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gezelter |
1930 |
!! |
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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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gezelter |
1608 |
!! Fortran interface to C entry plug. |
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module simulation |
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use definitions |
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use neighborLists |
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use force_globals |
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use vector_class |
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use atype_module |
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use switcheroo |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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implicit none |
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PRIVATE |
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#define __FORTRAN90 |
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#include "brains/fSimulation.h" |
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#include "UseTheForce/fSwitchingFunction.h" |
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chrisfen |
2310 |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
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gezelter |
1608 |
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type (simtype), public, save :: thisSim |
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logical, save :: simulation_setup_complete = .false. |
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integer, public, save :: nLocal, nGlobal |
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integer, public, save :: nGroups, nGroupGlobal |
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integer, public, save :: nExcludes_Global = 0 |
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integer, public, save :: nExcludes_Local = 0 |
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integer, allocatable, dimension(:,:), public :: excludesLocal |
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integer, allocatable, dimension(:), public :: excludesGlobal |
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integer, allocatable, dimension(:), public :: molMembershipList |
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integer, allocatable, dimension(:), public :: groupListRow |
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integer, allocatable, dimension(:), public :: groupStartRow |
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integer, allocatable, dimension(:), public :: groupListCol |
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integer, allocatable, dimension(:), public :: groupStartCol |
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integer, allocatable, dimension(:), public :: groupListLocal |
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integer, allocatable, dimension(:), public :: groupStartLocal |
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integer, allocatable, dimension(:), public :: nSkipsForAtom |
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integer, allocatable, dimension(:,:), public :: skipsForAtom |
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real(kind=dp), allocatable, dimension(:), public :: mfactRow |
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real(kind=dp), allocatable, dimension(:), public :: mfactCol |
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real(kind=dp), allocatable, dimension(:), public :: mfactLocal |
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chuckv |
2262 |
logical, allocatable, dimension(:) :: simHasAtypeMap |
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gezelter |
1608 |
real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
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logical, public, save :: boxIsOrthorhombic |
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gezelter |
2204 |
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gezelter |
1608 |
public :: SimulationSetup |
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public :: getNlocal |
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public :: setBox |
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public :: getDielect |
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public :: SimUsesPBC |
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gezelter |
1633 |
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public :: SimUsesDirectionalAtoms |
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public :: SimUsesLennardJones |
