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corrections
[unres.git]
/
source
/
unres
/
src-HCD-5D
/
energy_split-sep.F
diff --git
a/source/unres/src-HCD-5D/energy_split-sep.F
b/source/unres/src-HCD-5D/energy_split-sep.F
index
f16bc1b
..
11ea406
100644
(file)
--- a/
source/unres/src-HCD-5D/energy_split-sep.F
+++ b/
source/unres/src-HCD-5D/energy_split-sep.F
@@
-44,6
+44,13
@@
c if (fg_rank.eq.0) call int_from_cart1(.false.)
#endif
endif
#ifdef MPI
#endif
endif
#ifdef MPI
+ edfadis=0.0d0
+ edfator=0.0d0
+ edfanei=0.0d0
+ edfabet=0.0d0
+ ehomology_constr=0.0d0
+ Uconst=0.0d0
+ Uconst_back=0.0d0
c write(iout,*) "ETOTAL_LONG Processor",fg_rank,
c & " absolute rank",myrank," nfgtasks",nfgtasks
c call flush(iout)
c write(iout,*) "ETOTAL_LONG Processor",fg_rank,
c & " absolute rank",myrank," nfgtasks",nfgtasks
c call flush(iout)
@@
-137,7
+144,6
@@
c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
call make_pp_vdw_inter_list
endif
#endif
call make_pp_vdw_inter_list
endif
#endif
-
cd print *,'nnt=',nnt,' nct=',nct
C
C Compute the side-chain and electrostatic interaction energy
cd print *,'nnt=',nnt,' nct=',nct
C
C Compute the side-chain and electrostatic interaction energy
@@
-231,7
+237,17
@@
c &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
endif
if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
endif
if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
+ else
+ ecorr=0.0d0
+ ecorr5=0.0d0
+ ecorr6=0.0d0
+ eturn6=0.0d0
endif
endif
+#else
+ ecorr=0.0d0
+ ecorr5=0.0d0
+ ecorr6=0.0d0
+ eturn6=0.0d0
#endif
C
C If performing constraint dynamics, call the constraint energy
#endif
C
C If performing constraint dynamics, call the constraint energy
@@
-340,6
+356,18
@@
c call flush(iout)
edfanei=0.0d0
edfabet=0.0d0
#endif
edfanei=0.0d0
edfabet=0.0d0
#endif
+ evdw=0.0d0
+ ees=0.0d0
+ evdw1=0.0d0
+ eel_loc=0.0d0
+ eello_turn3=0.0d0
+ eello_turn4=0.0d0
+ evdw2=0
+ evdw2_14=0
+ ecorr=0.0d0
+ ecorr5=0.0d0
+ ecorr6=0.0d0
+ eturn6=0.0d0
c write(iout,*) "ETOTAL_SHORT Processor",fg_rank,
c & " absolute rank",myrank," nfgtasks",nfgtasks
c call flush(iout)
c write(iout,*) "ETOTAL_SHORT Processor",fg_rank,
c & " absolute rank",myrank," nfgtasks",nfgtasks
c call flush(iout)
@@
-526,6
+554,21
@@
c Lipid transfer
else
eliptran=0.0d0
endif
else
eliptran=0.0d0
endif
+ if (AFMlog.gt.0) then
+ call AFMforce(Eafmforce)
+ else if (selfguide.gt.0) then
+ call AFMvel(Eafmforce)
+ else
+ Eafmforce=0.0d0
+ endif
+ if (TUBElog.eq.1) then
+C print *,"just before call"
+ call calctube(Etube)
+ elseif (TUBElog.eq.2) then
+ call calctube2(Etube)
+ else
+ Etube=0.0d0
+ endif
if (ndih_constr.gt.0) call etor_constr(edihcnstr)
c print *,"Processor",myrank," computed Utor"
if (ndih_constr.gt.0) call etor_constr(edihcnstr)
c print *,"Processor",myrank," computed Utor"