X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fsrc%2Funres.F;fp=source%2Funres%2Fsrc_MD%2Fsrc%2Funres.F;h=0000000000000000000000000000000000000000;hb=0a11a2c4ccee14ed99ae44f2565b270ba8d4bbb6;hp=067f4d86dde998c07ac9d41693a1da6d16a876a5;hpb=5eb407964903815242c59de10960f42761139e10;p=unres.git

diff --git a/source/unres/src_MD/src/unres.F b/source/unres/src_MD/src/unres.F
deleted file mode 100644
index 067f4d8..0000000
--- a/source/unres/src_MD/src/unres.F
+++ /dev/null
@@ -1,791 +0,0 @@
-CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-C                                                                              C
-C                                U N R E S                                     C
-C                                                                              C
-C Program to carry out conformational search of proteins in an united-residue  C
-C approximation.                                                               C
-C                                                                              C
-CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-
-
-#ifdef MPI
-      include 'mpif.h'
-      include 'COMMON.SETUP'
-#endif
-      include 'COMMON.TIME1'
-      include 'COMMON.INTERACT'
-      include 'COMMON.NAMES'
-      include 'COMMON.GEO'
-      include 'COMMON.HEADER'
-      include 'COMMON.CONTROL'
-      include 'COMMON.CONTACTS'
-      include 'COMMON.CHAIN'
-      include 'COMMON.VAR'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.FFIELD'
-      include 'COMMON.REMD'
-      include 'COMMON.MD'
-      include 'COMMON.SBRIDGE'
-      double precision hrtime,mintime,sectime
-      character*64 text_mode_calc(-2:14) /'test',
-     & 'SC rotamer distribution',
-     & 'Energy evaluation or minimization',
-     & 'Regularization of PDB structure',
-     & 'Threading of a sequence on PDB structures',
-     & 'Monte Carlo (with minimization) ',
-     & 'Energy minimization of multiple conformations',
-     & 'Checking energy gradient',
-     & 'Entropic sampling Monte Carlo (with minimization)',
-     & 'Energy map',
-     & 'CSA calculations',
-     & 'Not used 9',
-     & 'Not used 10',
-     & 'Soft regularization of PDB structure',
-     & 'Mesoscopic molecular dynamics (MD) ',
-     & 'Not used 13',
-     & 'Replica exchange molecular dynamics (REMD)'/
-      external ilen
-
-c      call memmon_print_usage()
-
-      call init_task
-      if (me.eq.king)
-     & write(iout,*)'### LAST MODIFIED  11/03/09 1:19PM by czarek'  
-      if (me.eq.king) call cinfo
-C Read force field parameters and job setup data
-      call readrtns
-      call flush(iout)
-C
-      if (me.eq.king .or. .not. out1file) then
-       write (iout,'(2a/)') 
-     & text_mode_calc(modecalc)(:ilen(text_mode_calc(modecalc))),
-     & ' calculation.' 
-       if (minim) write (iout,'(a)') 
-     &  'Conformations will be energy-minimized.'
-       write (iout,'(80(1h*)/)') 
-      endif
-      call flush(iout)
-C
-      if (modecalc.eq.-2) then
-        call test
-        stop
-      else if (modecalc.eq.-1) then
-        write(iout,*) "call check_sc_map next"
-        call check_bond
-        stop
-      endif
-#ifdef MPI
-      if (fg_rank.gt.0) then
-C Fine-grain slaves just do energy and gradient components.
-        call ergastulum ! slave workhouse in Latin
-      else
-#endif
-      if (modecalc.eq.0) then
-        call exec_eeval_or_minim
-      else if (modecalc.eq.1) then
-        call exec_regularize
-      else if (modecalc.eq.2) then
-        call exec_thread
-      else if (modecalc.eq.3 .or. modecalc .eq.6) then
-        call exec_MC
-      else if (modecalc.eq.4) then
-        call exec_mult_eeval_or_minim
-      else if (modecalc.eq.5) then
-        call exec_checkgrad
-      else if (ModeCalc.eq.7) then
-        call exec_map
-      else if (ModeCalc.eq.8) then
-        call exec_CSA
-      else if (modecalc.eq.11) then
-        call exec_softreg
-      else if (modecalc.eq.12) then
-        call exec_MD
-      else if (modecalc.eq.14) then
-        call exec_MREMD
-      else
-        write (iout,'(a)') 'This calculation type is not supported',
-     &   ModeCalc
-      endif
-#ifdef MPI
-      endif
-C Finish task.
