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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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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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#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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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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> |
|
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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 :: getDielect |
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public :: SimUsesPBC |
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public :: SimUsesLJ |
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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 :: SimUsesRF |
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public :: SimUsesGB |
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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 :: SimRequiresPrepairCalc |
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public :: SimRequiresPostpairCalc |
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public :: SimUsesDirectionalAtoms |
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|
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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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|
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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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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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> |
|
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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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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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> |
|
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#endif |
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|
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#ifdef IS_MPI |
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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 |
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|
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do i = 1, nGroupsInRow |
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|
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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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< |
|
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> |
|
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if (allocated(mfactLocal)) then |
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deallocate(mfactLocal) |
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end if |
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mfactRow(i) = Cmfact(i) |
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mfactCol(i) = Cmfact(i) |
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end do |
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> |
|
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#endif |
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|
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|
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! We build the local atid's for both mpi and nonmpi |
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! We build the local atid's for both mpi and nonmpi |
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do i = 1, nLocal |
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< |
|
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> |
|
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me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
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atid(i) = me |
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|
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> |
|
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enddo |
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|
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do i = 1, nExcludes_Local |
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#ifdef IS_MPI |
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do j = 1, nAtomsInRow |
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#else |
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do j = 1, nLocal |
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> |
do j = 1, nLocal |
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#endif |
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< |
nSkipsForAtom(j) = 0 |
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< |
#ifdef IS_MPI |
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id1 = AtomRowToGlobal(j) |
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< |
#else |
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< |
id1 = j |
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> |
nSkipsForAtom(j) = 0 |
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> |
#ifdef IS_MPI |
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> |
id1 = AtomRowToGlobal(j) |
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> |
#else |
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> |
id1 = j |
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#endif |
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< |
do i = 1, nExcludes_Local |
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< |
if (excludesLocal(1,i) .eq. id1 ) then |
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< |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
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> |
do i = 1, nExcludes_Local |
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> |
if (excludesLocal(1,i) .eq. id1 ) then |
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> |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
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|
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< |
if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
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maxSkipsForAtom = nSkipsForAtom(j) |
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> |
if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
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maxSkipsForAtom = nSkipsForAtom(j) |
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endif |
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endif |
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endif |
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if (excludesLocal(2,i) .eq. id1 ) then |
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nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
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> |
if (excludesLocal(2,i) .eq. id1 ) then |
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nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
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|
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if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
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maxSkipsForAtom = nSkipsForAtom(j) |
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> |
if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
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maxSkipsForAtom = nSkipsForAtom(j) |
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endif |
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endif |
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endif |
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end do |
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enddo |
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> |
end do |
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enddo |
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|
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#ifdef IS_MPI |
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< |
allocate(skipsForAtom(nAtomsInRow, maxSkipsForAtom), stat=alloc_stat) |
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> |
allocate(skipsForAtom(nAtomsInRow, maxSkipsForAtom), stat=alloc_stat) |
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#else |
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< |
allocate(skipsForAtom(nLocal, maxSkipsForAtom), stat=alloc_stat) |
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> |
allocate(skipsForAtom(nLocal, maxSkipsForAtom), stat=alloc_stat) |
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#endif |
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< |
if (alloc_stat /= 0 ) then |
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< |
write(*,*) 'Could not allocate skipsForAtom array' |
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< |
return |
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< |
