source/unres/src_MD-M/checkder_p.F

   1       subroutine check_cartgrad
   2 C Check the gradient of Cartesian coordinates in internal coordinates.
   3       implicit real*8 (a-h,o-z)
   4       include 'DIMENSIONS'
   5       include 'COMMON.IOUNITS'
   6       include 'COMMON.VAR'
   7       include 'COMMON.CHAIN'
   8       include 'COMMON.GEO'
   9       include 'COMMON.LOCAL'
  10       include 'COMMON.DERIV'
  11       dimension temp(6,maxres),xx(3),gg(3)
  12       indmat(i,j)=((2*(nres-2)-i)*(i-1))/2+j-1
  13 *
  14 * Check the gradient of the virtual-bond and SC vectors in the internal
  15 * coordinates.
  16 *
  17       aincr=1.0d-7
  18       aincr2=5.0d-8
  19       call cartder
  20       write (iout,'(a)') '**************** dx/dalpha'
  21       write (iout,'(a)')
  22       do i=2,nres-1
  23         alphi=alph(i)
  24         alph(i)=alph(i)+aincr
  25         do k=1,3
  26           temp(k,i)=dc(k,nres+i)
  27         enddo
  28         call chainbuild
  29         do k=1,3
  30           gg(k)=(dc(k,nres+i)-temp(k,i))/aincr
  31           xx(k)=dabs((gg(k)-dxds(k,i))/(aincr*dabs(dxds(k,i))+aincr))
  32         enddo
  33         write (iout,'(i4,3e15.6/4x,3e15.6,3f9.3)')
  34      &  i,(gg(k),k=1,3),(dxds(k,i),k=1,3),(xx(k),k=1,3)
  35         write (iout,'(a)')
  36         alph(i)=alphi
  37         call chainbuild
  38       enddo
  39       write (iout,'(a)')
  40       write (iout,'(a)') '**************** dx/domega'
  41       write (iout,'(a)')
  42       do i=2,nres-1
  43         omegi=omeg(i)
  44         omeg(i)=omeg(i)+aincr
  45         do k=1,3
  46           temp(k,i)=dc(k,nres+i)
  47         enddo
  48         call chainbuild
  49         do k=1,3
  50           gg(k)=(dc(k,nres+i)-temp(k,i))/aincr
  51           xx(k)=dabs((gg(k)-dxds(k+3,i))/
  52      &          (aincr*dabs(dxds(k+3,i))+aincr))
  53         enddo
  54         write (iout,'(i4,3e15.6/4x,3e15.6,3f9.3)')
  55      &      i,(gg(k),k=1,3),(dxds(k+3,i),k=1,3),(xx(k),k=1,3)
  56         write (iout,'(a)')
  57         omeg(i)=omegi
  58         call chainbuild
  59       enddo
  60       write (iout,'(a)')
  61       write (iout,'(a)') '**************** dx/dtheta'
  62       write (iout,'(a)')
  63       do i=3,nres
  64         theti=theta(i)
  65         theta(i)=theta(i)+aincr
  66         do j=i-1,nres-1
  67           do k=1,3
  68             temp(k,j)=dc(k,nres+j)
  69           enddo
  70         enddo
  71         call chainbuild
  72         do j=i-1,nres-1
  73           ii = indmat(i-2,j)
  74 c         print *,'i=',i-2,' j=',j-1,' ii=',ii
  75           do k=1,3
  76             gg(k)=(dc(k,nres+j)-temp(k,j))/aincr
  77             xx(k)=dabs((gg(k)-dxdv(k,ii))/
  78      &            (aincr*dabs(dxdv(k,ii))+aincr))
  79           enddo
  80           write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)')
  81      &        i,j,(gg(k),k=1,3),(dxdv(k,ii),k=1,3),(xx(k),k=1,3)
  82           write(iout,'(a)')
  83         enddo
  84         write (iout,'(a)')
  85         theta(i)=theti
  86         call chainbuild
  87       enddo
  88       write (iout,'(a)') '***************** dx/dphi'
  89       write (iout,'(a)')
  90       do i=4,nres
  91         phi(i)=phi(i)+aincr
  92         do j=i-1,nres-1
  93           do k=1,3
  94             temp(k,j)=dc(k,nres+j)
  95           enddo
  96         enddo
  97         call chainbuild
