source/unres/src_MD/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       include 'COMMON.SCCOR'
  12       dimension temp(6,maxres),xx(3),gg(3)
  13       indmat(i,j)=((2*(nres-2)-i)*(i-1))/2+j-1
  14 *
  15 * Check the gradient of the virtual-bond and SC vectors in the internal
  16 * coordinates.
  17 *
  18       aincr=1.0d-7
  19       aincr2=5.0d-8
  20       call cartder
  21       write (iout,'(a)') '**************** dx/dalpha'
  22       write (iout,'(a)')
  23       do i=2,nres-1
  24         alphi=alph(i)
  25         alph(i)=alph(i)+aincr
  26         do k=1,3
  27           temp(k,i)=dc(k,nres+i)
  28         enddo
  29         call chainbuild
  30         do k=1,3
  31           gg(k)=(dc(k,nres+i)-temp(k,i))/aincr
  32           xx(k)=dabs((gg(k)-dxds(k,i))/(aincr*dabs(dxds(k,i))+aincr))
  33         enddo
  34         write (iout,'(i4,3e15.6/4x,3e15.6,3f9.3)')
  35      &  i,(gg(k),k=1,3),(dxds(k,i),k=1,3),(xx(k),k=1,3)
  36         write (iout,'(a)')
  37         alph(i)=alphi
  38         call chainbuild
  39       enddo
  40       write (iout,'(a)')
  41       write (iout,'(a)') '**************** dx/domega'
  42       write (iout,'(a)')
  43       do i=2,nres-1
  44         omegi=omeg(i)
  45         omeg(i)=omeg(i)+aincr
  46         do k=1,3
  47           temp(k,i)=dc(k,nres+i)
  48         enddo
  49         call chainbuild
  50         do k=1,3
  51           gg(k)=(dc(k,nres+i)-temp(k,i))/aincr
  52           xx(k)=dabs((gg(k)-dxds(k+3,i))/
  53      &          (aincr*dabs(dxds(k+3,i))+aincr))
  54         enddo
  55         write (iout,'(i4,3e15.6/4x,3e15.6,3f9.3)')
  56      &      i,(gg(k),k=1,3),(dxds(k+3,i),k=1,3),(xx(k),k=1,3)
  57         write (iout,'(a)')
  58         omeg(i)=omegi
  59         call chainbuild
  60       enddo
  61       write (iout,'(a)')
  62       write (iout,'(a)') '**************** dx/dtheta'
  63       write (iout,'(a)')
  64       do i=3,nres
  65         theti=theta(i)
  66         theta(i)=theta(i)+aincr
  67         do j=i-1,nres-1
  68           do k=1,3
  69             temp(k,j)=dc(k,nres+j)
  70           enddo
  71         enddo
  72         call chainbuild
  73         do j=i-1,nres-1
  74           ii = indmat(i-2,j)
  75 c         print *,'i=',i-2,' j=',j-1,' ii=',ii
  76           do k=1,3
  77             gg(k)=(dc(k,nres+j)-temp(k,j))/aincr
  78             xx(k)=dabs((gg(k)-dxdv(k,ii))/
  79      &            (aincr*dabs(dxdv(k,ii))+aincr))
  80           enddo
  81           write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)')
  82      &        i,j,(gg(k),k=1,3),(dxdv(k,ii),k=1,3),(xx(k),k=1,3)
  83           write(iout,'(a)')
  84         enddo
  85         write (iout,'(a)')
  86         theta(i)=theti
  87         call chainbuild
  88       enddo
  89       write (iout,'(a)') '***************** dx/dphi'
  90       write (iout,'(a)')
  91       do i=4,nres
  92         phi(i)=phi(i)+aincr
  93         do j=i-1,nres-1
  94           do k=1,3
  95             temp(k,j)=dc(k,nres+j)
  96           enddo
  97         enddo
  98         call chainbuild
  99         do j=i-1,nres-1
 100           ii = indmat(i-2,j)
 101 c         print *,'ii=',ii
 102           do k=1,3
 103             gg(k)=(dc(k,nres+j)-temp(k,j))/aincr
