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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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gezelter |
2592 |
use status |
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use linearAlgebra |
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gezelter |
1608 |
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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chuckv |
2329 |
#ifdef IS_MPI |
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logical, allocatable, dimension(:) :: simHasAtypeMapTemp |
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#endif |
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gezelter |
1608 |
real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
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gezelter |
2592 |
real(kind=dp), save :: DangerRcut |
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gezelter |
1608 |
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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gezelter |
2592 |
public :: checkBox |
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gezelter |
1608 |
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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chrisfen |
2418 |
public :: SimUsesSF |
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chrisfen |
2917 |
public :: SimUsesSP |
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public :: SimUsesBoxDipole |
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gezelter |
1608 |
public :: SimRequiresPrepairCalc |
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public :: SimRequiresPostpairCalc |
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chuckv |
2262 |
public :: SimHasAtype |
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chuckv |
2432 |
public :: SimUsesSC |
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public :: SimUsesMEAM |
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gezelter |
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public :: setHmatDangerousRcutValue |
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gezelter |
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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 |
271 |
gezelter |
2204 |
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272 |
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 |
280 |
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aid = AtomRowToGlobal(j) |
281 |
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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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289 |
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glPointer = 1 |
290 |
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291 |
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do i = 1, nGroupsInCol |
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293 |
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gid = GroupColToGlobal(i) |
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groupStartCol(i) = glPointer |
295 |
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296 |
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do j = 1, nAtomsInCol |
297 |
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aid = AtomColToGlobal(j) |
298 |
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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 |
302 |
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enddo |
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enddo |
304 |
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groupStartCol(nGroupsInCol+1) = nAtomsInCol + 1 |
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306 |
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mfactLocal = Cmfact |
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308 |
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call gather(mfactLocal, mfactRow, plan_atom_row) |
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call gather(mfactLocal, mfactCol, plan_atom_col) |
