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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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!! Fortran interface to C entry plug. |
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|
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module simulation |
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use definitions |
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use status |
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use linearAlgebra |
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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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|
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implicit none |
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PRIVATE |
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|
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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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#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
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|
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type (simtype), public, save :: thisSim |
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|
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logical, save :: simulation_setup_complete = .false. |
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|
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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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|
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logical, allocatable, dimension(:) :: simHasAtypeMap |
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#ifdef IS_MPI |
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logical, allocatable, dimension(:) :: simHasAtypeMapTemp |
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#endif |
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|
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real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
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real(kind=dp), save :: DangerRcut |
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logical, public, save :: boxIsOrthorhombic |
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|
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public :: SimulationSetup |
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public :: getNlocal |
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public :: setBox |
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public :: checkBox |
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public :: SimUsesPBC |
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public :: SimUsesAtomicVirial |
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|
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public :: SimUsesDirectionalAtoms |
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public :: SimUsesLennardJones |
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public :: SimUsesElectrostatics |
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public :: SimUsesCharges |
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public :: SimUsesDipoles |
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public :: SimUsesSticky |
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public :: SimUsesStickyPower |
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public :: SimUsesGayBerne |
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public :: SimUsesEAM |
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public :: SimUsesShapes |
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public :: SimUsesFLARB |
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public :: SimUsesRF |
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public :: SimUsesSF |
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public :: SimUsesSP |
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public :: SimUsesBoxDipole |
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public :: SimRequiresPrepairCalc |
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public :: SimRequiresPostpairCalc |
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public :: SimHasAtype |
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public :: SimUsesSC |
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public :: SimUsesMEAM |
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public :: setHmatDangerousRcutValue |
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|
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contains |
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|
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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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|