-      if (fg_rank.eq.0) call finish_task
-c      call memmon_print_usage()
-#ifdef TIMING
-       call print_detailed_timing
-#endif
-      call MPI_Finalize(ierr)
-      stop 'Bye Bye...'
-#else
-      call dajczas(tcpu(),hrtime,mintime,sectime)
-      stop '********** Program terminated normally.'
-#endif
-      end
-c--------------------------------------------------------------------------
-      subroutine exec_MD
-      include 'DIMENSIONS'
-#ifdef MPI
-      include "mpif.h"
-#endif
-      include 'COMMON.SETUP'
-      include 'COMMON.CONTROL'
-      include 'COMMON.IOUNITS'
-      if (me.eq.king .or. .not. out1file)
-     &   write (iout,*) "Calling chainbuild"
-      call chainbuild
-      call MD
-      return
-      end
-c---------------------------------------------------------------------------
-      subroutine exec_MREMD
-      include 'DIMENSIONS'
-#ifdef MPI
-      include "mpif.h"
-      include 'COMMON.SETUP'
-      include 'COMMON.CONTROL'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.REMD'
-      if (me.eq.king .or. .not. out1file)
-     &   write (iout,*) "Calling chainbuild"
-      call chainbuild
-      if (me.eq.king .or. .not. out1file)
-     &   write (iout,*) "Calling REMD"
-      if (remd_mlist) then 
-        call MREMD
-      else
-        do i=1,nrep
-          remd_m(i)=1
-        enddo
-        call MREMD
-      endif
-#else
-      write (iout,*) "MREMD works on parallel machines only"
-#endif
-      return
-      end
-c---------------------------------------------------------------------------
-      subroutine exec_eeval_or_minim
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-#ifdef MPI
-      include 'mpif.h'
-#endif
-      include 'COMMON.SETUP'
-      include 'COMMON.TIME1'
-      include 'COMMON.INTERACT'
-      include 'COMMON.NAMES'
-      include 'COMMON.GEO'
-      include 'COMMON.HEADER'
-      include 'COMMON.CONTROL'
-      include 'COMMON.CONTACTS'
-      include 'COMMON.CHAIN'
-      include 'COMMON.VAR'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.FFIELD'
-      include 'COMMON.REMD'
-      include 'COMMON.MD'
-      include 'COMMON.SBRIDGE'
-      common /srutu/ icall
-      double precision energy(0:n_ene)
-      double precision energy_long(0:n_ene),energy_short(0:n_ene)
-      if (indpdb.eq.0) call chainbuild
-#ifdef MPI
-      time00=MPI_Wtime()
-#else
-      time00=tcpu()
-#endif
-      call chainbuild_cart
-      if (split_ene) then
-       print *,"Processor",myrank," after chainbuild"
-       icall=1
-       call etotal_long(energy_long(0))
-       write (iout,*) "Printing long range energy"
-       call enerprint(energy_long(0))
-       call etotal_short(energy_short(0))
-       write (iout,*) "Printing short range energy"
-       call enerprint(energy_short(0))
-       do i=0,n_ene
-         energy(i)=energy_long(i)+energy_short(i)
-         write (iout,*) i,energy_long(i),energy_short(i),energy(i)
-       enddo
-       write (iout,*) "Printing long+short range energy"
-       call enerprint(energy(0))
-      endif
-      call etotal(energy(0))
-#ifdef MPI
-      time_ene=MPI_Wtime()-time00
-#else
-      time_ene=tcpu()-time00
-#endif
-      write (iout,*) "Time for energy evaluation",time_ene
-      print *,"after etotal"
-      etota = energy(0)
-      etot =etota
-      call enerprint(energy(0))
-      call hairpin(.true.,nharp,iharp)
-      call secondary2(.true.)
-      if (minim) then
-crc overlap test
-        if (overlapsc) then 
-          print *, 'Calling OVERLAP_SC'
-          call overlap_sc(fail)
-        endif 
-
-        if (searchsc) then 
-          call sc_move(2,nres-1,10,1d10,nft_sc,etot)
-          print *,'SC_move',nft_sc,etot
-          write(iout,*) 'SC_move',nft_sc,etot
-        endif 
-
-        if (dccart) then
-          print *, 'Calling MINIM_DC'
-#ifdef MPI
-          time1=MPI_WTIME()
-#else
-          time1=tcpu()
-#endif
-          call minim_dc(etot,iretcode,nfun)
-        else
-          if (indpdb.ne.0) then 
-            call bond_regular
-            call chainbuild
-          endif
-          call geom_to_var(nvar,varia)
-          print *,'Calling MINIMIZE.'
