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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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!! doForces.F90 |
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!! module doForces |
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!! Calculates Long Range forces. |
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|
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: doForces.F90,v 1.90 2007-05-22 19:30:27 chuckv Exp $, $Date: 2007-05-22 19:30:27 $, $Name: not supported by cvs2svn $, $Revision: 1.90 $ |
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|
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|
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module doForces |
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use force_globals |
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use simulation |
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use definitions |
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use atype_module |
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use switcheroo |
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use neighborLists |
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use lj |
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use sticky |
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use electrostatic_module |
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use gayberne |
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use shapes |
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use vector_class |
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use eam |
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use suttonchen |
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use status |
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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 "UseTheForce/fCutoffPolicy.h" |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
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|
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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
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INTEGER, PARAMETER:: PAIR_LOOP = 2 |
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|
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logical, save :: haveNeighborList = .false. |
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logical, save :: haveSIMvariables = .false. |
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logical, save :: haveSaneForceField = .false. |
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logical, save :: haveInteractionHash = .false. |
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logical, save :: haveGtypeCutoffMap = .false. |
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logical, save :: haveDefaultCutoffs = .false. |
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logical, save :: haveSkinThickness = .false. |
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logical, save :: haveElectrostaticSummationMethod = .false. |
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logical, save :: haveCutoffPolicy = .false. |
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logical, save :: VisitCutoffsAfterComputing = .false. |
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logical, save :: do_box_dipole = .false. |
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|
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logical, save :: FF_uses_DirectionalAtoms |
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logical, save :: FF_uses_Dipoles |
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logical, save :: FF_uses_GayBerne |
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logical, save :: FF_uses_EAM |
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logical, save :: FF_uses_SC |
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logical, save :: FF_uses_MEAM |
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|
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|
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logical, save :: SIM_uses_DirectionalAtoms |
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logical, save :: SIM_uses_EAM |
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logical, save :: SIM_uses_SC |
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logical, save :: SIM_uses_MEAM |
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logical, save :: SIM_requires_postpair_calc |
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logical, save :: SIM_requires_prepair_calc |
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logical, save :: SIM_uses_PBC |
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logical, save :: SIM_uses_AtomicVirial |
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|
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integer, save :: electrostaticSummationMethod |
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integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
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|
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real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut |
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real(kind=dp), save :: skinThickness |
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logical, save :: defaultDoShiftPot |
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logical, save :: defaultDoShiftFrc |
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|
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public :: init_FF |
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public :: setCutoffs |
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public :: cWasLame |
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public :: setElectrostaticMethod |
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public :: setBoxDipole |
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public :: getBoxDipole |
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public :: setCutoffPolicy |
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public :: setSkinThickness |
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public :: do_force_loop |
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|
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#ifdef PROFILE |
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public :: getforcetime |
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real, save :: forceTime = 0 |
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real :: forceTimeInitial, forceTimeFinal |
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integer :: nLoops |
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#endif |
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|
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!! Variables for cutoff mapping and interaction mapping |
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! Bit hash to determine pair-pair interactions. |
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integer, dimension(:,:), allocatable :: InteractionHash |
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real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff |
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real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow |
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real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol |
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|
