint)
  76         fac1=cost*fac0
  77         fac2=cost1*fac0
  78         fac3=cosg*cost1/(sint1*sint1)
  79         fac4=cosg*cost/(sint*sint)
  80 c    Obtaining the gamma derivatives from sine derivative
  81        if (phi(i).gt.-pi4.and.phi(i).le.pi4.or.
  82      &     phi(i).gt.pi34.and.phi(i).le.pi.or.
  83      &     phi(i).gt.-pi.and.phi(i).le.-pi34) then
  84          call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
  85          call vecpr(dc_norm(1,i-3),dc_norm(1,i-1),vp2)
  86          call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
  87          do j=1,3
  88             ctgt=cost/sint
  89             ctgt1=cost1/sint1
  90             cosg_inv=1.0d0/cosg
  91             if (itype(i-1).ne.21 .and. itype(i-2).ne.21) then
  92             dsinphi(j,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
  93      &        -(fac0*vp1(j)+sing*dc_norm(j,i-3))*vbld_inv(i-2)
  94             dphi(j,1,i)=cosg_inv*dsinphi(j,1,i)
  95             dsinphi(j,2,i)=
  96      &        -sing*(ctgt1*dtheta(j,2,i-1)+ctgt*dtheta(j,1,i))
  97      &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
  98             dphi(j,2,i)=cosg_inv*dsinphi(j,2,i)
  99             dsinphi(j,3,i)=-sing*ctgt*dtheta(j,2,i)
 100      &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
 101 c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
 102             dphi(j,3,i)=cosg_inv*dsinphi(j,3,i)
 103             endif
 104 c Bug fixed 3/24/05 (AL)
 105          enddo
 106 c   Obtaining the gamma derivatives from cosine derivative
 107         else
 108            do j=1,3
 109            if (itype(i-1).ne.21 .and. itype(i-2).ne.21) then
 110            dcosphi(j,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
 111      &     dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1)-scalp*
 112      &     dc_norm(j,i-3))/vbld(i-2)
 113            dphi(j,1,i)=-1/sing*dcosphi(j,1,i)
 114            dcosphi(j,2,i)=fac1*dcostheta(j,2,i-1)+fac2*
 115      &     dcostheta(j,1,i)+fac3*dcostheta(j,2,i-1)+fac4*
 116      &     dcostheta(j,1,i)
 117            dphi(j,2,i)=-1/sing*dcosphi(j,2,i)
 118            dcosphi(j,3,i)=fac2*dcostheta(j,2,i)+fac4*
 119      &     dcostheta(j,2,i)-fac0*(dc_norm(j,i-3)-scalp*
 120      &     dc_norm(j,i-1))/vbld(i)
 121            dphi(j,3,i)=-1/sing*dcosphi(j,3,i)
 122            endif
 123          enddo
 124         endif
 125       enddo
 126 #ifdef CRYST_SC
 127 c   Derivatives of side-chain angles alpha and omega
 128 #if defined(MPI) && defined(PARINTDER)
 129         do i=ibond_start,ibond_end
 130 #else
 131         do i=2,nres-1
 132 #endif
 133           if(itype(i).ne.10 .and. itype(i).ne.21) then
 134              fac5=1.0d0/dsqrt(2*(1+dcos(theta(i+1))))
 135              fac6=fac5/vbld(i)
 136              fac7=fac5*fac5
 137              fac8=fac5/vbld(i+1)
 138              fac9=fac5/vbld(i+nres)
 139              scala1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
 140              scala2=scalar(dc_norm(1,i),dc_norm(1,i+nres))
 141              cosa=dsqrt(0.5d0/(1.0d0+dcos(theta(i+1))))*(
 142      &       scalar(dC_norm(1,i),dC_norm(1,i+nres))
 143      &       -scalar(dC_norm(1,i-1),dC_norm(1,i+nres)))
 144              sina=sqrt(1-cosa*cosa)
 145              sino=dsin(omeg(i))
 146 c             write (iout,*) "i",i," cosa",cosa," sina",sina," sino",sino
 147              do j=1,3
 148                 dcosalpha(j,1,i)=fac6*(scala1*dc_norm(j,i-1)-
 149      &          dc_norm(j,i+nres))-cosa*fac7*dcostheta(j,1,i+1)
 150                 dalpha(j,1,i)=-1/sina*dcosalpha(j,1,i)
 151                 dcosalpha(j,2,i)=fac8*(dc_norm(j,i+nres)-
 152      &          scala2*dc_norm(j,i))-cosa*fac7*dcostheta(j,2,i+1)
 153                 dalpha(j,2,i)=-1/sina*dcosalpha(j,2,i)
 154                 dcosalpha(j,3,i)=(fac9*(dc_norm(j,i)-
 155      &          dc_norm(j,i-1))-(cosa*dc_norm(j,i+nres))/
 156      &          vbld(i+nres))
 157                 dalpha(j,3,i)=-1/sina*dcosalpha(j,3,i)
 158             enddo
 159 c obtaining the derivatives of omega from sines
 160             if(omeg(i).gt.-pi4.and.omeg(i).le.pi4.or.