endif |
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> |
if (alloc_stat /= 0 ) then |
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write(*,*) 'Could not allocate skipsForAtom array' |
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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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< |
do j = 1, nAtomsInRow |
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> |
do j = 1, nAtomsInRow |
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#else |
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< |
do j = 1, nLocal |
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> |
do j = 1, nLocal |
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#endif |
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< |
nSkipsForAtom(j) = 0 |
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> |
nSkipsForAtom(j) = 0 |
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#ifdef IS_MPI |
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< |
id1 = AtomRowToGlobal(j) |
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> |
id1 = AtomRowToGlobal(j) |
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#else |
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< |
id1 = j |
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> |
id1 = j |
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#endif |
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< |
do i = 1, nExcludes_Local |
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< |
if (excludesLocal(1,i) .eq. id1 ) then |
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< |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
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< |
! exclude lists have global ID's so this line is |
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< |
! the same in MPI and non-MPI |
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< |
id2 = excludesLocal(2,i) |
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< |
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
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< |
endif |
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< |
if (excludesLocal(2, i) .eq. id1 ) then |
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< |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
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< |
! exclude lists have global ID's so this line is |
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< |
! the same in MPI and non-MPI |
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< |
id2 = excludesLocal(1,i) |
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< |
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
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< |
endif |
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< |
end do |
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< |
enddo |
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< |
|
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< |
do i = 1, nExcludes_Global |
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< |
excludesGlobal(i) = CexcludesGlobal(i) |
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< |
enddo |
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> |
do i = 1, nExcludes_Local |
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> |
if (excludesLocal(1,i) .eq. id1 ) then |
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> |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
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> |
! exclude lists have global ID's so this line is |
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> |
! the same in MPI and non-MPI |
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> |
id2 = excludesLocal(2,i) |
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> |
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
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> |
endif |
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> |
if (excludesLocal(2, i) .eq. id1 ) then |
| 457 |
> |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
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> |
! exclude lists have global ID's so this line is |
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> |
! the same in MPI and non-MPI |
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> |
id2 = excludesLocal(1,i) |
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> |
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