  98         do j=i-1,nres-1
  99           ii = indmat(i-2,j)
 100 c         print *,'ii=',ii
 101           do k=1,3
 102             gg(k)=(dc(k,nres+j)-temp(k,j))/aincr
 103             xx(k)=dabs((gg(k)-dxdv(k+3,ii))/
 104      &            (aincr*dabs(dxdv(k+3,ii))+aincr))
 105           enddo
 106           write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)')
 107      &        i,j,(gg(k),k=1,3),(dxdv(k+3,ii),k=1,3),(xx(k),k=1,3)
 108           write(iout,'(a)')
 109         enddo
 110         phi(i)=phi(i)-aincr
 111         call chainbuild
 112       enddo
 113       write (iout,'(a)') '****************** ddc/dtheta'
 114       do i=1,nres-2
 115         thet=theta(i+2)
 116         theta(i+2)=thet+aincr
 117         do j=i,nres
 118           do k=1,3
 119             temp(k,j)=dc(k,j)
 120           enddo
 121         enddo
 122         call chainbuild
 123         do j=i+1,nres-1
 124           ii = indmat(i,j)
 125 c         print *,'ii=',ii
 126           do k=1,3
 127             gg(k)=(dc(k,j)-temp(k,j))/aincr
 128             xx(k)=dabs((gg(k)-dcdv(k,ii))/
 129      &           (aincr*dabs(dcdv(k,ii))+aincr))
 130           enddo
 131           write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)')
 132      &           i,j,(gg(k),k=1,3),(dcdv(k,ii),k=1,3),(xx(k),k=1,3)
 133           write (iout,'(a)')
 134         enddo
 135         do j=1,nres
 136           do k=1,3
 137             dc(k,j)=temp(k,j)
 138           enddo
 139         enddo
 140         theta(i+2)=thet
 141       enddo
 142       write (iout,'(a)') '******************* ddc/dphi'
 143       do i=1,nres-3
 144         phii=phi(i+3)
 145         phi(i+3)=phii+aincr
 146         do j=1,nres
 147           do k=1,3
 148             temp(k,j)=dc(k,j)
 149           enddo
 150         enddo
 151         call chainbuild
 152         do j=i+2,nres-1
 153           ii = indmat(i+1,j)
 154 c         print *,'ii=',ii
 155           do k=1,3
 156             gg(k)=(dc(k,j)-temp(k,j))/aincr
 157             xx(k)=dabs((gg(k)-dcdv(k+3,ii))/
 158      &           (aincr*dabs(dcdv(k+3,ii))+aincr))
 159           enddo
 160           write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)')
 161      &         i,j,(gg(k),k=1,3),(dcdv(k+3,ii),k=1,3),(xx(k),k=1,3)
 162           write (iout,'(a)')
 163         enddo
 164         do j=1,nres
 165           do k=1,3
 166             dc(k,j)=temp(k,j)
 167           enddo
 168         enddo
 169         phi(i+3)=phii
 170       enddo
 171       return
 172       end
 173 C----------------------------------------------------------------------------
 174       subroutine check_ecart
 175 C Check the gradient of the energy in Cartesian coordinates.
 176       implicit real*8 (a-h,o-z)
 177       include 'DIMENSIONS'
 178       include 'COMMON.CHAIN'
 179       include 'COMMON.DERIV'
 180       include 'COMMON.IOUNITS'
 181       include 'COMMON.VAR'
 182       include 'COMMON.CONTACTS'
 183       common /srutu/ icall
 184       dimension ggg(6),cc(3),xx(3),ddc(3),ddx(3),x(maxvar),g(maxvar)
 185       dimension grad_s(6,maxres)
 186       double precision energia(0:n_ene),energia1(0:n_ene)
 187       integer uiparm(1)
 188       double precision urparm(1)
 189       external fdum
 190       icg=1
 191       nf=0
 192       nfl=0
 193       call zerograd
 194       aincr=1.0D-7
 195       print '(a)','CG processor',me,' calling CHECK_CART.'
