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chuckv |
4 |
module force_module |
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use definitions, ONLY : DP,ndim |
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use parameter |
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use simulation |
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use second_deriv |
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use eam_module, ONLY: eam_check_type,eam_rcut,eam_atype_map |
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use glue_module, ONLY: get_dpars |
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use goddard_module, ONLY: rcutg |
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use lj_module, ONLY: lj_sigma |
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use status, ONLY: error,info,warning |
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PRIVATE |
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public :: initialize_forcefield,calc_forces |
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public :: init_forcefield_parameters |
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contains |
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subroutine init_forcefield_parameters() |
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use eam_module, ONLY: initialize_eam |
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use glue_module, ONLY: initialize_glue |
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use goddard_module, ONLY: initialize_goddard |
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use lj_module, ONLY: initialize_lj |
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! initialize sutton-chen potential parameters |
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if (force_field.eq.'goddard') then |
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call initialize_goddard() |
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elseif(force_field.eq.'eam') then |
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call initialize_eam() |
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elseif(force_field.eq.'glue') then |
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call initialize_glue() |
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elseif(force_field.eq.'lj') then |
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call initialize_lj() |
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else |
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call error('init_forcefield', 'UNKNOWN FORCE FIELD!') |
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endif |
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return |
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end subroutine init_forcefield_parameters |
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subroutine initialize_forcefield() |
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use model_module |
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#ifdef MPI |
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use mpi_module |
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#endif |
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integer :: i, j |
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integer :: atype1, atype2 |
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real( kind = DP ) :: cutoffmax, maxcut, rc |
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real( kind = DP ), dimension(13) :: dptmp |
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logical :: gotit |
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character(len=80) msg |
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#ifdef MPI |
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integer, allocatable, dimension(:) :: present_atypes_local |
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integer, allocatable, dimension(:) :: global_present_atypes |
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integer, allocatable, dimension(:) :: displs, counts |
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integer :: max_present_local |
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integer :: n_atypes_known |
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integer :: n_present_local |
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#endif |
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n_atypes_present = 0 |
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if (.not. allocated(present_atypes)) allocate(present_atypes(get_max_atype())) |
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! This first section is to determine the number of atom types present |
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! in the simulation. |
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! |
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!! we need to calculate the number of local atypes and then sync with |
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!! the rest of the cluster, so we need to do this loop twice, one local |
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!! and one global after a mpi_allreducev |
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#ifdef MPI |
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!! allocate temp arrays for allreducev |
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allocate(present_atypes_local(get_max_atype())) |
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allocate(displs(nprocs)) |
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allocate(counts(nprocs)) |
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n_present_local = 0 |
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do i = 1, nlocal |
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atype1 = ident(i) |
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if (n_present_local.eq.0) then |
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present_atypes_local(1) = atype1 |
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n_present_local = 1 |
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else |
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gotit = .false. |
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do j = 1, n_present_local |
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if (present_atypes_local(j).eq.atype1) then |
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gotit = .true. |
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endif |
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enddo |
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if(.not.gotit) then |
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present_atypes_local(n_present_local+1) = atype1 |
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n_present_local = n_present_local + 1 |
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endif |
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endif |
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enddo |
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!! now gather the present_atypes to all nodes |
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call mpi_allgather(n_present_local,1,mpi_integer,counts,1, & |
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mpi_integer, mpi_comm_world,mpi_err) |
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! call mpi_allreduce(n_present_local,max_present_local,1,mpi_integer, & |
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! mpi_max,mpi_comm_world,mpi_err) |
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!! figure out how large of an array to allocate for global_present_atypes |
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max_present_local = 0 |
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do i = 1, nprocs |
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max_present_local = max_present_local + counts(i) |
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end do |
