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Adam's 5D respa
[unres.git]
/
source
/
unres
/
src-HCD-5D
/
energy_p_new_barrier.F
diff --git
a/source/unres/src-HCD-5D/energy_p_new_barrier.F
b/source/unres/src-HCD-5D/energy_p_new_barrier.F
index
ef19809
..
44023d0
100644
(file)
--- a/
source/unres/src-HCD-5D/energy_p_new_barrier.F
+++ b/
source/unres/src-HCD-5D/energy_p_new_barrier.F
@@
-112,18
+112,15
@@
C FG slaves receive the WEIGHTS array
time_Bcastw=time_Bcastw+MPI_Wtime()-time00
c call chainbuild_cart
endif
time_Bcastw=time_Bcastw+MPI_Wtime()-time00
c call chainbuild_cart
endif
-#ifndef DFA
- edfadis=0.0d0
- edfator=0.0d0
- edfanei=0.0d0
- edfabet=0.0d0
-#endif
if (nfgtasks.gt.1) then
call MPI_Bcast(itime_mat,1,MPI_INT,king,FG_COMM,IERROR)
endif
if (nfgtasks.gt.1) then
call MPI_Bcast(itime_mat,1,MPI_INT,king,FG_COMM,IERROR)
endif
- if (mod(itime_mat,imatupdate).eq.0) call make_SCp_inter_list
- if (mod(itime_mat,imatupdate).eq.0) call make_SCSC_inter_list
- if (mod(itime_mat,imatupdate).eq.0) call make_pp_inter_list
+ if (mod(itime_mat,imatupdate).eq.0) then
+ call make_SCp_inter_list
+ call make_SCSC_inter_list
+ call make_pp_inter_list
+ call make_pp_vdw_inter_list
+ endif
c print *,'Processor',myrank,' calling etotal ipot=',ipot
c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
#else
c print *,'Processor',myrank,' calling etotal ipot=',ipot
c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
#else
@@
-134,6
+131,13
@@
c endif
#ifdef TIMING
time00=MPI_Wtime()
#endif
#ifdef TIMING
time00=MPI_Wtime()
#endif
+
+#ifndef DFA
+ edfadis=0.0d0
+ edfator=0.0d0
+ edfanei=0.0d0
+ edfabet=0.0d0
+#endif
C
C Compute the side-chain and electrostatic interaction energy
C
C
C Compute the side-chain and electrostatic interaction energy
C
@@
-3869,7
+3873,7
@@
c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
c
CTU KURWA
c do i=iatel_s,iatel_e
c
CTU KURWA
c do i=iatel_s,iatel_e
- do icont=g_listpp_start,g_listpp_end
+ do icont=g_listpp_start,g_listpp_end
i=newcontlistppi(icont)
j=newcontlistppj(icont)
C do i=75,75
i=newcontlistppi(icont)
j=newcontlistppj(icont)
C do i=75,75