From: Adam Liwo <adam@matrix.chem.cornell.edu>
Date: Mon, 18 Jun 2012 13:58:32 +0000 (-0400)
Subject: Merge branch 'adam' into devel
X-Git-Tag: v.3.2~80^2~11
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=951f0fe4ce7a66542c398754524d8ae3d9b5dc5a;hp=-c;p=unres.git

Merge branch 'adam' into devel
Merging adam with devel
Conflicts:
	source/unres/src_CSA/readrtns_csa.F
---

951f0fe4ce7a66542c398754524d8ae3d9b5dc5a
diff --combined bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe~adam
index 0000000,0000000..59d3545
new file mode 100755
Binary files differ
diff --combined source/unres/src_CSA/readrtns_csa.F
index df144f4,a070596..6e222d4
--- a/source/unres/src_CSA/readrtns_csa.F
+++ b/source/unres/src_CSA/readrtns_csa.F
@@@ -138,7 -138,7 +138,7 @@@ C Set up the time limit (caution! The t
        call readi(controlcard,'MAXGEN',maxgen,10000)
        call readi(controlcard,'MAXOVERLAP',maxoverlap,1000)
        call readi(controlcard,"KDIAG",kdiag,0)
-       call readi(controlcard,"RESCALE_MODE",rescale_mode,1)
+       call readi(controlcard,"RESCALE_MODE",rescale_mode,0)
        if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0)
       & write (iout,*) "RESCALE_MODE",rescale_mode
        split_ene=index(controlcard,'SPLIT_ENE').gt.0
@@@ -380,7 -380,7 +380,7 @@@
          bad(i,1)=scalscp*bad(i,1)
          bad(i,2)=scalscp*bad(i,2)
        enddo
-       call rescale_weights(t_bath)
+ c      call rescale_weights(t_bath)
        if(me.eq.king.or..not.out1file)
       & write (iout,22) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,
       &  wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,
@@@ -577,8 -577,8 +577,13 @@@ C     Juyong:READ read_inf
  C     READ fragment information!!
  C     both routines should be in dfa.F file!!
  
++<<<<<<< HEAD
 +      if (.not. (wdfa_dist.eq.0.0 .and. wdfa_tor.eq.0.0 .and.
 +     &            wdfa_nei.eq.0.0 .and. wdfa_beta.eq.0.0)) then
++=======
+       if (.not. (wdfa_dist.eq.0.0 .and. wdfa_tor.eq.0.0
+      &      .and. wdfa_nei.eq.0.0 .and. wdfa_beta.eq.0.0)) then
++>>>>>>> adam
         call init_dfa_vars
         print*, 'init_dfa_vars finished!'
         call read_dfa_info
@@@ -1154,6 -1154,9 +1159,9 @@@ c!bank
        call readi(minimcard,'MINFUN',minfun,maxmin)
        call reada(minimcard,'TOLF',tolf,1.0D-2)
        call reada(minimcard,'RTOLF',rtolf,1.0D-4)
+       print_min_stat=min0(index(minimcard,'PRINT_MIN_STAT'),1)
+       print_min_res=min0(index(minimcard,'PRINT_MIN_RES'),1)
+       print_min_ini=min0(index(minimcard,'PRINT_MIN_INI'),1)
        write (iout,'(/80(1h*)/20x,a/80(1h*))') 
       &         'Options in energy minimization:'
        write (iout,'(4(a,i5),a,1pe14.5,a,1pe14.5)')
diff --combined source/unres/src_CSA/unres_csa.F
index f229a9a,00f9e19..ce55133
--- a/source/unres/src_CSA/unres_csa.F
+++ b/source/unres/src_CSA/unres_csa.F
@@@ -148,6 -148,7 +148,7 @@@ c      include 'COMMON.MD
        common /srutu/ icall
        double precision energy(0:n_ene)
        double precision energy_long(0:n_ene),energy_short(0:n_ene)
+       double precision varia(maxvar)
        if (indpdb.eq.0) call chainbuild
  c      time00=MPI_Wtime()
        call chainbuild_cart
@@@ -266,8 -267,8 +267,8 @@@ c      endd
        totT=1.d0
        eq_time=0.0d0
  c      call read_fragments
-       read(inp,*) t_bath
-       call rescale_weights(t_bath)
+ c      read(inp,*) t_bath
+ c      call rescale_weights(t_bath)
        call chainbuild_cart
        call cartprint
        call intout
@@@ -302,6 -303,7 +303,7 @@@ C This method works only with parallel 
        return
        end
  c---------------------------------------------------------------------------
+ #ifdef MPI
        subroutine exec_mult_eeval_or_minim
        implicit real*8 (a-h,o-z)
        include 'DIMENSIONS'
@@@ -441,8 -443,7 +443,8 @@@ c         print *,'result received fro
            iconf=ind(2)
            write (iout,*)
            write (iout,*)
 -          write (iout,*) 'Conformation #',iconf,ind(5)
 +          write (iout,*) 'Conformation #',iconf," sumsl return code ",
 +     &                      ind(5)
  
            etot=energy(0)
            call enerprint(energy(0))
@@@ -460,14 -461,14 +462,14 @@@
  
            imm=imm-1
            if (read_cart) then
 -            read (intin,'(e15.10,e15.5)',end=1101,err=1101) time,ene
 +            read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
              call read_x(intin,*11)
  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)
              call int_from_cart1(.false.)
            else
 -            read (intin,'(i5)',end=1101,err=1101) iconf
 +            read (intin,'(i5)',end=11,err=11) iconf
              call read_angles(intin,*11)
              call geom_to_var(nvar,varia)
              call chainbuild
@@@ -511,8 -512,7 +513,8 @@@
          iconf=ind(2)
          write (iout,*)
          write (iout,*)
 -        write (iout,*) 'Conformation #',iconf,ind(5)
 +        write (iout,*) 'Conformation #',iconf," sumsl return code ",
 +     &                  ind(5)
  
          etot=energy(0)
          call enerprint(energy(0))
@@@ -542,5 -542,13 +544,13 @@@
        enddo
        return
        end
+ #else
+       subroutine exec_mult_eeval_or_minim
+       include 'DIMENSIONS'
+       include 'COMMON.IOUNITS'
+       write (iout,*) "Unsupported option in serial version"
+       return
+       end
+ #endif
  c---------------------------------------------------------------------------