call reada(controlcard,'BOXX',boxxsize,100.0d0)
call reada(controlcard,'BOXY',boxysize,100.0d0)
call reada(controlcard,'BOXZ',boxzsize,100.0d0)
+ write(iout,*) "Periodic box dimensions",boxxsize,boxysize,boxzsize
c Cutoff range for interactions
- call reada(controlcard,"R_CUT",r_cut,15.0d0)
+ call reada(controlcard,"R_CUT_INT",r_cut_int,25.0d0)
+ call reada(controlcard,"R_CUT_RESPA",r_cut_respa,2.0d0)
call reada(controlcard,"LAMBDA",rlamb,0.3d0)
+ write (iout,*) "Cutoff on interactions",r_cut_int
+ write (iout,*)
+ & "Cutoff in switching short and long range interactions in RESPA",
+ & r_cut_respa
+ write (iout,*) "lambda in switch function",rlamb
call reada(controlcard,"LIPTHICK",lipthick,0.0d0)
call reada(controlcard,"LIPAQBUF",lipbufthick,0.0d0)
if (lipthick.gt.0.0d0) then
& "A-MTS algorithm used; initial time step for fast-varying",
& " short-range forces split into",ntime_split," steps."
write (iout,'(a,f5.2,a,f5.2)') "Short-range force cutoff",
- & r_cut," lambda",rlamb
+ & r_cut_respa," lambda",rlamb
endif
write (iout,'(2a,f10.5)')
& "Maximum acceleration threshold to reduce the time step",
enddo
enddo
call int_from_cart(.true.,.false.)
- call sc_loc_geom(.true.)
+ call sc_loc_geom(.false.)
do i=1,nres
thetaref(i)=theta(i)
phiref(i)=phi(i)