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dynamic dissulfides with finegrain parallelization cont.
[unres.git]
/
source
/
unres
/
src_MD
/
energy_p_new_barrier.F
diff --git
a/source/unres/src_MD/energy_p_new_barrier.F
b/source/unres/src_MD/energy_p_new_barrier.F
index
2557051
..
a2eb0f9
100644
(file)
--- a/
source/unres/src_MD/energy_p_new_barrier.F
+++ b/
source/unres/src_MD/energy_p_new_barrier.F
@@
-134,7
+134,7
@@
C
cmc
cmc Sep-06: egb takes care of dynamic ss bonds too
cmc
cmc
cmc Sep-06: egb takes care of dynamic ss bonds too
cmc
- if (dyn_ss) call dyn_set_nss
+c if (dyn_ss) call dyn_set_nss
c print *,"Processor",myrank," computed USCSC"
#ifdef TIMING
c print *,"Processor",myrank," computed USCSC"
#ifdef TIMING
@@
-331,6
+331,7
@@
C
energia(23)=evdw_m
c print *," Processor",myrank," calls SUM_ENERGY"
call sum_energy(energia,.true.)
energia(23)=evdw_m
c print *," Processor",myrank," calls SUM_ENERGY"
call sum_energy(energia,.true.)
+ if (dyn_ss) call dyn_set_nss
c print *," Processor",myrank," left SUM_ENERGY"
#ifdef TIMING
#ifdef MPI
c print *," Processor",myrank," left SUM_ENERGY"
#ifdef TIMING
#ifdef MPI