if (me.eq.king) call cinfo
C Read force field parameters and job setup data
call readrtns
- call flush(iout)
-C
if (me.eq.king .or. .not. out1file) then
write (iout,'(2a/)')
& text_mode_calc(modecalc)(:ilen(text_mode_calc(modecalc))),
common /srutu/ icall
double precision energy(0:n_ene)
double precision energy_long(0:n_ene),energy_short(0:n_ene)
+ double precision varia(maxvar)
if (indpdb.eq.0) call chainbuild
#ifdef MPI
time00=MPI_Wtime()
time_ene=tcpu()-time00
#endif
write (iout,*) "Time for energy evaluation",time_ene
- print *,"after etotal"
etota = energy(0)
etot =etota
call enerprint(energy(0))
if (minim) then
crc overlap test
if (overlapsc) then
- print *, 'Calling OVERLAP_SC'
call overlap_sc(fail)
endif
if (searchsc) then
call sc_move(2,nres-1,10,1d10,nft_sc,etot)
- print *,'SC_move',nft_sc,etot
- write(iout,*) 'SC_move',nft_sc,etot
endif
if (dccart) then
- print *, 'Calling MINIM_DC'
#ifdef MPI
time1=MPI_WTIME()
#else
call chainbuild
endif
call geom_to_var(nvar,varia)
- print *,'Calling MINIMIZE.'
#ifdef MPI
time1=MPI_WTIME()
#else
if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
call briefout(0,etot)
endif
+ potE=etot
+#ifdef NOXDR
+ if (outx) call cartout(0.0d0)
+#else
+ if (outx) call cartoutx(0.0d0)
+#endif
if (outpdb) call pdbout(etot,titel(:32),ipdb)
if (outmol2) call mol2out(etot,titel(:32))
return
call enerprint(energy(0))
call intout
call briefout(0,etot)
+ potE=etot
+#ifdef NOXDR
+ if (outx) call cartout(0.0d0)
+#else
+ if (outx) call cartoutx(0.0d0)
+#endif
if (outpdb) call pdbout(etot,titel(:32),ipdb)
if (outmol2) call mol2out(etot,titel(:32))
if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
include 'COMMON.SBRIDGE'
double precision varia(maxvar)
dimension ind(6)
- double precision energy(0:max_ene)
+ double precision energy(0:n_ene)
logical eof
eof=.false.
#ifdef MPI
close (intin)
open(intin,file=intinname,status='old')
- write (istat,'(a5,20a12)')"# ",
+ write (istat,'(a5,30a12)')"# ",
& (wname(print_order(i)),i=1,nprint_ene)
if (refstr) then
- write (istat,'(a5,20a12)')"# ",
+ write (istat,'(a5,30a12)')"# ",
& (ename(print_order(i)),i=1,nprint_ene),
- & "ETOT total","RMSD","nat.contact","nnt.contact"
+ & "ETOT total","RMSD","nat.contact","nnt.contact","cont.order"
else
- write (istat,'(a5,20a12)')"# ",
+ write (istat,'(a5,30a12)')"# ",
& (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.)
- 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
- 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
call geom_to_var(nvar,varia)
call chainbuild
endif
- write (iout,'(a,i7)') 'Conformation #',iconf
+
n=n+1
+ write (iout,*) 'Conformation #',iconf,' read'
imm=imm+1
ind(1)=1
ind(2)=n
iconf=ind(2)
write (iout,*)
write (iout,*)
- write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5)
+ write (iout,*) 'Conformation #',iconf," sumsl return code ",
+ & ind(5)
etot=energy(0)
call enerprint(energy(0))
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
- 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
- read (intin,'(e15.10,e15.5)',end=1101,err=1101) time,ene
+ read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
call read_x(intin,*11)
#ifdef MPI
c Broadcast the order to compute internal coordinates to the slaves.
#endif
call int_from_cart1(.false.)
else
- 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
+ write (iout,*) 'Conformation #',iconf,' read'
imm=imm+1
ind(1)=1
ind(2)=n
iconf=ind(2)
write (iout,*)
write (iout,*)
- 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.)
- 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
- 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