-#ifdef MPI
-          time1=MPI_WTIME()
-#else
-          time1=tcpu()
-#endif
-          call minimize(etot,varia,iretcode,nfun)
-        endif
-        print *,'SUMSL return code is',iretcode,' eval ',nfun
-#ifdef MPI
-        evals=nfun/(MPI_WTIME()-time1)
-#else
-        evals=nfun/(tcpu()-time1)
-#endif
-        print *,'# eval/s',evals
-        print *,'refstr=',refstr
-        call hairpin(.true.,nharp,iharp)
-        call secondary2(.true.)
-        call etotal(energy(0))
-        etot = energy(0)
-        call enerprint(energy(0))
-
-        call intout
-        call briefout(0,etot)
-        if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
-          write (iout,'(a,i3)') 'SUMSL return code:',iretcode
-          write (iout,'(a,i20)') '# of energy evaluations:',nfun+1
-          write (iout,'(a,f16.3)')'# of energy evaluations/sec:',evals
-      else
-        print *,'refstr=',refstr
-        if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
-        call briefout(0,etot)
-      endif
-      if (outpdb) call pdbout(etot,titel(:32),ipdb)
-      if (outmol2) call mol2out(etot,titel(:32))
-      return
-      end
-c---------------------------------------------------------------------------
-      subroutine exec_regularize
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-#ifdef MPI
-      include 'mpif.h'
-#endif
-      include 'COMMON.SETUP'
-      include 'COMMON.TIME1'
-      include 'COMMON.INTERACT'
-      include 'COMMON.NAMES'
-      include 'COMMON.GEO'
-      include 'COMMON.HEADER'
-      include 'COMMON.CONTROL'
-      include 'COMMON.CONTACTS'
-      include 'COMMON.CHAIN'
-      include 'COMMON.VAR'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.FFIELD'
-      include 'COMMON.REMD'
-      include 'COMMON.MD'
-      include 'COMMON.SBRIDGE'
-      double precision energy(0:n_ene)
-
-      call gen_dist_constr
-      call sc_conf
-      call intout
-      call regularize(nct-nnt+1,etot,rms,cref(1,nnt),iretcode)
-      call etotal(energy(0))
-      energy(0)=energy(0)-energy(14)
-      etot=energy(0)
-      call enerprint(energy(0))
-      call intout
-      call briefout(0,etot)
-      if (outpdb) call pdbout(etot,titel(:32),ipdb)
-      if (outmol2) call mol2out(etot,titel(:32))
-      if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
-      write (iout,'(a,i3)') 'SUMSL return code:',iretcode
-      return
-      end
-c---------------------------------------------------------------------------
-      subroutine exec_thread
-      include 'DIMENSIONS'
-#ifdef MP
-      include "mpif.h"
-#endif
-      include "COMMON.SETUP"
-      call thread_seq
-      return
-      end
-c---------------------------------------------------------------------------
-      subroutine exec_MC
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      character*10 nodeinfo
-      double precision varia(maxvar)
-#ifdef MPI
-      include "mpif.h"
-#endif
-      include "COMMON.SETUP"
-      include 'COMMON.CONTROL'
-      call mcm_setup
-      if (minim) then
-#ifdef MPI
-        if (modecalc.eq.3) then
-          call do_mcm(ipar)
-        else
-          call entmcm
-        endif
-#else
-        if (modecalc.eq.3) then
-          call do_mcm(ipar)
-        else
-          call entmcm
-        endif
-#endif
-      else
-        call monte_carlo
-      endif
-      return
-      end
-c---------------------------------------------------------------------------
-      subroutine exec_mult_eeval_or_minim
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-#ifdef MPI
-      include 'mpif.h'
-      dimension muster(mpi_status_size)
-#endif
-      include 'COMMON.SETUP'
-      include 'COMMON.TIME1'
-      include 'COMMON.INTERACT'
-      include 'COMMON.NAMES'
-      include 'COMMON.GEO'
-      include 'COMMON.HEADER'
-      include 'COMMON.CONTROL'
-      include 'COMMON.CONTACTS'
-      include 'COMMON.CHAIN'
-      include 'COMMON.VAR'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.FFIELD'
-      include 'COMMON.REMD'
-      include 'COMMON.MD'
-      include 'COMMON.SBRIDGE'
-      double precision varia(maxvar)
-      dimension ind(6)
-      double precision energy(0:max_ene)
-      logical eof
-      eof=.false.