310 |
gezelter |
2204 |
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311 |
gezelter |
1608 |
if (allocated(mfactLocal)) then |
312 |
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deallocate(mfactLocal) |
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end if |
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#else |
315 |
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allocate(groupStartRow(nGroups+1),stat=alloc_stat) |
316 |
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if (alloc_stat /= 0 ) then |
317 |
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status = -1 |
318 |
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return |
319 |
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endif |
320 |
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allocate(groupStartCol(nGroups+1),stat=alloc_stat) |
321 |
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if (alloc_stat /= 0 ) then |
322 |
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status = -1 |
323 |
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return |
324 |
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endif |
325 |
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allocate(groupListRow(nLocal),stat=alloc_stat) |
326 |
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if (alloc_stat /= 0 ) then |
327 |
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status = -1 |
328 |
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return |
329 |
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endif |
330 |
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allocate(groupListCol(nLocal),stat=alloc_stat) |
331 |
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if (alloc_stat /= 0 ) then |
332 |
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status = -1 |
333 |
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return |
334 |
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endif |
335 |
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allocate(mfactRow(nLocal),stat=alloc_stat) |
336 |
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if (alloc_stat /= 0 ) then |
337 |
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status = -1 |
338 |
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return |
339 |
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endif |
340 |
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allocate(mfactCol(nLocal),stat=alloc_stat) |
341 |
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if (alloc_stat /= 0 ) then |
342 |
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status = -1 |
343 |
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return |
344 |
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endif |
345 |
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allocate(mfactLocal(nLocal),stat=alloc_stat) |
346 |
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if (alloc_stat /= 0 ) then |
347 |
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status = -1 |
348 |
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return |
349 |
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endif |
350 |
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351 |
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glPointer = 1 |
352 |
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do i = 1, nGroups |
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groupStartRow(i) = glPointer |
354 |
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groupStartCol(i) = glPointer |
355 |
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do j = 1, nLocal |
356 |
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if (CglobalGroupMembership(j) .eq. i) then |
357 |
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groupListRow(glPointer) = j |
358 |
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groupListCol(glPointer) = j |
359 |
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glPointer = glPointer + 1 |
360 |
