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---------------------------------------------------------------------------