-#ifdef MPI
-      if(me.ne.king) then
-        call minim_mcmf
-        return
-      endif
-
-      close (intin)
-      open(intin,file=intinname,status='old')
-      write (istat,'(a5,20a12)')"#    ",
-     &  (wname(print_order(i)),i=1,nprint_ene)
-      if (refstr) then
-        write (istat,'(a5,20a12)')"#    ",
-     &   (ename(print_order(i)),i=1,nprint_ene),
-     &   "ETOT total","RMSD","nat.contact","nnt.contact"        
-      else
-        write (istat,'(a5,20a12)')"#    ",
-     &    (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
-      endif
-
-      if (.not.minim) then
-        do while (.not. eof)
-          if (read_cart) then
-            read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
-            call read_x(intin,*11)
-#ifdef MPI
-c Broadcast the order to compute internal coordinates to the slaves.
-            if (nfgtasks.gt.1)
-     &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
-#endif
-            call int_from_cart1(.false.)
-          else
-            read (intin,'(i5)',end=1100,err=1100) iconf
-            call read_angles(intin,*11)
-            call geom_to_var(nvar,varia)
-            call chainbuild
-          endif
-          write (iout,'(a,i7)') 'Conformation #',iconf
-          call etotal(energy(0))
-          call briefout(iconf,energy(0))
-          call enerprint(energy(0))
-          etot=energy(0)
-          if (refstr) then 
-            call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
-            write (istat,'(i5,20(f12.3))') iconf,
-     &      (energy(print_order(i)),i=1,nprint_ene),etot,
-     &       rms,frac,frac_nn,co
-cjlee end
-          else
-            write (istat,'(i5,16(f12.3))') iconf,
-     &     (energy(print_order(i)),i=1,nprint_ene),etot
-          endif
-        enddo
-1100    continue
-        goto 1101
-      endif
-
-      mm=0
-      imm=0
-      nft=0
-      ene0=0.0d0
-      n=0
-      iconf=0
-c      do n=1,nzsc
-      do while (.not. eof)
-        mm=mm+1
-        if (mm.lt.nodes) then
-          if (read_cart) then
-            read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
-            call read_x(intin,*11)
-#ifdef MPI
-c Broadcast the order to compute internal coordinates to the slaves.
-            if (nfgtasks.gt.1) 
-     &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
-#endif
-            call int_from_cart1(.false.)
-          else
-            read (intin,'(i5)',end=11,err=11) iconf
-            call read_angles(intin,*11)
-            call geom_to_var(nvar,varia)
-            call chainbuild
-          endif
-          write (iout,'(a,i7)') 'Conformation #',iconf
-          n=n+1
-         imm=imm+1
-         ind(1)=1
-         ind(2)=n
-         ind(3)=0
-         ind(4)=0
-         ind(5)=0
-         ind(6)=0
-         ene0=0.0d0
-         call mpi_send(ind,6,mpi_integer,mm,idint,CG_COMM,
-     *                  ierr)
-         call mpi_send(varia,nvar,mpi_double_precision,mm,
-     *                  idreal,CG_COMM,ierr)
-         call mpi_send(ene0,1,mpi_double_precision,mm,
-     *                  idreal,CG_COMM,ierr)
-c         print *,'task ',n,' sent to worker ',mm,nvar
-        else
-         call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint,
-     *                 CG_COMM,muster,ierr)
-         man=muster(mpi_source)
-c         print *,'receiving result from worker ',man,' (',iii1,iii,')'
-         call mpi_recv(varia,nvar,mpi_double_precision, 
-     *               man,idreal,CG_COMM,muster,ierr)
-         call mpi_recv(ene,1,
-     *               mpi_double_precision,man,idreal,
-     *               CG_COMM,muster,ierr)
-         call mpi_recv(ene0,1,
-     *               mpi_double_precision,man,idreal,
-     *               CG_COMM,muster,ierr)
-c         print *,'result received from worker ',man,' sending now'
-
-          call var_to_geom(nvar,varia)
-          call chainbuild
-          call etotal(energy(0))
-          iconf=ind(2)
-          write (iout,*)
-          write (iout,*)
-          write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5)
-
-          etot=energy(0)
-          call enerprint(energy(0))
-          call briefout(it,etot)
-c          if (minim) call briefout(it,etot)
-          if (refstr) then 
-            call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
-            write (istat,'(i5,19(f12.3))') iconf,
-     &     (energy(print_order(i)),i=1,nprint_ene),etot,
-     &     rms,frac,frac_nn,co
-          else
-            write (istat,'(i5,15(f12.3))') iconf,
-     &     (energy(print_order(i)),i=1,nprint_ene),etot
-          endif
-
-          imm=imm-1
-          if (read_cart) then
-            read (intin,'(e15.10,e15.5)',end=1101,err=1101) time,ene
-            call read_x(intin,*11)
-#ifdef MPI
-c Broadcast the order to compute internal coordinates to the slaves.