 104             xx(k)=dabs((gg(k)-dxdv(k+3,ii))/
 105      &            (aincr*dabs(dxdv(k+3,ii))+aincr))
 106           enddo
 107           write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)')
 108      &        i,j,(gg(k),k=1,3),(dxdv(k+3,ii),k=1,3),(xx(k),k=1,3)
 109           write(iout,'(a)')
 110         enddo
 111         phi(i)=phi(i)-aincr
 112         call chainbuild
 113       enddo
 114       write (iout,'(a)') '****************** ddc/dtheta'
 115       do i=1,nres-2
 116         thet=theta(i+2)
 117         theta(i+2)=thet+aincr
 118         do j=i,nres
 119           do k=1,3
 120             temp(k,j)=dc(k,j)
 121           enddo
 122         enddo
 123         call chainbuild
 124         do j=i+1,nres-1
 125           ii = indmat(i,j)
 126 c         print *,'ii=',ii
 127           do k=1,3
 128             gg(k)=(dc(k,j)-temp(k,j))/aincr
 129             xx(k)=dabs((gg(k)-dcdv(k,ii))/
 130      &           (aincr*dabs(dcdv(k,ii))+aincr))
 131           enddo
 132           write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)')
 133      &           i,j,(gg(k),k=1,3),(dcdv(k,ii),k=1,3),(xx(k),k=1,3)
 134           write (iout,'(a)')
 135         enddo
 136         do j=1,nres
 137           do k=1,3
 138             dc(k,j)=temp(k,j)
 139           enddo
 140         enddo
 141         theta(i+2)=thet
 142       enddo
 143       write (iout,'(a)') '******************* ddc/dphi'
 144       do i=1,nres-3
 145         phii=phi(i+3)
 146         phi(i+3)=phii+aincr
 147         do j=1,nres
 148           do k=1,3
 149             temp(k,j)=dc(k,j)
 150           enddo
 151         enddo
 152         call chainbuild
 153         do j=i+2,nres-1
 154           ii = indmat(i+1,j)
 155 c         print *,'ii=',ii
 156           do k=1,3
 157             gg(k)=(dc(k,j)-temp(k,j))/aincr
 158             xx(k)=dabs((gg(k)-dcdv(k+3,ii))/
 159      &           (aincr*dabs(dcdv(k+3,ii))+aincr))
 160           enddo
 161           write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)')
 162      &         i,j,(gg(k),k=1,3),(dcdv(k+3,ii),k=1,3),(xx(k),k=1,3)
 163           write (iout,'(a)')
 164         enddo
 165         do j=1,nres
 166           do k=1,3
 167             dc(k,j)=temp(k,j)
 168           enddo
 169         enddo
 170         phi(i+3)=phii
 171       enddo
 172       return
 173       end
 174 C----------------------------------------------------------------------------
 175       subroutine check_ecart
 176 C Check the gradient of the energy in Cartesian coordinates.
 177       implicit real*8 (a-h,o-z)
 178       include 'DIMENSIONS'
 179       include 'COMMON.CHAIN'
 180       include 'COMMON.DERIV'
 181       include 'COMMON.IOUNITS'
 182       include 'COMMON.VAR'
 183       include 'COMMON.CONTACTS'
 184       include 'COMMON.SCCOR'
 185       common /srutu/ icall
 186       dimension ggg(6),cc(3),xx(3),ddc(3),ddx(3),x(maxvar),g(maxvar)
 187       dimension grad_s(6,maxres)
 188       double precision energia(0:n_ene),energia1(0:n_ene)
 189       integer uiparm(1)
 190       double precision urparm(1)
 191       external fdum
 192       icg=1
 193       nf=0
 194       nfl=0
 195       call zerograd
 196       aincr=1.0D-7
 197       print '(a)','CG processor',me,' calling CHECK_CART.'