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integer, dimension(:), allocatable, target :: groupToGtypeRow |
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integer, dimension(:), pointer :: groupToGtypeCol => null() |
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|
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real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow |
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real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol |
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type ::gtypeCutoffs |
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real(kind=dp) :: rcut |
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real(kind=dp) :: rcutsq |
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real(kind=dp) :: rlistsq |
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end type gtypeCutoffs |
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type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
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|
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real(kind=dp), dimension(3) :: boxDipole |
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|
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contains |
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|
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subroutine createInteractionHash() |
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integer :: nAtypes |
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integer :: i |
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integer :: j |
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integer :: iHash |
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!! Test Types |
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logical :: i_is_LJ |
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logical :: i_is_Elect |
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logical :: i_is_Sticky |
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logical :: i_is_StickyP |
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logical :: i_is_GB |
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logical :: i_is_EAM |
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logical :: i_is_Shape |
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logical :: i_is_SC |
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logical :: i_is_MEAM |
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logical :: j_is_LJ |
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logical :: j_is_Elect |
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logical :: j_is_Sticky |
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logical :: j_is_StickyP |
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logical :: j_is_GB |
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logical :: j_is_EAM |
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logical :: j_is_Shape |
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logical :: j_is_SC |
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logical :: j_is_MEAM |
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real(kind=dp) :: myRcut |
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|
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if (.not. associated(atypes)) then |
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call handleError("doForces", "atypes was not present before call of createInteractionHash!") |
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return |
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endif |
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|
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nAtypes = getSize(atypes) |
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|
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if (nAtypes == 0) then |
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call handleError("doForces", "nAtypes was zero during call of createInteractionHash!") |
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return |
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end if |
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|
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if (.not. allocated(InteractionHash)) then |
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allocate(InteractionHash(nAtypes,nAtypes)) |
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else |
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deallocate(InteractionHash) |
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allocate(InteractionHash(nAtypes,nAtypes)) |
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endif |
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|
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if (.not. allocated(atypeMaxCutoff)) then |
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allocate(atypeMaxCutoff(nAtypes)) |
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else |
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deallocate(atypeMaxCutoff) |
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allocate(atypeMaxCutoff(nAtypes)) |
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endif |
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|
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do i = 1, nAtypes |
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call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
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call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
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call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
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call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
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call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
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call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
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call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
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call getElementProperty(atypes, i, "is_SC", i_is_SC) |
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call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM) |
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|
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do j = i, nAtypes |
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|
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iHash = 0 |
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myRcut = 0.0_dp |
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|
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call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ) |
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call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect) |
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call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky) |
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call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP) |
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call getElementProperty(atypes, j, "is_GayBerne", j_is_GB) |
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call getElementProperty(atypes, j, "is_EAM", j_is_EAM) |
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call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
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call getElementProperty(atypes, j, "is_SC", j_is_SC) |