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public :: SimUsesElectrostatics |
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gezelter |
1608 |
public :: SimUsesCharges |
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public :: SimUsesDipoles |
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public :: SimUsesSticky |
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chrisfen |
2220 |
public :: SimUsesStickyPower |
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gezelter |
1633 |
public :: SimUsesGayBerne |
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public :: SimUsesEAM |
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public :: SimUsesShapes |
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public :: SimUsesFLARB |
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gezelter |
1608 |
public :: SimUsesRF |
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public :: SimRequiresPrepairCalc |
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public :: SimRequiresPostpairCalc |
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chuckv |
2262 |
public :: SimHasAtype |
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gezelter |
1633 |
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gezelter |
1608 |
contains |
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gezelter |
2204 |
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gezelter |
1608 |
subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
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CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
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CmolMembership, Cmfact, CnGroups, CglobalGroupMembership, & |
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status) |
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type (simtype) :: setThisSim |
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integer, intent(inout) :: CnGlobal, CnLocal |
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integer, dimension(CnLocal),intent(inout) :: c_idents |
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integer :: CnLocalExcludes |
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integer, dimension(2,CnLocalExcludes), intent(in) :: CexcludesLocal |
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integer :: CnGlobalExcludes |
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integer, dimension(CnGlobalExcludes), intent(in) :: CexcludesGlobal |
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integer, dimension(CnGlobal),intent(in) :: CmolMembership |
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!! Result status, success = 0, status = -1 |
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integer, intent(out) :: status |
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integer :: i, j, me, thisStat, alloc_stat, myNode, id1, id2 |
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integer :: ia |
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!! mass factors used for molecular cutoffs |
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real ( kind = dp ), dimension(CnLocal) :: Cmfact |
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integer, intent(in):: CnGroups |
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integer, dimension(CnGlobal), intent(in):: CglobalGroupMembership |
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integer :: maxSkipsForAtom, glPointer |
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#ifdef IS_MPI |
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integer, allocatable, dimension(:) :: c_idents_Row |
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integer, allocatable, dimension(:) :: c_idents_Col |
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integer :: nAtomsInRow, nGroupsInRow, aid |
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integer :: nAtomsInCol, nGroupsInCol, gid |
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#endif |
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simulation_setup_complete = .false. |
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status = 0 |
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! copy C struct into fortran type |
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nLocal = CnLocal |
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nGlobal = CnGlobal |
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nGroups = CnGroups |
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thisSim = setThisSim |
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nExcludes_Global = CnGlobalExcludes |
