! ielep_nucl= 131
isidep_nucl=132
iscpp_nucl=133
-
+ isidep_scbase=141
iliptranpar=60
itube=61
+! IONS
+ iion=401
#if defined(WHAM_RUN) || defined(CLUSTER)
!
! setting the mpi variables for WHAM
my_ele_inds_vdw_nucl,my_ele_inde_vdw_nucl,ind_eleint_vdw_nucl,&
ind_eleint_vdw_old_nucl,nscp_int_tot_nucl,my_scp_inds_nucl,&
my_scp_inde_nucl,ind_scpint_nucl,ind_scpint_old_nucl
- integer,dimension(5) :: nct_molec,nnt_molec
+! integer,dimension(5) :: nct_molec,nnt_molec
!el allocate(itask_cont_from(0:nfgtasks-1)) !(0:max_fg_procs-1)
!el allocate(itask_cont_to(0:nfgtasks-1)) !(0:max_fg_procs-1)
enddo
enddo
do i=nnt_molec(2),nct_molec(2)-1
-! print*, "inloop2",i
+ print*, "inloop2",i
call int_partition(ind_scint_nucl,my_sc_inds_nucl,my_sc_inde_nucl,i,&
iatsc_s_nucl,iatsc_e_nucl,i+1,nct_molec(2),nint_gr_nucl(i), &
istart_nucl(i,1),iend_nucl(i,1),*112)
ispp=4 !?? wham ispp=2
#ifdef MPI
! Now partition the electrostatic-interaction array
- if (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
+ if (nres_molec(1).eq.0) then
+ npept=0
+ elseif (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
npept=nres_molec(1)-nnt-1
else
npept=nres_molec(1)-nnt
ijunk,ielstart_nucl(i),ielend_nucl(i),*113)
enddo ! i
113 continue
- if (iatel_s.eq.0) iatel_s=1
+ if (iatel_s_nucl.eq.0) iatel_s_nucl=1
nele_int_tot_vdw=(npept-2)*(npept-2+1)/2
! write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
if (iatel_s_vdw.eq.0) iatel_s_vdw=1
15 continue
if (iatel_s.eq.0) iatel_s=1
-
+ if (iatel_s_vdw.eq.0) iatel_s_vdw=1
nele_int_tot_vdw_nucl=(npept_nucl-2)*(npept_nucl-2+1)/2
! write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
call int_bounds(nele_int_tot_vdw_nucl,my_ele_inds_vdw_nucl,&
! write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
! & " ielend_vdw",ielend_vdw(i)
enddo ! i
- if (iatel_s_vdw.eq.0) iatel_s_vdw=1
+ if (iatel_s_vdw.eq.0) iatel_s_vdw_nucl=1
115 continue
#else
enddo ! i
114 continue
print *, "after inloop3",iatscp_s_nucl,iatscp_e_nucl
+ if (iatscp_s_nucl.eq.0) iatscp_s_nucl=1
#else
iatscp_s=nnt
iatscp_e=nct_molec(1)-1
!-----------------------------------------------------------------------------
subroutine setup_var
- integer :: i
+ integer :: i,mnum
! implicit real*8 (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
nvar=ntheta+nphi
nside=0
do i=2,nres-1
+ mnum=molnum(i)
#ifdef WHAM_RUN
if (itype(i,1).ne.10) then
#else
- if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
+ if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
#endif
nside=nside+1
ialph(i,1)=nvar+nside