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> |
endif |
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> |
end do |
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> |
enddo |
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|
| 466 |
< |
do i = 1, nGlobal |
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< |
molMemberShipList(i) = CmolMembership(i) |
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< |
enddo |
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< |
|
| 413 |
< |
if (status == 0) simulation_setup_complete = .true. |
| 414 |
< |
|
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< |
end subroutine SimulationSetup |
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< |
|
| 417 |
< |
subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
| 418 |
< |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
| 419 |
< |
integer :: cBoxIsOrthorhombic |
| 420 |
< |
integer :: smallest, status, i |
| 421 |
< |
|
| 422 |
< |
Hmat = cHmat |
| 423 |
< |
HmatInv = cHmatInv |
| 424 |
< |
if (cBoxIsOrthorhombic .eq. 0 ) then |
| 425 |
< |
boxIsOrthorhombic = .false. |
| 426 |
< |
else |
| 427 |
< |
boxIsOrthorhombic = .true. |
| 428 |
< |
endif |
| 429 |
< |
|
| 430 |
< |
return |
| 431 |
< |
end subroutine setBox |
| 466 |
> |
do i = 1, nExcludes_Global |
| 467 |
> |
excludesGlobal(i) = CexcludesGlobal(i) |
| 468 |
> |
enddo |
| 469 |
|
|
| 470 |
< |
function getDielect() result(dielect) |
| 471 |
< |
real( kind = dp ) :: dielect |
| 472 |
< |
dielect = thisSim%dielect |
| 436 |
< |
end function getDielect |
| 437 |
< |
|
| 438 |
< |
function SimUsesPBC() result(doesit) |
| 439 |
< |
logical :: doesit |
| 440 |
< |
doesit = thisSim%SIM_uses_PBC |
| 441 |
< |
end function SimUsesPBC |
| 470 |
> |
do i = 1, nGlobal |
| 471 |
> |
molMemberShipList(i) = CmolMembership(i) |
| 472 |
> |
enddo |
| 473 |
|
|
| 474 |
< |
function SimUsesLJ() result(doesit) |
| 475 |
< |
logical :: doesit |
| 476 |
< |
doesit = thisSim%SIM_uses_LJ |
| 477 |
< |
end function SimUsesLJ |
| 474 |
> |
call createSimHasAtype(alloc_stat) |
| 475 |
> |
if (alloc_stat /= 0) then |
| 476 |
> |
status = -1 |
| 477 |
> |
end if |
| 478 |
> |
|
| 479 |
> |
if (status == 0) simulation_setup_complete = .true. |
| 480 |
|
|
| 481 |
< |
function SimUsesSticky() result(doesit) |
| 449 |
< |
logical :: doesit |
| 450 |
< |
doesit = thisSim%SIM_uses_sticky |
| 451 |
< |
end function SimUsesSticky |
| 481 |
> |
end subroutine SimulationSetup |
| 482 |
|
|
| 483 |
< |
function SimUsesCharges() result(doesit) |
| 484 |
< |
logical :: doesit |
| 485 |
< |
doesit = thisSim%SIM_uses_charges |
| 486 |
< |
end function SimUsesCharges |
| 483 |
> |
subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
| 484 |
> |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
| 485 |
> |
integer :: cBoxIsOrthorhombic |
| 486 |
> |
integer :: smallest, status |
| 487 |
|
|
| 488 |
< |
function SimUsesDipoles() result(doesit) |
| 489 |
< |
logical :: doesit |
| 490 |
< |
doesit = thisSim%SIM_uses_dipoles |
| 491 |
< |
end function SimUsesDipoles |
| 488 |
> |
Hmat = cHmat |
| 489 |
> |
HmatInv = cHmatInv |
| 490 |
> |
if (cBoxIsOrthorhombic .eq. 0 ) then |
| 491 |
> |
boxIsOrthorhombic = .false. |
| 492 |
> |
else |
| 493 |
> |
boxIsOrthorhombic = .true. |
| 494 |
> |
endif |
| 495 |
|
|
| 496 |
< |
function SimUsesRF() result(doesit) |
| 497 |
< |
logical :: doesit |
| 498 |
< |
doesit = thisSim%SIM_uses_RF |
| 466 |
< |
end function SimUsesRF |
| 496 |
> |
call checkBox() |
| 497 |
> |
return |
| 498 |
> |
end subroutine setBox |
| 499 |
|
|
| 500 |
< |
function SimUsesGB() result(doesit) |
| 469 |
< |
logical :: doesit |
| 470 |
< |
doesit = thisSim%SIM_uses_GB |
| 471 |
< |
end function SimUsesGB |
| 500 |
> |
subroutine checkBox() |
| 501 |
|
|
| 502 |
< |
function SimUsesEAM() result(doesit) |
| 503 |
< |
logical :: doesit |
| 504 |
< |
doesit = thisSim%SIM_uses_EAM |
| 476 |
< |
end function SimUsesEAM |
| 502 |
> |
integer :: i |
| 503 |
> |
real(kind=dp), dimension(3) :: hx, hy, hz, ax, ay, az, piped |
| 504 |
> |
character(len = statusMsgSize) :: errMsg |
| 505 |
|
|
| 506 |
< |
function SimUsesDirectionalAtoms() result(doesit) |
| 507 |
< |
logical :: doesit |
| 508 |
< |
doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
| 481 |
< |
thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF |
| 482 |
< |
end function SimUsesDirectionalAtoms |
| 506 |
> |
hx = Hmat(1,:) |
| 507 |
> |
hy = Hmat(2,:) |
| 508 |
> |
hz = Hmat(3,:) |
| 509 |
|
|
| 510 |
< |
