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corrections
[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
190574e
..
3f5429d
100644
(file)
--- a/
source/unres/src-HCD-5D/energy_p_new_barrier.F
+++ b/
source/unres/src-HCD-5D/energy_p_new_barrier.F
@@
-118,9
+118,17
@@
c call chainbuild_cart
c write (iout,*) "itime_mat",itime_mat," imatupdate",imatupdate
if (mod(itime_mat,imatupdate).eq.0) then
call make_SCp_inter_list
c write (iout,*) "itime_mat",itime_mat," imatupdate",imatupdate
if (mod(itime_mat,imatupdate).eq.0) then
call make_SCp_inter_list
+c write (iout,*) "Finished make_SCp_inter_list"
+c call flush(iout)
call make_SCSC_inter_list
call make_SCSC_inter_list
+c write (iout,*) "Finished make_SCSC_inter_list"
+c call flush(iout)
call make_pp_inter_list
call make_pp_inter_list
+c write (iout,*) "Finished make_pp_inter_list"
+c call flush(iout)
call make_pp_vdw_inter_list
call make_pp_vdw_inter_list
+c write (iout,*) "Finished make_pp_vdw_inter_list"
+c call flush(iout)
endif
c print *,'Processor',myrank,' calling etotal ipot=',ipot
c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
endif
c print *,'Processor',myrank,' calling etotal ipot=',ipot
c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
@@
-366,7
+374,17
@@
c call flush(iout)
c write (iout,*) "MULTIBODY_HB ecorr",ecorr,ecorr5,ecorr6,n_corr,
c & n_corr1
c call flush(iout)
c write (iout,*) "MULTIBODY_HB ecorr",ecorr,ecorr5,ecorr6,n_corr,
c & n_corr1
c call flush(iout)
+ 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 print *,"Processor",myrank," computed Ucorr"
c write (iout,*) "nsaxs",nsaxs," saxs_mode",saxs_mode
#endif
c print *,"Processor",myrank," computed Ucorr"
c write (iout,*) "nsaxs",nsaxs," saxs_mode",saxs_mode
@@
-409,15
+427,17
@@
C print *,"za lipidami"
call AFMforce(Eafmforce)
else if (selfguide.gt.0) then
call AFMvel(Eafmforce)
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)
endif
if (TUBElog.eq.1) then
C print *,"just before call"
call calctube(Etube)
- elseif (TUBElog.eq.2) then
+ elseif (TUBElog.eq.2) then
call calctube2(Etube)
call calctube2(Etube)
- else
- Etube=0.0d0
- endif
+ else
+ Etube=0.0d0
+ endif
#ifdef TIMING
time_enecalc=time_enecalc+MPI_Wtime()-time00
#ifdef TIMING
time_enecalc=time_enecalc+MPI_Wtime()-time00