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nExcludes_Local = CnLocalExcludes |
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call InitializeForceGlobals(nLocal, thisStat) |
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if (thisStat /= 0) then |
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write(default_error,*) "SimSetup: InitializeForceGlobals error" |
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status = -1 |
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return |
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endif |
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call InitializeSimGlobals(thisStat) |
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if (thisStat /= 0) then |
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write(default_error,*) "SimSetup: InitializeSimGlobals error" |
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status = -1 |
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return |
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endif |
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#ifdef IS_MPI |
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! We can only set up forces if mpiSimulation has been setup. |
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if (.not. isMPISimSet()) then |
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write(default_error,*) "MPI is not set" |
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status = -1 |
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return |
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endif |
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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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mynode = getMyNode() |
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gezelter |
2204 |
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gezelter |
1608 |
allocate(c_idents_Row(nAtomsInRow),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(c_idents_Col(nAtomsInCol),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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call gather(c_idents, c_idents_Row, plan_atom_row) |
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call gather(c_idents, c_idents_Col, plan_atom_col) |
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do i = 1, nAtomsInRow |
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me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i)) |
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atid_Row(i) = me |
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enddo |
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do i = 1, nAtomsInCol |
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me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i)) |
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atid_Col(i) = me |
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enddo |
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!! free temporary ident arrays |
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if (allocated(c_idents_Col)) then |
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deallocate(c_idents_Col) |
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end if |
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if (allocated(c_idents_Row)) then |
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deallocate(c_idents_Row) |
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endif |
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gezelter |
2204 |
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gezelter |
1608 |
#endif |
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#ifdef IS_MPI |
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allocate(groupStartRow(nGroupsInRow+1),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(groupStartCol(nGroupsInCol+1),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(groupListRow(nAtomsInRow),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(groupListCol(nAtomsInCol),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(mfactRow(nAtomsInRow),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(mfactCol(nAtomsInCol),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(mfactLocal(nLocal),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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gezelter |
2204 |
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gezelter |
1608 |
glPointer = 1 |
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do i = 1, nGroupsInRow |
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gid = GroupRowToGlobal(i) |
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groupStartRow(i) = glPointer |