 196       nf=0
 197       icall=0
 198       call geom_to_var(nvar,x)
 199       call etotal(energia(0))
 200       etot=energia(0)
 201       call enerprint(energia(0))
 202       call gradient(nvar,x,nf,g,uiparm,urparm,fdum)
 203       icall =1
 204       do i=1,nres
 205         write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3)
 206       enddo
 207       do i=1,nres
 208         do j=1,3
 209           grad_s(j,i)=gradc(j,i,icg)
 210           grad_s(j+3,i)=gradx(j,i,icg)
 211         enddo
 212       enddo
 213       call flush(iout)
 214       write (iout,'(/a/)') 'Gradient in virtual-bond and SC vectors'
 215       do i=1,nres
 216         do j=1,3
 217           xx(j)=c(j,i+nres)
 218           ddc(j)=dc(j,i)
 219           ddx(j)=dc(j,i+nres)
 220         enddo
 221         do j=1,3
 222           dc(j,i)=dc(j,i)+aincr
 223           do k=i+1,nres
 224             c(j,k)=c(j,k)+aincr
 225             c(j,k+nres)=c(j,k+nres)+aincr
 226           enddo
 227           call etotal(energia1(0))
 228           etot1=energia1(0)
 229           ggg(j)=(etot1-etot)/aincr
 230           dc(j,i)=ddc(j)
 231           do k=i+1,nres
 232             c(j,k)=c(j,k)-aincr
 233             c(j,k+nres)=c(j,k+nres)-aincr
 234           enddo
 235         enddo
 236         do j=1,3
 237           c(j,i+nres)=c(j,i+nres)+aincr
 238           dc(j,i+nres)=dc(j,i+nres)+aincr
 239           call etotal(energia1(0))
 240           etot1=energia1(0)
 241           ggg(j+3)=(etot1-etot)/aincr
 242           c(j,i+nres)=xx(j)
 243           dc(j,i+nres)=ddx(j)
 244         enddo
 245         write (iout,'(i3,6(1pe12.5)/3x,6(1pe12.5)/)')
 246      &   i,(ggg(k),k=1,6),(grad_s(k,i),k=1,6)
 247       enddo
 248       return
 249       end
 250 c----------------------------------------------------------------------------
 251       subroutine check_ecartint
 252 C Check the gradient of the energy in Cartesian coordinates.
 253       implicit real*8 (a-h,o-z)
 254       include 'DIMENSIONS'
 255       include 'COMMON.CONTROL'
 256       include 'COMMON.CHAIN'
 257       include 'COMMON.DERIV'
 258       include 'COMMON.IOUNITS'
 259       include 'COMMON.VAR'
 260       include 'COMMON.CONTACTS'
 261       include 'COMMON.MD'
 262       include 'COMMON.LOCAL'
 263       include 'COMMON.SPLITELE'
 264       common /srutu/ icall
 265       dimension ggg(6),ggg1(6),cc(3),xx(3),ddc(3),ddx(3),x(maxvar),
 266      &  g(maxvar)
 267       dimension dcnorm_safe(3),dxnorm_safe(3)
 268       dimension grad_s(6,0:maxres),grad_s1(6,0:maxres)
 269       double precision phi_temp(maxres),theta_temp(maxres),
 270      &  alph_temp(maxres),omeg_temp(maxres)
 271       double precision energia(0:n_ene),energia1(0:n_ene)
 272       integer uiparm(1)
 273       double precision urparm(1)
 274       external fdum
 275       r_cut=2.0d0
 276       rlambd=0.3d0
 277       icg=1
 278       nf=0
 279       nfl=0
 280       print *,"ATU 3"
 281       call intout
 282 c      call intcartderiv
 283 c      call checkintcartgrad
 284       call zerograd
 285       aincr=8.0D-6
 286       write(iout,*) 'Calling CHECK_ECARTINT.'