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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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|
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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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|
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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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|
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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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|
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simulation_setup_complete = .false. |
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status = 0 |
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|
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! copy C struct into fortran type |
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|
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nLocal = CnLocal |
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nGlobal = CnGlobal |
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nGroups = CnGroups |
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|
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thisSim = setThisSim |
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|
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nExcludes_Global = CnGlobalExcludes |
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nExcludes_Local = CnLocalExcludes |
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|
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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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|
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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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|
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#ifdef IS_MPI |
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! We can only set up forces if mpiSimulation has been setup. |
190 |
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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|
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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 |
206 |
|
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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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|
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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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|
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do i = 1, nAtomsInRow |
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me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i)) |
218 |
atid_Row(i) = me |
219 |
enddo |
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|
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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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|
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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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|
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#endif |
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|
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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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|
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glPointer = 1 |
274 |
|
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do i = 1, nGroupsInRow |
276 |
|
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gid = GroupRowToGlobal(i) |
278 |
groupStartRow(i) = glPointer |
279 |
|
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do j = 1, nAtomsInRow |
281 |
aid = AtomRowToGlobal(j) |
282 |
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 |
286 |
enddo |
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enddo |
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groupStartRow(nGroupsInRow+1) = nAtomsInRow + 1 |
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|
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glPointer = 1 |
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|
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do i = 1, nGroupsInCol |
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|
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gid = GroupColToGlobal(i) |
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groupStartCol(i) = glPointer |
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|
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do j = 1, nAtomsInCol |
298 |
aid = AtomColToGlobal(j) |
299 |