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do j = 1, nAtomsInRow |
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aid = AtomRowToGlobal(j) |
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if (CglobalGroupMembership(aid) .eq. gid) then |
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groupListRow(glPointer) = j |
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glPointer = glPointer + 1 |
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endif |
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enddo |
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enddo |
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groupStartRow(nGroupsInRow+1) = nAtomsInRow + 1 |
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glPointer = 1 |
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do i = 1, nGroupsInCol |
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gid = GroupColToGlobal(i) |
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groupStartCol(i) = glPointer |
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do j = 1, nAtomsInCol |
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aid = AtomColToGlobal(j) |
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if (CglobalGroupMembership(aid) .eq. gid) then |
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groupListCol(glPointer) = j |
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glPointer = glPointer + 1 |
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endif |
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enddo |
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enddo |
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groupStartCol(nGroupsInCol+1) = nAtomsInCol + 1 |
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mfactLocal = Cmfact |
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call gather(mfactLocal, mfactRow, plan_atom_row) |
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call gather(mfactLocal, mfactCol, plan_atom_col) |
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gezelter |
2204 |
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gezelter |
1608 |
if (allocated(mfactLocal)) then |
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deallocate(mfactLocal) |
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end if |
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#else |
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allocate(groupStartRow(nGroups+1),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 |
| 307 |
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allocate(groupStartCol(nGroups+1),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(groupListRow(nLocal),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(groupListCol(nLocal),stat=alloc_stat) |
| 318 |
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if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
| 321 |
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endif |
| 322 |
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allocate(mfactRow(nLocal),stat=alloc_stat) |
| 323 |
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if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
| 326 |
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endif |
| 327 |
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allocate(mfactCol(nLocal),stat=alloc_stat) |
| 328 |
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if (alloc_stat /= 0 ) then |
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status = -1 |
| 330 |
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return |
| 331 |
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endif |
| 332 |
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allocate(mfactLocal(nLocal),stat=alloc_stat) |
| 333 |
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if (alloc_stat /= 0 ) then |
| 334 |
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status = -1 |
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return |
| 336 |
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endif |
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| 338 |
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glPointer = 1 |
| 339 |
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do i = 1, nGroups |
| 340 |
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groupStartRow(i) = glPointer |
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groupStartCol(i) = glPointer |
| 342 |
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do j = 1, nLocal |
| 343 |
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if (CglobalGroupMembership(j) .eq. i) then |
