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!! |
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!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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!! |
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!! The University of Notre Dame grants you ("Licensee") a |
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!! non-exclusive, royalty free, license to use, modify and |
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!! redistribute this software in source and binary code form, provided |
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!! that the following conditions are met: |
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!! |
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!! 1. Acknowledgement of the program authors must be made in any |
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!! publication of scientific results based in part on use of the |
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!! program. An acceptable form of acknowledgement is citation of |
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!! the article in which the program was described (Matthew |
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!! A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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!! J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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!! Parallel Simulation Engine for Molecular Dynamics," |
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!! J. Comput. Chem. 26, pp. 252-271 (2005)) |
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!! |
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!! 2. Redistributions of source code must retain the above copyright |
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!! notice, this list of conditions and the following disclaimer. |
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!! |
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!! 3. Redistributions in binary form must reproduce the above copyright |
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!! notice, this list of conditions and the following disclaimer in the |
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!! documentation and/or other materials provided with the |
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!! distribution. |
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!! |
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!! This software is provided "AS IS," without a warranty of any |
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!! kind. All express or implied conditions, representations and |
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!! warranties, including any implied warranty of merchantability, |
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!! fitness for a particular purpose or non-infringement, are hereby |
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!! excluded. The University of Notre Dame and its licensors shall not |
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!! be liable for any damages suffered by licensee as a result of |
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!! using, modifying or distributing the software or its |
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!! derivatives. In no event will the University of Notre Dame or its |
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!! licensors be liable for any lost revenue, profit or data, or for |
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!! direct, indirect, special, consequential, incidental or punitive |
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!! damages, however caused and regardless of the theory of liability, |
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!! arising out of the use of or inability to use software, even if the |
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!! University of Notre Dame has been advised of the possibility of |
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!! such damages. |
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!! |
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|
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|
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! Fortran interface to C entry plug. |
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|
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module force_globals |
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use definitions |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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|
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implicit none |
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PRIVATE |
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|
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logical, save :: force_globals_initialized = .false. |
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|
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#ifdef IS_MPI |
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real( kind = dp ), allocatable, dimension(:,:), public :: q_Row |
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real( kind = dp ), allocatable, dimension(:,:), public :: q_Col |
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real( kind = dp ), allocatable, dimension(:,:), public :: q_group_Row |
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real( kind = dp ), allocatable, dimension(:,:), public :: q_group_Col |
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real( kind = dp ), allocatable, dimension(:,:), public :: eFrame_Row |
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real( kind = dp ), allocatable, dimension(:,:), public :: eFrame_Col |
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real( kind = dp ), allocatable, dimension(:,:), public :: A_Row |
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real( kind = dp ), allocatable, dimension(:,:), public :: A_Col |
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|
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real( kind = dp ), allocatable, dimension(:), public :: pot_Row |
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real( kind = dp ), allocatable, dimension(:), public :: pot_Col |
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real( kind = dp ), allocatable, dimension(:), public :: pot_Temp |
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real( kind = dp ), allocatable, dimension(:,:), public :: f_Row |
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real( kind = dp ), allocatable, dimension(:,:), public :: f_Col |
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real( kind = dp ), allocatable, dimension(:,:), public :: f_Temp |
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real( kind = dp ), allocatable, dimension(:,:), public :: t_Row |
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real( kind = dp ), allocatable, dimension(:,:), public :: t_Col |
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real( kind = dp ), allocatable, dimension(:,:), public :: t_Temp |
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real( kind = dp ), allocatable, dimension(:,:), public :: rf_Row |
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real( kind = dp ), allocatable, dimension(:,:), public :: rf_Col |
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real( kind = dp ), allocatable, dimension(:,:), public :: rf_Temp |
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|
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integer, allocatable, dimension(:), public :: atid_Row |
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integer, allocatable, dimension(:), public :: atid_Col |
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#endif |
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|
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integer, allocatable, dimension(:), public :: atid |
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|
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real( kind = dp ), allocatable, dimension(:,:), public :: rf |
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real(kind = dp), dimension(9), public :: tau_Temp = 0.0_dp |
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real(kind = dp), public :: virial_Temp = 0.0_dp |
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|
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public :: InitializeForceGlobals |
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|
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contains |
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|
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subroutine InitializeForceGlobals(nlocal, thisStat) |
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integer, intent(out) :: thisStat |
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integer :: nAtomsInRow, nAtomsInCol |
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integer :: nGroupsInRow, nGroupsInCol |
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integer :: nlocal |
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integer :: ndim = 3 |
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integer :: alloc_stat |
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|
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thisStat = 0 |
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|