-            if (nfgtasks.gt.1)
-     &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
-#endif
-            call int_from_cart1(.false.)
-          else
-            read (intin,'(i5)',end=1101,err=1101) iconf
-            call read_angles(intin,*11)
-            call geom_to_var(nvar,varia)
-            call chainbuild
-          endif
-          n=n+1
-          imm=imm+1
-          ind(1)=1
-          ind(2)=n
-          ind(3)=0
-          ind(4)=0
-          ind(5)=0
-          ind(6)=0
-          call mpi_send(ind,6,mpi_integer,man,idint,CG_COMM,
-     *                  ierr)
-          call mpi_send(varia,nvar,mpi_double_precision,man, 
-     *                  idreal,CG_COMM,ierr)
-          call mpi_send(ene0,1,mpi_double_precision,man,
-     *                  idreal,CG_COMM,ierr)
-          nf_mcmf=nf_mcmf+ind(4)
-          nmin=nmin+1
-        endif
-      enddo
-11    continue
-      do j=1,imm
-        call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint,
-     *               CG_COMM,muster,ierr)
-        man=muster(mpi_source)
-        call mpi_recv(varia,nvar,mpi_double_precision, 
-     *               man,idreal,CG_COMM,muster,ierr)
-        call mpi_recv(ene,1,
-     *               mpi_double_precision,man,idreal,
-     *               CG_COMM,muster,ierr)
-        call mpi_recv(ene0,1,
-     *               mpi_double_precision,man,idreal,
-     *               CG_COMM,muster,ierr)
-
-        call var_to_geom(nvar,varia)
-        call chainbuild
-        call etotal(energy(0))
-        iconf=ind(2)
-        write (iout,*)
-        write (iout,*)
-        write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5)
-
-        etot=energy(0)
-        call enerprint(energy(0))
-        call briefout(it,etot)
-        if (refstr) then 
-          call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
-          write (istat,'(i5,19(f12.3))') iconf,
-     &   (energy(print_order(i)),i=1,nprint_ene),etot,
-     &   rms,frac,frac_nn,co
-        else
-          write (istat,'(i5,15(f12.3))') iconf,
-     &    (energy(print_order(i)),i=1,nprint_ene),etot
-        endif
-        nmin=nmin+1
-      enddo
-1101  continue
-      do i=1, nodes-1
-         ind(1)=0
-         ind(2)=0
-         ind(3)=0
-         ind(4)=0
-         ind(5)=0
-         ind(6)=0
-         call mpi_send(ind,6,mpi_integer,i,idint,CG_COMM,
-     *                  ierr)
-      enddo
-#else
-      close (intin)
-      open(intin,file=intinname,status='old')
-      write (istat,'(a5,20a12)')"#    ",
-     &   (wname(print_order(i)),i=1,nprint_ene)
-      write (istat,'("#    ",20(1pe12.4))')
-     &   (weights(print_order(i)),i=1,nprint_ene)
-      if (refstr) then
-        write (istat,'(a5,20a12)')"#    ",
-     &   (ename(print_order(i)),i=1,nprint_ene),
-     &   "ETOT total","RMSD","nat.contact","nnt.contact"
-      else
-        write (istat,'(a5,14a12)')"#    ",
-     &   (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
-      endif
-      do while (.not. eof)
-          if (read_cart) then
-            read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
-            call read_x(intin,*11)
-#ifdef MPI
-c Broadcast the order to compute internal coordinates to the slaves.
-            if (nfgtasks.gt.1)
-     &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
-#endif
-            call int_from_cart1(.false.)
