- write (istat,'(a5,20a12)')"# ",
+ write (istat,'(a5,30a12)')"# ",
- write (istat,'(a5,20a12)')"# ",
+ write (istat,'(a5,30a12)')"# ",
& (ename(print_order(i)),i=1,nprint_ene),
& (ename(print_order(i)),i=1,nprint_ene),
- & "ETOT total","RMSD","nat.contact","nnt.contact"
+ & "ETOT total","RMSD","nat.contact","nnt.contact","cont.order"
- write (istat,'(a5,20a12)')"# ",
+ write (istat,'(a5,30a12)')"# ",
& (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
endif
& (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
endif
etot=energy(0)
if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
etot=energy(0)
if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
- write (istat,'(i5,20(f12.3))') iconf,
+ write (istat,'(i5,30(f12.3))') iconf,
& (energy(print_order(i)),i=1,nprint_ene),etot,
& rms,frac,frac_nn,co
cjlee end
else
& (energy(print_order(i)),i=1,nprint_ene),etot,
& rms,frac,frac_nn,co
cjlee end
else
- write (istat,'(i5,16(f12.3))') iconf,
+ write (istat,'(i5,30(f12.3))') iconf,
& (energy(print_order(i)),i=1,nprint_ene),etot
endif
enddo
& (energy(print_order(i)),i=1,nprint_ene),etot
endif
enddo
- write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5)
+ write (iout,*) 'Conformation #',iconf," sumsl return code ",
+ & ind(5)
c if (minim) call briefout(it,etot)
if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
c if (minim) call briefout(it,etot)
if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
- write (istat,'(i5,19(f12.3))') iconf,
+ write (istat,'(i5,30(f12.3))') iconf,
& (energy(print_order(i)),i=1,nprint_ene),etot,
& rms,frac,frac_nn,co
else
& (energy(print_order(i)),i=1,nprint_ene),etot,
& rms,frac,frac_nn,co
else
- write (istat,'(i5,15(f12.3))') iconf,
+ write (istat,'(i5,30(f12.3))') iconf,
& (energy(print_order(i)),i=1,nprint_ene),etot
endif
imm=imm-1
if (read_cart) then
& (energy(print_order(i)),i=1,nprint_ene),etot
endif
imm=imm-1
if (read_cart) then
- read (intin,'(e15.10,e15.5)',end=1101,err=1101) time,ene
+ read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
- read (intin,'(i5)',end=1101,err=1101) iconf
+ read (intin,'(i5)',end=11,err=11) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
call chainbuild
endif
n=n+1
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
call chainbuild
endif
n=n+1
- write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5)
+ write (iout,*) 'Conformation #',iconf," sumsl return code ",
+ & ind(5)
etot=energy(0)
call enerprint(energy(0))
call briefout(it,etot)
if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
etot=energy(0)
call enerprint(energy(0))
call briefout(it,etot)
if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
- write (istat,'(i5,19(f12.3))') iconf,
+ write (istat,'(i5,30(f12.3))') iconf,
& (energy(print_order(i)),i=1,nprint_ene),etot,
& rms,frac,frac_nn,co
else
& (energy(print_order(i)),i=1,nprint_ene),etot,
& rms,frac,frac_nn,co
else
- write (istat,'(i5,15(f12.3))') iconf,
+ write (istat,'(i5,30(f12.3))') iconf,
& (energy(print_order(i)),i=1,nprint_ene),etot
endif
nmin=nmin+1
& (energy(print_order(i)),i=1,nprint_ene),etot
endif
nmin=nmin+1
print *,'icheckgrad=',icheckgrad
goto (10,20,30) icheckgrad
10 call check_ecartint
print *,'icheckgrad=',icheckgrad
goto (10,20,30) icheckgrad
10 call check_ecartint