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call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM) |
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|
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if (i_is_LJ .and. j_is_LJ) then |
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iHash = ior(iHash, LJ_PAIR) |
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endif |
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|
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if (i_is_Elect .and. j_is_Elect) then |
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iHash = ior(iHash, ELECTROSTATIC_PAIR) |
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endif |
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|
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if (i_is_Sticky .and. j_is_Sticky) then |
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iHash = ior(iHash, STICKY_PAIR) |
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endif |
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|
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if (i_is_StickyP .and. j_is_StickyP) then |
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iHash = ior(iHash, STICKYPOWER_PAIR) |
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endif |
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|
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if (i_is_EAM .and. j_is_EAM) then |
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iHash = ior(iHash, EAM_PAIR) |
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endif |
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|
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if (i_is_SC .and. j_is_SC) then |
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iHash = ior(iHash, SC_PAIR) |
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endif |
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|
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if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
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if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
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if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ) |
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|
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if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR) |
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if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ) |
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if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
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|
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|
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InteractionHash(i,j) = iHash |
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InteractionHash(j,i) = iHash |
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|
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end do |
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|
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end do |
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|
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haveInteractionHash = .true. |
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end subroutine createInteractionHash |
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|
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subroutine createGtypeCutoffMap() |
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|
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logical :: i_is_LJ |
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logical :: i_is_Elect |
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logical :: i_is_Sticky |
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logical :: i_is_StickyP |
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logical :: i_is_GB |
287 |
logical :: i_is_EAM |
288 |
logical :: i_is_Shape |
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logical :: i_is_SC |
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logical :: GtypeFound |
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|
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integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
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integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j |
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integer :: nGroupsInRow |
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integer :: nGroupsInCol |
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integer :: nGroupTypesRow,nGroupTypesCol |
297 |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol |
298 |
real(kind=dp) :: biggestAtypeCutoff |
299 |
|
300 |
if (.not. haveInteractionHash) then |
301 |
call createInteractionHash() |
302 |
endif |
303 |
#ifdef IS_MPI |
304 |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
305 |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
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#endif |
307 |
nAtypes = getSize(atypes) |
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! Set all of the initial cutoffs to zero. |
309 |
atypeMaxCutoff = 0.0_dp |
310 |
do i = 1, nAtypes |
311 |
if (SimHasAtype(i)) then |
312 |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
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call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
314 |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
315 |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
316 |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
317 |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
318 |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
319 |
call getElementProperty(atypes, i, "is_SC", i_is_SC) |
320 |
|
321 |
if (haveDefaultCutoffs) then |
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atypeMaxCutoff(i) = defaultRcut |
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else |
324 |
if (i_is_LJ) then |
325 |
thisRcut = getSigma(i) * 2.5_dp |
326 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
327 |
endif |
328 |
if (i_is_Elect) then |
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thisRcut = defaultRcut |
330 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
331 |
endif |
332 |
if (i_is_Sticky) then |
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thisRcut = getStickyCut(i) |
334 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
335 |
endif |
336 |
if (i_is_StickyP) then |
337 |
thisRcut = getStickyPowerCut(i) |
338 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
339 |
endif |
340 |
if (i_is_GB) then |
341 |
thisRcut = getGayBerneCut(i) |
342 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
343 |
endif |
344 |
if (i_is_EAM) then |
345 |
thisRcut = getEAMCut(i) |
346 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
347 |
endif |
348 |
if (i_is_Shape) then |
349 |
thisRcut = getShapeCut(i) |
350 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
351 |
endif |
352 |
if (i_is_SC) then |
353 |
thisRcut = getSCCut(i) |
354 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
355 |
endif |
356 |
endif |
357 |
|
358 |
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
359 |
biggestAtypeCutoff = atypeMaxCutoff(i) |
360 |
endif |
361 |
|
362 |
endif |
363 |
enddo |
364 |
|
365 |
istart = 1 |
366 |
jstart = 1 |
367 |
#ifdef IS_MPI |
368 |
iend = nGroupsInRow |
369 |
jend = nGroupsInCol |
370 |
#else |
371 |
iend = nGroups |
372 |
jend = nGroups |
373 |
#endif |
374 |