if (CglobalGroupMembership(aid) .eq. gid) then |
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groupListCol(glPointer) = j |
301 |
glPointer = glPointer + 1 |
302 |
endif |
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enddo |
304 |
enddo |
305 |
groupStartCol(nGroupsInCol+1) = nAtomsInCol + 1 |
306 |
|
307 |
mfactLocal = Cmfact |
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|
309 |
call gather(mfactLocal, mfactRow, plan_atom_row) |
310 |
call gather(mfactLocal, mfactCol, plan_atom_col) |
311 |
|
312 |
if (allocated(mfactLocal)) then |
313 |
deallocate(mfactLocal) |
314 |
end if |
315 |
#else |
316 |
allocate(groupStartRow(nGroups+1),stat=alloc_stat) |
317 |
if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
320 |
endif |
321 |
allocate(groupStartCol(nGroups+1),stat=alloc_stat) |
322 |
if (alloc_stat /= 0 ) then |
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status = -1 |
324 |
return |
325 |
endif |
326 |
allocate(groupListRow(nLocal),stat=alloc_stat) |
327 |
if (alloc_stat /= 0 ) then |
328 |
status = -1 |
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return |
330 |
endif |
331 |
allocate(groupListCol(nLocal),stat=alloc_stat) |
332 |
if (alloc_stat /= 0 ) then |
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status = -1 |
334 |
return |
335 |
endif |
336 |
allocate(mfactRow(nLocal),stat=alloc_stat) |
337 |
if (alloc_stat /= 0 ) then |
338 |
status = -1 |
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return |
340 |
endif |
341 |
allocate(mfactCol(nLocal),stat=alloc_stat) |
342 |
if (alloc_stat /= 0 ) then |
343 |
status = -1 |
344 |
return |
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endif |
346 |
allocate(mfactLocal(nLocal),stat=alloc_stat) |
347 |
if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
351 |
|
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glPointer = 1 |
353 |
do i = 1, nGroups |
354 |
groupStartRow(i) = glPointer |
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groupStartCol(i) = glPointer |
356 |
do j = 1, nLocal |
357 |
if (CglobalGroupMembership(j) .eq. i) then |
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groupListRow(glPointer) = j |
359 |
groupListCol(glPointer) = j |
360 |
glPointer = glPointer + 1 |
361 |
endif |
362 |
enddo |
363 |
enddo |
364 |
groupStartRow(nGroups+1) = nLocal + 1 |
365 |
groupStartCol(nGroups+1) = nLocal + 1 |
366 |
|
367 |
do i = 1, nLocal |
368 |
mfactRow(i) = Cmfact(i) |
369 |
mfactCol(i) = Cmfact(i) |
370 |
end do |
371 |
|
372 |
#endif |
373 |
|
374 |
|
375 |
! We build the local atid's for both mpi and nonmpi |
376 |
do i = 1, nLocal |
377 |
|
378 |
me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
379 |
atid(i) = me |
380 |
|
381 |
enddo |
382 |
|
383 |
do i = 1, nExcludes_Local |
384 |
excludesLocal(1,i) = CexcludesLocal(1,i) |
385 |
excludesLocal(2,i) = CexcludesLocal(2,i) |
386 |
enddo |
387 |
|
388 |
#ifdef IS_MPI |
389 |
allocate(nSkipsForAtom(nAtomsInRow), stat=alloc_stat) |
390 |
#else |
391 |
allocate(nSkipsForAtom(nLocal), stat=alloc_stat) |
392 |
#endif |
393 |
if (alloc_stat /= 0 ) then |
394 |
thisStat = -1 |
395 |
write(*,*) 'Could not allocate nSkipsForAtom array' |
396 |
return |
397 |
endif |
398 |
|
399 |
maxSkipsForAtom = 0 |
400 |
#ifdef IS_MPI |
401 |
do j = 1, nAtomsInRow |
402 |
#else |
403 |
do j = 1, nLocal |
404 |
#endif |
405 |
nSkipsForAtom(j) = 0 |
406 |
#ifdef IS_MPI |
407 |
id1 = AtomRowToGlobal(j) |
408 |
#else |
409 |
id1 = j |
410 |
#endif |
411 |
do i = 1, nExcludes_Local |
412 |
if (excludesLocal(1,i) .eq. id1 ) then |
413 |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
414 |
|
415 |
if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
416 |
maxSkipsForAtom = nSkipsForAtom(j) |
417 |
endif |
418 |
endif |
419 |
if (excludesLocal(2,i) .eq. id1 ) then |
420 |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
421 |
|
422 |
if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
423 |
maxSkipsForAtom = nSkipsForAtom(j) |
424 |
endif |
425 |
endif |
426 |
end do |
427 |
enddo |
428 |
|
429 |
#ifdef IS_MPI |
430 |
allocate(skipsForAtom(nAtomsInRow, maxSkipsForAtom), stat=alloc_stat) |
431 |
#else |
432 |
allocate(skipsForAtom(nLocal, maxSkipsForAtom), stat=alloc_stat) |
433 |
#endif |
434 |
if (alloc_stat /= 0 ) then |
435 |
write(*,*) 'Could not allocate skipsForAtom array' |
436 |
return |
437 |
endif |
438 |
|
439 |
#ifdef IS_MPI |
440 |
do j = 1, nAtomsInRow |
441 |
#else |
442 |
do j = 1, nLocal |
443 |
#endif |
444 |
nSkipsForAtom(j) = 0 |
445 |
#ifdef IS_MPI |
446 |
id1 = AtomRowToGlobal(j) |
447 |
#else |
448 |
id1 = j |
449 |
#endif |
450 |
do i = 1, nExcludes_Local |
451 |
if (excludesLocal(1,i) .eq. id1 ) then |
452 |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
453 |
! exclude lists have global ID's so this line is |
454 |
! the same in MPI and non-MPI |
455 |
id2 = excludesLocal(2,i) |
456 |