 198       nf=0
 199       icall=0
 200       call geom_to_var(nvar,x)
 201       call etotal(energia(0))
 202       etot=energia(0)
 203       call enerprint(energia(0))
 204       call gradient(nvar,x,nf,g,uiparm,urparm,fdum)
 205       icall =1
 206       do i=1,nres
 207         write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3)
 208       enddo
 209       do i=1,nres
 210         do j=1,3
 211           grad_s(j,i)=gradc(j,i,icg)
 212           grad_s(j+3,i)=gradx(j,i,icg)
 213         enddo
 214       enddo
 215       call flush(iout)
 216       write (iout,'(/a/)') 'Gradient in virtual-bond and SC vectors'
 217       do i=1,nres
 218         do j=1,3
 219           xx(j)=c(j,i+nres)
 220           ddc(j)=dc(j,i)
 221           ddx(j)=dc(j,i+nres)
 222         enddo
 223         do j=1,3
 224           dc(j,i)=dc(j,i)+aincr
 225           do k=i+1,nres
 226             c(j,k)=c(j,k)+aincr
 227             c(j,k+nres)=c(j,k+nres)+aincr
 228           enddo
 229           call etotal(energia1(0))
 230           etot1=energia1(0)
 231           ggg(j)=(etot1-etot)/aincr
 232           dc(j,i)=ddc(j)
 233           do k=i+1,nres
 234             c(j,k)=c(j,k)-aincr
 235             c(j,k+nres)=c(j,k+nres)-aincr
 236           enddo
 237         enddo
 238         do j=1,3
 239           c(j,i+nres)=c(j,i+nres)+aincr
 240           dc(j,i+nres)=dc(j,i+nres)+aincr
 241           call etotal(energia1(0))
 242           etot1=energia1(0)
 243           ggg(j+3)=(etot1-etot)/aincr
 244           c(j,i+nres)=xx(j)
 245           dc(j,i+nres)=ddx(j)
 246         enddo
 247         write (iout,'(i3,6(1pe12.5)/3x,6(1pe12.5)/)')
 248      &   i,(ggg(k),k=1,6),(grad_s(k,i),k=1,6)
 249       enddo
 250       return
 251       end
 252 c----------------------------------------------------------------------------
 253       subroutine check_ecartint
 254 C Check the gradient of the energy in Cartesian coordinates.
 255       implicit real*8 (a-h,o-z)
 256       include 'DIMENSIONS'
 257       include 'COMMON.CONTROL'
 258       include 'COMMON.CHAIN'
 259       include 'COMMON.DERIV'
 260       include 'COMMON.IOUNITS'
 261       include 'COMMON.VAR'
 262       include 'COMMON.CONTACTS'
 263       include 'COMMON.MD'
 264       include 'COMMON.LOCAL'
 265       include 'COMMON.SPLITELE'
 266       include 'COMMON.SCCOR'
 267       common /srutu/ icall
 268       dimension ggg(6),ggg1(6),cc(3),xx(3),ddc(3),ddx(3),x(maxvar),
 269      &  g(maxvar)
 270       dimension dcnorm_safe(3),dxnorm_safe(3)
 271       dimension grad_s(6,0:maxres),grad_s1(6,0:maxres)
 272       double precision phi_temp(maxres),theta_temp(maxres),
 273      &  alph_temp(maxres),omeg_temp(maxres)
 274       double precision energia(0:n_ene),energia1(0:n_ene)
 275       integer uiparm(1)
 276       double precision urparm(1)
 277       external fdum
 278       r_cut=2.0d0
 279       rlambd=0.3d0
 280       icg=1
 281       nf=0
 282       nfl=0
 283       call intout
 284 c      call intcartderiv
 285 c      call checkintcartgrad
 286       call zerograd
 287       aincr=1.0D-6
 288       write(iout,*) 'Calling CHECK_ECARTINT.'
 289       nf=0
 290       icall=0
 291       call geom_to_var(nvar,x)
 292       if (.not.split_ene) then
 293         call etotal(energia(0))
 294 c        do i=1,nres
 295 c        write (iout,*) "atu?", gloc_sc(1,i,icg),gloc(i,icg)
 296 c        enddo
 297         etot=energia(0)
 298         call enerprint(energia(0))
 299         call flush(iout)
 300         write (iout,*) "enter cartgrad"
 301 c        do i=1,nres
 302 c        write (iout,*) gloc_sc(1,i,icg)
 303 c        enddo
 304         call flush(iout)
 305         call cartgrad
 306         write (iout,*) "exit cartgrad"
 307         call flush(iout)
 308         icall =1
 309         do i=1,nres
 310           write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3)
 311         enddo
 312         do j=1,3
 313           grad_s(j,0)=gcart(j,0)
 314         enddo
 315         do i=1,nres
 316           do j=1,3
 317             grad_s(j,i)=gcart(j,i)
 318             grad_s(j+3,i)=gxcart(j,i)
 319           enddo
 320         enddo
 321       else
 322 !- split gradient check
