wlaczona diagnostyka grad

[unres.git] / source / unres / src_MD-M / unres.F

diff --git a/source/unres/src_MD-M/unres.F b/source/unres/src_MD-M/unres.F
index 127056b..c2c56f5 100644 (file)
--- a/source/unres/src_MD-M/unres.F
+++ b/source/unres/src_MD-M/unres.F
@@ -94,6 +94,7 @@ C Fine-grain slaves just do energy and gradient components.
         call exec_mult_eeval_or_minim
       else if (modecalc.eq.5) then
         call exec_checkgrad
+        call exec_checkgrad
       else if (ModeCalc.eq.7) then
         call exec_map
       else if (ModeCalc.eq.8) then
@@ -600,11 +601,11 @@ c Broadcast the order to compute internal coordinates to the slaves.
       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)
+     &   (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"
+     &   "ETOT total","RMSD","nat.contact","nnt.contact"
       else
         write (istat,'(a5,14a12)')"#    ",
      &   (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
@@ -706,9 +707,14 @@ c      enddo
       write (iout,*) "Uconst",Uconst," Uconst_back",uconst_back
       print *,'icheckgrad=',icheckgrad
       goto (10,20,30) icheckgrad
-  10  call check_ecartint
+  10  print *,'kurwa0'
+      call check_ecartint
+      print *,'kurwa'
+      call check_ecartint
       return
-  20  call check_cartgrad
+  20  print *,'ja pierdole'
+      call check_cartgrad
+      call check_cartgrad
       return
   30  call check_eint
       return