 161      &         omeg(i).gt.pi34.and.omeg(i).le.pi.or.
 162      &         omeg(i).gt.-pi.and.omeg(i).le.-pi34) then
 163                fac15=dcos(theta(i+1))/(dsin(theta(i+1))*
 164      &         dsin(theta(i+1)))
 165                fac16=dcos(alph(i))/(dsin(alph(i))*dsin(alph(i)))
 166                fac17=1.0d0/(dsin(theta(i+1))*dsin(alph(i)))
 167                call vecpr(dc_norm(1,i+nres),dc_norm(1,i),vo1)
 168                call vecpr(dc_norm(1,i+nres),dc_norm(1,i-1),vo2)
 169                call vecpr(dc_norm(1,i),dc_norm(1,i-1),vo3)
 170                coso_inv=1.0d0/dcos(omeg(i))
 171                do j=1,3
 172                  dsinomega(j,1,i)=sino*(fac15*dcostheta(j,1,i+1)
 173      &           +fac16*dcosalpha(j,1,i))-fac17/vbld(i)*vo1(j)-(
 174      &           sino*dc_norm(j,i-1))/vbld(i)
 175                  domega(j,1,i)=coso_inv*dsinomega(j,1,i)
 176                  dsinomega(j,2,i)=sino*(fac15*dcostheta(j,2,i+1)
 177      &           +fac16*dcosalpha(j,2,i))+fac17/vbld(i+1)*vo2(j)
 178      &           -sino*dc_norm(j,i)/vbld(i+1)
 179                  domega(j,2,i)=coso_inv*dsinomega(j,2,i)
 180                  dsinomega(j,3,i)=sino*fac16*dcosalpha(j,3,i)-
 181      &           fac17/vbld(i+nres)*vo3(j)-sino*dc_norm(j,i+nres)/
 182      &           vbld(i+nres)
 183                  domega(j,3,i)=coso_inv*dsinomega(j,3,i)
 184               enddo
 185            else
 186 c   obtaining the derivatives of omega from cosines
 187              fac10=sqrt(0.5d0*(1-dcos(theta(i+1))))
 188              fac11=sqrt(0.5d0*(1+dcos(theta(i+1))))
 189              fac12=fac10*sina
 190              fac13=fac12*fac12
 191              fac14=sina*sina
 192              do j=1,3
 193                 dcosomega(j,1,i)=(-(0.25d0*cosa/fac11*
 194      &          dcostheta(j,1,i+1)+fac11*dcosalpha(j,1,i))*fac12+
 195      &          (0.25d0/fac10*sina*dcostheta(j,1,i+1)+cosa/sina*
 196      &          fac10*dcosalpha(j,1,i))*(scala2-fac11*cosa))/fac13
 197                 domega(j,1,i)=-1/sino*dcosomega(j,1,i)
 198                 dcosomega(j,2,i)=(((dc_norm(j,i+nres)-scala2*
 199      &          dc_norm(j,i))/vbld(i+1)-0.25d0*cosa/fac11*
 200      &          dcostheta(j,2,i+1)-fac11*dcosalpha(j,2,i))*fac12+
 201      &          (scala2-fac11*cosa)*(0.25d0*sina/fac10*
 202      &          dcostheta(j,2,i+1)+fac10*cosa/sina*dcosalpha(j,2,i)
 203      &          ))/fac13
 204                 domega(j,2,i)=-1/sino*dcosomega(j,2,i)
 205                 dcosomega(j,3,i)=1/fac10*((1/vbld(i+nres)*(dc_norm(j,i)-
 206      &          scala2*dc_norm(j,i+nres))-fac11*dcosalpha(j,3,i))*sina+
 207      &          (scala2-fac11*cosa)*(cosa/sina*dcosalpha(j,3,i)))/fac14
 208                 domega(j,3,i)=-1/sino*dcosomega(j,3,i)
 209             enddo
 210           endif
 211          else
 212            do j=1,3
 213              do k=1,3
 214                dalpha(k,j,i)=0.0d0
 215                domega(k,j,i)=0.0d0
 216              enddo
 217            enddo
 218          endif
 219        enddo
 220 #endif
 221 #if defined(MPI) && defined(PARINTDER)
 222       if (nfgtasks.gt.1) then
 223 #ifdef DEBUG
 224 cd      write (iout,*) "Gather dtheta"
 225 cd      call flush(iout)
 226       write (iout,*) "dtheta before gather"