-          else
-            read (intin,'(i5)',end=1100,err=1100) iconf
-            call read_angles(intin,*11)
-            call geom_to_var(nvar,varia)
-            call chainbuild
-          endif
-        write (iout,'(a,i7)') 'Conformation #',iconf
-        if (minim) call minimize(etot,varia,iretcode,nfun)
-        call etotal(energy(0))
-
-        etot=energy(0)
-        call enerprint(energy(0))
-        if (minim) call briefout(it,etot) 
-        if (refstr) then 
-          call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
-          write (istat,'(i5,18(f12.3))') iconf,
-     &   (energy(print_order(i)),i=1,nprint_ene),
-     &   etot,rms,frac,frac_nn,co
-cjlee end
-        else
-          write (istat,'(i5,14(f12.3))') iconf,
-     &   (energy(print_order(i)),i=1,nprint_ene),etot
-        endif
-      enddo
-   11 continue
- 1100 continue
-#endif
-      return
-      end
-c---------------------------------------------------------------------------
-      subroutine exec_checkgrad
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-#ifdef MPI
-      include 'mpif.h'
-#endif
-      include 'COMMON.SETUP'
-      include 'COMMON.TIME1'
-      include 'COMMON.INTERACT'
-      include 'COMMON.NAMES'
-      include 'COMMON.GEO'
-      include 'COMMON.HEADER'
-      include 'COMMON.CONTROL'
-      include 'COMMON.CONTACTS'
-      include 'COMMON.CHAIN'
-      include 'COMMON.VAR'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.FFIELD'
-      include 'COMMON.REMD'
-      include 'COMMON.MD'
-      include 'COMMON.SBRIDGE'
-      common /srutu/ icall
-      double precision energy(0:max_ene)
-c      do i=2,nres
-c        vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0)
-c        if (itype(i).ne.10) 
-c     &      vbld(i+nres)=vbld(i+nres)+ran_number(-0.001d0,0.001d0)
-c      enddo
-      if (indpdb.eq.0) call chainbuild
-c      do i=0,nres
-c        do j=1,3
-c          dc(j,i)=dc(j,i)+ran_number(-0.2d0,0.2d0)
-c        enddo
-c      enddo
-c      do i=1,nres-1
-c        if (itype(i).ne.10) then
-c          do j=1,3
-c            dc(j,i+nres)=dc(j,i+nres)+ran_number(-0.2d0,0.2d0)
-c          enddo
-c        endif
-c      enddo
-c      do j=1,3
-c        dc(j,0)=ran_number(-0.2d0,0.2d0)
-c      enddo
-      usampl=.true.
-      totT=1.d0
-      eq_time=0.0d0
-      call read_fragments
-      read(inp,*) t_bath
-      call rescale_weights(t_bath)
-      call chainbuild_cart
-      call cartprint
-      call intout
-      icall=1
-      call etotal(energy(0))
-      etot = energy(0)
-      call enerprint(energy(0))
-      write (iout,*) "Uconst",Uconst," Uconst_back",uconst_back
-      print *,'icheckgrad=',icheckgrad
-      goto (10,20,30) icheckgrad
-  10  call check_ecartint
-      return
-  20  call check_cartgrad
-      return
-  30  call check_eint
-      return
-      end
-c---------------------------------------------------------------------------
-      subroutine exec_map
-C Energy maps
-      call map_read
-      call map
-      return
-      end
-c---------------------------------------------------------------------------
-      subroutine exec_CSA
-#ifdef MPI
-      include "mpif.h"
-#endif
-      include 'DIMENSIONS'
-      include 'COMMON.IOUNITS'
-C Conformational Space Annealling programmed by Jooyoung Lee.
-C This method works only with parallel machines!
-#ifdef MPI
-      call together
-#else
-      write (iout,*) "CSA works on parallel machines only"
-#endif
-      return
-      end
-c---------------------------------------------------------------------------
-      subroutine exec_softreg
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.CONTROL'
-      double precision energy(0:max_ene)
-      logical debug /.false./
-      call chainbuild
-      call etotal(energy(0))
-      call enerprint(energy(0))
-      if (.not.lsecondary) then
-        write(iout,*) 'Calling secondary structure recognition'
-        call secondary2(debug)
-      else
-        write(iout,*) 'Using secondary structure supplied in pdb'
-      endif
-
-      call softreg
-
-      call etotal(energy(0))
-      etot=energy(0)
-      call enerprint(energy(0))
-      call intout
-      call briefout(0,etot)
-      call secondary2(.true.)
-      if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
-      return
-      end