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Fixed eello5, eello6, eturn6, and shortrange RESPA
[unres.git]
/
source
/
unres
/
src_MD-M
/
energy_split-sep.F
diff --git
a/source/unres/src_MD-M/energy_split-sep.F
b/source/unres/src_MD-M/energy_split-sep.F
index
24ab8dd
..
b9fc9e0
100644
(file)
--- a/
source/unres/src_MD-M/energy_split-sep.F
+++ b/
source/unres/src_MD-M/energy_split-sep.F
@@
-36,7
+36,7
@@
c if (fg_rank.eq.0) call int_from_cart1(.false.)
#ifdef MPI
c write(iout,*) "ETOTAL_LONG Processor",fg_rank,
c & " absolute rank",myrank," nfgtasks",nfgtasks
#ifdef MPI
c write(iout,*) "ETOTAL_LONG Processor",fg_rank,
c & " absolute rank",myrank," nfgtasks",nfgtasks
- call flush(iout)
+c call flush(iout)
if (nfgtasks.gt.1) then
time00=MPI_Wtime()
C FG slaves call the following matching MPI_Bcast in ERGASTULUM
if (nfgtasks.gt.1) then
time00=MPI_Wtime()
C FG slaves call the following matching MPI_Bcast in ERGASTULUM
@@
-369,6
+369,8
@@
c call int_from_cart1(.false.)
C
C Compute the side-chain and electrostatic interaction energy
C
C
C Compute the side-chain and electrostatic interaction energy
C
+c write (iout,*) "Computing SC"
+c call flush(iout)
goto (101,102,103,104,105,106) ipot
C Lennard-Jones potential.
101 call elj_short(evdw)
goto (101,102,103,104,105,106) ipot
C Lennard-Jones potential.
101 call elj_short(evdw)
@@
-396,43
+398,66
@@
C
c
c Calculate the short-range part of Evdwpp
c
c
c Calculate the short-range part of Evdwpp
c
+c write (iout,*) "SC_short computed OK"
+c call flush(iout)
call evdwpp_short(evdw1)
call evdwpp_short(evdw1)
+c write (iout,*) "VDWPP_short computed OK"
+c call flush(iout)
c
c Calculate the short-range part of ESCp
c
if (ipot.lt.6) then
call escp_short(evdw2,evdw2_14)
c
c Calculate the short-range part of ESCp
c
if (ipot.lt.6) then
call escp_short(evdw2,evdw2_14)
+c write (iout,*) "SCP_short computed OK"
+c call flush(iout)
endif
c
c Calculate the bond-stretching energy
c
call ebond(estr)
endif
c
c Calculate the bond-stretching energy
c
call ebond(estr)
+c write (iout,*) "ebond_short computed OK"
+c call flush(iout)
C
C Calculate the disulfide-bridge and other energy and the contributions
C from other distance constraints.
call edis(ehpb)
C
C Calculate the disulfide-bridge and other energy and the contributions
C from other distance constraints.
call edis(ehpb)
+c write (iout,*) "ehpb_short computed OK"
+c call flush(iout)
C
C Calculate the virtual-bond-angle energy.
C
C
C Calculate the virtual-bond-angle energy.
C
- call ebend(ebe)
+ ethetacnstr=0.0d0
+ call ebend(ebe,ethetacnstr)
+c write (iout,*) "ebe_short computed OK"
+c call flush(iout)
C
C Calculate the SC local energy.
C
call vec_and_deriv
C
C Calculate the SC local energy.
C
call vec_and_deriv
+c write (iout,*) "vec_and_dervi_short computed OK"
+c call flush(iout)
call esc(escloc)
call esc(escloc)
+c write (iout,*) "SCLOCAL_short computed OK"
+c call flush(iout)
C
C Calculate the virtual-bond torsional energy.
C
call etor(etors,edihcnstr)
C
C Calculate the virtual-bond torsional energy.
C
call etor(etors,edihcnstr)
+c write (iout,*) "TOR_short computed OK"
+c call flush(iout)
C
C 6/23/01 Calculate double-torsional energy
C
call etor_d(etors_d)
C
C 6/23/01 Calculate double-torsional energy
C
call etor_d(etors_d)
+c write (iout,*) "DTOR_short computed OK"
+c call flush(iout)
C
C 21/5/07 Calculate local sicdechain correlation energy
C
if (wsccor.gt.0.0d0) then
call eback_sc_corr(esccor)
C
C 21/5/07 Calculate local sicdechain correlation energy
C
if (wsccor.gt.0.0d0) then
call eback_sc_corr(esccor)
+c write (iout,*) "SCCORR_short computed OK"
+c call flush(iout)
else
esccor=0.0d0
endif
else
esccor=0.0d0
endif
@@
-464,9
+489,9
@@
C
energia(19)=edihcnstr
energia(21)=esccor
c write (iout,*) "ETOTAL_SHORT before SUM_ENERGY"
energia(19)=edihcnstr
energia(21)=esccor
c write (iout,*) "ETOTAL_SHORT before SUM_ENERGY"
- call flush(iout)
+c call flush(iout)
call sum_energy(energia,.true.)
c write (iout,*) "Exit ETOTAL_SHORT"
call sum_energy(energia,.true.)
c write (iout,*) "Exit ETOTAL_SHORT"
- call flush(iout)
+c call flush(iout)
return
end
return
end