 227       do i=1,nres
 228         write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),k=1,3),j=1,2)
 229       enddo
 230 #endif
 231       call MPI_Gatherv(dtheta(1,1,ithet_start),ithet_count(fg_rank),
 232      &  MPI_THET,dtheta(1,1,1),ithet_count(0),ithet_displ(0),MPI_THET,
 233      &  king,FG_COMM,IERROR)
 234 #ifdef DEBUG
 235 cd      write (iout,*) "Gather dphi"
 236 cd      call flush(iout)
 237       write (iout,*) "dphi before gather"
 238       do i=1,nres
 239         write (iout,'(i3,3(3f8.5,3x))') i,((dphi(j,k,i),k=1,3),j=1,3)
 240       enddo
 241 #endif
 242       call MPI_Gatherv(dphi(1,1,iphi1_start),iphi1_count(fg_rank),
 243      &  MPI_GAM,dphi(1,1,1),iphi1_count(0),iphi1_displ(0),MPI_GAM,
 244      &  king,FG_COMM,IERROR)
 245 cd      write (iout,*) "Gather dalpha"
 246 cd      call flush(iout)
 247 #ifdef CRYST_SC
 248       call MPI_Gatherv(dalpha(1,1,ibond_start),ibond_count(fg_rank),
 249      &  MPI_GAM,dalpha(1,1,1),ibond_count(0),ibond_displ(0),MPI_GAM,
 250      &  king,FG_COMM,IERROR)
 251 cd      write (iout,*) "Gather domega"
 252 cd      call flush(iout)
 253       call MPI_Gatherv(domega(1,1,ibond_start),ibond_count(fg_rank),
 254      &  MPI_GAM,domega(1,1,1),ibond_count(0),ibond_displ(0),MPI_GAM,
 255      &  king,FG_COMM,IERROR)
 256 #endif
 257       endif
 258 #endif
 259 #ifdef DEBUG
 260       write (iout,*) "dtheta after gather"
 261       do i=1,nres
 262         write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),j=1,3),k=1,2)
 263       enddo
 264       write (iout,*) "dphi after gather"
 265       do i=1,nres
 266         write (iout,'(i3,3(3f8.5,3x))') i,((dphi(j,k,i),j=1,3),k=1,3)
 267       enddo
 268       write (iout,*) "dalpha after gather"
 269       do i=1,nres
 270         write (iout,'(i3,3(3f8.5,3x))') i,((dalpha(j,k,i),j=1,3),k=1,3)
 271       enddo
 272       write (iout,*) "domega after gather"
 273       do i=1,nres
 274         write (iout,'(i3,3(3f8.5,3x))') i,((domega(j,k,i),j=1,3),k=1,3)
 275       enddo
 276 #endif
 277       return
 278       end
 279
 280       subroutine checkintcartgrad
 281       implicit real*8 (a-h,o-z)
 282       include 'DIMENSIONS'
 283 #ifdef MPI
 284       include 'mpif.h'
 285 #endif
 286       include 'COMMON.CHAIN'
 287       include 'COMMON.VAR'
 288       include 'COMMON.GEO'
 289       include 'COMMON.INTERACT'
 290       include 'COMMON.DERIV'
 291       include 'COMMON.IOUNITS'
 292       include 'COMMON.SETUP'
 293       double precision dthetanum(3,2,maxres),dphinum(3,3,maxres)
 294      & ,dalphanum(3,3,maxres), domeganum(3,3,maxres)
 295       double precision theta_s(maxres),phi_s(maxres),alph_s(maxres),
 296      & omeg_s(maxres),dc_norm_s(3)
 297       double precision aincr /1.0d-5/
 298
 299       do i=1,nres
 300         phi_s(i)=phi(i)
 301         theta_s(i)=theta(i)
 302         alph_s(i)=alph(i)
 303         omeg_s(i)=omeg(i)
 304       enddo
 305 c Check theta gradient
 306       write (iout,*)
 307      & "Analytical (upper) and numerical (lower) gradient of theta"
 308       write (iout,*)
 309       do i=3,nres
 310         do j=1,3
 311           dcji=dc(j,i-2)
 312           dc(j,i-2)=dcji+aincr
 313           call chainbuild_cart
 314           call int_from_cart1(.false.)
