X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MIN%2Fminimize_p.F;h=72190e8f95b1a06b86ccf607ccb3190e947d0cfa;hb=eb99e7324e8d488f1fc782e2fbd3f1fb41e53f99;hp=5252faa98a7ac22a7041a71d8aed32861564dc9a;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git

diff --git a/source/unres/src_MIN/minimize_p.F b/source/unres/src_MIN/minimize_p.F
index 5252faa..72190e8 100644
--- a/source/unres/src_MIN/minimize_p.F
+++ b/source/unres/src_MIN/minimize_p.F
@@ -27,11 +27,10 @@
 c      common /przechowalnia/ v
 
       icall = 1
-
-      NOT_DONE=.TRUE.
-
-c     DO WHILE (NOT_DONE)
-
+C Following 3 line for diagnostics; comment out if not needed
+      write(iout,*) "Enter MINIMIZE liv",liv," lv",lv
+      write (iout,*) "Coordinates before minimization"
+      call intout
       call deflt(2,iv,liv,lv,v)                                         
 * 12 means fresh start, dont call deflt                                 
       iv(1)=12                                                          
@@ -42,16 +41,16 @@ c     DO WHILE (NOT_DONE)
       if (maxmin.eq.0) maxmin=1000
       iv(18)=maxmin
 * controls output                                                       
-      iv(19)=2                                                          
+      iv(19)=2
 * selects output unit                                                   
-c     iv(21)=iout                                                       
-      iv(21)=iout
+      iv(21)=0
+      if (print_min_ini+print_min_stat+print_min_res.gt.0) iv(21)=iout
 * 1 means to print out result                                           
-      iv(22)=1                                                          
+      iv(22)=print_min_res
 * 1 means to print out summary stats                                    
-      iv(23)=1                                                          
+      iv(23)=print_min_stat
 * 1 means to print initial x and d                                      
-      iv(24)=1                                                          
+      iv(24)=print_min_ini
 * min val for v(radfac) default is 0.1                                  
       v(24)=0.1D0                                                       
 * max val for v(radfac) default is 4.0                                  
@@ -79,10 +78,6 @@ c     v(25)=4.0D0
         d(i)=1.0D-1
       enddo
 cd    print *,'Calling SUMSL'
-c     call var_to_geom(nvar,x)
-c     call chainbuild
-c     call etotal(energia(0))
-c     etot = energia(0)
       IF (mask_r) THEN
        call x2xx(x,xx,nvar_restr)
        call sumsl(nvar_restr,d,xx,func_restr,grad_restr,
@@ -94,25 +89,15 @@ c     etot = energia(0)
       etot=v(10)                                                      
       iretcode=iv(1)
 cd    print *,'Exit SUMSL; return code:',iretcode,' energy:',etot
-cd    write (iout,'(/a,i4/)') 'SUMSL return code:',iv(1)
-c     call intout
-c     change=reduce(x)
+      write (iout,'(/a,i4,a,f15.5/)') 'SUMSL return code:',iv(1),
+     &   " energy",etot
       call var_to_geom(nvar,x)
-c     if (change) then
-c       write (iout,'(a)') 'Reduction worked, minimizing again...'
-c     else
-c       not_done=.false.
-c     endif
-      call chainbuild
-c     call etotal(energia(0))
-c     etot=energia(0)
-c     call enerprint(energia(0))
+c      call chainbuild
+c      call etotal(energia(0))
+c      etot=energia(0)
+c      call enerprint(energia(0))
       nfun=iv(6)
 
-c     write (*,*) 'Processor',MyID,' leaves MINIMIZE.'
-
-c     ENDDO ! NOT_DONE
-
       return  
       end  
 #ifdef MPI
@@ -435,14 +420,13 @@ c      common /przechowalnia/ v
 * controls output                                                       
       iv(19)=2                                                          
 * selects output unit                                                   
-       iv(21)=iout                                                       
-c      iv(21)=0
+      if (print_min_ini+print_min_stat+print_min_res.gt.0) iv(21)=iout
 * 1 means to print out result                                           
-      iv(22)=1                                                         
+      iv(22)=print_min_res
 * 1 means to print out summary stats                                    
-      iv(23)=1                                                          
+      iv(23)=print_min_stat
 * 1 means to print initial x and d                                      
-      iv(24)=1                                                         
+      iv(24)=print_min_ini
 * min val for v(radfac) default is 0.1                                  
       v(24)=0.1D0                                                       
 * max val for v(radfac) default is 4.0