else
#endif
if (modecalc.eq.0) then
-!write(iout,*)"!!!!!!!!!!!!!!!!! in unres"
-
call exec_eeval_or_minim
-!write(iout,*)"!!!!!!!!!!!!!!!!! in unres"
-
else if (modecalc.eq.1) then
call exec_regularize
else if (modecalc.eq.2) then
call exec_mult_eeval_or_minim
else if (modecalc.eq.5) then
call exec_checkgrad
-!write(iout,*) "check grad dwa razy"
-!el call exec_checkgrad
else if (ModeCalc.eq.7) then
call exec_map
else if (ModeCalc.eq.8) then
write (iout,'(a)') 'This calculation type is not supported',&
ModeCalc
endif
-!elwrite(iout,*)"!!!!!!!!!!!!!!!!!"
#ifdef MPI
endif
#ifdef MPI
include "mpif.h"
#endif
+ print *,'Start MD'
call alloc_MD_arrays
- if (me.eq.king .or. .not. out1file) &
- write (iout,*) "Calling chainbuild"
- call chainbuild
+! if (me.eq.king .or. .not. out1file) &
+! write (iout,*) "Calling chainbuild"
+! call chainbuild
call MD
return
end subroutine exec_MD
call alloc_MD_arrays
call alloc_MREMD_arrays
- if (me.eq.king .or. .not. out1file) &
- write (iout,*) "Calling chainbuild"
- call chainbuild
+! if (me.eq.king .or. .not. out1file) &
+! write (iout,*) "Calling chainbuild"
+! call chainbuild
if (me.eq.king .or. .not. out1file) &
write (iout,*) "Calling REMD"
if (remd_mlist) then
integer :: j,k
call alloc_compare_arrays
- if (indpdb.eq.0) call chainbuild
+ if (indpdb.eq.0) then
+ call chainbuild
+ write(iout,*) 'Warning: Calling chainbuild'
+ endif
#ifdef MPI
time00=MPI_Wtime()
#endif
print *,"Processor",myrank," after chainbuild"
icall=1
-!elwrite(iout,*)"in exec_eeval or minimim"
call etotal_long(energy_long)
write (iout,*) "Printing long range energy"
call enerprint(energy_long)
-!elwrite(iout,*)"in exec_eeval or minimim"
call etotal_short(energy_short)
write (iout,*) "Printing short range energy"
endif
call etotal(energy_)
-!elwrite(iout,*)"after etotal in exec_eev"
#ifdef MPI
time_ene=MPI_Wtime()-time00
#endif
etota = energy_(0)
etot = etota
call enerprint(energy_)
-!write(iout,*)"after enerprint"
call hairpin(.true.,nharp,iharp)
-!write(iout,*) "after hairpin"!,hfrag(1,1)
call secondary2(.true.)
-!write(iout,*) "after secondary2"
if (minim) then
!rc overlap test
-!elwrite(iout,*) "after secondary2 minim",minim
if (overlapsc) then
print *, 'Calling OVERLAP_SC'
-!write(iout,*) 'Calling OVERLAP_SC'
call overlap_sc(fail)
-!write(iout,*) 'after Calling OVERLAP_SC'
endif
if (searchsc) then
endif
if (dccart) then
-!write(iout,*) 'CART calling minim_dc', nvar
print *, 'Calling MINIM_DC'
#ifdef MPI
time1=MPI_WTIME()
call minim_dc(etot,iretcode,nfun)
! call check_ecartint !el
else
-!write(iout,*) "indpdb",indpdb
if (indpdb.ne.0) then
-!write(iout,*) 'if indpdb', indpdb
call bond_regular
+ write(iout,*) 'Warning: Calling chainbuild'
call chainbuild
endif
call geom_to_var(nvar,varia)
-!write(iout,*) 'po geom to var; calling minimize', nvar
print *,'Calling MINIMIZE.'
#ifdef MPI
time1=MPI_WTIME()
write (iout,'(a,i20)') '# of energy evaluations:',nfun+1
write (iout,'(a,f16.3)')'# of energy evaluations/sec:',evals
else
-!elwrite(iout,*) "after secondary2 minim",minim
- print *,'refstr=',refstr
+ print *,'refstr=',refstr,frac,frac_nn,co
if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
-!elwrite(iout,*) "rms_nac"
-!elwrite(iout,*) "before briefout"
+ print *,"after rms_nac_ncc"
call briefout(0,etot)
-!elwrite(iout,*) "after briefout"
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
!-----------------------------------------------------------------------------
read (intin,'(i5)',end=1100,err=1100) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
+ write(iout,*) 'Warning: Calling chainbuild'
call chainbuild
endif
write (iout,'(a,i7)') 'Conformation #',iconf
read (intin,'(i5)',end=11,err=11) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
+ write(iout,*) 'Warning: Calling chainbuild'
call chainbuild
endif
write (iout,'(a,i7)') 'Conformation #',iconf
! print *,'result received from worker ',man,' sending now'
call var_to_geom(nvar,varia)
+ write(iout,*) 'Warning: Calling chainbuild'
call chainbuild
call etotal(energy_)
iconf=ind(2)
read (intin,'(i5)',end=1101,err=1101) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
+ write(iout,*) 'Warning: Calling chainbuild'
call chainbuild
endif
n=n+1
CG_COMM,muster,ierr)
call var_to_geom(nvar,varia)
+ write(iout,*) 'Warning: Calling chainbuild'
call chainbuild
call etotal(energy_)
iconf=ind(2)
read (intin,'(i5)',end=11,err=11) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
+ write(iout,*) 'Warning: Calling chainbuild'
call chainbuild
endif
write (iout,'(a,i7)') 'Conformation #',iconf
! if (itype(i).ne.10)
! & vbld(i+nres)=vbld(i+nres)+ran_number(-0.001d0,0.001d0)
! enddo
- if (indpdb.eq.0) call chainbuild
+ if (indpdb.eq.0) then
+ write(iout,*) 'Warning: Calling chainbuild'
+ call chainbuild
+ endif
! do i=0,nres
! do j=1,3
! dc(j,i)=dc(j,i)+ran_number(-0.2d0,0.2d0)
logical :: debug
call alloc_compare_arrays
+ write(iout,*) 'Warning: Calling chainbuild'
call chainbuild
call etotal(energy_)
call enerprint(energy_)