 287       nf=0
 288       icall=0
 289       call geom_to_var(nvar,x)
 290       if (.not.split_ene) then
 291         call etotal(energia(0))
 292         etot=energia(0)
 293         call enerprint(energia(0))
 294         call flush(iout)
 295         write (iout,*) "enter cartgrad"
 296         call flush(iout)
 297         call cartgrad
 298         write (iout,*) "exit cartgrad"
 299         call flush(iout)
 300         icall =1
 301         do i=1,nres
 302           write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3)
 303         enddo
 304         do j=1,3
 305           grad_s(j,0)=gcart(j,0)
 306         enddo
 307         do i=1,nres
 308           do j=1,3
 309             grad_s(j,i)=gcart(j,i)
 310             grad_s(j+3,i)=gxcart(j,i)
 311           enddo
 312         enddo
 313       else
 314 !- split gradient check
 315         call zerograd
 316         call etotal_long(energia(0))
 317         call enerprint(energia(0))
 318         call flush(iout)
 319         write (iout,*) "enter cartgrad"
 320         call flush(iout)
 321         call cartgrad
 322         write (iout,*) "exit cartgrad"
 323         call flush(iout)
 324         icall =1
 325         write (iout,*) "longrange grad"
 326         do i=1,nres
 327           write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),
 328      &    (gxcart(j,i),j=1,3)
 329         enddo
 330         do j=1,3
 331           grad_s(j,0)=gcart(j,0)
 332         enddo
 333         do i=1,nres
 334           do j=1,3
 335             grad_s(j,i)=gcart(j,i)
 336             grad_s(j+3,i)=gxcart(j,i)
 337           enddo
 338         enddo
 339         call zerograd
 340         call etotal_short(energia(0))
 341         call enerprint(energia(0))
 342         call flush(iout)
 343         write (iout,*) "enter cartgrad"
 344         call flush(iout)
 345         call cartgrad
 346         write (iout,*) "exit cartgrad"
 347         call flush(iout)
 348         icall =1
 349         write (iout,*) "shortrange grad"
 350         do i=1,nres
 351           write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),
 352      &    (gxcart(j,i),j=1,3)
 353         enddo
 354         do j=1,3
 355           grad_s1(j,0)=gcart(j,0)
 356         enddo
 357         do i=1,nres
 358           do j=1,3
 359             grad_s1(j,i)=gcart(j,i)
 360             grad_s1(j+3,i)=gxcart(j,i)
 361           enddo
 362         enddo
 363       endif
 364       write (iout,'(/a/)') 'Gradient in virtual-bond and SC vectors'
 365       do i=0,nres
 366         print *,i
 367         do j=1,3
 368           xx(j)=c(j,i+nres)
 369           ddc(j)=dc(j,i)
 370           ddx(j)=dc(j,i+nres)
 371           do k=1,3
 372             dcnorm_safe(k)=dc_norm(k,i)
 373             dxnorm_safe(k)=dc_norm(k,i+nres)
 374           enddo
 375         enddo
 376         do j=1,3
 377           dc(j,i)=ddc(j)+aincr
 378           call chainbuild_cart
 379 #ifdef MPI
 380 c Broadcast the order to compute internal coordinates to the slaves.
 381 c          if (nfgtasks.gt.1)
 382 c     &      call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 383 #endif
 384 c          call int_from_cart1(.false.)
 385           if (.not.split_ene) then
 386             call etotal(energia1(0))
 387             etot1=energia1(0)
 388           else
 389 !- split gradient
 390             call etotal_long(energia1(0))
 391             etot11=energia1(0)
 392             call etotal_short(energia1(0))
 393             etot12=energia1(0)
 394 c            write (iout,*) "etot11",etot11," etot12",etot12
 395           endif
 396 !- end split gradient
 397 c          write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot1",etot1
 398           dc(j,i)=ddc(j)-aincr
 399           call chainbuild_cart
 400 c          call int_from_cart1(.false.)
 401           if (.not.split_ene) then
 402             call etotal(energia1(0))
 403             etot2=energia1(0)
 404             ggg(j)=(etot1-etot2)/(2*aincr)
 405           else
 406 !- split gradient
 407             call etotal_long(energia1(0))
 408             etot21=energia1(0)
 409             ggg(j)=(etot11-etot21)/(2*aincr)
 410             call etotal_short(energia1(0))
 411             etot22=energia1(0)
 412             ggg1(j)=(etot12-etot22)/(2*aincr)
 413 !- end split gradient
 414 c            write (iout,*) "etot21",etot21," etot22",etot22
 415           endif