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
457 |
endif |
458 |
if (excludesLocal(2, i) .eq. id1 ) then |
459 |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
460 |
! exclude lists have global ID's so this line is |
461 |
! the same in MPI and non-MPI |
462 |
id2 = excludesLocal(1,i) |
463 |
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
464 |
endif |
465 |
end do |
466 |
enddo |
467 |
|
468 |
do i = 1, nExcludes_Global |
469 |
excludesGlobal(i) = CexcludesGlobal(i) |
470 |
enddo |
471 |
|
472 |
do i = 1, nGlobal |
473 |
molMemberShipList(i) = CmolMembership(i) |
474 |
enddo |
475 |
|
476 |
call createSimHasAtype(alloc_stat) |
477 |
if (alloc_stat /= 0) then |
478 |
status = -1 |
479 |
end if |
480 |
|
481 |
if (status == 0) simulation_setup_complete = .true. |
482 |
|
483 |
end subroutine SimulationSetup |
484 |
|
485 |
subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
486 |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
487 |
integer :: cBoxIsOrthorhombic |
488 |
integer :: smallest, status |
489 |
|
490 |
Hmat = cHmat |
491 |
HmatInv = cHmatInv |
492 |
if (cBoxIsOrthorhombic .eq. 0 ) then |
493 |
boxIsOrthorhombic = .false. |
494 |
else |
495 |
boxIsOrthorhombic = .true. |
496 |
endif |
497 |
|
498 |
call checkBox() |
499 |
return |
500 |
end subroutine setBox |
501 |
|
502 |
subroutine checkBox() |
503 |
|
504 |
integer :: i |
505 |
real(kind=dp), dimension(3) :: hx, hy, hz, ax, ay, az, piped |
506 |
character(len = statusMsgSize) :: errMsg |
507 |
|
508 |
hx = Hmat(1,:) |
509 |
hy = Hmat(2,:) |
510 |
hz = Hmat(3,:) |
511 |
|
512 |
ax = cross_product(hy, hz) |
513 |
ay = cross_product(hx, hz) |
514 |
az = cross_product(hx, hy) |
515 |
|
516 |
ax = ax / length(ax) |
517 |
ay = ay / length(ay) |
518 |
az = az / length(az) |
519 |
|
520 |
piped(1) = abs(dot_product(ax, hx)) |
521 |
piped(2) = abs(dot_product(ay, hy)) |
522 |
piped(3) = abs(dot_product(az, hz)) |
523 |
|
524 |
do i = 1, 3 |
525 |
if ((0.5_dp * piped(i)).lt.DangerRcut) then |
526 |
write(errMsg, '(a94,f9.4,a1)') 'One of the dimensions of the Periodic ' & |
527 |
// 'Box is smaller than ' // newline // tab // & |
528 |
'the largest cutoff radius' // & |
529 |
' (rCut = ', DangerRcut, ')' |
530 |
call handleError("checkBox", errMsg) |
531 |
|
532 |
end if |
533 |
enddo |
534 |
return |
535 |
end subroutine checkBox |
536 |
|
537 |
function SimUsesPBC() result(doesit) |
538 |
logical :: doesit |
539 |
doesit = thisSim%SIM_uses_PBC |
540 |
end function SimUsesPBC |
541 |
|
542 |
function SimUsesAtomicVirial() result(doesit) |
543 |
logical :: doesit |
544 |
doesit = thisSim%SIM_uses_AtomicVirial |
545 |
end function SimUsesAtomicVirial |
546 |
|
547 |
function SimUsesDirectionalAtoms() result(doesit) |
548 |
logical :: doesit |
549 |
doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_Sticky .or. & |
550 |
thisSim%SIM_uses_StickyPower .or. & |
551 |
thisSim%SIM_uses_GayBerne .or. thisSim%SIM_uses_Shapes |
552 |
end function SimUsesDirectionalAtoms |
553 |
|
554 |
function SimUsesLennardJones() result(doesit) |
555 |
logical :: doesit |
556 |
doesit = thisSim%SIM_uses_LennardJones |
557 |
end function SimUsesLennardJones |
558 |
|
559 |
function SimUsesElectrostatics() result(doesit) |
560 |
logical :: doesit |
561 |
doesit = thisSim%SIM_uses_Electrostatics |
562 |
end function SimUsesElectrostatics |
563 |
|
564 |
function SimUsesCharges() result(doesit) |
565 |
logical :: doesit |
566 |
doesit = thisSim%SIM_uses_Charges |
567 |
end function SimUsesCharges |
568 |
|
569 |
function SimUsesDipoles() result(doesit) |
570 |
logical :: doesit |
571 |
doesit = thisSim%SIM_uses_Dipoles |
572 |
end function SimUsesDipoles |
573 |
|
574 |
function SimUsesSticky() result(doesit) |
575 |
logical :: doesit |
576 |
doesit = thisSim%SIM_uses_Sticky |
577 |
end function SimUsesSticky |
578 |
|
579 |
function SimUsesStickyPower() result(doesit) |
580 |
logical :: doesit |
581 |
doesit = thisSim%SIM_uses_StickyPower |
582 |
end function SimUsesStickyPower |
583 |
|
584 |
function SimUsesGayBerne() result(doesit) |
585 |
logical :: doesit |
586 |
doesit = thisSim%SIM_uses_GayBerne |
587 |
end function SimUsesGayBerne |
588 |
|
589 |
function SimUsesEAM() result(doesit) |
590 |
logical :: doesit |
591 |
doesit = thisSim%SIM_uses_EAM |
592 |
end function SimUsesEAM |
593 |
|
594 |
|
595 |
function SimUsesSC() result(doesit) |
596 |
logical :: doesit |
597 |
doesit = thisSim%SIM_uses_SC |
598 |
end function SimUsesSC |
599 |
|
600 |
function SimUsesMEAM() result(doesit) |
601 |
logical :: doesit |
602 |
doesit = thisSim%SIM_uses_MEAM |
603 |
end function SimUsesMEAM |
604 |
|
605 |
|
606 |
function SimUsesShapes() result(doesit) |
607 |
logical :: doesit |
608 |
doesit = thisSim%SIM_uses_Shapes |
609 |
end function SimUsesShapes |
610 |
|
611 |
function SimUsesFLARB() result(doesit) |
612 |
logical :: doesit |
613 |
doesit = thisSim%SIM_uses_FLARB |
614 |