function SimRequiresPrepairCalc() result(doesit) |
| 511 |
< |
logical :: doesit |
| 512 |
< |
doesit = thisSim%SIM_uses_EAM |
| 487 |
< |
end function SimRequiresPrepairCalc |
| 510 |
> |
ax = cross_product(hy, hz) |
| 511 |
> |
ay = cross_product(hx, hz) |
| 512 |
> |
az = cross_product(hx, hy) |
| 513 |
|
|
| 514 |
< |
function SimRequiresPostpairCalc() result(doesit) |
| 515 |
< |
logical :: doesit |
| 516 |
< |
doesit = thisSim%SIM_uses_RF |
| 492 |
< |
end function SimRequiresPostpairCalc |
| 493 |
< |
|
| 494 |
< |
subroutine InitializeSimGlobals(thisStat) |
| 495 |
< |
integer, intent(out) :: thisStat |
| 496 |
< |
integer :: alloc_stat |
| 497 |
< |
|
| 498 |
< |
thisStat = 0 |
| 499 |
< |
|
| 500 |
< |
call FreeSimGlobals() |
| 501 |
< |
|
| 502 |
< |
allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
| 503 |
< |
if (alloc_stat /= 0 ) then |
| 504 |
< |
thisStat = -1 |
| 505 |
< |
return |
| 506 |
< |
endif |
| 507 |
< |
|
| 508 |
< |
allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
| 509 |
< |
if (alloc_stat /= 0 ) then |
| 510 |
< |
thisStat = -1 |
| 511 |
< |
return |
| 512 |
< |
endif |
| 514 |
> |
ax = ax / length(ax) |
| 515 |
> |
ay = ay / length(ay) |
| 516 |
> |
az = az / length(az) |
| 517 |
|
|
| 518 |
< |
allocate(molMembershipList(nGlobal), stat=alloc_stat) |
| 519 |
< |
if (alloc_stat /= 0 ) then |
| 520 |
< |
thisStat = -1 |
| 521 |
< |
return |
| 522 |
< |
endif |
| 523 |
< |
|
| 524 |
< |
end subroutine InitializeSimGlobals |
| 525 |
< |
|
| 526 |
< |
subroutine FreeSimGlobals() |
| 527 |
< |
|
| 528 |
< |
!We free in the opposite order in which we allocate in. |
| 518 |
> |
piped(1) = abs(dot_product(ax, hx)) |
| 519 |
> |
piped(2) = abs(dot_product(ay, hy)) |
| 520 |
> |
piped(3) = abs(dot_product(az, hz)) |
| 521 |
> |
|
| 522 |
> |
do i = 1, 3 |
| 523 |
> |
if ((0.5_dp * piped(i)).lt.DangerRcut) then |
| 524 |
> |
write(errMsg, '(a94,f9.4,a1)') 'One of the dimensions of the Periodic ' & |
| 525 |
> |
// 'Box is smaller than ' // newline // tab // & |
| 526 |
> |
'the largest cutoff radius' // & |
| 527 |
> |
' (rCut = ', DangerRcut, ')' |
| 528 |
> |
call handleError("checkBox", errMsg) |
| 529 |
> |
end if |
| 530 |
> |
enddo |
| 531 |
> |
return |
| 532 |
> |
end subroutine checkBox |
| 533 |
|
|
| 534 |
< |
if (allocated(skipsForAtom)) deallocate(skipsForAtom) |
| 535 |
< |
if (allocated(nSkipsForAtom)) deallocate(nSkipsForAtom) |
| 536 |
< |
if (allocated(mfactLocal)) deallocate(mfactLocal) |
| 537 |
< |
if (allocated(mfactCol)) deallocate(mfactCol) |
| 530 |
< |
if (allocated(mfactRow)) deallocate(mfactRow) |
| 531 |
< |
if (allocated(groupListCol)) deallocate(groupListCol) |
| 532 |
< |
if (allocated(groupListRow)) deallocate(groupListRow) |
| 533 |
< |
if (allocated(groupStartCol)) deallocate(groupStartCol) |
| 534 |
< |
if (allocated(groupStartRow)) deallocate(groupStartRow) |
| 535 |
< |
if (allocated(molMembershipList)) deallocate(molMembershipList) |
| 536 |
< |
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
| 537 |
< |
if (allocated(excludesLocal)) deallocate(excludesLocal) |
| 538 |
< |
|
| 539 |
< |
end subroutine FreeSimGlobals |
| 540 |
< |
|
| 541 |
< |
pure function getNlocal() result(n) |
| 542 |
< |
integer :: n |
| 543 |
< |
n = nLocal |
| 544 |
< |
end function getNlocal |
| 545 |
< |
|
| 546 |
< |
|
| 547 |
< |
end module simulation |
| 534 |
> |
function getDielect() result(dielect) |
| 535 |
> |
real( kind = dp ) :: dielect |
| 536 |
> |
dielect = thisSim%dielect |
| 537 |
> |
end function getDielect |
| 538 |
|
|
| 539 |
+ |
function SimUsesPBC() result(doesit) |
| 540 |
+ |
logical :: doesit |
| 541 |
+ |
doesit = thisSim%SIM_uses_PBC |
| 542 |
+ |
end function SimUsesPBC |
| 543 |
|
|
| 544 |
< |
subroutine setFortranSim(setThisSim, CnGlobal, CnLocal, c_idents, & |
| 545 |
< |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
| 546 |
< |
CmolMembership, Cmfact, CnGroups, CglobalGroupMembership, & |
| 547 |
< |
status) |
| 548 |
< |
use definitions, ONLY : dp |
| 549 |
< |
use simulation |
| 556 |
< |
|
| 557 |
< |
type (simtype) :: setThisSim |
| 558 |
< |
integer, intent(inout) :: CnGlobal, CnLocal |
| 559 |
< |
integer, dimension(CnLocal),intent(inout) :: c_idents |
| 544 |
> |
function SimUsesDirectionalAtoms() result(doesit) |
| 545 |
> |
logical :: doesit |
| 546 |
> |
doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_Sticky .or. & |
| 547 |
> |
thisSim%SIM_uses_StickyPower .or. & |
| 548 |
> |
thisSim%SIM_uses_GayBerne .or. thisSim%SIM_uses_Shapes |
| 549 |
> |