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allocate(global_present_atypes(max_present_local)) |
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displs(1) = 0 |
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do i = 2, nprocs |
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displs(i) = displs(i-1) + counts(i-1) |
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end do |
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call mpi_allgatherv(present_atypes_local,n_present_local, & |
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mpi_integer,global_present_atypes,counts,displs, & |
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mpi_integer,mpi_comm_world,mpi_err) |
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deallocate(present_atypes_local) |
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deallocate(displs) |
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deallocate(counts) |
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do i = 1, max_present_local |
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atype1 = global_present_atypes(i) |
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if (n_atypes_present.eq.0) then |
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present_atypes(1) = atype1 |
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n_atypes_present = 1 |
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else |
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gotit = .false. |
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do j = 1, n_atypes_present |
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if (present_atypes(j).eq.atype1) then |
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gotit = .true. |
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endif |
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enddo |
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if(.not.gotit) then |
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present_atypes(n_atypes_present+1) = atype1 |
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n_atypes_present = n_atypes_present + 1 |
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endif |
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endif |
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enddo |
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deallocate(global_present_atypes) |
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#else |
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do i = 1, natoms |
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atype1 = ident(i) |
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if (n_atypes_present.eq.0) then |
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present_atypes(1) = atype1 |
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n_atypes_present = 1 |
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else |
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gotit = .false. |
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do j = 1, n_atypes_present |
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if (present_atypes(j).eq.atype1) then |
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gotit = .true. |
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endif |
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enddo |
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if(.not.gotit) then |
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present_atypes(n_atypes_present+1) = atype1 |
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n_atypes_present = n_atypes_present + 1 |
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endif |
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endif |
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enddo |
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#endif |
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! loop over all possible pairs of atom types to determine the max |
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! cutoff radius |
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cutoffmax = 0.0E0_DP |
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if (force_field.eq.'goddard') then |
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do i = 1, n_atypes_present |
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atype1 = present_atypes(i) |
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do j = 1, n_atypes_present |
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atype2 = present_atypes(j) |
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rc = rcutg(atype1,atype2) |
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if (rc.gt.cutoffmax) cutoffmax = rc |
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enddo |
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enddo |
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elseif (force_field.eq.'glue') then |
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do i = 1, n_atypes_present |
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atype1 = present_atypes(i) |
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call get_dpars(atype1,dptmp) |
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rc = dptmp(3) |
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if (rc.gt.cutoffmax) cutoffmax = rc |
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enddo |
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elseif (force_field.eq.'eam') then |
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do i = 1, n_atypes_present |
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atype1 = present_atypes(i) |
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if(eam_check_type(atype1)) then |
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rc = eam_rcut(eam_atype_map(atype1)) |
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else |
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write(msg,*) atype1, " Unknown eam atype" |
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call error('INITIALIZE_FORCEFIELD',msg) |
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end if |
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if (rc.gt.cutoffmax) cutoffmax = rc |
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enddo |
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elseif (force_field.eq.'lj') then |
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do i = 1, n_atypes_present |
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atype1 = present_atypes(i) |
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rc = 3.0E0_DP*lj_sigma(atype1) |
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if (rc.gt.cutoffmax) cutoffmax = rc |
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enddo |
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endif |
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if (cutoffmax.lt.rcut) then |
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call info('INITIALIZE_FORCEFIELD',& |
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'The force field defines a cutoff radius that is smaller') |
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write(msg,'(a28,es12.3)') & |
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'than rcut, so rcut is now: ', cutoffmax |
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call info('INITIALIZE_FORCEFIELD', trim(msg)) |
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rcut = cutoffmax |
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endif |
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if (use_pbc) then |
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maxcut = rcut |
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do i = 1, 3 |
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if (maxcut.gt.box(i)/2.0E0_DP) then |
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maxcut = box(i) / 2.0E0_DP |
| 238 |