end function SimUsesFLARB |
615 |
|
616 |
function SimUsesRF() result(doesit) |
617 |
logical :: doesit |
618 |
doesit = thisSim%SIM_uses_RF |
619 |
end function SimUsesRF |
620 |
|
621 |
function SimUsesSF() result(doesit) |
622 |
logical :: doesit |
623 |
doesit = thisSim%SIM_uses_SF |
624 |
end function SimUsesSF |
625 |
|
626 |
function SimUsesSP() result(doesit) |
627 |
logical :: doesit |
628 |
doesit = thisSim%SIM_uses_SP |
629 |
end function SimUsesSP |
630 |
|
631 |
function SimUsesBoxDipole() result(doesit) |
632 |
logical :: doesit |
633 |
doesit = thisSim%SIM_uses_BoxDipole |
634 |
end function SimUsesBoxDipole |
635 |
|
636 |
function SimRequiresPrepairCalc() result(doesit) |
637 |
logical :: doesit |
638 |
doesit = thisSim%SIM_uses_EAM .or. thisSim%SIM_uses_SC & |
639 |
.or. thisSim%SIM_uses_MEAM |
640 |
end function SimRequiresPrepairCalc |
641 |
|
642 |
function SimRequiresPostpairCalc() result(doesit) |
643 |
logical :: doesit |
644 |
doesit = thisSim%SIM_uses_RF .or. thisSim%SIM_uses_SF & |
645 |
.or. thisSim%SIM_uses_SP .or. thisSim%SIM_uses_BoxDipole |
646 |
end function SimRequiresPostpairCalc |
647 |
|
648 |
! Function returns true if the simulation has this atype |
649 |
function SimHasAtype(thisAtype) result(doesit) |
650 |
logical :: doesit |
651 |
integer :: thisAtype |
652 |
doesit = .false. |
653 |
if(.not.allocated(SimHasAtypeMap)) return |
654 |
|
655 |
doesit = SimHasAtypeMap(thisAtype) |
656 |
|
657 |
end function SimHasAtype |
658 |
|
659 |
subroutine createSimHasAtype(status) |
660 |
integer, intent(out) :: status |
661 |
integer :: alloc_stat |
662 |
integer :: me_i |
663 |
integer :: mpiErrors |
664 |
integer :: nAtypes |
665 |
status = 0 |
666 |
|
667 |
nAtypes = getSize(atypes) |
668 |
! Setup logical map for atypes in simulation |
669 |
if (.not.allocated(SimHasAtypeMap)) then |
670 |
allocate(SimHasAtypeMap(nAtypes),stat=alloc_stat) |
671 |
if (alloc_stat /= 0 ) then |
672 |
status = -1 |
673 |
return |
674 |
end if |
675 |
SimHasAtypeMap = .false. |
676 |
end if |
677 |
|
678 |
! Loop through the local atoms and grab the atypes present |
679 |
do me_i = 1,nLocal |
680 |
SimHasAtypeMap(atid(me_i)) = .true. |
681 |
end do |
682 |
! For MPI, we need to know all possible atypes present in |
683 |
! simulation on all processors. Use LOR operation to set map. |
684 |
#ifdef IS_MPI |
685 |
if (.not.allocated(SimHasAtypeMapTemp)) then |
686 |
allocate(SimHasAtypeMapTemp(nAtypes),stat=alloc_stat) |
687 |
if (alloc_stat /= 0 ) then |
688 |
status = -1 |
689 |
return |
690 |
end if |
691 |
end if |
692 |
call mpi_allreduce(SimHasAtypeMap, SimHasAtypeMaptemp, nAtypes, & |
693 |
mpi_logical, MPI_LOR, mpi_comm_world, mpiErrors) |
694 |
simHasAtypeMap = simHasAtypeMapTemp |
695 |
deallocate(simHasAtypeMapTemp) |
696 |
#endif |
697 |
end subroutine createSimHasAtype |
698 |
|
699 |
subroutine InitializeSimGlobals(thisStat) |
700 |
integer, intent(out) :: thisStat |
701 |
integer :: alloc_stat |
702 |
|
703 |
thisStat = 0 |
704 |
|
705 |
call FreeSimGlobals() |
706 |
|
707 |
allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
708 |
if (alloc_stat /= 0 ) then |
709 |
thisStat = -1 |
710 |
return |
711 |
endif |
712 |
|
713 |
allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
714 |
if (alloc_stat /= 0 ) then |
715 |
thisStat = -1 |
716 |
return |
717 |
endif |
718 |
|
719 |
allocate(molMembershipList(nGlobal), stat=alloc_stat) |
720 |
if (alloc_stat /= 0 ) then |
721 |
thisStat = -1 |
722 |
return |
723 |
endif |
724 |
|
725 |
end subroutine InitializeSimGlobals |
726 |
|
727 |
subroutine FreeSimGlobals() |
728 |
|
729 |
!We free in the opposite order in which we allocate in. |
730 |
|
731 |
if (allocated(skipsForAtom)) deallocate(skipsForAtom) |
732 |
if (allocated(nSkipsForAtom)) deallocate(nSkipsForAtom) |
733 |
if (allocated(mfactLocal)) deallocate(mfactLocal) |
734 |
if (allocated(mfactCol)) deallocate(mfactCol) |
735 |
if (allocated(mfactRow)) deallocate(mfactRow) |
736 |
if (allocated(groupListCol)) deallocate(groupListCol) |
737 |
if (allocated(groupListRow)) deallocate(groupListRow) |
738 |
if (allocated(groupStartCol)) deallocate(groupStartCol) |
739 |
if (allocated(groupStartRow)) deallocate(groupStartRow) |
740 |
if (allocated(molMembershipList)) deallocate(molMembershipList) |
741 |
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
742 |
if (allocated(excludesLocal)) deallocate(excludesLocal) |
743 |
|
744 |
end subroutine FreeSimGlobals |
745 |
|
746 |
pure function getNlocal() result(n) |
747 |
integer :: n |
748 |
n = nLocal |
749 |
end function getNlocal |
750 |
|
751 |
subroutine setHmatDangerousRcutValue(dangerWillRobinson) |
752 |
real(kind=dp), intent(in) :: dangerWillRobinson |
753 |
DangerRcut = dangerWillRobinson |
754 |
|
755 |
call checkBox() |
756 |
|
757 |
return |
758 |
end subroutine setHmatDangerousRcutValue |
759 |
|
760 |
|
761 |
|
762 |
end module simulation |