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[unres.git]
/
source
/
unres
/
src_MD-M-SAXS-homology
/
unres.F
diff --git
a/source/unres/src_MD-M-SAXS-homology/unres.F
b/source/unres/src_MD-M-SAXS-homology/unres.F
index
b1478d7
..
5da3f8e
100644
(file)
--- a/
source/unres/src_MD-M-SAXS-homology/unres.F
+++ b/
source/unres/src_MD-M-SAXS-homology/unres.F
@@
-57,10
+57,11
@@
c call memmon_print_usage()
C Read force field parameters and job setup data
call readrtns
C
C Read force field parameters and job setup data
call readrtns
C
- write (iout,*) "After readrtns"
+c write (iout,*) "After readrtns"
call cartprint
call cartprint
+ call intout
if (me.eq.king .or. .not. out1file) then
if (me.eq.king .or. .not. out1file) then
- write (iout,'(2a/)')
+ write (iout,'(/2a/)')
& text_mode_calc(modecalc)(:ilen(text_mode_calc(modecalc))),
& ' calculation.'
if (minim) write (iout,'(a)')
& text_mode_calc(modecalc)(:ilen(text_mode_calc(modecalc))),
& ' calculation.'
if (minim) write (iout,'(a)')
@@
-235,11
+236,11
@@
c write (iout,*) i,energy_long(i),energy_short(i),energy(i)
write (iout,*) "Printing long+short range energy"
call enerprint(energy(0))
endif
write (iout,*) "Printing long+short range energy"
call enerprint(energy(0))
endif
- write(iout,*)"before etotal"
- call flush(iout)
+c write(iout,*)"before etotal"
+c call flush(iout)
call etotal(energy(0))
call etotal(energy(0))
- write(iout,*)"after etotal"
- call flush(iout)
+c write(iout,*)"after etotal"
+c call flush(iout)
#ifdef MPI
time_ene=MPI_Wtime()-time00
#else
#ifdef MPI
time_ene=MPI_Wtime()-time00
#else
@@
-259,6
+260,7
@@
crc overlap test
if (overlapsc) then
print *, 'Calling OVERLAP_SC'
call overlap_sc(fail)
if (overlapsc) then
print *, 'Calling OVERLAP_SC'
call overlap_sc(fail)
+ print *,"After overlap_sc"
endif
if (searchsc) then
endif
if (searchsc) then
@@
-278,7
+280,7
@@
crc overlap test
else
if (indpdb.ne.0) then
call bond_regular
else
if (indpdb.ne.0) then
call bond_regular
- call chainbuild
+ call chainbuild_extconf
endif
call geom_to_var(nvar,varia)
print *,'Calling MINIMIZE.'
endif
call geom_to_var(nvar,varia)
print *,'Calling MINIMIZE.'