 315           dthetanum(j,1,i)=(theta(i)-theta_s(i))/aincr
 316           dc(j,i-2)=dcji
 317           dcji=dc(j,i-1)
 318           dc(j,i-1)=dc(j,i-1)+aincr
 319           call chainbuild_cart
 320           dthetanum(j,2,i)=(theta(i)-theta_s(i))/aincr
 321           dc(j,i-1)=dcji
 322         enddo
 323         write (iout,'(i5,3f10.5,5x,3f10.5)') i,(dtheta(j,1,i),j=1,3),
 324      &    (dtheta(j,2,i),j=1,3)
 325         write (iout,'(5x,3f10.5,5x,3f10.5)') (dthetanum(j,1,i),j=1,3),
 326      &    (dthetanum(j,2,i),j=1,3)
 327         write (iout,'(5x,3f10.5,5x,3f10.5)')
 328      &    (dthetanum(j,1,i)/dtheta(j,1,i),j=1,3),
 329      &    (dthetanum(j,2,i)/dtheta(j,2,i),j=1,3)
 330         write (iout,*)
 331       enddo
 332 c Check gamma gradient
 333       write (iout,*)
 334      & "Analytical (upper) and numerical (lower) gradient of gamma"
 335       do i=4,nres
 336         do j=1,3
 337           dcji=dc(j,i-3)
 338           dc(j,i-3)=dcji+aincr
 339           call chainbuild_cart
 340           dphinum(j,1,i)=(phi(i)-phi_s(i))/aincr
 341           dc(j,i-3)=dcji
 342           dcji=dc(j,i-2)
 343           dc(j,i-2)=dcji+aincr
 344           call chainbuild_cart
 345           dphinum(j,2,i)=(phi(i)-phi_s(i))/aincr
 346           dc(j,i-2)=dcji
 347           dcji=dc(j,i-1)
 348           dc(j,i-1)=dc(j,i-1)+aincr
 349           call chainbuild_cart
 350           dphinum(j,3,i)=(phi(i)-phi_s(i))/aincr
 351           dc(j,i-1)=dcji
 352         enddo
 353         write (iout,'(i5,3(3f10.5,5x))') i,(dphi(j,1,i),j=1,3),
 354      &    (dphi(j,2,i),j=1,3),(dphi(j,3,i),j=1,3)
 355         write (iout,'(5x,3(3f10.5,5x))') (dphinum(j,1,i),j=1,3),
 356      &    (dphinum(j,2,i),j=1,3),(dphinum(j,3,i),j=1,3)
 357         write (iout,'(5x,3(3f10.5,5x))')
 358      &    (dphinum(j,1,i)/dphi(j,1,i),j=1,3),
 359      &    (dphinum(j,2,i)/dphi(j,2,i),j=1,3),
 360      &    (dphinum(j,3,i)/dphi(j,3,i),j=1,3)
 361         write (iout,*)
 362       enddo
 363 c Check alpha gradient
 364       write (iout,*)
 365      & "Analytical (upper) and numerical (lower) gradient of alpha"
 366       do i=2,nres-1
 367        if(itype(i).ne.10) then
 368             do j=1,3
 369               dcji=dc(j,i-1)
 370               dc(j,i-1)=dcji+aincr
 371               call chainbuild_cart
 372               dalphanum(j,1,i)=(alph(i)-alph_s(i))
 373      &        /aincr
 374               dc(j,i-1)=dcji
 375               dcji=dc(j,i)
 376               dc(j,i)=dcji+aincr
 377               call chainbuild_cart
 378               dalphanum(j,2,i)=(alph(i)-alph_s(i))
 379      &        /aincr
 380               dc(j,i)=dcji
 381               dcji=dc(j,i+nres)
 382               dc(j,i+nres)=dc(j,i+nres)+aincr
 383               call chainbuild_cart
 384               dalphanum(j,3,i)=(alph(i)-alph_s(i))
 385      &        /aincr
 386              dc(j,i+nres)=dcji
 387             enddo
 388           endif
 389         write (iout,'(i5,3(3f10.5,5x))') i,(dalpha(j,1,i),j=1,3),
 390      &    (dalpha(j,2,i),j=1,3),(dalpha(j,3,i),j=1,3)
 391         write (iout,'(5x,3(3f10.5,5x))') (dalphanum(j,1,i),j=1,3),
 392      &    (dalphanum(j,2,i),j=1,3),(dalphanum(j,3,i),j=1,3)
 393         write (iout,'(5x,3(3f10.5,5x))')
 394      &    (dalphanum(j,1,i)/dalpha(j,1,i),j=1,3),
 395      &    (dalphanum(j,2,i)/dalpha(j,2,i),j=1,3),
 396      &    (dalphanum(j,3,i)/dalpha(j,3,i),j=1,3)
 397         write (iout,*)
 398       enddo
 399 c     Check omega gradient
 400       write (iout,*)