| 344 |
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groupListRow(glPointer) = j |
| 345 |
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groupListCol(glPointer) = j |
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glPointer = glPointer + 1 |
| 347 |
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endif |
| 348 |
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enddo |
| 349 |
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enddo |
| 350 |
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groupStartRow(nGroups+1) = nLocal + 1 |
| 351 |
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groupStartCol(nGroups+1) = nLocal + 1 |
| 352 |
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| 353 |
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do i = 1, nLocal |
| 354 |
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mfactRow(i) = Cmfact(i) |
| 355 |
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mfactCol(i) = Cmfact(i) |
| 356 |
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end do |
| 357 |
gezelter |
2204 |
|
| 358 |
gezelter |
1608 |
#endif |
| 359 |
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| 360 |
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| 361 |
gezelter |
2204 |
! We build the local atid's for both mpi and nonmpi |
| 362 |
gezelter |
1608 |
do i = 1, nLocal |
| 363 |
gezelter |
2204 |
|
| 364 |
gezelter |
1608 |
me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
| 365 |
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atid(i) = me |
| 366 |
gezelter |
2204 |
|
| 367 |
gezelter |
1608 |
enddo |
| 368 |
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| 369 |
|
|
do i = 1, nExcludes_Local |
| 370 |
|
|
excludesLocal(1,i) = CexcludesLocal(1,i) |
| 371 |
|
|
excludesLocal(2,i) = CexcludesLocal(2,i) |
| 372 |
|
|
enddo |
| 373 |
|
|
|
| 374 |
|
|
#ifdef IS_MPI |
| 375 |
|
|
allocate(nSkipsForAtom(nAtomsInRow), stat=alloc_stat) |
| 376 |
|
|
#else |
| 377 |
|
|
allocate(nSkipsForAtom(nLocal), stat=alloc_stat) |
| 378 |
|
|
#endif |
| 379 |
|
|
if (alloc_stat /= 0 ) then |
| 380 |
|
|
thisStat = -1 |
| 381 |
|
|
write(*,*) 'Could not allocate nSkipsForAtom array' |
| 382 |
|
|
return |
| 383 |
|
|
endif |
| 384 |
|
|
|
| 385 |
|
|
maxSkipsForAtom = 0 |
| 386 |
|
|
#ifdef IS_MPI |
| 387 |
|
|
do j = 1, nAtomsInRow |
| 388 |
|
|
#else |
| 389 |
gezelter |
2204 |
do j = 1, nLocal |
| 390 |
gezelter |
1608 |
#endif |
| 391 |
gezelter |
2204 |
nSkipsForAtom(j) = 0 |
| 392 |
gezelter |
1608 |
#ifdef IS_MPI |
| 393 |
gezelter |
2204 |
id1 = AtomRowToGlobal(j) |
| 394 |
gezelter |
1608 |
#else |
| 395 |
gezelter |
2204 |
id1 = j |
| 396 |
gezelter |
1608 |
#endif |
| 397 |
gezelter |
2204 |
do i = 1, nExcludes_Local |
| 398 |
|
|
if (excludesLocal(1,i) .eq. id1 ) then |
| 399 |
|
|
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
| 400 |
gezelter |
1608 |
|
| 401 |
gezelter |
2204 |
if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
| 402 |
|
|
maxSkipsForAtom = nSkipsForAtom(j) |
| 403 |
|
|
endif |
| 404 |
gezelter |
1608 |
endif |
| 405 |
gezelter |
2204 |
if (excludesLocal(2,i) .eq. id1 ) then |
| 406 |
|
|
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
| 407 |
gezelter |
1608 |
|
| 408 |
gezelter |
2204 |
if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
| 409 |
|
|
maxSkipsForAtom = nSkipsForAtom(j) |
| 410 |
|
|
endif |
| 411 |
gezelter |
1608 |
endif |
| 412 |
gezelter |
2204 |
end do |
| 413 |
|
|
enddo |
| 414 |
gezelter |
1608 |
|
| 415 |
|
|
#ifdef IS_MPI |
| 416 |
gezelter |
2204 |
allocate(skipsForAtom(nAtomsInRow, maxSkipsForAtom), stat=alloc_stat) |
| 417 |
gezelter |
1608 |
#else |
| 418 |
gezelter |
2204 |
allocate(skipsForAtom(nLocal, maxSkipsForAtom), stat=alloc_stat) |
| 419 |
gezelter |
1608 |
#endif |
| 420 |
gezelter |
2204 |
if (alloc_stat /= 0 ) then |
| 421 |
|
|
write(*,*) 'Could not allocate skipsForAtom array' |
| 422 |
|
|
return |
| 423 |
|
|
endif |
| 424 |
gezelter |
1608 |
|
| 425 |
|
|
#ifdef IS_MPI |
| 426 |
gezelter |
2204 |
do j = 1, nAtomsInRow |
| 427 |
gezelter |
1608 |
#else |
| 428 |
gezelter |
2204 |
do j = 1, nLocal |
| 429 |
gezelter |
1608 |
#endif |
| 430 |
gezelter |
2204 |
nSkipsForAtom(j) = 0 |
| 431 |
gezelter |
1608 |
#ifdef IS_MPI |
| 432 |
gezelter |
2204 |
id1 = AtomRowToGlobal(j) |
| 433 |
gezelter |
1608 |
#else |
| 434 |
gezelter |
2204 |
id1 = j |
| 435 |
gezelter |
1608 |
#endif |
| 436 |
gezelter |
2204 |
do i = 1, nExcludes_Local |
| 437 |
|
|
if (excludesLocal(1,i) .eq. id1 ) then |
| 438 |
|
|
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
| 439 |
|
|
! exclude lists have global ID's so this line is |
| 440 |
|
|
