X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Funres.F90;h=51ffe34cee4228c3ea74e7bbb8d054f5426335db;hb=bc23440fbe68672d430f71f22f46b11265f003db;hp=3713a370b9663a6ec454161703a79fef492e80f6;hpb=df2469d9ac903d93889867f4e50e9bf6c428c1c6;p=unres4.git

diff --git a/source/unres/unres.F90 b/source/unres/unres.F90
index 3713a37..51ffe34 100644
--- a/source/unres/unres.F90
+++ b/source/unres/unres.F90
@@ -77,6 +77,8 @@
 ! Read force field parameters and job setup data
       call readrtns
       call flush(iout)
+      write (iout,*) "After readrtns"
+      call cartprint
 !
       if (me.eq.king .or. .not. out1file) then
        write (iout,'(2a/)') &
@@ -218,7 +220,7 @@
 !      use MD		!include 'COMMON.MD'
 
       use energy_data
-
+      use MD_data, only: iset
       use io_base
       use geometry, only:chainbuild
       use energy
@@ -239,11 +241,12 @@
       real(kind=8) :: varia(6*nres) 	!(maxvar) (maxvar=6*maxres)
       real(kind=8) :: time00, evals, etota, etot, time_ene, time1
       integer :: nharp,nft_sc,iretcode,nfun
-      integer,dimension(4,nres/3) :: iharp	!(4,nres/3)(4,maxres/3)
+      integer,dimension(4,nres) :: iharp	!(4,nres/3)(4,maxres/3)
       logical :: fail
       real(kind=8) :: rms,frac,frac_nn,co
 
       integer :: j,k
+       if (iset.eq.0) iset=1
       call alloc_compare_arrays
       if ((indpdb.eq.0).and.(.not.read_cart)) then 
       call chainbuild
@@ -808,7 +811,9 @@
 !      do j=1,3
 !        dc(j,0)=ran_number(-0.2d0,0.2d0)
 !      enddo
+#ifdef UMB
       usampl=.true.
+#endif
       totT=1.d0
       eq_time=0.0d0
       call read_fragments
@@ -816,6 +821,7 @@
       call cartprint
       call intout
       icall=1
+      write (iout,*) "before etotal"
       call etotal(energy_(0))
       etot = energy_(0)
       call enerprint(energy_(0))