#endif
print *,'Start MD'
call alloc_MD_arrays
+ print *,'After MD alloc'
! if (me.eq.king .or. .not. out1file) &
! write (iout,*) "Calling chainbuild"
! call chainbuild
write (iout,'(a,i20)') '# of energy evaluations:',nfun+1
write (iout,'(a,f16.3)')'# of energy evaluations/sec:',evals
else
- print *,'refstr=',refstr
+ print *,'refstr=',refstr,frac,frac_nn,co
if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
+ print *,"after rms_nac_ncc"
call briefout(0,etot)
endif
if (outpdb) call pdbout(etot,titel(:32),ipdb)
if (outmol2) call mol2out(etot,titel(:32))
-!elwrite(iout,*) "after exec_eeval_or_minim"
+ write(iout,*) "after exec_eeval_or_minim"
return
end subroutine exec_eeval_or_minim
!-----------------------------------------------------------------------------