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endif |
361 |
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enddo |
362 |
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enddo |
363 |
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groupStartRow(nGroups+1) = nLocal + 1 |
364 |
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groupStartCol(nGroups+1) = nLocal + 1 |
365 |
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366 |
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do i = 1, nLocal |
367 |
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mfactRow(i) = Cmfact(i) |
368 |
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mfactCol(i) = Cmfact(i) |
369 |
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end do |
370 |
gezelter |
2204 |
|
371 |
gezelter |
1608 |
#endif |
372 |
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373 |
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374 |
gezelter |
2204 |
! We build the local atid's for both mpi and nonmpi |
375 |
gezelter |
1608 |
do i = 1, nLocal |
376 |
gezelter |
2204 |
|
377 |
gezelter |
1608 |
me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
378 |
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atid(i) = me |
379 |
gezelter |
2204 |
|
380 |
gezelter |
1608 |
enddo |
381 |
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382 |
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do i = 1, nExcludes_Local |
383 |
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excludesLocal(1,i) = CexcludesLocal(1,i) |
384 |
|
|
excludesLocal(2,i) = CexcludesLocal(2,i) |
385 |
|
|
enddo |
386 |
|
|
|
387 |
|
|
#ifdef IS_MPI |
388 |
|
|
allocate(nSkipsForAtom(nAtomsInRow), stat=alloc_stat) |
389 |
|
|
#else |
390 |
|
|
allocate(nSkipsForAtom(nLocal), stat=alloc_stat) |
391 |
|
|
#endif |
392 |
|
|
if (alloc_stat /= 0 ) then |
393 |
|
|
thisStat = -1 |
394 |
|
|
write(*,*) 'Could not allocate nSkipsForAtom array' |
395 |
|
|
return |
396 |
|
|
endif |
397 |
|
|
|
398 |
|
|
maxSkipsForAtom = 0 |
399 |
|
|
#ifdef IS_MPI |
400 |
|
|
do j = 1, nAtomsInRow |
401 |
|
|
#else |
402 |
gezelter |
2204 |
do j = 1, nLocal |
403 |
gezelter |
1608 |
#endif |
404 |
gezelter |
2204 |
nSkipsForAtom(j) = 0 |
405 |
gezelter |
1608 |
#ifdef IS_MPI |
406 |
gezelter |
2204 |
id1 = AtomRowToGlobal(j) |
407 |
gezelter |
1608 |
#else |
408 |
gezelter |
2204 |
id1 = j |
409 |
gezelter |
1608 |
#endif |
410 |
gezelter |
2204 |
do i = 1, nExcludes_Local |
411 |
|
|
if (excludesLocal(1,i) .eq. id1 ) then |
412 |
|
|
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
413 |
gezelter |
1608 |
|
414 |
gezelter |
2204 |
if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
415 |
|
|
maxSkipsForAtom = nSkipsForAtom(j) |
416 |
|
|
endif |
417 |
gezelter |
1608 |
endif |
418 |
gezelter |
2204 |
if (excludesLocal(2,i) .eq. id1 ) then |
419 |
|
|
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
420 |
gezelter |
1608 |
|
421 |
gezelter |
2204 |
if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
422 |
|
|
maxSkipsForAtom = nSkipsForAtom(j) |
423 |
|
|
endif |
424 |
gezelter |
1608 |
endif |
425 |
gezelter |
2204 |
end do |
426 |
|
|
enddo |
427 |
gezelter |
1608 |
|
428 |
|
|
#ifdef IS_MPI |
429 |
gezelter |
2204 |
allocate(skipsForAtom(nAtomsInRow, maxSkipsForAtom), stat=alloc_stat) |
430 |
gezelter |
1608 |
#else |
431 |
gezelter |
2204 |
allocate(skipsForAtom(nLocal, maxSkipsForAtom), stat=alloc_stat) |
432 |
gezelter |
1608 |
#endif |
433 |
gezelter |
2204 |
if (alloc_stat /= 0 ) then |
434 |
|
|
write(*,*) 'Could not allocate skipsForAtom array' |
435 |
|
|
return |
436 |
|
|
endif |
437 |
gezelter |
1608 |
|
438 |
|
|
#ifdef IS_MPI |
439 |
gezelter |
2204 |
do j = 1, nAtomsInRow |
440 |
gezelter |
1608 |
#else |
441 |
gezelter |
2204 |
do j = 1, nLocal |
442 |
gezelter |
1608 |
#endif |
443 |
gezelter |
2204 |
nSkipsForAtom(j) = 0 |
444 |
gezelter |
1608 |
#ifdef IS_MPI |
445 |
gezelter |
2204 |
id1 = AtomRowToGlobal(j) |
446 |
gezelter |
1608 |
#else |
447 |
gezelter |
2204 |
id1 = j |
448 |
gezelter |
1608 |