end function SimUsesDirectionalAtoms |
| 550 |
|
|
| 551 |
< |
integer :: CnLocalExcludes |
| 552 |
< |
integer, dimension(2,CnLocalExcludes), intent(inout) :: CexcludesLocal |
| 553 |
< |
integer :: CnGlobalExcludes |
| 554 |
< |
integer, dimension(CnGlobalExcludes), intent(inout) :: CexcludesGlobal |
| 555 |
< |
integer, dimension(CnGlobal),intent(inout) :: CmolMembership |
| 556 |
< |
!! Result status, success = 0, status = -1 |
| 557 |
< |
integer, intent(inout) :: status |
| 558 |
< |
|
| 559 |
< |
!! mass factors used for molecular cutoffs |
| 560 |
< |
real ( kind = dp ), dimension(CnLocal) :: Cmfact |
| 561 |
< |
integer, intent(in):: CnGroups |
| 562 |
< |
integer, dimension(CnGlobal), intent(inout):: CglobalGroupMembership |
| 563 |
< |
|
| 564 |
< |
call SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
| 565 |
< |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
| 566 |
< |
CmolMembership, Cmfact, CnGroups, CglobalGroupMembership, & |
| 567 |
< |
status) |
| 568 |
< |
end subroutine setFortranSim |
| 569 |
< |
|
| 570 |
< |
subroutine setFortranBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
| 571 |
< |
use simulation, only : setBox |
| 572 |
< |
use definitions, ONLY : dp |
| 573 |
< |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
| 574 |
< |
integer :: cBoxIsOrthorhombic |
| 575 |
< |
|
| 576 |
< |
call setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
| 577 |
< |
|
| 578 |
< |
end subroutine setFortranBox |
| 551 |
> |
function SimUsesLennardJones() result(doesit) |
| 552 |
> |
logical :: doesit |
| 553 |
> |
doesit = thisSim%SIM_uses_LennardJones |
| 554 |
> |
end function SimUsesLennardJones |
| 555 |
> |
|
| 556 |
> |
function SimUsesElectrostatics() result(doesit) |
| 557 |
> |
logical :: doesit |
| 558 |
> |
doesit = thisSim%SIM_uses_Electrostatics |
| 559 |
> |
end function SimUsesElectrostatics |
| 560 |
> |
|
| 561 |
> |
function SimUsesCharges() result(doesit) |
| 562 |
> |
logical :: doesit |
| 563 |
> |
doesit = thisSim%SIM_uses_Charges |
| 564 |
> |
end function SimUsesCharges |
| 565 |
> |
|
| 566 |
> |
function SimUsesDipoles() result(doesit) |
| 567 |
> |
logical :: doesit |
| 568 |
> |
doesit = thisSim%SIM_uses_Dipoles |
| 569 |
> |
end function SimUsesDipoles |
| 570 |
> |
|
| 571 |
> |
function SimUsesSticky() result(doesit) |
| 572 |
> |
logical :: doesit |
| 573 |
> |
doesit = thisSim%SIM_uses_Sticky |
| 574 |
> |
end function SimUsesSticky |
| 575 |
> |
|
| 576 |
> |
function SimUsesStickyPower() result(doesit) |
| 577 |
> |
logical :: doesit |
| 578 |
> |
doesit = thisSim%SIM_uses_StickyPower |
| 579 |
> |
end function SimUsesStickyPower |
| 580 |
> |
|
| 581 |
> |
function SimUsesGayBerne() result(doesit) |
| 582 |
> |
logical :: doesit |
| 583 |
> |
doesit = thisSim%SIM_uses_GayBerne |
| 584 |
> |
end function SimUsesGayBerne |
| 585 |
> |
|
| 586 |
> |
function SimUsesEAM() result(doesit) |
| 587 |
> |
logical :: doesit |
| 588 |
> |
doesit = thisSim%SIM_uses_EAM |
| 589 |
> |
end function SimUsesEAM |
| 590 |
> |
|
| 591 |
> |
|
| 592 |
> |
function SimUsesSC() result(doesit) |
| 593 |
> |
logical :: doesit |
| 594 |
> |
doesit = thisSim%SIM_uses_SC |
| 595 |
> |
end function SimUsesSC |
| 596 |
> |
|
| 597 |
> |
function SimUsesMEAM() result(doesit) |
| 598 |
> |
logical :: doesit |
| 599 |
> |
doesit = thisSim%SIM_uses_MEAM |
| 600 |
> |
end function SimUsesMEAM |
| 601 |
> |
|
| 602 |
> |
|
| 603 |
> |
function SimUsesShapes() result(doesit) |
| 604 |
> |
logical :: doesit |
| 605 |
> |
doesit = thisSim%SIM_uses_Shapes |
| 606 |
> |
end function SimUsesShapes |
| 607 |
> |
|
| 608 |
> |
function SimUsesFLARB() result(doesit) |
| 609 |
> |
logical :: doesit |
| 610 |
> |
doesit = thisSim%SIM_uses_FLARB |
| 611 |
> |
end function SimUsesFLARB |
| 612 |
> |
|
| 613 |
> |
function SimUsesRF() result(doesit) |
| 614 |
> |
logical :: doesit |
| 615 |
> |
doesit = thisSim%SIM_uses_RF |
| 616 |
> |
end function SimUsesRF |
| 617 |
> |
|
| 618 |
> |
function SimUsesSF() result(doesit) |
| 619 |
> |
logical :: doesit |
| 620 |
> |
doesit = thisSim%SIM_uses_SF |
| 621 |
> |
end function SimUsesSF |
| 622 |
> |
|
| 623 |
> |
function SimRequiresPrepairCalc() result(doesit) |
| 624 |
> |
logical :: doesit |
| 625 |
> |
doesit = thisSim%SIM_uses_EAM .or. thisSim%SIM_uses_SC & |
| 626 |
> |
.or. thisSim%SIM_uses_MEAM |
| 627 |
> |
end function SimRequiresPrepairCalc |
| 628 |
> |
|
| 629 |
> |
function SimRequiresPostpairCalc() result(doesit) |
| 630 |
> |
logical :: doesit |
| 631 |
> |
doesit = thisSim%SIM_uses_RF .or. thisSim%SIM_uses_SF |