|
375 |
!! allocate the groupToGtype and gtypeMaxCutoff here. |
376 |
if(.not.allocated(groupToGtypeRow)) then |
377 |
! allocate(groupToGtype(iend)) |
378 |
allocate(groupToGtypeRow(iend)) |
379 |
else |
380 |
deallocate(groupToGtypeRow) |
381 |
allocate(groupToGtypeRow(iend)) |
382 |
endif |
383 |
if(.not.allocated(groupMaxCutoffRow)) then |
384 |
allocate(groupMaxCutoffRow(iend)) |
385 |
else |
386 |
deallocate(groupMaxCutoffRow) |
387 |
allocate(groupMaxCutoffRow(iend)) |
388 |
end if |
389 |
|
390 |
if(.not.allocated(gtypeMaxCutoffRow)) then |
391 |
allocate(gtypeMaxCutoffRow(iend)) |
392 |
else |
393 |
deallocate(gtypeMaxCutoffRow) |
394 |
allocate(gtypeMaxCutoffRow(iend)) |
395 |
endif |
396 |
|
397 |
|
398 |
#ifdef IS_MPI |
399 |
! We only allocate new storage if we are in MPI because Ncol /= Nrow |
400 |
if(.not.associated(groupToGtypeCol)) then |
401 |
allocate(groupToGtypeCol(jend)) |
402 |
else |
403 |
deallocate(groupToGtypeCol) |
404 |
allocate(groupToGtypeCol(jend)) |
405 |
end if |
406 |
|
407 |
if(.not.associated(groupMaxCutoffCol)) then |
408 |
allocate(groupMaxCutoffCol(jend)) |
409 |
else |
410 |
deallocate(groupMaxCutoffCol) |
411 |
allocate(groupMaxCutoffCol(jend)) |
412 |
end if |
413 |
if(.not.associated(gtypeMaxCutoffCol)) then |
414 |
allocate(gtypeMaxCutoffCol(jend)) |
415 |
else |
416 |
deallocate(gtypeMaxCutoffCol) |
417 |
allocate(gtypeMaxCutoffCol(jend)) |
418 |
end if |
419 |
|
420 |
groupMaxCutoffCol = 0.0_dp |
421 |
gtypeMaxCutoffCol = 0.0_dp |
422 |
|
423 |
#endif |
424 |
groupMaxCutoffRow = 0.0_dp |
425 |
gtypeMaxCutoffRow = 0.0_dp |
426 |
|
427 |
|
428 |
!! first we do a single loop over the cutoff groups to find the |
429 |
!! largest cutoff for any atypes present in this group. We also |
430 |
!! create gtypes at this point. |
431 |
|
432 |
tol = 1.0e-6_dp |
433 |
nGroupTypesRow = 0 |
434 |
nGroupTypesCol = 0 |
435 |
do i = istart, iend |
436 |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
437 |
groupMaxCutoffRow(i) = 0.0_dp |
438 |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
439 |
atom1 = groupListRow(ia) |
440 |
#ifdef IS_MPI |
441 |
me_i = atid_row(atom1) |
442 |
#else |
443 |
me_i = atid(atom1) |
444 |
#endif |
445 |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then |
446 |
groupMaxCutoffRow(i)=atypeMaxCutoff(me_i) |
447 |
endif |
448 |
enddo |
449 |
if (nGroupTypesRow.eq.0) then |
450 |
nGroupTypesRow = nGroupTypesRow + 1 |
451 |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
452 |
groupToGtypeRow(i) = nGroupTypesRow |
453 |
else |
454 |
GtypeFound = .false. |
455 |
do g = 1, nGroupTypesRow |
456 |
if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then |
457 |
groupToGtypeRow(i) = g |
458 |
GtypeFound = .true. |
459 |
endif |
460 |
enddo |
461 |
if (.not.GtypeFound) then |
462 |
nGroupTypesRow = nGroupTypesRow + 1 |
463 |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
464 |
groupToGtypeRow(i) = nGroupTypesRow |
465 |
endif |
466 |
endif |
467 |
enddo |
468 |
|
469 |
#ifdef IS_MPI |
470 |
do j = jstart, jend |
471 |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
472 |
groupMaxCutoffCol(j) = 0.0_dp |
473 |
do ja = groupStartCol(j), groupStartCol(j+1)-1 |
474 |
atom1 = groupListCol(ja) |
475 |
|
476 |
me_j = atid_col(atom1) |
477 |
|
478 |
if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then |
479 |
groupMaxCutoffCol(j)=atypeMaxCutoff(me_j) |
480 |
endif |
481 |
enddo |
482 |
|
483 |
if (nGroupTypesCol.eq.0) then |
484 |
nGroupTypesCol = nGroupTypesCol + 1 |
485 |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
486 |
groupToGtypeCol(j) = nGroupTypesCol |
487 |
else |
488 |
GtypeFound = .false. |
489 |
do g = 1, nGroupTypesCol |
490 |
if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then |
491 |
groupToGtypeCol(j) = g |
492 |
GtypeFound = .true. |
493 |
endif |
494 |
enddo |
495 |
if (.not.GtypeFound) then |
496 |
nGroupTypesCol = nGroupTypesCol + 1 |
497 |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
498 |
groupToGtypeCol(j) = nGroupTypesCol |
499 |
endif |
500 |
endif |
501 |
enddo |
502 |
|
503 |
#else |
504 |
! Set pointers to information we just found |
505 |
nGroupTypesCol = nGroupTypesRow |
506 |
groupToGtypeCol => groupToGtypeRow |
507 |
gtypeMaxCutoffCol => gtypeMaxCutoffRow |
508 |
groupMaxCutoffCol => groupMaxCutoffRow |
509 |
#endif |
510 |
|
511 |
!! allocate the gtypeCutoffMap here. |
512 |
allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol)) |
513 |
!! then we do a double loop over all the group TYPES to find the cutoff |
514 |
!! map between groups of two types |
515 |
tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol)) |
516 |
|
517 |
do i = 1, nGroupTypesRow |
518 |
do j = 1, nGroupTypesCol |
519 |
|
520 |
select case(cutoffPolicy) |
521 |
case(TRADITIONAL_CUTOFF_POLICY) |
522 |
thisRcut = tradRcut |
523 |
case(MIX_CUTOFF_POLICY) |
524 |
thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j)) |
525 |
case(MAX_CUTOFF_POLICY) |
526 |
thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j)) |
527 |
case default |
528 |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
529 |
return |
530 |
end select |
531 |
gtypeCutoffMap(i,j)%rcut = thisRcut |
532 |
|
533 |
if (thisRcut.gt.largestRcut) largestRcut = thisRcut |
534 |
|
535 |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
536 |
|
537 |
if (.not.haveSkinThickness) then |
538 |
skinThickness = 1.0_dp |
539 |
endif |
540 |
|
541 |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2 |
542 |
|
543 |
! sanity check |
544 |
|
545 |
if (haveDefaultCutoffs) then |
546 |
if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then |
547 |
call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff") |
548 |
endif |
549 |
endif |
550 |
enddo |
551 |
enddo |
552 |
|
553 |
if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow) |
554 |
if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow) |
555 |
if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff) |
556 |
#ifdef IS_MPI |
557 |
if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol) |
558 |
if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol) |
559 |
#endif |
560 |
groupMaxCutoffCol => null() |
561 |
gtypeMaxCutoffCol => null() |
562 |
|
563 |
haveGtypeCutoffMap = .true. |
564 |
end subroutine createGtypeCutoffMap |
565 |
|
566 |
subroutine setCutoffs(defRcut, defRsw, defSP, defSF) |
567 |
|
568 |
real(kind=dp),intent(in) :: defRcut, defRsw |
569 |
logical, intent(in) :: defSP, defSF |
570 |
character(len = statusMsgSize) :: errMsg |
571 |
integer :: localError |
572 |
|
573 |
defaultRcut = defRcut |
574 |
defaultRsw = defRsw |
575 |
|
576 |
defaultDoShiftPot = defSP |
577 |
defaultDoShiftFrc = defSF |
578 |
|
579 |
if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then |
580 |
if (defaultDoShiftFrc) then |
581 |
write(errMsg, *) & |
582 |
'cutoffRadius and switchingRadius are set to the', newline & |
583 |
// tab, 'same value. OOPSE will use shifted force', newline & |
584 |
// tab, 'potentials instead of switching functions.' |
585 |
|
586 |
call handleInfo("setCutoffs", errMsg) |
587 |
else |
588 |
write(errMsg, *) & |
589 |
'cutoffRadius and switchingRadius are set to the', newline & |
590 |
// tab, 'same value. OOPSE will use shifted', newline & |
591 |
// tab, 'potentials instead of switching functions.' |
592 |
|
593 |
call handleInfo("setCutoffs", errMsg) |
594 |
|
595 |
defaultDoShiftPot = .true. |
596 |
endif |
597 |
|
598 |
endif |
599 |
|
600 |
localError = 0 |
601 |
call setLJDefaultCutoff( defaultRcut, defaultDoShiftPot, & |
602 |
defaultDoShiftFrc ) |
603 |
call setElectrostaticCutoffRadius( defaultRcut, defaultRsw ) |
