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
-      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
@@ -369,6 +369,8 @@ c      call int_from_cart1(.false.)
 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)
@@ -396,43 +398,66 @@ 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)
+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      write (iout,*) "SCP_short computed OK"
+c      call flush(iout)
       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      write (iout,*) "ehpb_short computed OK"
+c      call flush(iout)
 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      write (iout,*) "vec_and_dervi_short computed OK"
+c      call flush(iout)
       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      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      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      write (iout,*) "SCCORR_short computed OK"
+c      call flush(iout)
       else
         esccor=0.0d0
       endif
@@ -464,9 +489,9 @@ C
       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 flush(iout)
+c      call flush(iout)
       return
       end