 401      & "Analytical (upper) and numerical (lower) gradient of omega"
 402       do i=2,nres-1
 403        if(itype(i).ne.10) then
 404             do j=1,3
 405               dcji=dc(j,i-1)
 406               dc(j,i-1)=dcji+aincr
 407               call chainbuild_cart
 408               domeganum(j,1,i)=(omeg(i)-omeg_s(i))
 409      &        /aincr
 410               dc(j,i-1)=dcji
 411               dcji=dc(j,i)
 412               dc(j,i)=dcji+aincr
 413               call chainbuild_cart
 414               domeganum(j,2,i)=(omeg(i)-omeg_s(i))
 415      &        /aincr
 416               dc(j,i)=dcji
 417               dcji=dc(j,i+nres)
 418               dc(j,i+nres)=dc(j,i+nres)+aincr
 419               call chainbuild_cart
 420               domeganum(j,3,i)=(omeg(i)-omeg_s(i))
 421      &        /aincr
 422              dc(j,i+nres)=dcji
 423             enddo
 424           endif
 425         write (iout,'(i5,3(3f10.5,5x))') i,(domega(j,1,i),j=1,3),
 426      &    (domega(j,2,i),j=1,3),(domega(j,3,i),j=1,3)
 427         write (iout,'(5x,3(3f10.5,5x))') (domeganum(j,1,i),j=1,3),
 428      &    (domeganum(j,2,i),j=1,3),(domeganum(j,3,i),j=1,3)
 429         write (iout,'(5x,3(3f10.5,5x))')
 430      &    (domeganum(j,1,i)/domega(j,1,i),j=1,3),
 431      &    (domeganum(j,2,i)/domega(j,2,i),j=1,3),
 432      &    (domeganum(j,3,i)/domega(j,3,i),j=1,3)
 433         write (iout,*)
 434       enddo
 435       return
 436       end
 437
 438       subroutine chainbuild_cart
 439       implicit real*8 (a-h,o-z)
 440       include 'DIMENSIONS'
 441 #ifdef MPI
 442       include 'mpif.h'
 443 #endif
 444       include 'COMMON.SETUP'
 445       include 'COMMON.CHAIN'
 446       include 'COMMON.LOCAL'
 447       include 'COMMON.TIME1'
 448       include 'COMMON.IOUNITS'
 449
 450 #ifdef MPI
 451       if (nfgtasks.gt.1) then
 452 c        write (iout,*) "BCAST in chainbuild_cart"
 453 c        call flush(iout)
 454 c Broadcast the order to build the chain and compute internal coordinates
 455 c to the slaves. The slaves receive the order in ERGASTULUM.
 456         time00=MPI_Wtime()
 457 c      write (iout,*) "CHAINBUILD_CART: DC before BCAST"
 458 c      do i=0,nres
 459 c        write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3),
 460 c     &   (dc(j,i+nres),j=1,3)
 461 c      enddo
 462         if (fg_rank.eq.0)
 463      &    call MPI_Bcast(7,1,MPI_INTEGER,king,FG_COMM,IERROR)
 464         time_bcast7=time_bcast7+MPI_Wtime()-time00
 465         time01=MPI_Wtime()
 466         call MPI_Bcast(dc(1,0),6*(nres+1),MPI_DOUBLE_PRECISION,
 467      &    king,FG_COMM,IERR)
 468 c      write (iout,*) "CHAINBUILD_CART: DC after BCAST"
 469 c      do i=0,nres
 470 c        write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3),
 471 c     &   (dc(j,i+nres),j=1,3)
 472 c      enddo
 473 c        write (iout,*) "End BCAST in chainbuild_cart"
 474 c        call flush(iout)
 475         time_bcast=time_bcast+MPI_Wtime()-time00
 476         time_bcastc=time_bcastc+MPI_Wtime()-time01
 477       endif
 478 #endif
 479       do j=1,3
 480         c(j,1)=dc(j,0)
 481       enddo
 482       do i=2,nres
 483         do j=1,3
 484           c(j,i)=c(j,i-1)+dc(j,i-1)
 485         enddo
 486       enddo
 487       do i=1,nres
 488         do j=1,3
 489           c(j,i+nres)=c(j,i)+dc(j,i+nres)
 490         enddo
 491       enddo
 492 c      write (iout,*) "CHAINBUILD_CART"
 493 c      call cartprint
 494       call int_from_cart1(.false.)
 495       return
 496       end