#endif |
449 |
gezelter |
2204 |
do i = 1, nExcludes_Local |
450 |
|
|
if (excludesLocal(1,i) .eq. id1 ) then |
451 |
|
|
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
452 |
|
|
! exclude lists have global ID's so this line is |
453 |
|
|
! the same in MPI and non-MPI |
454 |
|
|
id2 = excludesLocal(2,i) |
455 |
|
|
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
456 |
|
|
endif |
457 |
|
|
if (excludesLocal(2, i) .eq. id1 ) then |
458 |
|
|
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
459 |
|
|
! exclude lists have global ID's so this line is |
460 |
|
|
! the same in MPI and non-MPI |
461 |
|
|
id2 = excludesLocal(1,i) |
462 |
|
|
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
463 |
|
|
endif |
464 |
|
|
end do |
465 |
|
|
enddo |
466 |
|
|
|
467 |
|
|
do i = 1, nExcludes_Global |
468 |
|
|
excludesGlobal(i) = CexcludesGlobal(i) |
469 |
|
|
enddo |
470 |
|
|
|
471 |
|
|
do i = 1, nGlobal |
472 |
|
|
molMemberShipList(i) = CmolMembership(i) |
473 |
|
|
enddo |
474 |
|
|
|
475 |
chuckv |
2262 |
call createSimHasAtype(alloc_stat) |
476 |
|
|
if (alloc_stat /= 0) then |
477 |
|
|
status = -1 |
478 |
|
|
end if |
479 |
|
|
|
480 |
|
|
if (status == 0) simulation_setup_complete = .true. |
481 |
gezelter |
2204 |
|
482 |
|
|
end subroutine SimulationSetup |
483 |
|
|
|
484 |
|
|
subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
485 |
|
|
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
486 |
|
|
integer :: cBoxIsOrthorhombic |
487 |
gezelter |
2592 |
integer :: smallest, status |
488 |
gezelter |
2204 |
|
489 |
|
|
Hmat = cHmat |
490 |
|
|
HmatInv = cHmatInv |
491 |
|
|
if (cBoxIsOrthorhombic .eq. 0 ) then |
492 |
|
|
boxIsOrthorhombic = .false. |
493 |
|
|
else |
494 |
|
|
boxIsOrthorhombic = .true. |
495 |
gezelter |
1608 |
endif |
496 |
|
|
|
497 |
gezelter |
2592 |
call checkBox() |
498 |
|
|
return |
499 |
gezelter |
2204 |
end subroutine setBox |
500 |
gezelter |
1608 |
|
501 |
gezelter |
2592 |
subroutine checkBox() |
502 |
|
|
|
503 |
|
|
integer :: i |
504 |
|
|
real(kind=dp), dimension(3) :: hx, hy, hz, ax, ay, az, piped |
505 |
|
|
character(len = statusMsgSize) :: errMsg |
506 |
|
|
|
507 |
|
|
hx = Hmat(1,:) |
508 |
|
|
hy = Hmat(2,:) |
509 |
|
|
hz = Hmat(3,:) |
510 |
|
|
|
511 |
|
|
ax = cross_product(hy, hz) |
512 |
|
|
ay = cross_product(hx, hz) |
513 |
|
|
az = cross_product(hx, hy) |
514 |
|
|
|
515 |
|
|
ax = ax / length(ax) |
516 |
|
|
ay = ay / length(ay) |
517 |
|
|
az = az / length(az) |
518 |
|
|
|
519 |
|
|
piped(1) = abs(dot_product(ax, hx)) |
520 |
|
|
piped(2) = abs(dot_product(ay, hy)) |
521 |
|
|
piped(3) = abs(dot_product(az, hz)) |
522 |
|
|
|
523 |
|
|
do i = 1, 3 |
524 |
|
|
if ((0.5_dp * piped(i)).lt.DangerRcut) then |
525 |
|
|
write(errMsg, '(a94,f9.4,a1)') 'One of the dimensions of the Periodic ' & |
526 |
|
|
// 'Box is smaller than ' // newline // tab // & |
527 |
|
|
'the largest cutoff radius' // & |
528 |
|
|
' (rCut = ', DangerRcut, ')' |
529 |
|
|
call handleError("checkBox", errMsg) |
530 |
|
|
end if |
531 |
|
|
enddo |
532 |
|
|
return |
533 |
|
|
end subroutine checkBox |
534 |
|
|
|
535 |
gezelter |
2204 |
function SimUsesPBC() result(doesit) |
536 |
|
|
logical :: doesit |
537 |
|
|
doesit = thisSim%SIM_uses_PBC |
538 |
|
|
end function SimUsesPBC |
539 |
gezelter |
1608 |
|
540 |
gezelter |
2204 |
function SimUsesDirectionalAtoms() result(doesit) |
541 |
|
|
logical :: doesit |
542 |
chrisfen |
2220 |
doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_Sticky .or. & |
543 |
|
|
thisSim%SIM_uses_StickyPower .or. & |
544 |
gezelter |
2204 |
thisSim%SIM_uses_GayBerne .or. thisSim%SIM_uses_Shapes |
545 |
|
|
end function SimUsesDirectionalAtoms |
546 |
gezelter |
1608 |
|
547 |
gezelter |
2204 |
function SimUsesLennardJones() result(doesit) |
548 |
|
|
logical :: doesit |
549 |
|
|
doesit = thisSim%SIM_uses_LennardJones |
550 |
|
|
end function SimUsesLennardJones |
551 |
gezelter |
1633 |
|
552 |
gezelter |
2204 |
function SimUsesElectrostatics() result(doesit) |
553 |
|
|
logical :: doesit |