604 |
call setCutoffEAM( defaultRcut ) |
605 |
call setCutoffSC( defaultRcut ) |
606 |
call set_switch(defaultRsw, defaultRcut) |
607 |
call setHmatDangerousRcutValue(defaultRcut) |
608 |
|
609 |
haveDefaultCutoffs = .true. |
610 |
haveGtypeCutoffMap = .false. |
611 |
|
612 |
end subroutine setCutoffs |
613 |
|
614 |
subroutine cWasLame() |
615 |
|
616 |
VisitCutoffsAfterComputing = .true. |
617 |
return |
618 |
|
619 |
end subroutine cWasLame |
620 |
|
621 |
subroutine setCutoffPolicy(cutPolicy) |
622 |
|
623 |
integer, intent(in) :: cutPolicy |
624 |
|
625 |
cutoffPolicy = cutPolicy |
626 |
haveCutoffPolicy = .true. |
627 |
haveGtypeCutoffMap = .false. |
628 |
|
629 |
end subroutine setCutoffPolicy |
630 |
|
631 |
subroutine setBoxDipole() |
632 |
|
633 |
do_box_dipole = .true. |
634 |
|
635 |
end subroutine setBoxDipole |
636 |
|
637 |
subroutine getBoxDipole( box_dipole ) |
638 |
|
639 |
real(kind=dp), intent(inout), dimension(3) :: box_dipole |
640 |
|
641 |
box_dipole = boxDipole |
642 |
|
643 |
end subroutine getBoxDipole |
644 |
|
645 |
subroutine setElectrostaticMethod( thisESM ) |
646 |
|
647 |
integer, intent(in) :: thisESM |
648 |
|
649 |
electrostaticSummationMethod = thisESM |
650 |
haveElectrostaticSummationMethod = .true. |
651 |
|
652 |
end subroutine setElectrostaticMethod |
653 |
|
654 |
subroutine setSkinThickness( thisSkin ) |
655 |
|
656 |
real(kind=dp), intent(in) :: thisSkin |
657 |
|
658 |
skinThickness = thisSkin |
659 |
haveSkinThickness = .true. |
660 |
haveGtypeCutoffMap = .false. |
661 |
|
662 |
end subroutine setSkinThickness |
663 |
|
664 |
subroutine setSimVariables() |
665 |
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
666 |
SIM_uses_EAM = SimUsesEAM() |
667 |
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
668 |
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
669 |
SIM_uses_PBC = SimUsesPBC() |
670 |
SIM_uses_SC = SimUsesSC() |
671 |
SIM_uses_AtomicVirial = SimUsesAtomicVirial() |
672 |
|
673 |
haveSIMvariables = .true. |
674 |
|
675 |
return |
676 |
end subroutine setSimVariables |
677 |
|
678 |
subroutine doReadyCheck(error) |
679 |
integer, intent(out) :: error |
680 |
integer :: myStatus |
681 |
|
682 |
error = 0 |
683 |
|
684 |
if (.not. haveInteractionHash) then |
685 |
call createInteractionHash() |
686 |
endif |
687 |
|
688 |
if (.not. haveGtypeCutoffMap) then |
689 |
call createGtypeCutoffMap() |
690 |
endif |
691 |
|
692 |
if (VisitCutoffsAfterComputing) then |
693 |
call set_switch(largestRcut, largestRcut) |
694 |
call setHmatDangerousRcutValue(largestRcut) |
695 |
call setCutoffEAM(largestRcut) |
696 |
call setCutoffSC(largestRcut) |
697 |
VisitCutoffsAfterComputing = .false. |
698 |
endif |
699 |
|
700 |
if (.not. haveSIMvariables) then |
701 |
call setSimVariables() |
702 |
endif |
703 |
|
704 |
if (.not. haveNeighborList) then |
705 |
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
706 |
error = -1 |
707 |
return |
708 |
end if |
709 |
|
710 |
if (.not. haveSaneForceField) then |
711 |
write(default_error, *) 'Force Field is not sane in doForces!' |
712 |
error = -1 |
713 |
return |
714 |
end if |
715 |
|
716 |
#ifdef IS_MPI |
717 |
if (.not. isMPISimSet()) then |
718 |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
719 |
error = -1 |
720 |
return |
721 |
endif |
722 |
#endif |
723 |
return |
724 |
end subroutine doReadyCheck |
725 |
|
726 |
|
727 |
subroutine init_FF(thisStat) |
728 |
|
729 |
integer, intent(out) :: thisStat |
730 |
integer :: my_status, nMatches |
731 |
integer, pointer :: MatchList(:) => null() |
732 |
|
733 |
!! assume things are copacetic, unless they aren't |
734 |
thisStat = 0 |
735 |
|
736 |
!! init_FF is called *after* all of the atom types have been |
737 |
!! defined in atype_module using the new_atype subroutine. |
738 |
!! |
739 |
!! this will scan through the known atypes and figure out what |
740 |
!! interactions are used by the force field. |
741 |
|
742 |
FF_uses_DirectionalAtoms = .false. |
743 |
FF_uses_Dipoles = .false. |
744 |
FF_uses_GayBerne = .false. |
745 |
FF_uses_EAM = .false. |
746 |
FF_uses_SC = .false. |
747 |
|
748 |
call getMatchingElementList(atypes, "is_Directional", .true., & |
749 |
nMatches, MatchList) |
750 |
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
751 |
|
752 |
call getMatchingElementList(atypes, "is_Dipole", .true., & |
753 |
nMatches, MatchList) |
754 |
if (nMatches .gt. 0) FF_uses_Dipoles = .true. |
755 |
|
756 |
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
757 |
nMatches, MatchList) |
758 |
if (nMatches .gt. 0) FF_uses_GayBerne = .true. |
759 |
|
760 |
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
761 |
if (nMatches .gt. 0) FF_uses_EAM = .true. |
762 |
|
763 |
call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList) |
764 |
if (nMatches .gt. 0) FF_uses_SC = .true. |
765 |
|
766 |
|
767 |
haveSaneForceField = .true. |
768 |
|
769 |
if (FF_uses_EAM) then |
770 |
call init_EAM_FF(my_status) |
771 |
if (my_status /= 0) then |
772 |
write(default_error, *) "init_EAM_FF returned a bad status" |
773 |
thisStat = -1 |
774 |
haveSaneForceField = .false. |
775 |
return |
776 |
end if |
777 |
endif |
778 |
|
779 |
if (.not. haveNeighborList) then |
780 |
!! Create neighbor lists |
781 |
call expandNeighborList(nLocal, my_status) |
782 |
if (my_Status /= 0) then |
783 |
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
784 |
thisStat = -1 |
785 |
return |
786 |
endif |
787 |
haveNeighborList = .true. |
788 |
endif |
789 |
|
790 |
end subroutine init_FF |
791 |
|
792 |
|
793 |
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
794 |
!-------------------------------------------------------------> |
795 |
subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, & |
796 |
do_pot_c, do_stress_c, error) |
797 |
!! Position array provided by C, dimensioned by getNlocal |
798 |
real ( kind = dp ), dimension(3, nLocal) :: q |
799 |
!! molecular center-of-mass position array |
800 |
real ( kind = dp ), dimension(3, nGroups) :: q_group |
801 |
!! Rotation Matrix for each long range particle in simulation. |
802 |
real( kind = dp), dimension(9, nLocal) :: A |
803 |
!! Unit vectors for dipoles (lab frame) |
804 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
805 |
!! Force array provided by C, dimensioned by getNlocal |
806 |
real ( kind = dp ), dimension(3,nLocal) :: f |
807 |
!! Torsion array provided by C, dimensioned by getNlocal |
808 |
real( kind = dp ), dimension(3,nLocal) :: t |
809 |
|
810 |
!! Stress Tensor |
811 |
real( kind = dp), dimension(9) :: tau |
812 |
real ( kind = dp ),dimension(LR_POT_TYPES) :: pot |
813 |
logical ( kind = 2) :: do_pot_c, do_stress_c |
814 |
logical :: do_pot |
815 |
logical :: do_stress |
816 |
logical :: in_switching_region |
817 |
#ifdef IS_MPI |
818 |
real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local |
819 |
integer :: nAtomsInRow |
820 |
integer :: nAtomsInCol |
821 |
integer :: nprocs |
822 |
integer :: nGroupsInRow |
823 |
integer :: nGroupsInCol |
824 |
#endif |
825 |
integer :: natoms |
826 |
logical :: update_nlist |
827 |
integer :: i, j, jstart, jend, jnab |
828 |
integer :: istart, iend |
829 |
integer :: ia, jb, atom1, atom2 |
830 |
integer :: nlist |
831 |
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, rag, vpair, vij |
832 |
real( kind = DP ) :: sw, dswdr, swderiv, mf |
833 |
real( kind = DP ) :: rVal |
834 |
real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij, fg, dag |
835 |
real(kind=dp) :: rfpot, mu_i |
836 |
real(kind=dp):: rCut |
837 |
integer :: me_i, me_j, n_in_i, n_in_j |
838 |
logical :: is_dp_i |
839 |
integer :: neighborListSize |