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#ifdef IS_MPI |
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nAtomsInRow = getNatomsInRow(plan_atom_row) |
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nAtomsInCol = getNatomsInCol(plan_atom_col) |
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nGroupsInRow = getNgroupsInRow(plan_group_row) |
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nGroupsInCol = getNgroupsInCol(plan_group_col) |
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|
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#endif |
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|
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call FreeForceGlobals() |
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|
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#ifdef IS_MPI |
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|
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allocate(q_Row(ndim,nAtomsInRow),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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|
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allocate(q_Col(ndim,nAtomsInCol),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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|
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allocate(q_group_Row(ndim,nGroupsInRow),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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|
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allocate(q_group_Col(ndim,nGroupsInCol),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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|
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allocate(eFrame_Row(9,nAtomsInRow),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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|
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allocate(eFrame_Col(9,nAtomsInCol),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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|
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allocate(A_row(9,nAtomsInRow),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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|
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allocate(A_Col(9,nAtomsInCol),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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|
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allocate(pot_row(nAtomsInRow),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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|
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allocate(pot_Col(nAtomsInCol),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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|
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allocate(pot_Temp(nlocal),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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|
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allocate(f_Row(ndim,nAtomsInRow),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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|
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allocate(f_Col(ndim,nAtomsInCol),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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|
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allocate(f_Temp(ndim,nlocal),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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|
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allocate(t_Row(ndim,nAtomsInRow),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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|
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allocate(t_Col(ndim,nAtomsInCol),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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|
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allocate(t_temp(ndim,nlocal),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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|
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allocate(atid(nlocal),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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|
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|
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allocate(atid_Row(nAtomsInRow),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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|
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allocate(atid_Col(nAtomsInCol),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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|
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allocate(rf_Row(ndim,nAtomsInRow),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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|
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allocate(rf_Col(ndim,nAtomsInCol),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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|
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allocate(rf_Temp(ndim,nlocal),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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|
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#else |
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|
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allocate(atid(nlocal),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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end if |
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|
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#endif |
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|
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allocate(rf(ndim,nlocal),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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|
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force_globals_initialized = .true. |
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|
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end subroutine InitializeForceGlobals |
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|
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subroutine FreeForceGlobals() |
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|
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!We free in the opposite order in which we allocate in. |
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|
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if (allocated(rf)) deallocate(rf) |
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#ifdef IS_MPI |
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if (allocated(rf_Temp)) deallocate(rf_Temp) |
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if (allocated(rf_Col)) deallocate(rf_Col) |
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if (allocated(rf_Row)) deallocate(rf_Row) |
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if (allocated(atid_Col)) deallocate(atid_Col) |
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if (allocated(atid_Row)) deallocate(atid_Row) |
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if (allocated(atid)) deallocate(atid) |
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if (allocated(t_Temp)) deallocate(t_Temp) |
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if (allocated(t_Col)) deallocate(t_Col) |
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if (allocated(t_Row)) deallocate(t_Row) |
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if (allocated(f_Temp)) deallocate(f_Temp) |
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if (allocated(f_Col)) deallocate(f_Col) |
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if (allocated(f_Row)) deallocate(f_Row) |
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if (allocated(pot_Temp)) deallocate(pot_Temp) |
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if (allocated(pot_Col)) deallocate(pot_Col) |
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if (allocated(pot_Row)) deallocate(pot_Row) |
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if (allocated(A_Col)) deallocate(A_Col) |
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if (allocated(A_Row)) deallocate(A_Row) |
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if (allocated(eFrame_Col)) deallocate(eFrame_Col) |
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if (allocated(eFrame_Row)) deallocate(eFrame_Row) |
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if (allocated(q_group_Col)) deallocate(q_group_Col) |
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if (allocated(q_group_Row)) deallocate(q_group_Row) |
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if (allocated(q_Col)) deallocate(q_Col) |
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if (allocated(q_Row)) deallocate(q_Row) |
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#else |
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if (allocated(atid)) deallocate(atid) |
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#endif |
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|
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end subroutine FreeForceGlobals |
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|
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end module force_globals |
