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!! Corresponds to the force field defined in lj_FF.cpp |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: lj_FF.F90,v 1.2 2003-02-26 18:45:57 mmeineke Exp $, $Date: 2003-02-26 18:45:57 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $ |
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!! @version $Id: lj_FF.F90,v 1.3 2003-02-27 18:42:52 chuckv Exp $, $Date: 2003-02-27 18:42:52 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
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use simulation |
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use definitions |
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use generic_atypes |
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use neighborLists |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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type (lj_atype), dimension(:,:), pointer :: ljMixed => null() |
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!! Neighbor list and commom arrays |
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!! This should eventally get moved to a neighbor list type |
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integer, allocatable, dimension(:) :: point |
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integer, allocatable, dimension(:) :: list |
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integer, parameter :: listMultiplier = 80 |
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integer :: nListAllocs = 0 |
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integer, parameter :: maxListAllocs = 5 |
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logical, save :: firstTime = .True. |
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!! Atype identity pointer lists |
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end if |
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if (allocated(identCol)) then |
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deallocate(identRow) |
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endif |
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!! Allocate neighbor lists for mpi simulations. |
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if (.not. allocated(point)) then |
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allocate(point(nrow),stat=alloc_stat) |
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if (alloc_stat /=0) then |
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status = -1 |
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return |
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endif |
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allocate(list(ncol*listMultiplier),stat=alloc_stat) |
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if (alloc_stat /=0) then |
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status = -1 |
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return |
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endif |
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else |
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deallocate(list) |
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deallocate(point) |
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allocate(point(nrow),stat=alloc_stat) |
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if (alloc_stat /=0) then |
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status = -1 |
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return |
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endif |
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allocate(list(ncol*listMultiplier),stat=alloc_stat) |
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if (alloc_stat /=0) then |
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status = -1 |
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return |
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endif |
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endif |
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#endif |
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status = -1 |
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return |
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endif |
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!! Create neighbor lists |
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call expandList(thisStat) |
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if (thisStat /= 0) then |
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status = -1 |
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return |
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endif |
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isljFFinit = .true. |
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!! FORCE routine Calculates Lennard Jones forces. |
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!-------------------------------------------------------------> |
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subroutine do_lj_ff(q,f,potE,tau,do_pot) |
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subroutine do_lj_ff(q,f,potE,tau,do_pot,FFerror) |
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!! Position array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3,getNlocal()) :: q |
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!! Force array provided by C, dimensioned by getNlocal |
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real( kind = dp), dimension(9) :: tauTemp |
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real ( kind = dp ) :: potE |
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logical ( kind = 2) :: do_pot |
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integer :: FFerror |
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type(lj_atype), pointer :: ljAtype_i |
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type(lj_atype), pointer :: ljAtype_j |
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integer :: nrow |
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integer :: ncol |
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integer :: natoms |
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integer :: neighborListSize |
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integer :: listerror |
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!! should we calculate the stress tensor |
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logical :: do_stress = .false. |
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FFerror = 0 |
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! Make sure we are properly initialized. |
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if (.not. isljFFInit) then |
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write(default_error,*) "ERROR: lj_FF has not been properly initialized" |
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FFerror = -1 |
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return |
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endif |
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#ifdef IS_MPI |
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if (.not. isMPISimSet()) then |
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write(default_error,*) "ERROR: mpiSimulation has not been properly initialized" |
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FFerror = -1 |
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return |
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endif |
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#endif |
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!! See if we need to update neighbor lists |
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call check(q,update_nlist) |
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if (firstTime) then |
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update_nlist = .true. |
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firstTime = .false. |
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endif |
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! if (firstTime) then |
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! update_nlist = .true. |
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! firstTime = .false. |
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! endif |
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!--------------WARNING........................... |
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! Zero variables, NOTE:::: Forces are zeroed in C |
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! save current configuration, contruct neighbor list, |
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! and calculate forces |
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call save_nlist(q) |
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call save_neighborList(q) |
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neighborListSize = getNeighborListSize() |
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nlist = 0 |
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#endif |
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nlist = nlist + 1 |
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if (nlist > size(list)) then |
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!! "Change how nlist size is done" |
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write(DEFAULT_ERROR,*) "ERROR: nlist > list size" |
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if (nlist > neighborListSize) then |
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call expandList(listerror) |
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if (listerror /= 0) then |
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FFerror = -1 |
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write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
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return |
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end if |
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endif |
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list(nlist) = j |
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