Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM

[unres4.git] / source / unres / unres.F90

diff --git a/source/unres/unres.F90 b/source/unres/unres.F90
index bc9da96..51ffe34 100644 (file)
--- a/source/unres/unres.F90
+++ b/source/unres/unres.F90
@@ -220,7 +220,7 @@
 !      use MD          !include 'COMMON.MD'
 
       use energy_data
-
+      use MD_data, only: iset
       use io_base
       use geometry, only:chainbuild
       use energy
@@ -241,11 +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
@@ -810,7 +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
@@ -818,6 +821,7 @@
       call cartprint
       call intout
       icall=1
+      write (iout,*) "before etotal"
       call etotal(energy_(0))
       etot = energy_(0)
       call enerprint(energy_(0))