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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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!! MPI support for long range forces using force decomposition |
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!! |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: simParallel.F90,v 1.1 2004-10-20 21:16:01 chuckv Exp $, $Date: 2004-10-20 21:16:01 $, $Name: not supported by cvs2svn $, $Revision: 1.1 $ |
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!! @version $Id: simParallel.F90,v 1.3 2005-01-14 20:31:16 gezelter Exp $, $Date: 2005-01-14 20:31:16 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
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module mpiSimulation |
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use definitions |
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write(default_error,*) "nMolGlobal: ", mpiSim%nMolGlobal |
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write(default_error,*) "nAtomsGlobal: ", mpiSim%nAtomsGlobal |
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write(default_error,*) "nBondGlobal: ", mpiSim%nBondsGlobal |
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write(default_error,*) "nTorsionsGlobal: ", mpiSim%nTorsionsGlobal |
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write(default_error,*) "nSRIGlobal: ", mpiSim%nSRIGlobal |
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write(default_error,*) "nAtomsLocal: ", mpiSim%nAtomsLocal |
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write(default_error,*) "myNode: ", mpiSim%myNode |
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write(default_error,*) "nProcessors: ", mpiSim%nProcessors |
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#endif // is_mpi |
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end module mpiSimulation |
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|
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#ifdef IS_MPI |
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subroutine setFsimParallel(thisComponentPlan, nAtomTags, atomTags, & |
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nGroupTags, groupTags, status) |
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use mpiSimulation |
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|
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!! Passed Arguments |
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!! mpiComponentPlan struct from C |
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type (mpiComponentPlan), intent(inout) :: thisComponentPlan |
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!! Number of tags passed |
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integer, intent(in) :: nAtomTags, nGroupTags |
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!! Result status, 0 = normal, -1 = error |
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integer, intent(out) :: status |
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integer :: localStatus |
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!! Global reference tag for local particles |
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integer, dimension(nAtomTags), intent(inout) :: atomTags |
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integer, dimension(nGroupTags), intent(inout) :: groupTags |
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|
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call setupSimParallel(thisComponentPlan, nAtomTags, atomTags, & |
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nGroupTags, groupTags, status) |
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|
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end subroutine |
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#endif |
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|
