X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=source%2Funres%2Fsrc_CSA_DiL%2Fminim_mult.F;fp=source%2Funres%2Fsrc_CSA_DiL%2Fminim_mult.F;h=0000000000000000000000000000000000000000;hp=0af0b3b8e703430a0cceeb1218538d07af3ff834;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30

diff --git a/source/unres/src_CSA_DiL/minim_mult.F b/source/unres/src_CSA_DiL/minim_mult.F
deleted file mode 100644
index 0af0b3b..0000000
--- a/source/unres/src_CSA_DiL/minim_mult.F
+++ /dev/null
@@ -1,131 +0,0 @@
-#ifdef MPI
-      subroutine minim_mcmf
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      parameter (liv=60,lv=(77+maxvar*(maxvar+17)/2)) 
-      include 'COMMON.VAR'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.MINIM'
-      include 'mpif.h'
-      external func,gradient,fdum
-      real ran1,ran2,ran3
-      include 'COMMON.SETUP'
-      include 'COMMON.GEO'
-      include 'COMMON.CHAIN'
-      include 'COMMON.FFIELD'
-      dimension muster(mpi_status_size)
-      dimension var(maxvar),erg(mxch*(mxch+1)/2+1)
-      double precision d(maxvar),v(1:lv+1),garbage(maxvar)                     
-      dimension indx(6)
-      dimension iv(liv)                                               
-      dimension idum(1),rdum(1)
-      double precision przes(3),obrot(3,3)
-      logical non_conv
-      data rad /1.745329252d-2/
-      common /przechowalnia/ v
-
-      ichuj=0
-   10 continue
-      ichuj = ichuj + 1
-      call mpi_recv(indx,6,mpi_integer,king,idint,CG_COMM,
-     *              muster,ierr)
-      if (indx(1).eq.0) return
-c      print *, 'worker ',me,' received order ',indx(2)
-      call mpi_recv(var,nvar,mpi_double_precision,
-     *              king,idreal,CG_COMM,muster,ierr)
-      call mpi_recv(ene0,1,mpi_double_precision,
-     *              king,idreal,CG_COMM,muster,ierr)
-c      print *, 'worker ',me,' var read '
-
-
-      call deflt(2,iv,liv,lv,v)                                         
-* 12 means fresh start, dont call deflt                                 
-      iv(1)=12                                                          
-* max num of fun calls                                                  
-      if (maxfun.eq.0) maxfun=500
-      iv(17)=maxfun
-* max num of iterations                                                 
-      if (maxmin.eq.0) maxmin=1000
-      iv(18)=maxmin
-* controls output                                                       
-      iv(19)=2                                                          
-* selects output unit                                                   
-c      iv(21)=iout                                                       
-      iv(21)=0
-* 1 means to print out result                                           
-      iv(22)=0                                                          
-* 1 means to print out summary stats                                    
-      iv(23)=0                                                          
-* 1 means to print initial x and d                                      
-      iv(24)=0                                                          
-* min val for v(radfac) default is 0.1                                  
-      v(24)=0.1D0                                                       
-* max val for v(radfac) default is 4.0                                  
-      v(25)=2.0D0                                                       
-* check false conv if (act fnctn decrease) .lt. v(26)*(exp decrease)    
-* the sumsl default is 0.1                                              
-      v(26)=0.1D0
-* false conv if (act fnctn decrease) .lt. v(34)                         
-* the sumsl default is 100*machep                                       
-      v(34)=v(34)/100.0D0                                               
-* absolute convergence                                                  
-      if (tolf.eq.0.0D0) tolf=1.0D-4
-      v(31)=tolf
-* relative convergence                                                  
-      if (rtolf.eq.0.0D0) rtolf=1.0D-4
-      v(32)=rtolf
-* controls initial step size                                            
-       v(35)=1.0D-1                                                    
-* large vals of d correspond to small components of step                
-      do i=1,nphi
-        d(i)=1.0D-1
-      enddo
-      do i=nphi+1,nvar
-        d(i)=1.0D-1
-      enddo
-c  minimize energy
-
-      call func(nvar,var,nf,eee,idum,rdum,fdum)
-      if(eee.gt.1.0d18) then
-c       print *,'MINIM_JLEE: ',me,' CHUJ NASTAPIL'
-c       print *,' energy before SUMSL =',eee
-c       print *,' aborting local minimization'
-       iv(1)=-1
-       v(10)=eee
-       nf=1
-       go to 201
-      endif
-
-      call sumsl(nvar,d,var,func,gradient,iv,liv,lv,v,idum,rdum,fdum)
-c  find which conformation was returned from sumsl
-        nf=iv(7)+1
-  201  continue
-c total # of ftn evaluations (for iwf=0, it includes all minimizations).
-        indx(4)=nf
-        indx(5)=iv(1)
-        eee=v(10)
-
-        call mpi_send(indx,6,mpi_integer,king,idint,CG_COMM,
-     *                 ierr)
-c       print '(a5,i3,15f10.5)', 'ENEX0',indx(1),v(10)
-c       print *,indx(2),indx(5)
-        call mpi_send(var,nvar,mpi_double_precision,
-     *               king,idreal,CG_COMM,ierr)
-        call mpi_send(eee,1,mpi_double_precision,king,idreal,
-     *                 CG_COMM,ierr)
-        call mpi_send(ene0,1,mpi_double_precision,king,idreal,
-     *                 CG_COMM,ierr)
-        go to 10
-
-      return
-      end
-#else
-      subroutine minim_mcmf
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.IOUNITS'
-      write (iout,*) "Unsupported option for serial version"
-      return
-      end
-#endif
-