call init_task
if (me.eq.king)
- & write(iout,*)'### LAST MODIFIED 11/03/09 1:19PM by czarek'
+ & write(iout,*)'### LAST MODIFIED 03/28/12 23:29 by czarek'
if (me.eq.king) call cinfo
C Read force field parameters and job setup data
call readrtns
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()
if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
call briefout(0,etot)
endif
- if (outpdb) call pdbout(etot,titel(:32),ipdb)
- if (outmol2) call mol2out(etot,titel(:32))
+ if (outpdb) call pdbout(etot,titel(:50),ipdb)
+ if (outmol2) call mol2out(etot,titel(:50))
return
end
c---------------------------------------------------------------------------
call enerprint(energy(0))
call intout
call briefout(0,etot)
- if (outpdb) call pdbout(etot,titel(:32),ipdb)
- if (outmol2) call mol2out(etot,titel(:32))
+ if (outpdb) call pdbout(etot,titel(:50),ipdb)
+ if (outmol2) call mol2out(etot,titel(:50))
if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
write (iout,'(a,i3)') 'SUMSL return code:',iretcode
return
C Conformational Space Annealling programmed by Jooyoung Lee.
C This method works only with parallel machines!
#ifdef MPI
- call together
+csa call together
+ write (iout,*) "CSA is not supported in this version"
#else
- write (iout,*) "CSA works on parallel machines only"
+csa write (iout,*) "CSA works on parallel machines only"
+ write (iout,*) "CSA is not supported in this version"
#endif
return
end