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debugging 5Dia
[unres4.git]
/
source
/
unres
/
unres.f90
diff --git
a/source/unres/unres.f90
b/source/unres/unres.f90
index
4216238
..
12368af
100644
(file)
--- a/
source/unres/unres.f90
+++ b/
source/unres/unres.f90
@@
-162,7
+162,9
@@
#ifdef MPI
include "mpif.h"
#endif
#ifdef MPI
include "mpif.h"
#endif
+ print *,'Start MD'
call alloc_MD_arrays
call alloc_MD_arrays
+ print *,'After MD alloc'
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
@@
-189,11
+191,11
@@
call alloc_MD_arrays
call alloc_MREMD_arrays
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) &
if (me.eq.king .or. .not. out1file) &
- write (iout,*) "Calling chainbuild"
- call chainbuild
- if (me.eq.king .or. .not. out1file) &
- write (iout,*) "Calling REMD"
+ write (iout,*) "Calling REMD",remd_mlist,nrep
if (remd_mlist) then
call MREMD
else
if (remd_mlist) then
call MREMD
else
@@
-243,7
+245,10
@@
integer :: j,k
call alloc_compare_arrays
integer :: j,k
call alloc_compare_arrays
- if (indpdb.eq.0) call chainbuild
+ if ((indpdb.eq.0).and.(.not.read_cart)) then
+ call chainbuild
+ write(iout,*) 'Warning: Calling chainbuild'
+ endif
#ifdef MPI
time00=MPI_Wtime()
#endif
#ifdef MPI
time00=MPI_Wtime()
#endif
@@
-309,6
+314,7
@@
else
if (indpdb.ne.0) then
call bond_regular
else
if (indpdb.ne.0) then
call bond_regular
+ write(iout,*) 'Warning: Calling chainbuild'
call chainbuild
endif
call geom_to_var(nvar,varia)
call chainbuild
endif
call geom_to_var(nvar,varia)
@@
-341,13
+347,14
@@
write (iout,'(a,i20)') '# of energy evaluations:',nfun+1
write (iout,'(a,f16.3)')'# of energy evaluations/sec:',evals
else
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.)
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))
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
!-----------------------------------------------------------------------------
return
end subroutine exec_eeval_or_minim
!-----------------------------------------------------------------------------
@@
-511,6
+518,7
@@
read (intin,'(i5)',end=1100,err=1100) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
read (intin,'(i5)',end=1100,err=1100) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
+ write(iout,*) 'Warning: Calling chainbuild1'
call chainbuild
endif
write (iout,'(a,i7)') 'Conformation #',iconf
call chainbuild
endif
write (iout,'(a,i7)') 'Conformation #',iconf
@@
-556,6
+564,7
@@
read (intin,'(i5)',end=11,err=11) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
read (intin,'(i5)',end=11,err=11) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
+ write(iout,*) 'Warning: Calling chainbuild2'
call chainbuild
endif
write (iout,'(a,i7)') 'Conformation #',iconf
call chainbuild
endif
write (iout,'(a,i7)') 'Conformation #',iconf
@@
-591,6
+600,7
@@
! print *,'result received from worker ',man,' sending now'
call var_to_geom(nvar,varia)
! print *,'result received from worker ',man,' sending now'
call var_to_geom(nvar,varia)
+ write(iout,*) 'Warning: Calling chainbuild3'
call chainbuild
call etotal(energy_)
iconf=ind(2)
call chainbuild
call etotal(energy_)
iconf=ind(2)
@@
-626,6
+636,7
@@
read (intin,'(i5)',end=1101,err=1101) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
read (intin,'(i5)',end=1101,err=1101) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
+ write(iout,*) 'Warning: Calling chainbuild4'
call chainbuild
endif
n=n+1
call chainbuild
endif
n=n+1
@@
-661,6
+672,7
@@
CG_COMM,muster,ierr)
call var_to_geom(nvar,varia)
CG_COMM,muster,ierr)
call var_to_geom(nvar,varia)
+ write(iout,*) 'Warning: Calling chainbuild5'
call chainbuild
call etotal(energy_)
iconf=ind(2)
call chainbuild
call etotal(energy_)
iconf=ind(2)
@@
-722,6
+734,7
@@
read (intin,'(i5)',end=11,err=11) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
read (intin,'(i5)',end=11,err=11) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
+ write(iout,*) 'Warning: Calling chainbuild5'
call chainbuild
endif
write (iout,'(a,i7)') 'Conformation #',iconf
call chainbuild
endif
write (iout,'(a,i7)') 'Conformation #',iconf
@@
-776,7
+789,10
@@
! if (itype(i).ne.10)
! & vbld(i+nres)=vbld(i+nres)+ran_number(-0.001d0,0.001d0)
! enddo
! 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)
! do i=0,nres
! do j=1,3
! dc(j,i)=dc(j,i)+ran_number(-0.2d0,0.2d0)
@@
-862,6
+878,7
@@
logical :: debug
call alloc_compare_arrays
logical :: debug
call alloc_compare_arrays
+ write(iout,*) 'Warning: Calling chainbuild'
call chainbuild
call etotal(energy_)
call enerprint(energy_)
call chainbuild
call etotal(energy_)
call enerprint(energy_)