 416 c          write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot2",etot2
 417           dc(j,i)=ddc(j)
 418           call chainbuild_cart
 419         enddo
 420         do j=1,3
 421           dc(j,i+nres)=ddx(j)+aincr
 422           call chainbuild_cart
 423 c          write (iout,*) "i",i," j",j," dxnorm+ and dxnorm"
 424 c          write (iout,'(3f15.10)') (dc_norm(k,i+nres),k=1,3)
 425 c          write (iout,'(3f15.10)') (dxnorm_safe(k),k=1,3)
 426 c          write (iout,*) "dxnormnorm",dsqrt(
 427 c     &  dc_norm(1,i+nres)**2+dc_norm(2,i+nres)**2+dc_norm(3,i+nres)**2)
 428 c          write (iout,*) "dxnormnormsafe",dsqrt(
 429 c     &      dxnorm_safe(1)**2+dxnorm_safe(2)**2+dxnorm_safe(3)**2)
 430 c          write (iout,*)
 431           if (.not.split_ene) then
 432             call etotal(energia1(0))
 433             etot1=energia1(0)
 434           else
 435 !- split gradient
 436             call etotal_long(energia1(0))
 437             etot11=energia1(0)
 438             call etotal_short(energia1(0))
 439             etot12=energia1(0)
 440           endif
 441 !- end split gradient
 442 c          write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot1",etot1
 443           dc(j,i+nres)=ddx(j)-aincr
 444           call chainbuild_cart
 445 c          write (iout,*) "i",i," j",j," dxnorm- and dxnorm"
 446 c          write (iout,'(3f15.10)') (dc_norm(k,i+nres),k=1,3)
 447 c          write (iout,'(3f15.10)') (dxnorm_safe(k),k=1,3)
 448 c          write (iout,*)
 449 c          write (iout,*) "dxnormnorm",dsqrt(
 450 c     &  dc_norm(1,i+nres)**2+dc_norm(2,i+nres)**2+dc_norm(3,i+nres)**2)
 451 c          write (iout,*) "dxnormnormsafe",dsqrt(
 452 c     &      dxnorm_safe(1)**2+dxnorm_safe(2)**2+dxnorm_safe(3)**2)
 453           if (.not.split_ene) then
 454             call etotal(energia1(0))
 455             etot2=energia1(0)
 456             ggg(j+3)=(etot1-etot2)/(2*aincr)
 457           else
 458 !- split gradient
 459             call etotal_long(energia1(0))
 460             etot21=energia1(0)
 461             ggg(j+3)=(etot11-etot21)/(2*aincr)
 462             call etotal_short(energia1(0))
 463             etot22=energia1(0)
 464             ggg1(j+3)=(etot12-etot22)/(2*aincr)
 465 !- end split gradient
 466           endif
 467 c          write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot2",etot2
 468           dc(j,i+nres)=ddx(j)
 469           call chainbuild_cart
 470         enddo
 471         write (iout,'(i3,6(1pe12.5)/3x,6(1pe12.5)/3x,6(1pe12.5)/)')
 472      &   i,(ggg(k),k=1,6),(grad_s(k,i),k=1,6),(ggg(k)/grad_s(k,i),k=1,6)
 473         if (split_ene) then
 474           write (iout,'(i3,6(1pe12.5)/3x,6(1pe12.5)/3x,6(1pe12.5)/)')
 475      &   i,(ggg1(k),k=1,6),(grad_s1(k,i),k=1,6),(ggg1(k)/grad_s1(k,i),
 476      &   k=1,6)
 477          write (iout,'(i3,6(1pe12.5)/3x,6(1pe12.5)/3x,6(1pe12.5)/)')
 478      &   i,(ggg(k)+ggg1(k),k=1,6),(grad_s(k,i)+grad_s1(k,i),k=1,6),
 479      &   ((ggg(k)+ggg1(k))/(grad_s(k,i)+grad_s1(k,i)),k=1,6)
 480         endif
 481       enddo
 482       return
 483       end
 484 c-------------------------------------------------------------------------
 485       subroutine int_from_cart1(lprn)
 486       implicit real*8 (a-h,o-z)
 487       include 'DIMENSIONS'
 488 #ifdef MPI
 489       include 'mpif.h'
 490       integer ierror
 491 #endif
 492       include 'COMMON.IOUNITS'
 493       include 'COMMON.VAR'
 494       include 'COMMON.CHAIN'
 495       include 'COMMON.GEO'
 496       include 'COMMON.INTERACT'
 497       include 'COMMON.LOCAL'
 498       include 'COMMON.NAMES'
 499       include 'COMMON.SETUP'
 500       include 'COMMON.TIME1'
 501       logical lprn
 502       if (lprn) write (iout,'(/a)') 'Recalculated internal coordinates'
 503 #ifdef TIMING
 504       time01=MPI_Wtime()
 505 #endif
 506 #if defined(PARINT) && defined(MPI)
 507       do i=iint_start,iint_end
 508 #else
 509       do i=2,nres
 510 #endif
 511 C        print *,i
 512         dnorm1=dist(i-1,i)
 513         dnorm2=dist(i,i+1)
 514 C        print *,i,dnorm1,dnorm2
 515         do j=1,3
 516           c(j,maxres2)=0.5D0*(2*c(j,i)+(c(j,i-1)-c(j,i))/dnorm1
 517      &     +(c(j,i+1)-c(j,i))/dnorm2)
 518         enddo
 519         be=0.0D0
 520         if (i.gt.2) then
 521         if (i.le.nres) phi(i+1)=beta(i-2,i-1,i,i+1)
 522         if ((itype(i).ne.10).and.(itype(i-1).ne.10)) then
 523          tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres)