840 |
integer :: listerror, error |
841 |
integer :: localError |
842 |
integer :: propPack_i, propPack_j |
843 |
integer :: loopStart, loopEnd, loop |
844 |
integer :: iHash |
845 |
integer :: i1 |
846 |
|
847 |
!! the variables for the box dipole moment |
848 |
#ifdef IS_MPI |
849 |
integer :: pChgCount_local |
850 |
integer :: nChgCount_local |
851 |
real(kind=dp) :: pChg_local |
852 |
real(kind=dp) :: nChg_local |
853 |
real(kind=dp), dimension(3) :: pChgPos_local |
854 |
real(kind=dp), dimension(3) :: nChgPos_local |
855 |
real(kind=dp), dimension(3) :: dipVec_local |
856 |
#endif |
857 |
integer :: pChgCount |
858 |
integer :: nChgCount |
859 |
real(kind=dp) :: pChg |
860 |
real(kind=dp) :: nChg |
861 |
real(kind=dp) :: chg_value |
862 |
real(kind=dp), dimension(3) :: pChgPos |
863 |
real(kind=dp), dimension(3) :: nChgPos |
864 |
real(kind=dp), dimension(3) :: dipVec |
865 |
real(kind=dp), dimension(3) :: chgVec |
866 |
|
867 |
!! initialize box dipole variables |
868 |
if (do_box_dipole) then |
869 |
#ifdef IS_MPI |
870 |
pChg_local = 0.0_dp |
871 |
nChg_local = 0.0_dp |
872 |
pChgCount_local = 0 |
873 |
nChgCount_local = 0 |
874 |
do i=1, 3 |
875 |
pChgPos_local = 0.0_dp |
876 |
nChgPos_local = 0.0_dp |
877 |
dipVec_local = 0.0_dp |
878 |
enddo |
879 |
#endif |
880 |
pChg = 0.0_dp |
881 |
nChg = 0.0_dp |
882 |
pChgCount = 0 |
883 |
nChgCount = 0 |
884 |
chg_value = 0.0_dp |
885 |
|
886 |
do i=1, 3 |
887 |
pChgPos(i) = 0.0_dp |
888 |
nChgPos(i) = 0.0_dp |
889 |
dipVec(i) = 0.0_dp |
890 |
chgVec(i) = 0.0_dp |
891 |
boxDipole(i) = 0.0_dp |
892 |
enddo |
893 |
endif |
894 |
|
895 |
!! initialize local variables |
896 |
|
897 |
#ifdef IS_MPI |
898 |
pot_local = 0.0_dp |
899 |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
900 |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
901 |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
902 |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
903 |
#else |
904 |
natoms = nlocal |
905 |
#endif |
906 |
|
907 |
call doReadyCheck(localError) |
908 |
if ( localError .ne. 0 ) then |
909 |
call handleError("do_force_loop", "Not Initialized") |
910 |
error = -1 |
911 |
return |
912 |
end if |
913 |
call zero_work_arrays() |
914 |
|
915 |
do_pot = do_pot_c |
916 |
do_stress = do_stress_c |
917 |
|
918 |
! Gather all information needed by all force loops: |
919 |
|
920 |
#ifdef IS_MPI |
921 |
|
922 |
call gather(q, q_Row, plan_atom_row_3d) |
923 |
call gather(q, q_Col, plan_atom_col_3d) |
924 |
|
925 |
call gather(q_group, q_group_Row, plan_group_row_3d) |
926 |
call gather(q_group, q_group_Col, plan_group_col_3d) |
927 |
|
928 |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
929 |
call gather(eFrame, eFrame_Row, plan_atom_row_rotation) |
930 |
call gather(eFrame, eFrame_Col, plan_atom_col_rotation) |
931 |
|
932 |
call gather(A, A_Row, plan_atom_row_rotation) |
933 |
call gather(A, A_Col, plan_atom_col_rotation) |
934 |
endif |
935 |
|
936 |
#endif |
937 |
|
938 |
!! Begin force loop timing: |
939 |
#ifdef PROFILE |
940 |
call cpu_time(forceTimeInitial) |
941 |
nloops = nloops + 1 |
942 |
#endif |
943 |
|
944 |
loopEnd = PAIR_LOOP |
945 |
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
946 |
loopStart = PREPAIR_LOOP |
947 |
else |
948 |
loopStart = PAIR_LOOP |
949 |
endif |
950 |
|
951 |
do loop = loopStart, loopEnd |
952 |
|
953 |
! See if we need to update neighbor lists |
954 |
! (but only on the first time through): |
955 |
if (loop .eq. loopStart) then |
956 |
#ifdef IS_MPI |
957 |
call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, & |
958 |
update_nlist) |
959 |
#else |
960 |
call checkNeighborList(nGroups, q_group, skinThickness, & |
961 |
update_nlist) |
962 |
#endif |
963 |
endif |
964 |
|
965 |
if (update_nlist) then |
966 |
!! save current configuration and construct neighbor list |
967 |
#ifdef IS_MPI |
968 |
call saveNeighborList(nGroupsInRow, q_group_row) |
969 |
#else |
970 |
call saveNeighborList(nGroups, q_group) |
971 |
#endif |
972 |
neighborListSize = size(list) |
973 |
nlist = 0 |
974 |
endif |
975 |
|
976 |
istart = 1 |
977 |
#ifdef IS_MPI |
978 |
iend = nGroupsInRow |
979 |
#else |
980 |
iend = nGroups - 1 |
981 |
#endif |
982 |
outer: do i = istart, iend |
983 |
|
984 |
if (update_nlist) point(i) = nlist + 1 |
985 |
|
986 |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
987 |
|
988 |
if (update_nlist) then |
989 |
#ifdef IS_MPI |
990 |
jstart = 1 |
991 |
jend = nGroupsInCol |
992 |
#else |
993 |
jstart = i+1 |
994 |
jend = nGroups |
995 |
#endif |
996 |
else |
997 |
jstart = point(i) |
998 |
jend = point(i+1) - 1 |
999 |
! make sure group i has neighbors |
1000 |
if (jstart .gt. jend) cycle outer |
1001 |
endif |
1002 |
|
1003 |
do jnab = jstart, jend |
1004 |
if (update_nlist) then |
1005 |
j = jnab |
1006 |
else |
1007 |
j = list(jnab) |
1008 |
endif |
1009 |
|
1010 |
#ifdef IS_MPI |
1011 |
me_j = atid_col(j) |
1012 |
call get_interatomic_vector(q_group_Row(:,i), & |
1013 |
q_group_Col(:,j), d_grp, rgrpsq) |
1014 |
#else |
1015 |
me_j = atid(j) |
1016 |
call get_interatomic_vector(q_group(:,i), & |
1017 |
q_group(:,j), d_grp, rgrpsq) |
1018 |
#endif |
1019 |
|
1020 |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then |
1021 |
if (update_nlist) then |
1022 |
nlist = nlist + 1 |
1023 |
|
1024 |
if (nlist > neighborListSize) then |
1025 |
#ifdef IS_MPI |
1026 |
call expandNeighborList(nGroupsInRow, listerror) |
1027 |
#else |
1028 |
call expandNeighborList(nGroups, listerror) |
1029 |
#endif |
1030 |
if (listerror /= 0) then |
1031 |
error = -1 |
1032 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
1033 |
return |
1034 |
end if |
1035 |
neighborListSize = size(list) |
1036 |
endif |
1037 |
|
1038 |
list(nlist) = j |
1039 |
endif |
1040 |
|
1041 |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then |
1042 |
|
1043 |
rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut |
1044 |
if (loop .eq. PAIR_LOOP) then |
1045 |
vij = 0.0_dp |
1046 |
fij(1) = 0.0_dp |
1047 |
fij(2) = 0.0_dp |
1048 |
fij(3) = 0.0_dp |
1049 |
endif |
1050 |
|
1051 |
call get_switch(rgrpsq, sw, dswdr,rgrp, in_switching_region) |
1052 |
|
1053 |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
1054 |
|
1055 |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
1056 |
|
1057 |
atom1 = groupListRow(ia) |
1058 |
|
1059 |
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
1060 |
|
1061 |
atom2 = groupListCol(jb) |
1062 |
|
1063 |
if (skipThisPair(atom1, atom2)) cycle inner |
1064 |
|
1065 |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
1066 |
d_atm(1) = d_grp(1) |
1067 |
d_atm(2) = d_grp(2) |
1068 |
d_atm(3) = d_grp(3) |
1069 |
ratmsq = rgrpsq |
1070 |
else |
1071 |
#ifdef IS_MPI |
1072 |
call get_interatomic_vector(q_Row(:,atom1), & |
1073 |
q_Col(:,atom2), d_atm, ratmsq) |
1074 |
#else |
1075 |
call get_interatomic_vector(q(:,atom1), & |
1076 |
q(:,atom2), d_atm, ratmsq) |
1077 |
#endif |
1078 |
endif |
1079 |
|
1080 |
if (loop .eq. PREPAIR_LOOP) then |
1081 |
#ifdef IS_MPI |
1082 |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
1083 |
rgrpsq, d_grp, rCut, do_pot, do_stress, & |
1084 |
eFrame, A, f, t, pot_local) |
1085 |
#else |
1086 |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
1087 |
rgrpsq, d_grp, rCut, do_pot, do_stress, & |
1088 |
eFrame, A, f, t, pot) |
1089 |
#endif |
1090 |
else |
1091 |
#ifdef IS_MPI |
1092 |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
1093 |
do_pot, eFrame, A, f, t, pot_local, vpair, & |
1094 |
fpair, d_grp, rgrp, rCut) |
1095 |
#else |
1096 |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
1097 |
do_pot, eFrame, A, f, t, pot, vpair, fpair, & |