 323         call zerograd
 324         call etotal_long(energia(0))
 325         call enerprint(energia(0))
 326         call flush(iout)
 327         write (iout,*) "enter cartgrad"
 328         call flush(iout)
 329         call cartgrad
 330         write (iout,*) "exit cartgrad"
 331         call flush(iout)
 332         icall =1
 333         write (iout,*) "longrange grad"
 334         do i=1,nres
 335           write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),
 336      &    (gxcart(j,i),j=1,3)
 337         enddo
 338         do j=1,3
 339           grad_s(j,0)=gcart(j,0)
 340         enddo
 341         do i=1,nres
 342           do j=1,3
 343             grad_s(j,i)=gcart(j,i)
 344             grad_s(j+3,i)=gxcart(j,i)
 345           enddo
 346         enddo
 347         call zerograd
 348         call etotal_short(energia(0))
 349         call enerprint(energia(0))
 350 c        do i=1,nres
 351 c        write (iout,*) gloc_sc(1,i,icg)
 352 c        enddo
 353         call flush(iout)
 354         write (iout,*) "enter cartgrad"
 355         call flush(iout)
 356         call cartgrad
 357         write (iout,*) "exit cartgrad"
 358         call flush(iout)
 359         icall =1
 360         write (iout,*) "shortrange grad"
 361         do i=1,nres
 362           write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),
 363      &    (gxcart(j,i),j=1,3)
 364         enddo
 365         do j=1,3
 366           grad_s1(j,0)=gcart(j,0)
 367         enddo
 368         do i=1,nres
 369           do j=1,3
 370             grad_s1(j,i)=gcart(j,i)
 371             grad_s1(j+3,i)=gxcart(j,i)
 372           enddo
 373         enddo
 374       endif
 375       write (iout,'(/a/)') 'Gradient in virtual-bond and SC vectors'
 376       do i=0,nres
 377         do j=1,3
 378           xx(j)=c(j,i+nres)
 379           ddc(j)=dc(j,i)
 380           ddx(j)=dc(j,i+nres)
 381           do k=1,3
 382             dcnorm_safe(k)=dc_norm(k,i)
 383             dxnorm_safe(k)=dc_norm(k,i+nres)
 384           enddo
 385         enddo
 386         do j=1,3
 387           dc(j,i)=ddc(j)+aincr
 388           call chainbuild_cart
 389 #ifdef MPI
 390 c Broadcast the order to compute internal coordinates to the slaves.
 391 c          if (nfgtasks.gt.1)
 392 c     &      call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 393 #endif
 394 c          call int_from_cart1(.false.)
 395           if (.not.split_ene) then
 396             call etotal(energia1(0))
 397             etot1=energia1(0)
 398           else
 399 !- split gradient
 400             call etotal_long(energia1(0))
 401             etot11=energia1(0)
 402             call etotal_short(energia1(0))
 403             etot12=energia1(0)
 404 c            write (iout,*) "etot11",etot11," etot12",etot12
 405           endif
 406 !- end split gradient
 407 c          write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot1",etot1
 408           dc(j,i)=ddc(j)-aincr
 409           call chainbuild_cart
 410 c          call int_from_cart1(.false.)
 411           if (.not.split_ene) then
 412             call etotal(energia1(0))
 413             etot2=energia1(0)
 414             ggg(j)=(etot1-etot2)/(2*aincr)
 415           else
 416 !- split gradient
 417             call etotal_long(energia1(0))
 418             etot21=energia1(0)
 419             ggg(j)=(etot11-etot21)/(2*aincr)
 420             call etotal_short(energia1(0))
 421             etot22=energia1(0)
 422             ggg1(j)=(etot12-etot22)/(2*aincr)
 423 !- end split gradient
 424 c            write (iout,*) "etot21",etot21," etot22",etot22
 425           endif
 426 c          write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot2",etot2
 427           dc(j,i)=ddc(j)
 428           call chainbuild_cart
 429         enddo
 430         do j=1,3
 431           dc(j,i+nres)=ddx(j)+aincr
 432           call chainbuild_cart
 433 c          write (iout,*) "i",i," j",j," dxnorm+ and dxnorm"
 434 c          write (iout,'(3f15.10)') (dc_norm(k,i+nres),k=1,3)
 435 c          write (iout,'(3f15.10)') (dxnorm_safe(k),k=1,3)
 436 c          write (iout,*) "dxnormnorm",dsqrt(