 524         endif
 525         if (itype(i-1).ne.10) then
 526          tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1)
 527          omicron(1,i)=alpha(i-2,i-1,i-1+nres)
 528          omicron(2,i)=alpha(i-1+nres,i-1,i)
 529         endif
 530         if (itype(i).ne.10) then
 531          tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
 532         endif
 533         endif
 534         omeg(i)=beta(nres+i,i,maxres2,i+1)
 535 C        print *,omeg(i)
 536         alph(i)=alpha(nres+i,i,maxres2)
 537 C        print *,alph(i)
 538         theta(i+1)=alpha(i-1,i,i+1)
 539         vbld(i)=dist(i-1,i)
 540 C        print *,vbld(i)
 541         vbld_inv(i)=1.0d0/vbld(i)
 542         vbld(nres+i)=dist(nres+i,i)
 543 C            print *,vbld(i+nres)
 544
 545         if (itype(i).ne.10) then
 546           vbld_inv(nres+i)=1.0d0/vbld(nres+i)
 547         else
 548           vbld_inv(nres+i)=0.0d0
 549         endif
 550       enddo
 551 #if defined(PARINT) && defined(MPI)
 552        if (nfgtasks1.gt.1) then
 553 cd       write(iout,*) "iint_start",iint_start," iint_count",
 554 cd     &   (iint_count(i),i=0,nfgtasks-1)," iint_displ",
 555 cd     &   (iint_displ(i),i=0,nfgtasks-1)
 556 cd       write (iout,*) "Gather vbld backbone"
 557 cd       call flush(iout)
 558        time00=MPI_Wtime()
 559        call MPI_Allgatherv(vbld(iint_start),iint_count(fg_rank1),
 560      &   MPI_DOUBLE_PRECISION,vbld(1),iint_count(0),iint_displ(0),
 561      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
 562 cd       write (iout,*) "Gather vbld_inv"
 563 cd       call flush(iout)
 564        call MPI_Allgatherv(vbld_inv(iint_start),iint_count(fg_rank1),
 565      &   MPI_DOUBLE_PRECISION,vbld_inv(1),iint_count(0),iint_displ(0),
 566      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
 567 cd       write (iout,*) "Gather vbld side chain"
 568 cd       call flush(iout)
 569        call MPI_Allgatherv(vbld(iint_start+nres),iint_count(fg_rank1),
 570      &  MPI_DOUBLE_PRECISION,vbld(nres+1),iint_count(0),iint_displ(0),
 571      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
 572 cd       write (iout,*) "Gather vbld_inv side chain"
 573 cd       call flush(iout)
 574        call MPI_Allgatherv(vbld_inv(iint_start+nres),
 575      &   iint_count(fg_rank1),MPI_DOUBLE_PRECISION,vbld_inv(nres+1),
 576      &   iint_count(0),iint_displ(0),MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
 577 cd       write (iout,*) "Gather theta"
 578 cd       call flush(iout)
 579        call MPI_Allgatherv(theta(iint_start+1),iint_count(fg_rank1),
 580      &   MPI_DOUBLE_PRECISION,theta(2),iint_count(0),iint_displ(0),
 581      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
 582 cd       write (iout,*) "Gather phi"
 583 cd       call flush(iout)
 584        call MPI_Allgatherv(phi(iint_start+1),iint_count(fg_rank1),
 585      &   MPI_DOUBLE_PRECISION,phi(2),iint_count(0),iint_displ(0),
 586      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
 587 #ifdef CRYST_SC
 588 cd       write (iout,*) "Gather alph"
 589 cd       call flush(iout)
 590        call MPI_Allgatherv(alph(iint_start),iint_count(fg_rank1),
 591      &   MPI_DOUBLE_PRECISION,alph(1),iint_count(0),iint_displ(0),
 592      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
 593 cd       write (iout,*) "Gather omeg"
 594 cd       call flush(iout)
 595        call MPI_Allgatherv(omeg(iint_start),iint_count(fg_rank1),
 596      &   MPI_DOUBLE_PRECISION,omeg(1),iint_count(0),iint_displ(0),
 597      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
 598 #endif
 599        time_gather=time_gather+MPI_Wtime()-time00
 600       endif
 601 #endif
 602       do i=1,nres-1
 603         do j=1,3
 604           dc_norm(j,i)=dc(j,i)*vbld_inv(i+1)
 605         enddo
 606       enddo
 607       do i=2,nres-1
 608         do j=1,3
 609           dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
 610         enddo
 611       enddo
 612       if (lprn) then
 613       do i=2,nres
 614        write (iout,1212) restyp(itype(i)),i,vbld(i),
 615      &rad2deg*theta(i),rad2deg*phi(i),vbld(nres+i),
 616      &rad2deg*alph(i),rad2deg*omeg(i)
 617       enddo
 618       endif
 619  1212 format (a3,'(',i3,')',2(f15.10,2f10.2))
 620 #ifdef TIMING
 621       time_intfcart=time_intfcart+MPI_Wtime()-time01
 622 #endif
 623       return
 624       end
 625 c----------------------------------------------------------------------------