! the same in MPI and non-MPI |
| 441 |
|
|
id2 = excludesLocal(2,i) |
| 442 |
|
|
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
| 443 |
|
|
endif |
| 444 |
|
|
if (excludesLocal(2, i) .eq. id1 ) then |
| 445 |
|
|
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
| 446 |
|
|
! exclude lists have global ID's so this line is |
| 447 |
|
|
! the same in MPI and non-MPI |
| 448 |
|
|
id2 = excludesLocal(1,i) |
| 449 |
|
|
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
| 450 |
|
|
endif |
| 451 |
|
|
end do |
| 452 |
|
|
enddo |
| 453 |
|
|
|
| 454 |
|
|
do i = 1, nExcludes_Global |
| 455 |
|
|
excludesGlobal(i) = CexcludesGlobal(i) |
| 456 |
|
|
enddo |
| 457 |
|
|
|
| 458 |
|
|
do i = 1, nGlobal |
| 459 |
|
|
molMemberShipList(i) = CmolMembership(i) |
| 460 |
|
|
enddo |
| 461 |
|
|
|
| 462 |
chuckv |
2262 |
call createSimHasAtype(alloc_stat) |
| 463 |
|
|
if (alloc_stat /= 0) then |
| 464 |
|
|
status = -1 |
| 465 |
|
|
end if |
| 466 |
|
|
|
| 467 |
|
|
if (status == 0) simulation_setup_complete = .true. |
| 468 |
gezelter |
2204 |
|
| 469 |
|
|
end subroutine SimulationSetup |
| 470 |
|
|
|
| 471 |
|
|
subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
| 472 |
|
|
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
| 473 |
|
|
integer :: cBoxIsOrthorhombic |
| 474 |
|
|
integer :: smallest, status, i |
| 475 |
|
|
|
| 476 |
|
|
Hmat = cHmat |
| 477 |
|
|
HmatInv = cHmatInv |
| 478 |
|
|
if (cBoxIsOrthorhombic .eq. 0 ) then |
| 479 |
|
|
boxIsOrthorhombic = .false. |
| 480 |
|
|
else |
| 481 |
|
|
boxIsOrthorhombic = .true. |
| 482 |
gezelter |
1608 |
endif |
| 483 |
|
|
|
| 484 |
gezelter |
2204 |
return |
| 485 |
|
|
end subroutine setBox |
| 486 |
gezelter |
1608 |
|
| 487 |
gezelter |
2204 |
function getDielect() result(dielect) |
| 488 |
|
|
real( kind = dp ) :: dielect |
| 489 |
|
|
dielect = thisSim%dielect |
| 490 |
|
|
end function getDielect |
| 491 |
gezelter |
1608 |
|
| 492 |
gezelter |
2204 |
function SimUsesPBC() result(doesit) |
| 493 |
|
|
logical :: doesit |
| 494 |
|
|
doesit = thisSim%SIM_uses_PBC |
| 495 |
|
|
end function SimUsesPBC |
| 496 |
gezelter |
1608 |
|
| 497 |
gezelter |
2204 |
function SimUsesDirectionalAtoms() result(doesit) |
| 498 |
|
|
logical :: doesit |
| 499 |
chrisfen |
2220 |
doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_Sticky .or. & |
| 500 |
|
|
thisSim%SIM_uses_StickyPower .or. & |
| 501 |
gezelter |
2204 |
thisSim%SIM_uses_GayBerne .or. thisSim%SIM_uses_Shapes |
| 502 |
|
|
end function SimUsesDirectionalAtoms |
| 503 |
gezelter |
1608 |
|
| 504 |
gezelter |
2204 |
function SimUsesLennardJones() result(doesit) |
| 505 |
|
|
logical :: doesit |
| 506 |
|
|
doesit = thisSim%SIM_uses_LennardJones |
| 507 |
|
|
end function SimUsesLennardJones |
| 508 |
gezelter |
1633 |
|
| 509 |
gezelter |
2204 |
function SimUsesElectrostatics() result(doesit) |
| 510 |
|
|
logical :: doesit |
| 511 |
|
|
doesit = thisSim%SIM_uses_Electrostatics |
| 512 |
|
|
end function SimUsesElectrostatics |
| 513 |
gezelter |
1608 |
|
| 514 |
gezelter |
2204 |
function SimUsesCharges() result(doesit) |
| 515 |
|
|
logical :: doesit |
| 516 |
|
|
doesit = thisSim%SIM_uses_Charges |
| 517 |
|
|
end function SimUsesCharges |
| 518 |
gezelter |
1608 |
|
| 519 |
gezelter |
2204 |
function SimUsesDipoles() result(doesit) |
| 520 |
|
|
logical :: doesit |
| 521 |
|
|
doesit = thisSim%SIM_uses_Dipoles |
| 522 |
|
|
end function SimUsesDipoles |
| 523 |
gezelter |
1608 |
|
| 524 |
gezelter |
2204 |
function SimUsesSticky() result(doesit) |
| 525 |
|
|
logical :: doesit |
| 526 |
|
|
doesit = thisSim%SIM_uses_Sticky |
| 527 |
|
|
end function SimUsesSticky |
| 528 |
gezelter |
1608 |
|
| 529 |
chrisfen |
2220 |
function SimUsesStickyPower() result(doesit) |
| 530 |
|
|
logical :: doesit |
| 531 |
|
|
doesit = thisSim%SIM_uses_StickyPower |
| 532 |
|
|
end function SimUsesStickyPower |
| 533 |
|
|
|
| 534 |
gezelter |
2204 |
function SimUsesGayBerne() result(doesit) |
| 535 |
|
|
logical :: doesit |
| 536 |
|
|
doesit = thisSim%SIM_uses_GayBerne |
| 537 |
|
|
end function SimUsesGayBerne |
| 538 |
gezelter |
1608 |
|
| 539 |
gezelter |
2204 |
function SimUsesEAM() result(doesit) |
| 540 |
|
|
logical :: doesit |
| 541 |
|
|
doesit = thisSim%SIM_uses_EAM |
| 542 |
|
|
end function SimUsesEAM |
| 543 |
gezelter |
1633 |
|
| 544 |
gezelter |
2204 |
function SimUsesShapes() result(doesit) |
| 545 |
|
|
logical :: doesit |
| 546 |
|
|
doesit = thisSim%SIM_uses_Shapes |
| 547 |
|
|
end function SimUsesShapes |
| 548 |
gezelter |
1633 |
|
| 549 |
gezelter |
2204 |
function SimUsesFLARB() result(doesit) |
| 550 |
|
|
logical :: doesit |
| 551 |
|
|
doesit = thisSim%SIM_uses_FLARB |