 437 c     &  dc_norm(1,i+nres)**2+dc_norm(2,i+nres)**2+dc_norm(3,i+nres)**2)
 438 c          write (iout,*) "dxnormnormsafe",dsqrt(
 439 c     &      dxnorm_safe(1)**2+dxnorm_safe(2)**2+dxnorm_safe(3)**2)
 440 c          write (iout,*)
 441           if (.not.split_ene) then
 442             call etotal(energia1(0))
 443             etot1=energia1(0)
 444           else
 445 !- split gradient
 446             call etotal_long(energia1(0))
 447             etot11=energia1(0)
 448             call etotal_short(energia1(0))
 449             etot12=energia1(0)
 450           endif
 451 !- end split gradient
 452 c          write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot1",etot1
 453           dc(j,i+nres)=ddx(j)-aincr
 454           call chainbuild_cart
 455 c          write (iout,*) "i",i," j",j," dxnorm- and dxnorm"
 456 c          write (iout,'(3f15.10)') (dc_norm(k,i+nres),k=1,3)
 457 c          write (iout,'(3f15.10)') (dxnorm_safe(k),k=1,3)
 458 c          write (iout,*)
 459 c          write (iout,*) "dxnormnorm",dsqrt(
 460 c     &  dc_norm(1,i+nres)**2+dc_norm(2,i+nres)**2+dc_norm(3,i+nres)**2)
 461 c          write (iout,*) "dxnormnormsafe",dsqrt(
 462 c     &      dxnorm_safe(1)**2+dxnorm_safe(2)**2+dxnorm_safe(3)**2)
 463           if (.not.split_ene) then
 464             call etotal(energia1(0))
 465             etot2=energia1(0)
 466             ggg(j+3)=(etot1-etot2)/(2*aincr)
 467           else
 468 !- split gradient
 469             call etotal_long(energia1(0))
 470             etot21=energia1(0)
 471             ggg(j+3)=(etot11-etot21)/(2*aincr)
 472             call etotal_short(energia1(0))
 473             etot22=energia1(0)
 474             ggg1(j+3)=(etot12-etot22)/(2*aincr)
 475 !- end split gradient
 476           endif
 477 c          write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot2",etot2
 478           dc(j,i+nres)=ddx(j)
 479           call chainbuild_cart
 480         enddo
 481         write (iout,'(i3,6(1pe12.5)/3x,6(1pe12.5)/3x,6(1pe12.5)/)')
 482      &   i,(ggg(k),k=1,6),(grad_s(k,i),k=1,6),(ggg(k)/grad_s(k,i),k=1,6)
 483         if (split_ene) then
 484           write (iout,'(i3,6(1pe12.5)/3x,6(1pe12.5)/3x,6(1pe12.5)/)')
 485      &   i,(ggg1(k),k=1,6),(grad_s1(k,i),k=1,6),(ggg1(k)/grad_s1(k,i),
 486      &   k=1,6)
 487          write (iout,'(i3,6(1pe12.5)/3x,6(1pe12.5)/3x,6(1pe12.5)/)')
 488      &   i,(ggg(k)+ggg1(k),k=1,6),(grad_s(k,i)+grad_s1(k,i),k=1,6),
 489      &   ((ggg(k)+ggg1(k))/(grad_s(k,i)+grad_s1(k,i)),k=1,6)
 490         endif
 491       enddo
 492       return
 493       end
 494 c-------------------------------------------------------------------------
 495       subroutine int_from_cart1(lprn)
 496       implicit real*8 (a-h,o-z)
 497       include 'DIMENSIONS'
 498 #ifdef MPI
 499       include 'mpif.h'
 500       integer ierror
 501 #endif
 502       include 'COMMON.IOUNITS'
 503       include 'COMMON.VAR'
 504       include 'COMMON.CHAIN'
 505       include 'COMMON.GEO'
 506       include 'COMMON.INTERACT'
 507       include 'COMMON.LOCAL'
 508       include 'COMMON.NAMES'
 509       include 'COMMON.SETUP'
 510       include 'COMMON.TIME1'
 511       logical lprn
 512       if (lprn) write (iout,'(/a)') 'Recalculated internal coordinates'
 513 #ifdef TIMING
 514       time01=MPI_Wtime()
 515 #endif
 516 #if defined(PARINT) && defined(MPI)
 517       do i=iint_start,iint_end+1
 518 #else
 519       do i=2,nres
 520 #endif
 521         dnorm1=dist(i-1,i)
 522         dnorm2=dist(i,i+1)
 523         do j=1,3
 524           c(j,maxres2)=0.5D0*(2*c(j,i)+(c(j,i-1)-c(j,i))/dnorm1
 525      &     +(c(j,i+1)-c(j,i))/dnorm2)
 526         enddo
 527         be=0.0D0
 528         if (i.gt.2) then
 529         if (i.le.nres) phi(i+1)=beta(i-2,i-1,i,i+1)
 530         if ((itype(i).ne.10).and.(itype(i-1).ne.10)) then
 531          tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres)
 532         endif
 533         if (itype(i-1).ne.10) then
 534          tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1)
 535          omicron(1,i)=alpha(i-2,i-1,i-1+nres)
 536          omicron(2,i)=alpha(i-1+nres,i-1,i)
 537 C        print *,i,omicron(1,i),omicron(2,i)
 538         endif