| 632 |
> |
end function SimRequiresPostpairCalc |
| 633 |
> |
|
| 634 |
> |
! Function returns true if the simulation has this atype |
| 635 |
> |
function SimHasAtype(thisAtype) result(doesit) |
| 636 |
> |
logical :: doesit |
| 637 |
> |
integer :: thisAtype |
| 638 |
> |
doesit = .false. |
| 639 |
> |
if(.not.allocated(SimHasAtypeMap)) return |
| 640 |
> |
|
| 641 |
> |
doesit = SimHasAtypeMap(thisAtype) |
| 642 |
> |
|
| 643 |
> |
end function SimHasAtype |
| 644 |
> |
|
| 645 |
> |
subroutine createSimHasAtype(status) |
| 646 |
> |
integer, intent(out) :: status |
| 647 |
> |
integer :: alloc_stat |
| 648 |
> |
integer :: me_i |
| 649 |
> |
integer :: mpiErrors |
| 650 |
> |
integer :: nAtypes |
| 651 |
> |
status = 0 |
| 652 |
> |
|
| 653 |
> |
nAtypes = getSize(atypes) |
| 654 |
> |
! Setup logical map for atypes in simulation |
| 655 |
> |
if (.not.allocated(SimHasAtypeMap)) then |
| 656 |
> |
allocate(SimHasAtypeMap(nAtypes),stat=alloc_stat) |
| 657 |
> |
if (alloc_stat /= 0 ) then |
| 658 |
> |
status = -1 |
| 659 |
> |
return |
| 660 |
> |
end if |
| 661 |
> |
SimHasAtypeMap = .false. |
| 662 |
> |
end if |
| 663 |
> |
|
| 664 |
> |
! Loop through the local atoms and grab the atypes present |
| 665 |
> |
do me_i = 1,nLocal |
| 666 |
> |
SimHasAtypeMap(atid(me_i)) = .true. |
| 667 |
> |
end do |
| 668 |
> |
! For MPI, we need to know all possible atypes present in |
| 669 |
> |
! simulation on all processors. Use LOR operation to set map. |
| 670 |
> |
#ifdef IS_MPI |
| 671 |
> |
if (.not.allocated(SimHasAtypeMapTemp)) then |
| 672 |
> |
allocate(SimHasAtypeMapTemp(nAtypes),stat=alloc_stat) |
| 673 |
> |
if (alloc_stat /= 0 ) then |
| 674 |
> |
status = -1 |
| 675 |
> |
return |
| 676 |
> |
end if |
| 677 |
> |
end if |
| 678 |
> |
call mpi_allreduce(SimHasAtypeMap, SimHasAtypeMaptemp, nAtypes, & |
| 679 |
> |
mpi_logical, MPI_LOR, mpi_comm_world, mpiErrors) |
| 680 |
> |
simHasAtypeMap = simHasAtypeMapTemp |
| 681 |
> |
deallocate(simHasAtypeMapTemp) |
| 682 |
> |
#endif |
| 683 |
> |
end subroutine createSimHasAtype |
| 684 |
> |
|
| 685 |
> |
subroutine InitializeSimGlobals(thisStat) |
| 686 |
> |
integer, intent(out) :: thisStat |
| 687 |
> |
integer :: alloc_stat |
| 688 |
> |
|
| 689 |
> |
thisStat = 0 |
| 690 |
> |
|
| 691 |
> |
call FreeSimGlobals() |
| 692 |
> |
|
| 693 |
> |
allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
| 694 |
> |
if (alloc_stat /= 0 ) then |
| 695 |
> |
thisStat = -1 |
| 696 |
> |
return |
| 697 |
> |
endif |
| 698 |
> |
|
| 699 |
> |
allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
| 700 |
> |
if (alloc_stat /= 0 ) then |
| 701 |
> |
thisStat = -1 |
| 702 |
> |
return |
| 703 |
> |
endif |
| 704 |
> |
|
| 705 |
> |
allocate(molMembershipList(nGlobal), stat=alloc_stat) |
| 706 |
> |
if (alloc_stat /= 0 ) then |
| 707 |
> |
thisStat = -1 |
| 708 |
> |
return |
| 709 |
> |
endif |
| 710 |
> |
|
| 711 |
> |
end subroutine InitializeSimGlobals |
| 712 |
> |
|
| 713 |
> |
subroutine FreeSimGlobals() |
| 714 |
> |
|
| 715 |
> |
!We free in the opposite order in which we allocate in. |
| 716 |
> |
|
| 717 |
> |
if (allocated(skipsForAtom)) deallocate(skipsForAtom) |
| 718 |
> |
if (allocated(nSkipsForAtom)) deallocate(nSkipsForAtom) |
| 719 |
> |
if (allocated(mfactLocal)) deallocate(mfactLocal) |
| 720 |
> |
if (allocated(mfactCol)) deallocate(mfactCol) |
| 721 |
> |
if (allocated(mfactRow)) deallocate(mfactRow) |
| 722 |
> |
if (allocated(groupListCol)) deallocate(groupListCol) |
| 723 |
> |
if (allocated(groupListRow)) deallocate(groupListRow) |
| 724 |
> |
if (allocated(groupStartCol)) deallocate(groupStartCol) |
| 725 |
> |
if (allocated(groupStartRow)) deallocate(groupStartRow) |
| 726 |
> |
if (allocated(molMembershipList)) deallocate(molMembershipList) |
| 727 |
> |
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
| 728 |
> |
if (allocated(excludesLocal)) deallocate(excludesLocal) |
| 729 |
> |
|
| 730 |
> |
end subroutine FreeSimGlobals |
| 731 |
> |
|
| 732 |
> |
pure function getNlocal() result(n) |
| 733 |
> |
integer :: n |
| 734 |
> |
n = nLocal |
| 735 |
> |
end function getNlocal |
| 736 |
> |
|
| 737 |
> |
subroutine setHmatDangerousRcutValue(dangerWillRobinson) |
| 738 |
> |
real(kind=dp), intent(in) :: dangerWillRobinson |
| 739 |
> |
DangerRcut = dangerWillRobinson |
| 740 |
> |
|
| 741 |
> |
call checkBox() |
| 742 |
> |
|
| 743 |
> |
return |
| 744 |
> |
end subroutine setHmatDangerousRcutValue |
| 745 |
> |
|
| 746 |
> |
|
| 747 |
> |
|
| 748 |
> |
end module simulation |