1098 |
d_grp, rgrp, rCut) |
1099 |
#endif |
1100 |
vij = vij + vpair |
1101 |
fij(1) = fij(1) + fpair(1) |
1102 |
fij(2) = fij(2) + fpair(2) |
1103 |
fij(3) = fij(3) + fpair(3) |
1104 |
if (do_stress) then |
1105 |
call add_stress_tensor(d_atm, fpair, tau) |
1106 |
endif |
1107 |
endif |
1108 |
enddo inner |
1109 |
enddo |
1110 |
|
1111 |
if (loop .eq. PAIR_LOOP) then |
1112 |
if (in_switching_region) then |
1113 |
swderiv = vij*dswdr/rgrp |
1114 |
fg = swderiv*d_grp |
1115 |
|
1116 |
fij(1) = fij(1) + fg(1) |
1117 |
fij(2) = fij(2) + fg(2) |
1118 |
fij(3) = fij(3) + fg(3) |
1119 |
|
1120 |
if (do_stress .and. (n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
1121 |
call add_stress_tensor(d_atm, fg, tau) |
1122 |
endif |
1123 |
|
1124 |
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
1125 |
atom1=groupListRow(ia) |
1126 |
mf = mfactRow(atom1) |
1127 |
! fg is the force on atom ia due to cutoff group's |
1128 |
! presence in switching region |
1129 |
fg = swderiv*d_grp*mf |
1130 |
#ifdef IS_MPI |
1131 |
f_Row(1,atom1) = f_Row(1,atom1) + fg(1) |
1132 |
f_Row(2,atom1) = f_Row(2,atom1) + fg(2) |
1133 |
f_Row(3,atom1) = f_Row(3,atom1) + fg(3) |
1134 |
#else |
1135 |
f(1,atom1) = f(1,atom1) + fg(1) |
1136 |
f(2,atom1) = f(2,atom1) + fg(2) |
1137 |
f(3,atom1) = f(3,atom1) + fg(3) |
1138 |
#endif |
1139 |
if (n_in_i .gt. 1) then |
1140 |
if (do_stress.and.SIM_uses_AtomicVirial) then |
1141 |
! find the distance between the atom and the center of |
1142 |
! the cutoff group: |
1143 |
#ifdef IS_MPI |
1144 |
call get_interatomic_vector(q_Row(:,atom1), & |
1145 |
q_group_Row(:,i), dag, rag) |
1146 |
#else |
1147 |
call get_interatomic_vector(q(:,atom1), & |
1148 |
q_group(:,i), dag, rag) |
1149 |
#endif |
1150 |
call add_stress_tensor(dag,fg,tau) |
1151 |
endif |
1152 |
endif |
1153 |
enddo |
1154 |
|
1155 |
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
1156 |
atom2=groupListCol(jb) |
1157 |
mf = mfactCol(atom2) |
1158 |
! fg is the force on atom jb due to cutoff group's |
1159 |
! presence in switching region |
1160 |
fg = -swderiv*d_grp*mf |
1161 |
#ifdef IS_MPI |
1162 |
f_Col(1,atom2) = f_Col(1,atom2) + fg(1) |
1163 |
f_Col(2,atom2) = f_Col(2,atom2) + fg(2) |
1164 |
f_Col(3,atom2) = f_Col(3,atom2) + fg(3) |
1165 |
#else |
1166 |
f(1,atom2) = f(1,atom2) + fg(1) |
1167 |
f(2,atom2) = f(2,atom2) + fg(2) |
1168 |
f(3,atom2) = f(3,atom2) + fg(3) |
1169 |
#endif |
1170 |
if (n_in_j .gt. 1) then |
1171 |
if (do_stress.and.SIM_uses_AtomicVirial) then |
1172 |
! find the distance between the atom and the center of |
1173 |
! the cutoff group: |
1174 |
#ifdef IS_MPI |
1175 |
call get_interatomic_vector(q_Col(:,atom2), & |
1176 |
q_group_Col(:,j), dag, rag) |
1177 |
#else |
1178 |
call get_interatomic_vector(q(:,atom2), & |
1179 |
q_group(:,j), dag, rag) |
1180 |
#endif |
1181 |
call add_stress_tensor(dag,fg,tau) |
1182 |
endif |
1183 |
endif |
1184 |
enddo |
1185 |
endif |
1186 |
endif |
1187 |
endif |
1188 |
endif |
1189 |
enddo |
1190 |
|
1191 |
enddo outer |
1192 |
|
1193 |
if (update_nlist) then |
1194 |
#ifdef IS_MPI |
1195 |
point(nGroupsInRow + 1) = nlist + 1 |
1196 |
#else |
1197 |
point(nGroups) = nlist + 1 |
1198 |
#endif |
1199 |
if (loop .eq. PREPAIR_LOOP) then |
1200 |
! we just did the neighbor list update on the first |
1201 |
! pass, so we don't need to do it |
1202 |
! again on the second pass |
1203 |
update_nlist = .false. |
1204 |
endif |
1205 |
endif |
1206 |
|
1207 |
if (loop .eq. PREPAIR_LOOP) then |
1208 |
#ifdef IS_MPI |
1209 |
call do_preforce(nlocal, pot_local) |
1210 |
#else |
1211 |
call do_preforce(nlocal, pot) |
1212 |
#endif |
1213 |
endif |
1214 |
|
1215 |
enddo |
1216 |
|
1217 |
!! Do timing |
1218 |
#ifdef PROFILE |
1219 |
call cpu_time(forceTimeFinal) |
1220 |
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
1221 |
#endif |
1222 |
|
1223 |
#ifdef IS_MPI |
1224 |
!!distribute forces |
1225 |
|
1226 |
f_temp = 0.0_dp |
1227 |
call scatter(f_Row,f_temp,plan_atom_row_3d) |
1228 |
do i = 1,nlocal |
1229 |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
1230 |
end do |
1231 |
|
1232 |
f_temp = 0.0_dp |
1233 |
call scatter(f_Col,f_temp,plan_atom_col_3d) |
1234 |
do i = 1,nlocal |
1235 |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
1236 |
end do |
1237 |
|
1238 |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
1239 |
t_temp = 0.0_dp |
1240 |
call scatter(t_Row,t_temp,plan_atom_row_3d) |
1241 |
do i = 1,nlocal |
1242 |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
1243 |
end do |
1244 |
t_temp = 0.0_dp |
1245 |
call scatter(t_Col,t_temp,plan_atom_col_3d) |
1246 |
|
1247 |
do i = 1,nlocal |
1248 |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
1249 |
end do |
1250 |
endif |
1251 |
|
1252 |
if (do_pot) then |
1253 |
! scatter/gather pot_row into the members of my column |
1254 |
do i = 1,LR_POT_TYPES |
1255 |
call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row) |
1256 |
end do |
1257 |
! scatter/gather pot_local into all other procs |
1258 |
! add resultant to get total pot |
1259 |
do i = 1, nlocal |
1260 |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) & |
1261 |
+ pot_Temp(1:LR_POT_TYPES,i) |
1262 |
enddo |
1263 |
|
1264 |
pot_Temp = 0.0_DP |
1265 |
do i = 1,LR_POT_TYPES |
1266 |
call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col) |
1267 |
end do |
1268 |
do i = 1, nlocal |
1269 |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)& |
1270 |
+ pot_Temp(1:LR_POT_TYPES,i) |
1271 |
enddo |
1272 |
|
1273 |
endif |
1274 |
#endif |
1275 |
|
1276 |
if (SIM_requires_postpair_calc) then |
1277 |
do i = 1, nlocal |
1278 |
|
1279 |
! we loop only over the local atoms, so we don't need row and column |
1280 |
! lookups for the types |
1281 |
|
1282 |
me_i = atid(i) |
1283 |
|
1284 |
! is the atom electrostatic? See if it would have an |
1285 |
! electrostatic interaction with itself |
1286 |
iHash = InteractionHash(me_i,me_i) |
1287 |
|
1288 |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1289 |
#ifdef IS_MPI |
1290 |
call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), & |
1291 |
t, do_pot) |
1292 |
#else |
1293 |
call self_self(i, eFrame, pot(ELECTROSTATIC_POT), & |
1294 |
t, do_pot) |
1295 |
#endif |
1296 |
endif |
1297 |
|
1298 |
|
1299 |
if (electrostaticSummationMethod.eq.REACTION_FIELD) then |
1300 |
|
1301 |
! loop over the excludes to accumulate RF stuff we've |
1302 |
! left out of the normal pair loop |
1303 |
|
1304 |
do i1 = 1, nSkipsForAtom(i) |
1305 |
j = skipsForAtom(i, i1) |
1306 |
|
1307 |
! prevent overcounting of the skips |
1308 |
if (i.lt.j) then |
1309 |
call get_interatomic_vector(q(:,i), q(:,j), d_atm, ratmsq) |
1310 |
rVal = sqrt(ratmsq) |
1311 |
call get_switch(ratmsq, sw, dswdr, rVal,in_switching_region) |
1312 |
#ifdef IS_MPI |
1313 |
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
1314 |
vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot) |
1315 |
#else |
1316 |
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
1317 |
vpair, pot(ELECTROSTATIC_POT), f, t, do_pot) |
1318 |
#endif |
1319 |
endif |
1320 |
enddo |
1321 |
endif |
1322 |
|
1323 |
if (do_box_dipole) then |
1324 |
#ifdef IS_MPI |
1325 |
call accumulate_box_dipole(i, eFrame, q(:,i), pChg_local, & |
1326 |
nChg_local, pChgPos_local, nChgPos_local, dipVec_local, & |
1327 |
pChgCount_local, nChgCount_local) |
1328 |
#else |
1329 |
call accumulate_box_dipole(i, eFrame, q(:,i), pChg, nChg, & |
1330 |
pChgPos, nChgPos, dipVec, pChgCount, nChgCount) |
1331 |
#endif |
1332 |
endif |
1333 |
enddo |
1334 |
endif |
1335 |
|
1336 |
#ifdef IS_MPI |
1337 |
if (do_pot) then |
1338 |
#ifdef SINGLE_PRECISION |
