correction of gen_rand_conf and preminim

[unres4.git] / source / unres / MD.F90

diff --git a/source/unres/MD.F90 b/source/unres/MD.F90
index 23e7bfa..a3451ec 100644 (file)
--- a/source/unres/MD.F90
+++ b/source/unres/MD.F90
@@ -1203,7 +1203,7 @@
         call zerograd
         call etotal(potEcomp)
 ! AL 4/17/17: Reduce the steps if NaNs occurred.
-        if (potEcomp(0).gt.0.99e20 .or. isnan(potEcomp(0)).gt.0) then
+        if (potEcomp(0).gt.0.99e18 .or. isnan(potEcomp(0)).gt.0) then
           d_time=d_time/2
           cycle
         endif
@@ -2513,8 +2513,10 @@
           if (overlapsc) then 
            print *, 'Calling OVERLAP_SC'
            call overlap_sc(fail)
+           print *,'after OVERLAP'
           endif 
           if (searchsc) then 
+           print *,'call SC_MOVE'
            call sc_move(2,nres-1,10,1d10,nft_sc,etot)
            print *,'SC_move',nft_sc,etot
            if(me.eq.king.or..not.out1file) &