#endif
print *,'Start MD'
call alloc_MD_arrays
- call alloc_compare_arrays
print *,'After MD alloc'
+ call alloc_compare_arrays
+ print *,'After compare alloc'
if (me.eq.king .or. .not. out1file) &
write (iout,*) "Calling chainbuild"
if (extconf) then
! use MD !include 'COMMON.MD'
use energy_data
-
+ use MD_data, only: iset
use io_base
use geometry, only:chainbuild
use energy
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
etota = energy_(0)
etot = etota
call enerprint(energy_)
+ if (.false.) then
call hairpin(.true.,nharp,iharp)
call secondary2(.true.)
+ endif
if (minim) then
!rc overlap test
+ print *,"overlap",searchsc,overlapsc
if (overlapsc) then
print *, 'Calling OVERLAP_SC'
call overlap_sc(fail)
! 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
use MD_data
use energy
use MDyn, only:setup_fricmat
+#ifndef FIVEDIAG
use REMD, only:fricmat_mult,ginv_mult
+#endif
#ifdef MPI
include "mpif.h"
#endif
! write (2,*) "After sum_gradient"
! write (2,*) "dimen",dimen," dimen3",dimen3
! call flush(2)
+#ifndef FIVEDIAG
else if (iorder.eq.4) then
call ginv_mult(z,d_a_tmp)
else if (iorder.eq.5) then
! call flush(2)
! write (iout,*) "My chunk of ginv_block"
! call MATOUT2(my_ng_count,dimen3,maxres2,maxers2,ginv_block)
+#endif
else if (iorder.eq.6) then
call int_from_cart1(.false.)
else if (iorder.eq.7) then
call chainbuild_cart
else if (iorder.eq.8) then
call intcartderiv
+#ifndef FIVEDIAG
else if (iorder.eq.9) then
call fricmat_mult(z,d_a_tmp)
+#endif
else if (iorder.eq.10) then
call setup_fricmat
endif