 539         if (itype(i).ne.10) then
 540          tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
 541         endif
 542         endif
 543 c        write (2,*) "i",i,tauangle(1,i+1),tauangle(2,i+1),
 544 c     &     omicron(1,i),omicron(2,i)
 545         omeg(i)=beta(nres+i,i,maxres2,i+1)
 546         alph(i)=alpha(nres+i,i,maxres2)
 547         theta(i+1)=alpha(i-1,i,i+1)
 548         vbld(i)=dist(i-1,i)
 549         vbld_inv(i)=1.0d0/vbld(i)
 550         vbld(nres+i)=dist(nres+i,i)
 551         if (itype(i).ne.10) then
 552           vbld_inv(nres+i)=1.0d0/vbld(nres+i)
 553         else
 554           vbld_inv(nres+i)=0.0d0
 555         endif
 556       enddo
 557
 558 #if defined(PARINT) && defined(MPI)
 559        if (nfgtasks1.gt.1) then
 560 cd       write(iout,*) "iint_start",iint_start," iint_count",
 561 cd     &   (iint_count(i),i=0,nfgtasks-1)," iint_displ",
 562 cd     &   (iint_displ(i),i=0,nfgtasks-1)
 563 cd       write (iout,*) "Gather vbld backbone"
 564 cd       call flush(iout)
 565        time00=MPI_Wtime()
 566        call MPI_Allgatherv(vbld(iint_start),iint_count(fg_rank1),
 567      &   MPI_DOUBLE_PRECISION,vbld(1),iint_count(0),iint_displ(0),
 568      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
 569 cd       write (iout,*) "Gather vbld_inv"
 570 cd       call flush(iout)
 571        call MPI_Allgatherv(vbld_inv(iint_start),iint_count(fg_rank1),
 572      &   MPI_DOUBLE_PRECISION,vbld_inv(1),iint_count(0),iint_displ(0),
 573      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
 574 cd       write (iout,*) "Gather vbld side chain"
 575 cd       call flush(iout)
 576        call MPI_Allgatherv(vbld(iint_start+nres),iint_count(fg_rank1),
 577      &  MPI_DOUBLE_PRECISION,vbld(nres+1),iint_count(0),iint_displ(0),
 578      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
 579 cd       write (iout,*) "Gather vbld_inv side chain"
 580 cd       call flush(iout)
 581        call MPI_Allgatherv(vbld_inv(iint_start+nres),
 582      &   iint_count(fg_rank1),MPI_DOUBLE_PRECISION,vbld_inv(nres+1),
 583      &   iint_count(0),iint_displ(0),MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
 584 cd       write (iout,*) "Gather theta"
 585 cd       call flush(iout)
 586        call MPI_Allgatherv(theta(iint_start+1),iint_count(fg_rank1),
 587      &   MPI_DOUBLE_PRECISION,theta(2),iint_count(0),iint_displ(0),
 588      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
 589 cd       write (iout,*) "Gather phi"
 590 cd       call flush(iout)
 591        call MPI_Allgatherv(phi(iint_start+1),iint_count(fg_rank1),
 592      &   MPI_DOUBLE_PRECISION,phi(2),iint_count(0),iint_displ(0),
 593      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
 594 #ifdef CRYST_SC
 595 cd       write (iout,*) "Gather alph"
 596 cd       call flush(iout)
 597        call MPI_Allgatherv(alph(iint_start),iint_count(fg_rank1),
 598      &   MPI_DOUBLE_PRECISION,alph(1),iint_count(0),iint_displ(0),
 599      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
 600 cd       write (iout,*) "Gather omeg"
 601 cd       call flush(iout)
 602        call MPI_Allgatherv(omeg(iint_start),iint_count(fg_rank1),
 603      &   MPI_DOUBLE_PRECISION,omeg(1),iint_count(0),iint_displ(0),
 604      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
 605 #endif
 606        time_gather=time_gather+MPI_Wtime()-time00
 607       endif
 608 #endif
 609       do i=1,nres-1
 610         do j=1,3
 611           dc_norm(j,i)=dc(j,i)*vbld_inv(i+1)
 612         enddo
 613       enddo
 614       do i=2,nres-1
 615         do j=1,3
 616           dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
 617         enddo
 618       enddo
 619       if (lprn) then
 620       do i=2,nres
 621        write (iout,1212) restyp(itype(i)),i,vbld(i),
 622      &rad2deg*theta(i),rad2deg*phi(i),vbld(nres+i),
 623      &rad2deg*alph(i),rad2deg*omeg(i)
 624       enddo
 625       endif
 626  1212 format (a3,'(',i3,')',2(f15.10,2f10.2))
 627 #ifdef TIMING
 628       time_intfcart=time_intfcart+MPI_Wtime()-time01
 629 #endif
 630       return
 631       end
 632 c----------------------------------------------------------------------------
