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NEWCORR5D working with 15k, work and iwork in random_vel might need testing
[unres4.git]
/
source
/
unres
/
io.F90
diff --git
a/source/unres/io.F90
b/source/unres/io.F90
index
8ec3d19
..
4750e57
100644
(file)
--- a/
source/unres/io.F90
+++ b/
source/unres/io.F90
@@
-1015,7
+1015,7
@@
! print *,'Finished reading pdb data'
if(me.eq.king.or..not.out1file) &
! print *,'Finished reading pdb data'
if(me.eq.king.or..not.out1file) &
- write (iout,'(a,i3,a,i3)')'nsup=',nsup,&
+ write (iout,'(a,i7,a,i7)')'nsup=',nsup,&
' nstart_sup=',nstart_sup !,"ergwergewrgae"
!el if(.not.allocated(itype_pdb))
allocate(itype_pdb(nres))
' nstart_sup=',nstart_sup !,"ergwergewrgae"
!el if(.not.allocated(itype_pdb))
allocate(itype_pdb(nres))
@@
-1239,7
+1239,9
@@
! print *,"tu dochodze"
! znamy nres oraz nss można zaalokowac potrzebne tablice
call alloc_geo_arrays
! print *,"tu dochodze"
! znamy nres oraz nss można zaalokowac potrzebne tablice
call alloc_geo_arrays
+ print *,"after alloc_geo_arrays"
call alloc_ener_arrays
call alloc_ener_arrays
+ print *,"after alloc_ener_arrays"
!--------------------------------
! 8/13/98 Set limits to generating the dihedral angles
do i=1,nres
!--------------------------------
! 8/13/98 Set limits to generating the dihedral angles
do i=1,nres
@@
-1396,7
+1398,7
@@
if (itype(nres,molnum(nres)).eq.ntyp1_molec(molnum(nres))) nct=nct-1
if (pdbref) then
if(me.eq.king.or..not.out1file) &
if (itype(nres,molnum(nres)).eq.ntyp1_molec(molnum(nres))) nct=nct-1
if (pdbref) then
if(me.eq.king.or..not.out1file) &
- write (iout,'(a,i3)') 'nsup=',nsup
+ write (iout,'(a,i7)') 'nsup=',nsup
nstart_seq=nnt
if (nsup.le.(nct-nnt+1)) then
do i=0,nct-nnt+1-nsup
nstart_seq=nnt
if (nsup.le.(nct-nnt+1)) then
do i=0,nct-nnt+1-nsup