call readi(controlcard,'MAXGEN',maxgen,10000)
call readi(controlcard,'MAXOVERLAP',maxoverlap,1000)
call readi(controlcard,"KDIAG",kdiag,0)
- call readi(controlcard,"RESCALE_MODE",rescale_mode,1)
+ call readi(controlcard,"RESCALE_MODE",rescale_mode,0)
if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0)
& write (iout,*) "RESCALE_MODE",rescale_mode
split_ene=index(controlcard,'SPLIT_ENE').gt.0
bad(i,1)=scalscp*bad(i,1)
bad(i,2)=scalscp*bad(i,2)
enddo
- call rescale_weights(t_bath)
+ c call rescale_weights(t_bath)
if(me.eq.king.or..not.out1file)
& write (iout,22) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,
& wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,
C READ fragment information!!
C both routines should be in dfa.F file!!
++<<<<<<< HEAD
+ if (.not. (wdfa_dist.eq.0.0 .and. wdfa_tor.eq.0.0 .and.
+ & wdfa_nei.eq.0.0 .and. wdfa_beta.eq.0.0)) then
++=======
+ if (.not. (wdfa_dist.eq.0.0 .and. wdfa_tor.eq.0.0
+ & .and. wdfa_nei.eq.0.0 .and. wdfa_beta.eq.0.0)) then
++>>>>>>> adam
call init_dfa_vars
print*, 'init_dfa_vars finished!'
call read_dfa_info
call readi(minimcard,'MINFUN',minfun,maxmin)
call reada(minimcard,'TOLF',tolf,1.0D-2)
call reada(minimcard,'RTOLF',rtolf,1.0D-4)
+ print_min_stat=min0(index(minimcard,'PRINT_MIN_STAT'),1)
+ print_min_res=min0(index(minimcard,'PRINT_MIN_RES'),1)
+ print_min_ini=min0(index(minimcard,'PRINT_MIN_INI'),1)
write (iout,'(/80(1h*)/20x,a/80(1h*))')
& 'Options in energy minimization:'
write (iout,'(4(a,i5),a,1pe14.5,a,1pe14.5)')
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
c time00=MPI_Wtime()
call chainbuild_cart
totT=1.d0
eq_time=0.0d0
c call read_fragments
- read(inp,*) t_bath
- call rescale_weights(t_bath)
+ c read(inp,*) t_bath
+ c call rescale_weights(t_bath)
call chainbuild_cart
call cartprint
call intout
return
end
c---------------------------------------------------------------------------
+ #ifdef MPI
subroutine exec_mult_eeval_or_minim
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
iconf=ind(2)
write (iout,*)
write (iout,*)
- write (iout,*) 'Conformation #',iconf,ind(5)
+ write (iout,*) 'Conformation #',iconf," sumsl return code ",
+ & ind(5)
etot=energy(0)
call enerprint(energy(0))
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)
c Broadcast the order to compute internal coordinates to the slaves.
if (nfgtasks.gt.1)
& call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
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
iconf=ind(2)
write (iout,*)
write (iout,*)
- write (iout,*) 'Conformation #',iconf,ind(5)
+ write (iout,*) 'Conformation #',iconf," sumsl return code ",
+ & ind(5)
etot=energy(0)
call enerprint(energy(0))
enddo
return
end
+ #else
+ subroutine exec_mult_eeval_or_minim
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ write (iout,*) "Unsupported option in serial version"
+ return
+ end
+ #endif
c---------------------------------------------------------------------------