 633       subroutine check_eint
 634 C Check the gradient of energy in internal coordinates.
 635       implicit real*8 (a-h,o-z)
 636       include 'DIMENSIONS'
 637       include 'COMMON.CHAIN'
 638       include 'COMMON.DERIV'
 639       include 'COMMON.IOUNITS'
 640       include 'COMMON.VAR'
 641       include 'COMMON.GEO'
 642       common /srutu/ icall
 643       dimension x(maxvar),gana(maxvar),gg(maxvar)
 644       integer uiparm(1)
 645       double precision urparm(1)
 646       double precision energia(0:n_ene),energia1(0:n_ene),
 647      &  energia2(0:n_ene)
 648       character*6 key
 649       external fdum
 650       call zerograd
 651       aincr=1.0D-7
 652       print '(a)','Calling CHECK_INT.'
 653       nf=0
 654       nfl=0
 655       icg=1
 656       call geom_to_var(nvar,x)
 657       call var_to_geom(nvar,x)
 658       call chainbuild
 659       icall=1
 660       print *,'ICG=',ICG
 661       call etotal(energia(0))
 662       etot = energia(0)
 663       call enerprint(energia(0))
 664       print *,'ICG=',ICG
 665 #ifdef MPL
 666       if (MyID.ne.BossID) then
 667         call mp_bcast(x(1),8*(nvar+3),BossID,fgGroupID)
 668         nf=x(nvar+1)
 669         nfl=x(nvar+2)
 670         icg=x(nvar+3)
 671       endif
 672 #endif
 673       nf=1
 674       nfl=3
 675 cd    write (iout,'(10f8.3)') (rad2deg*x(i),i=1,nvar)
 676       call gradient(nvar,x,nf,gana,uiparm,urparm,fdum)
 677 cd    write (iout,'(i3,1pe14.4)') (i,gana(i),i=1,nvar)
 678       icall=1
 679       do i=1,nvar
 680         xi=x(i)
 681         x(i)=xi-0.5D0*aincr
 682         call var_to_geom(nvar,x)
 683         call chainbuild
 684         call etotal(energia1(0))
 685         etot1=energia1(0)
 686         x(i)=xi+0.5D0*aincr
 687         call var_to_geom(nvar,x)
 688         call chainbuild
 689         call etotal(energia2(0))
 690         etot2=energia2(0)
 691         gg(i)=(etot2-etot1)/aincr
 692         write (iout,*) i,etot1,etot2
 693         x(i)=xi
 694       enddo
 695       write (iout,'(/2a)')' Variable        Numerical       Analytical',
 696      &    '     RelDiff*100% '
 697       do i=1,nvar
 698         if (i.le.nphi) then
 699           ii=i
 700           key = ' phi'
 701         else if (i.le.nphi+ntheta) then
 702           ii=i-nphi
 703           key=' theta'
 704         else if (i.le.nphi+ntheta+nside) then
 705            ii=i-(nphi+ntheta)
 706            key=' alpha'
 707         else
 708            ii=i-(nphi+ntheta+nside)
 709            key=' omega'
 710         endif
 711         write (iout,'(i3,a,i3,3(1pd16.6))')
 712      & i,key,ii,gg(i),gana(i),
 713      & 100.0D0*dabs(gg(i)-gana(i))/(dabs(gana(i))+aincr)
 714       enddo
 715       return
 716       end