#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
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)
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