554 |
|
|
doesit = thisSim%SIM_uses_Electrostatics |
555 |
|
|
end function SimUsesElectrostatics |
556 |
gezelter |
1608 |
|
557 |
gezelter |
2204 |
function SimUsesCharges() result(doesit) |
558 |
|
|
logical :: doesit |
559 |
|
|
doesit = thisSim%SIM_uses_Charges |
560 |
|
|
end function SimUsesCharges |
561 |
gezelter |
1608 |
|
562 |
gezelter |
2204 |
function SimUsesDipoles() result(doesit) |
563 |
|
|
logical :: doesit |
564 |
|
|
doesit = thisSim%SIM_uses_Dipoles |
565 |
|
|
end function SimUsesDipoles |
566 |
gezelter |
1608 |
|
567 |
gezelter |
2204 |
function SimUsesSticky() result(doesit) |
568 |
|
|
logical :: doesit |
569 |
|
|
doesit = thisSim%SIM_uses_Sticky |
570 |
|
|
end function SimUsesSticky |
571 |
gezelter |
1608 |
|
572 |
chrisfen |
2220 |
function SimUsesStickyPower() result(doesit) |
573 |
|
|
logical :: doesit |
574 |
|
|
doesit = thisSim%SIM_uses_StickyPower |
575 |
|
|
end function SimUsesStickyPower |
576 |
|
|
|
577 |
gezelter |
2204 |
function SimUsesGayBerne() result(doesit) |
578 |
|
|
logical :: doesit |
579 |
|
|
doesit = thisSim%SIM_uses_GayBerne |
580 |
|
|
end function SimUsesGayBerne |
581 |
gezelter |
1608 |
|
582 |
gezelter |
2204 |
function SimUsesEAM() result(doesit) |
583 |
|
|
logical :: doesit |
584 |
|
|
doesit = thisSim%SIM_uses_EAM |
585 |
|
|
end function SimUsesEAM |
586 |
gezelter |
1633 |
|
587 |
chuckv |
2432 |
|
588 |
|
|
function SimUsesSC() result(doesit) |
589 |
|
|
logical :: doesit |
590 |
|
|
doesit = thisSim%SIM_uses_SC |
591 |
|
|
end function SimUsesSC |
592 |
|
|
|
593 |
|
|
function SimUsesMEAM() result(doesit) |
594 |
|
|
logical :: doesit |
595 |
|
|
doesit = thisSim%SIM_uses_MEAM |
596 |
|
|
end function SimUsesMEAM |
597 |
|
|
|
598 |
|
|
|
599 |
gezelter |
2204 |
function SimUsesShapes() result(doesit) |
600 |
|
|
logical :: doesit |
601 |
|
|
doesit = thisSim%SIM_uses_Shapes |
602 |
|
|
end function SimUsesShapes |
603 |
gezelter |
1633 |
|
604 |
gezelter |
2204 |
function SimUsesFLARB() result(doesit) |
605 |
|
|
logical :: doesit |
606 |
|
|
doesit = thisSim%SIM_uses_FLARB |
607 |
|
|
end function SimUsesFLARB |
608 |
gezelter |
1608 |
|
609 |
gezelter |
2204 |
function SimUsesRF() result(doesit) |
610 |
|
|
logical :: doesit |
611 |
|
|
doesit = thisSim%SIM_uses_RF |
612 |
|
|
end function SimUsesRF |
613 |
gezelter |
1608 |
|
614 |
chrisfen |
2418 |
function SimUsesSF() result(doesit) |
615 |
chrisfen |
2402 |
logical :: doesit |
616 |
chrisfen |
2418 |
doesit = thisSim%SIM_uses_SF |
617 |
|
|
end function SimUsesSF |
618 |
chrisfen |
2402 |
|
619 |
chrisfen |
2917 |
function SimUsesSP() result(doesit) |
620 |
|
|
logical :: doesit |
621 |
|
|
doesit = thisSim%SIM_uses_SP |
622 |
|
|
end function SimUsesSP |
623 |
|
|
|
624 |
|
|
function SimUsesBoxDipole() result(doesit) |
625 |
|
|
logical :: doesit |
626 |
|
|
doesit = thisSim%SIM_uses_BoxDipole |
627 |
|
|
end function SimUsesBoxDipole |
628 |
|
|
|
629 |
gezelter |
2204 |
function SimRequiresPrepairCalc() result(doesit) |
630 |
|
|
logical :: doesit |
631 |
chuckv |
2432 |
doesit = thisSim%SIM_uses_EAM .or. thisSim%SIM_uses_SC & |
632 |
|
|
.or. thisSim%SIM_uses_MEAM |
633 |
gezelter |
2204 |
end function SimRequiresPrepairCalc |
634 |
chrisfen |
2390 |
|
635 |
gezelter |
2204 |
function SimRequiresPostpairCalc() result(doesit) |
636 |
|
|
logical :: doesit |
637 |
chrisfen |
2917 |
doesit = thisSim%SIM_uses_RF .or. thisSim%SIM_uses_SF & |
638 |
|
|
.or. thisSim%SIM_uses_SP .or. thisSim%SIM_uses_BoxDipole |
639 |
gezelter |
2204 |
end function SimRequiresPostpairCalc |
640 |
|
|
|
641 |
gezelter |
2274 |
! Function returns true if the simulation has this atype |
642 |
chuckv |
2262 |
function SimHasAtype(thisAtype) result(doesit) |
643 |
|
|
logical :: doesit |
644 |
|
|
integer :: thisAtype |
645 |
|
|
doesit = .false. |
646 |
|
|
if(.not.allocated(SimHasAtypeMap)) return |
647 |
|
|
|
648 |
|
|
doesit = SimHasAtypeMap(thisAtype) |
649 |
|
|
|
650 |
|
|
end function SimHasAtype |
651 |
|
|
|
652 |
|
|
subroutine createSimHasAtype(status) |
653 |
|
|