 626       subroutine check_eint
 627 C Check the gradient of energy in internal coordinates.
 628       implicit real*8 (a-h,o-z)
 629       include 'DIMENSIONS'
 630       include 'COMMON.CHAIN'
 631       include 'COMMON.DERIV'
 632       include 'COMMON.IOUNITS'
 633       include 'COMMON.VAR'
 634       include 'COMMON.GEO'
 635       common /srutu/ icall
 636       dimension x(maxvar),gana(maxvar),gg(maxvar)
 637       integer uiparm(1)
 638       double precision urparm(1)
 639       double precision energia(0:n_ene),energia1(0:n_ene),
 640      &  energia2(0:n_ene)
 641       character*6 key
 642       external fdum
 643       call zerograd
 644       aincr=1.0D-7
 645       print '(a)','Calling CHECK_INT.'
 646       nf=0
 647       nfl=0
 648       icg=1
 649       call geom_to_var(nvar,x)
 650       call var_to_geom(nvar,x)
 651       call chainbuild
 652       icall=1
 653       print *,'ICG=',ICG
 654       call etotal(energia(0))
 655       etot = energia(0)
 656       call enerprint(energia(0))
 657       print *,'ICG=',ICG
 658 #ifdef MPL
 659       if (MyID.ne.BossID) then
 660         call mp_bcast(x(1),8*(nvar+3),BossID,fgGroupID)
 661         nf=x(nvar+1)
 662         nfl=x(nvar+2)
 663         icg=x(nvar+3)
 664       endif
 665 #endif
 666       nf=1
 667       nfl=3
 668 cd    write (iout,'(10f8.3)') (rad2deg*x(i),i=1,nvar)
 669       call gradient(nvar,x,nf,gana,uiparm,urparm,fdum)
 670 cd    write (iout,'(i3,1pe14.4)') (i,gana(i),i=1,nvar)
 671       icall=1
 672       do i=1,nvar
 673         xi=x(i)
 674         x(i)=xi-0.5D0*aincr
 675         call var_to_geom(nvar,x)
 676         call chainbuild
 677         call etotal(energia1(0))
 678         etot1=energia1(0)
 679         x(i)=xi+0.5D0*aincr
 680         call var_to_geom(nvar,x)
 681         call chainbuild
 682         call etotal(energia2(0))
 683         etot2=energia2(0)
 684         gg(i)=(etot2-etot1)/aincr
 685         write (iout,*) i,etot1,etot2
 686         x(i)=xi
 687       enddo
 688       write (iout,'(/2a)')' Variable        Numerical       Analytical',
 689      &    '     RelDiff*100% '
 690       do i=1,nvar
 691         if (i.le.nphi) then
 692           ii=i
 693           key = ' phi'
 694         else if (i.le.nphi+ntheta) then
 695           ii=i-nphi
 696           key=' theta'
 697         else if (i.le.nphi+ntheta+nside) then
 698            ii=i-(nphi+ntheta)
 699            key=' alpha'
 700         else
 701            ii=i-(nphi+ntheta+nside)
 702            key=' omega'
 703         endif
 704         write (iout,'(i3,a,i3,3(1pd16.6))')
 705      & i,key,ii,gg(i),gana(i),
 706      & 100.0D0*dabs(gg(i)-gana(i))/(dabs(gana(i))+aincr)
 707       enddo
 708       return
 709       end