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endif |
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enddo |
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| 241 |
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if (maxcut.ne.rcut) then |
| 242 |
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call warning('INITIALIZE_FORCEFIELD',& |
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'The size of the simulation box determined a maximum') |
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write(msg,'(a18,es12.3)') & |
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'cutoff radius of: ', maxcut |
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call warning('INITIALIZE_FORCEFIELD',trim(msg)) |
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rcut = maxcut |
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endif |
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endif |
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| 251 |
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rcutsq = rcut**2 |
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rlstsq = (rcut+skin_thickness)**2 |
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| 255 |
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write(msg,'(a8,es12.3)') & |
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'rlist = ', rcut + skin_thickness |
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call info('INITIALIZE_FORCEFIELD',trim(msg)) |
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write(msg,'(a8,es12.3)') & |
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'rcut = ', rcut |
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call info('INITIALIZE_FORCEFIELD',trim(msg)) |
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return |
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end subroutine initialize_forcefield |
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subroutine calc_forces(update_nlist,nmflag,pe) |
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use eam_module, ONLY: calc_eam_dens,calc_eam_forces |
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use glue_module, ONLY: calc_glue_dens,calc_glue_forces |
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use goddard_module, ONLY: calc_goddard_dens,calc_goddard_forces |
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use lj_module, ONLY: calc_lj_forces |
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logical, intent(inout) :: nmflag |
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logical, intent(inout) :: update_nlist |
| 273 |
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real( kind = DP ), intent(out), optional :: pe |
| 274 |
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real( kind = DP ) :: dummy_pot |
| 275 |
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| 276 |
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call clean_forces(nmflag) |
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if (present(pe)) then |
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pe = 0.0 |
| 279 |
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dummy_pot = 0.0E0_DP |
| 280 |
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| 281 |
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if (force_field.eq.'goddard') then |
| 282 |
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call calc_goddard_dens(update_nlist) |
| 283 |
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call calc_goddard_forces(nmflag,pot=dummy_pot) |
| 284 |
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elseif(force_field.eq.'glue') then |
| 285 |
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call calc_glue_dens(update_nlist) |
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call calc_glue_forces(nmflag,pe) |
| 287 |
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elseif(force_field.eq.'lj') then |
| 288 |
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call calc_lj_forces(update_nlist, nmflag, pe=dummy_pot) |
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elseif(force_field.eq.'eam') then |
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call calc_eam_dens(update_nlist) |
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call calc_eam_forces(nmflag,pot=dummy_pot) |
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else |
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call error('CALC_FORCES', 'UNKNOWN FORCE FIELD!') |
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endif |
| 295 |
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pe = dummy_pot |
| 296 |
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| 297 |
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else |
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| 299 |
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if (force_field.eq.'goddard') then |
| 300 |
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call calc_goddard_dens(update_nlist) |
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call calc_goddard_forces(nmflag) |
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elseif(force_field.eq.'glue') then |
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call calc_glue_dens(update_nlist) |
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call calc_glue_forces(nmflag) |
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elseif(force_field.eq.'lj') then |
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call calc_lj_forces(update_nlist, nmflag) |
| 307 |
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elseif(force_field.eq.'eam') then |
| 308 |
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call calc_eam_dens(update_nlist) |
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| 310 |
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call calc_eam_forces(nmflag) |
| 311 |
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else |
| 312 |
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call error('CALC_FORCES', 'UNKNOWN FORCE FIELD!') |
| 313 |
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endif |
| 314 |
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endif |
| 315 |
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end subroutine calc_forces |
| 316 |
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| 317 |
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subroutine clean_forces(nmflag) |
| 318 |
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logical, intent(in) :: nmflag |
| 319 |
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| 320 |
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! clean out the regions of the force vector and Hessian that |
| 321 |
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! we are going to use. You were using temporary force |
| 322 |
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! and hessian arrays anyway, right? |
| 323 |
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! |
| 324 |
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| 325 |
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! |
| 326 |
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! 'if' is expensive. Put it outside the loop. |
| 327 |
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| 328 |
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if (nmflag) then |
| 329 |
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f = 0.0E0_DP |
| 330 |
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d = 0.0E0_DP |
| 331 |
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else |
| 332 |
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f = 0.0E0_DP |
| 333 |
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end if |
| 334 |
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| 335 |
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end subroutine clean_forces |
| 336 |
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end module force_module |