integer, intent(out) :: status |
654 |
|
|
integer :: alloc_stat |
655 |
|
|
integer :: me_i |
656 |
|
|
integer :: mpiErrors |
657 |
|
|
integer :: nAtypes |
658 |
|
|
status = 0 |
659 |
|
|
|
660 |
|
|
nAtypes = getSize(atypes) |
661 |
|
|
! Setup logical map for atypes in simulation |
662 |
|
|
if (.not.allocated(SimHasAtypeMap)) then |
663 |
|
|
allocate(SimHasAtypeMap(nAtypes),stat=alloc_stat) |
664 |
|
|
if (alloc_stat /= 0 ) then |
665 |
|
|
status = -1 |
666 |
|
|
return |
667 |
|
|
end if |
668 |
|
|
SimHasAtypeMap = .false. |
669 |
|
|
end if |
670 |
chuckv |
2329 |
|
671 |
gezelter |
2274 |
! Loop through the local atoms and grab the atypes present |
672 |
chuckv |
2262 |
do me_i = 1,nLocal |
673 |
|
|
SimHasAtypeMap(atid(me_i)) = .true. |
674 |
|
|
end do |
675 |
gezelter |
2274 |
! For MPI, we need to know all possible atypes present in |
676 |
|
|
! simulation on all processors. Use LOR operation to set map. |
677 |
chuckv |
2262 |
#ifdef IS_MPI |
678 |
chuckv |
2329 |
if (.not.allocated(SimHasAtypeMapTemp)) then |
679 |
|
|
allocate(SimHasAtypeMapTemp(nAtypes),stat=alloc_stat) |
680 |
|
|
if (alloc_stat /= 0 ) then |
681 |
|
|
status = -1 |
682 |
|
|
return |
683 |
|
|
end if |
684 |
|
|
end if |
685 |
|
|
call mpi_allreduce(SimHasAtypeMap, SimHasAtypeMaptemp, nAtypes, & |
686 |
gezelter |
2274 |
mpi_logical, MPI_LOR, mpi_comm_world, mpiErrors) |
687 |
chuckv |
2329 |
simHasAtypeMap = simHasAtypeMapTemp |
688 |
|
|
deallocate(simHasAtypeMapTemp) |
689 |
gezelter |
2274 |
#endif |
690 |
chuckv |
2262 |
end subroutine createSimHasAtype |
691 |
gezelter |
2274 |
|
692 |
chuckv |
2262 |
subroutine InitializeSimGlobals(thisStat) |
693 |
gezelter |
2204 |
integer, intent(out) :: thisStat |
694 |
|
|
integer :: alloc_stat |
695 |
|
|
|
696 |
|
|
thisStat = 0 |
697 |
|
|
|
698 |
|
|
call FreeSimGlobals() |
699 |
|
|
|
700 |
|
|
allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
701 |
|
|
if (alloc_stat /= 0 ) then |
702 |
|
|
thisStat = -1 |
703 |
|
|
return |
704 |
|
|
endif |
705 |
|
|
|
706 |
|
|
allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
707 |
|
|
if (alloc_stat /= 0 ) then |
708 |
|
|
thisStat = -1 |
709 |
|
|
return |
710 |
|
|
endif |
711 |
|
|
|
712 |
|
|
allocate(molMembershipList(nGlobal), stat=alloc_stat) |
713 |
|
|
if (alloc_stat /= 0 ) then |
714 |
|
|
thisStat = -1 |
715 |
|
|
return |
716 |
|
|
endif |
717 |
|
|
|
718 |
|
|
end subroutine InitializeSimGlobals |
719 |
|
|
|
720 |
|
|
subroutine FreeSimGlobals() |
721 |
|
|
|
722 |
|
|
!We free in the opposite order in which we allocate in. |
723 |
|
|
|
724 |
|
|
if (allocated(skipsForAtom)) deallocate(skipsForAtom) |
725 |
|
|
if (allocated(nSkipsForAtom)) deallocate(nSkipsForAtom) |
726 |
|
|
if (allocated(mfactLocal)) deallocate(mfactLocal) |
727 |
|
|
if (allocated(mfactCol)) deallocate(mfactCol) |
728 |
|
|
if (allocated(mfactRow)) deallocate(mfactRow) |
729 |
|
|
if (allocated(groupListCol)) deallocate(groupListCol) |
730 |
|
|
if (allocated(groupListRow)) deallocate(groupListRow) |
731 |
|
|
if (allocated(groupStartCol)) deallocate(groupStartCol) |
732 |
|
|
if (allocated(groupStartRow)) deallocate(groupStartRow) |
733 |
|
|
if (allocated(molMembershipList)) deallocate(molMembershipList) |
734 |
|
|
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
735 |
|
|
if (allocated(excludesLocal)) deallocate(excludesLocal) |
736 |
|
|
|
737 |
|
|
end subroutine FreeSimGlobals |
738 |
|
|
|
739 |
|
|
pure function getNlocal() result(n) |
740 |
|
|
integer :: n |
741 |
|
|
n = nLocal |
742 |
|
|
end function getNlocal |
743 |
|
|
|
744 |
gezelter |
2592 |
subroutine setHmatDangerousRcutValue(dangerWillRobinson) |
745 |
|
|
real(kind=dp), intent(in) :: dangerWillRobinson |
746 |
|
|
DangerRcut = dangerWillRobinson |
747 |
chuckv |
2262 |
|
748 |
gezelter |
2592 |
call checkBox() |
749 |
chuckv |
2262 |
|
750 |
gezelter |
2592 |
return |
751 |
|
|
end subroutine setHmatDangerousRcutValue |
752 |
chuckv |
2262 |
|
753 |
|
|
|
754 |
gezelter |
2592 |
|
755 |
gezelter |
2204 |
end module simulation |