| 552 |
|
|
end function SimUsesFLARB |
| 553 |
gezelter |
1608 |
|
| 554 |
gezelter |
2204 |
function SimUsesRF() result(doesit) |
| 555 |
|
|
logical :: doesit |
| 556 |
|
|
doesit = thisSim%SIM_uses_RF |
| 557 |
|
|
end function SimUsesRF |
| 558 |
gezelter |
1608 |
|
| 559 |
gezelter |
2204 |
function SimRequiresPrepairCalc() result(doesit) |
| 560 |
|
|
logical :: doesit |
| 561 |
|
|
doesit = thisSim%SIM_uses_EAM |
| 562 |
|
|
end function SimRequiresPrepairCalc |
| 563 |
gezelter |
1608 |
|
| 564 |
gezelter |
2204 |
function SimRequiresPostpairCalc() result(doesit) |
| 565 |
|
|
logical :: doesit |
| 566 |
|
|
doesit = thisSim%SIM_uses_RF |
| 567 |
|
|
end function SimRequiresPostpairCalc |
| 568 |
|
|
|
| 569 |
gezelter |
2274 |
! Function returns true if the simulation has this atype |
| 570 |
chuckv |
2262 |
function SimHasAtype(thisAtype) result(doesit) |
| 571 |
|
|
logical :: doesit |
| 572 |
|
|
integer :: thisAtype |
| 573 |
|
|
doesit = .false. |
| 574 |
|
|
if(.not.allocated(SimHasAtypeMap)) return |
| 575 |
|
|
|
| 576 |
|
|
doesit = SimHasAtypeMap(thisAtype) |
| 577 |
|
|
|
| 578 |
|
|
end function SimHasAtype |
| 579 |
|
|
|
| 580 |
|
|
subroutine createSimHasAtype(status) |
| 581 |
|
|
integer, intent(out) :: status |
| 582 |
|
|
integer :: alloc_stat |
| 583 |
|
|
integer :: me_i |
| 584 |
|
|
integer :: mpiErrors |
| 585 |
|
|
integer :: nAtypes |
| 586 |
|
|
status = 0 |
| 587 |
|
|
|
| 588 |
|
|
nAtypes = getSize(atypes) |
| 589 |
|
|
! Setup logical map for atypes in simulation |
| 590 |
|
|
if (.not.allocated(SimHasAtypeMap)) then |
| 591 |
|
|
allocate(SimHasAtypeMap(nAtypes),stat=alloc_stat) |
| 592 |
|
|
if (alloc_stat /= 0 ) then |
| 593 |
|
|
status = -1 |
| 594 |
|
|
return |
| 595 |
|
|
end if |
| 596 |
|
|
SimHasAtypeMap = .false. |
| 597 |
|
|
end if |
| 598 |
gezelter |
2274 |
! Loop through the local atoms and grab the atypes present |
| 599 |
chuckv |
2262 |
do me_i = 1,nLocal |
| 600 |
|
|
SimHasAtypeMap(atid(me_i)) = .true. |
| 601 |
|
|
end do |
| 602 |
gezelter |
2274 |
! For MPI, we need to know all possible atypes present in |
| 603 |
|
|
! simulation on all processors. Use LOR operation to set map. |
| 604 |
chuckv |
2262 |
#ifdef IS_MPI |
| 605 |
gezelter |
2274 |
call mpi_allreduce(SimHasAtypeMap, SimHasAtypeMap, nAtypes, & |
| 606 |
|
|
mpi_logical, MPI_LOR, mpi_comm_world, mpiErrors) |
| 607 |
|
|
#endif |
| 608 |
chuckv |
2262 |
end subroutine createSimHasAtype |
| 609 |
gezelter |
2274 |
|
| 610 |
chuckv |
2262 |
subroutine InitializeSimGlobals(thisStat) |
| 611 |
gezelter |
2204 |
integer, intent(out) :: thisStat |
| 612 |
|
|
integer :: alloc_stat |
| 613 |
|
|
|
| 614 |
|
|
thisStat = 0 |
| 615 |
|
|
|
| 616 |
|
|
call FreeSimGlobals() |
| 617 |
|
|
|
| 618 |
|
|
allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
| 619 |
|
|
if (alloc_stat /= 0 ) then |
| 620 |
|
|
thisStat = -1 |
| 621 |
|
|
return |
| 622 |
|
|
endif |
| 623 |
|
|
|
| 624 |
|
|
allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
| 625 |
|
|
if (alloc_stat /= 0 ) then |
| 626 |
|
|
thisStat = -1 |
| 627 |
|
|
return |
| 628 |
|
|
endif |
| 629 |
|
|
|
| 630 |
|
|
allocate(molMembershipList(nGlobal), stat=alloc_stat) |
| 631 |
|
|
if (alloc_stat /= 0 ) then |
| 632 |
|
|
thisStat = -1 |
| 633 |
|
|
return |
| 634 |
|
|
endif |
| 635 |
|
|
|
| 636 |
|
|
end subroutine InitializeSimGlobals |
| 637 |
|
|
|
| 638 |
|
|
subroutine FreeSimGlobals() |
| 639 |
|
|
|
| 640 |
|
|
!We free in the opposite order in which we allocate in. |
| 641 |
|
|
|
| 642 |
|
|
if (allocated(skipsForAtom)) deallocate(skipsForAtom) |
| 643 |
|
|
if (allocated(nSkipsForAtom)) deallocate(nSkipsForAtom) |
| 644 |
|
|
if (allocated(mfactLocal)) deallocate(mfactLocal) |
| 645 |
|
|
if (allocated(mfactCol)) deallocate(mfactCol) |
| 646 |
|
|
if (allocated(mfactRow)) deallocate(mfactRow) |
| 647 |
|
|
if (allocated(groupListCol)) deallocate(groupListCol) |
| 648 |
|
|
if (allocated(groupListRow)) deallocate(groupListRow) |
| 649 |
|
|
if (allocated(groupStartCol)) deallocate(groupStartCol) |
| 650 |
|
|
if (allocated(groupStartRow)) deallocate(groupStartRow) |
| 651 |
|
|
if (allocated(molMembershipList)) deallocate(molMembershipList) |
| 652 |
|
|
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
| 653 |
|
|
if (allocated(excludesLocal)) deallocate(excludesLocal) |
| 654 |
|
|
|
| 655 |
|
|
end subroutine FreeSimGlobals |
| 656 |
|
|
|
| 657 |
|
|
pure function getNlocal() result(n) |
| 658 |
|
|
integer :: n |
| 659 |
|
|
n = nLocal |
| 660 |
|
|
end function getNlocal |
| 661 |
|
|
|
| 662 |
chuckv |
2262 |
|
| 663 |
|
|
|
| 664 |
|
|
|
| 665 |
|
|
|
| 666 |
gezelter |
2204 |
end module simulation |
