timlim=60.0D0*timlim
safety = 60.0d0*safety
modecalc=0
+ call readi(controlcard,"INTER_LIST_UPDATE",imatupdate,100)
call reada(controlcard,"T_BATH",t_bath,300.0d0)
minim=(index(controlcard,'MINIMIZE').gt.0)
dccart=(index(controlcard,'CART').gt.0)
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
& "Initial time step of numerical integration:",d_time,
& " natural units"
write (iout,'(60x,f10.5,a)') d_time*48.9," fs"
+ write (iout,'(a60,f10.5,a)') "Cutoff on interactions",r_cut_int,
+ & " A"
+ write(iout,'(a60,i5)')"Frequency of updating interaction list",
+ & imatupdate
if (RESPA) then
write (iout,'(2a,i4,a)')
& "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",
nphi=nres-3
nvar=ntheta+nphi
nside=0
- write (iout,*) "SETUP_VAR ialph"
do i=2,nres-1
if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
- nside=nside+1
+ nside=nside+1
ialph(i,1)=nvar+nside
- ialph(nside,2)=i
+ ialph(nside,2)=i
endif
enddo
if (indphi.gt.0) then
else
nvar=nvar+2*nside
endif
- write (iout,'(3i4)') (i,ialph(i,1),ialph(i,2),i=2,nres-1)
return
end
c----------------------------------------------------------------------------
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)