projects
/
unres4.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
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.
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
d_time=d_time/2
cycle
endif
@@
-2513,8
+2513,10
@@
if (overlapsc) then
print *, 'Calling OVERLAP_SC'
call overlap_sc(fail)
if (overlapsc) then
print *, 'Calling OVERLAP_SC'
call overlap_sc(fail)
+ print *,'after OVERLAP'
endif
if (searchsc) then
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) &
call sc_move(2,nres-1,10,1d10,nft_sc,etot)
print *,'SC_move',nft_sc,etot
if(me.eq.king.or..not.out1file) &