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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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module force_globals |
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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 :: u_l_Row |
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< |
real( kind = dp ), allocatable, dimension(:,:), public :: u_l_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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return |
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endif |
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|
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< |
allocate(u_l_Row(ndim,nAtomsInRow),stat=alloc_stat) |
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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(u_l_Col(ndim,nAtomsInCol),stat=alloc_stat) |
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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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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(u_l_Col)) deallocate(u_l_Col) |
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< |
if (allocated(u_l_Row)) deallocate(u_l_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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> |
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 |
