corrections to unres src_MIN

[unres.git] / source / unres / src_MIN / minimize_p.F

diff --git a/source/unres/src_MIN/minimize_p.F b/source/unres/src_MIN/minimize_p.F
index 1721510..2fa0ec8 100644 (file)
--- a/source/unres/src_MIN/minimize_p.F
+++ b/source/unres/src_MIN/minimize_p.F
@@ -27,7 +27,10 @@
 c      common /przechowalnia/ v
 
       icall = 1
-c      print *,"liv",liv," lv",lv
+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                                                          
@@ -86,8 +89,8 @@ cd    print *,'Calling SUMSL'
       etot=v(10)                                                      
       iretcode=iv(1)
 cd    print *,'Exit SUMSL; return code:',iretcode,' energy:',etot
-      write (iout,'(/a,i4,a,f15.5/)') 'SUMSL return code:',iv(1),
-     &   " energy",etot
+cd    write (iout,'(/a,i4,a,f15.5/)') 'SUMSL return code:',iv(1),
+cd     &   " energy",etot
       call var_to_geom(nvar,x)
 c      call chainbuild
 c      call etotal(energia(0))