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changes in wham and unres
[unres4.git]
/
source
/
unres
/
unres.f90
diff --git
a/source/unres/unres.f90
b/source/unres/unres.f90
index
deb5713
..
3fad3c4
100644
(file)
--- a/
source/unres/unres.f90
+++ b/
source/unres/unres.f90
@@
-162,10
+162,12
@@
#ifdef MPI
include "mpif.h"
#endif
#ifdef MPI
include "mpif.h"
#endif
+ print *,'Start MD'
call alloc_MD_arrays
call alloc_MD_arrays
- if (me.eq.king .or. .not. out1file) &
- write (iout,*) "Calling chainbuild"
- call chainbuild
+ print *,'After MD alloc'
+! if (me.eq.king .or. .not. out1file) &
+! write (iout,*) "Calling chainbuild"
+! call chainbuild
call MD
return
end subroutine exec_MD
call MD
return
end subroutine exec_MD
@@
-189,9
+191,9
@@
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) &
+! write (iout,*) "Calling chainbuild"
+! call chainbuild
if (me.eq.king .or. .not. out1file) &
write (iout,*) "Calling REMD"
if (remd_mlist) then
if (me.eq.king .or. .not. out1file) &
write (iout,*) "Calling REMD"
if (remd_mlist) then
@@
-243,7
+245,7
@@
integer :: j,k
call alloc_compare_arrays
integer :: j,k
call alloc_compare_arrays
- if (indpdb.eq.0) then
+ if ((indpdb.eq.0).and.(.not.read_cart)) then
call chainbuild
write(iout,*) 'Warning: Calling chainbuild'
endif
call chainbuild
write(iout,*) 'Warning: Calling chainbuild'
endif
@@
-345,13
+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
!-----------------------------------------------------------------------------
@@
-515,7
+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 chainbuild'
+ write(iout,*) 'Warning: Calling chainbuild1'
call chainbuild
endif
write (iout,'(a,i7)') 'Conformation #',iconf
call chainbuild
endif
write (iout,'(a,i7)') 'Conformation #',iconf
@@
-561,7
+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 chainbuild'
+ write(iout,*) 'Warning: Calling chainbuild2'
call chainbuild
endif
write (iout,'(a,i7)') 'Conformation #',iconf
call chainbuild
endif
write (iout,'(a,i7)') 'Conformation #',iconf
@@
-597,7
+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 chainbuild'
+ write(iout,*) 'Warning: Calling chainbuild3'
call chainbuild
call etotal(energy_)
iconf=ind(2)
call chainbuild
call etotal(energy_)
iconf=ind(2)
@@
-633,7
+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 chainbuild'
+ write(iout,*) 'Warning: Calling chainbuild4'
call chainbuild
endif
n=n+1
call chainbuild
endif
n=n+1
@@
-669,7
+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 chainbuild'
+ write(iout,*) 'Warning: Calling chainbuild5'
call chainbuild
call etotal(energy_)
iconf=ind(2)
call chainbuild
call etotal(energy_)
iconf=ind(2)
@@
-731,7
+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 chainbuild'
+ write(iout,*) 'Warning: Calling chainbuild5'
call chainbuild
endif
write (iout,'(a,i7)') 'Conformation #',iconf
call chainbuild
endif
write (iout,'(a,i7)') 'Conformation #',iconf