1339 |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_real,mpi_sum, & |
1340 |
mpi_comm_world,mpi_err) |
1341 |
#else |
1342 |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision, & |
1343 |
mpi_sum, mpi_comm_world,mpi_err) |
1344 |
#endif |
1345 |
endif |
1346 |
|
1347 |
if (do_box_dipole) then |
1348 |
|
1349 |
#ifdef SINGLE_PRECISION |
1350 |
call mpi_allreduce(pChg_local, pChg, 1, mpi_real, mpi_sum, & |
1351 |
mpi_comm_world, mpi_err) |
1352 |
call mpi_allreduce(nChg_local, nChg, 1, mpi_real, mpi_sum, & |
1353 |
mpi_comm_world, mpi_err) |
1354 |
call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer, mpi_sum,& |
1355 |
mpi_comm_world, mpi_err) |
1356 |
call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer, mpi_sum,& |
1357 |
mpi_comm_world, mpi_err) |
1358 |
call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_real, mpi_sum, & |
1359 |
mpi_comm_world, mpi_err) |
1360 |
call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_real, mpi_sum, & |
1361 |
mpi_comm_world, mpi_err) |
1362 |
call mpi_allreduce(dipVec_local, dipVec, 3, mpi_real, mpi_sum, & |
1363 |
mpi_comm_world, mpi_err) |
1364 |
#else |
1365 |
call mpi_allreduce(pChg_local, pChg, 1, mpi_double_precision, mpi_sum, & |
1366 |
mpi_comm_world, mpi_err) |
1367 |
call mpi_allreduce(nChg_local, nChg, 1, mpi_double_precision, mpi_sum, & |
1368 |
mpi_comm_world, mpi_err) |
1369 |
call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer,& |
1370 |
mpi_sum, mpi_comm_world, mpi_err) |
1371 |
call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer,& |
1372 |
mpi_sum, mpi_comm_world, mpi_err) |
1373 |
call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_double_precision, & |
1374 |
mpi_sum, mpi_comm_world, mpi_err) |
1375 |
call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_double_precision, & |
1376 |
mpi_sum, mpi_comm_world, mpi_err) |
1377 |
call mpi_allreduce(dipVec_local, dipVec, 3, mpi_double_precision, & |
1378 |
mpi_sum, mpi_comm_world, mpi_err) |
1379 |
#endif |
1380 |
|
1381 |
endif |
1382 |
|
1383 |
#endif |
1384 |
|
1385 |
if (do_box_dipole) then |
1386 |
! first load the accumulated dipole moment (if dipoles were present) |
1387 |
boxDipole(1) = dipVec(1) |
1388 |
boxDipole(2) = dipVec(2) |
1389 |
boxDipole(3) = dipVec(3) |
1390 |
|
1391 |
! now include the dipole moment due to charges |
1392 |
! use the lesser of the positive and negative charge totals |
1393 |
if (nChg .le. pChg) then |
1394 |
chg_value = nChg |
1395 |
else |
1396 |
chg_value = pChg |
1397 |
endif |
1398 |
|
1399 |
! find the average positions |
1400 |
if (pChgCount .gt. 0 .and. nChgCount .gt. 0) then |
1401 |
pChgPos = pChgPos / pChgCount |
1402 |
nChgPos = nChgPos / nChgCount |
1403 |
endif |
1404 |
|
1405 |
! dipole is from the negative to the positive (physics notation) |
1406 |
chgVec(1) = pChgPos(1) - nChgPos(1) |
1407 |
chgVec(2) = pChgPos(2) - nChgPos(2) |
1408 |
chgVec(3) = pChgPos(3) - nChgPos(3) |
1409 |
|
1410 |
boxDipole(1) = boxDipole(1) + chgVec(1) * chg_value |
1411 |
boxDipole(2) = boxDipole(2) + chgVec(2) * chg_value |
1412 |
boxDipole(3) = boxDipole(3) + chgVec(3) * chg_value |
1413 |
|
1414 |
endif |
1415 |
|
1416 |
end subroutine do_force_loop |
1417 |
|
1418 |
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
1419 |
eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut) |
1420 |
|
1421 |
real( kind = dp ) :: vpair, sw |
1422 |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1423 |
real( kind = dp ), dimension(3) :: fpair |
1424 |
real( kind = dp ), dimension(nLocal) :: mfact |
1425 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1426 |
real( kind = dp ), dimension(9,nLocal) :: A |
1427 |
real( kind = dp ), dimension(3,nLocal) :: f |
1428 |
real( kind = dp ), dimension(3,nLocal) :: t |
1429 |
|
1430 |
logical, intent(inout) :: do_pot |
1431 |
integer, intent(in) :: i, j |
1432 |
real ( kind = dp ), intent(inout) :: rijsq |
1433 |
real ( kind = dp ), intent(inout) :: r_grp |
1434 |
real ( kind = dp ), intent(inout) :: d(3) |
1435 |
real ( kind = dp ), intent(inout) :: d_grp(3) |
1436 |
real ( kind = dp ), intent(inout) :: rCut |
1437 |
real ( kind = dp ) :: r |
1438 |
real ( kind = dp ) :: a_k, b_k, c_k, d_k, dx |
1439 |
integer :: me_i, me_j |
1440 |
integer :: k |
1441 |
|
1442 |
integer :: iHash |
1443 |
|
1444 |
r = sqrt(rijsq) |
1445 |
|
1446 |
vpair = 0.0_dp |
1447 |
fpair(1:3) = 0.0_dp |
1448 |
|
1449 |
#ifdef IS_MPI |
1450 |
me_i = atid_row(i) |
1451 |
me_j = atid_col(j) |
1452 |
#else |
1453 |
me_i = atid(i) |
1454 |
me_j = atid(j) |
1455 |
#endif |
1456 |
|
1457 |
iHash = InteractionHash(me_i, me_j) |
1458 |
|
1459 |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1460 |
call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
1461 |
pot(VDW_POT), f, do_pot) |
1462 |
endif |
1463 |
|
1464 |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1465 |
call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
1466 |
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot) |
1467 |
endif |
1468 |
|
1469 |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1470 |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1471 |
pot(HB_POT), A, f, t, do_pot) |
1472 |
endif |
1473 |
|
1474 |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1475 |
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1476 |
pot(HB_POT), A, f, t, do_pot) |
1477 |
endif |
1478 |
|
1479 |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1480 |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1481 |
pot(VDW_POT), A, f, t, do_pot) |
1482 |
endif |
1483 |
|
1484 |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1485 |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1486 |
pot(VDW_POT), A, f, t, do_pot) |
1487 |
endif |
1488 |
|
1489 |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1490 |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1491 |
pot(METALLIC_POT), f, do_pot) |
1492 |
endif |
1493 |
|
1494 |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1495 |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1496 |
pot(VDW_POT), A, f, t, do_pot) |
1497 |
endif |
1498 |
|
1499 |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1500 |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1501 |
pot(VDW_POT), A, f, t, do_pot) |
1502 |
endif |
1503 |
|
1504 |
if ( iand(iHash, SC_PAIR).ne.0 ) then |
1505 |
call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
1506 |
pot(METALLIC_POT), f, do_pot) |
1507 |
endif |
1508 |
|
1509 |
end subroutine do_pair |
1510 |
|
1511 |
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, & |
1512 |
do_pot, do_stress, eFrame, A, f, t, pot) |
1513 |
|
1514 |
real( kind = dp ) :: sw |
1515 |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1516 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1517 |
real (kind=dp), dimension(9,nLocal) :: A |
1518 |
real (kind=dp), dimension(3,nLocal) :: f |
1519 |
real (kind=dp), dimension(3,nLocal) :: t |
1520 |
|
1521 |
logical, intent(inout) :: do_pot, do_stress |
1522 |
integer, intent(in) :: i, j |
1523 |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq, rCut |
1524 |
real ( kind = dp ) :: r, rc |
1525 |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1526 |
|
1527 |
integer :: me_i, me_j, iHash |
1528 |
|
1529 |
r = sqrt(rijsq) |
1530 |
|
1531 |
#ifdef IS_MPI |
1532 |
me_i = atid_row(i) |
1533 |
me_j = atid_col(j) |
1534 |
#else |
1535 |
me_i = atid(i) |
1536 |
me_j = atid(j) |
1537 |
#endif |
1538 |
|
1539 |
iHash = InteractionHash(me_i, me_j) |
1540 |
|
1541 |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1542 |
call calc_EAM_prepair_rho(i, j, d, r, rijsq) |
1543 |
endif |
1544 |
|
1545 |
if ( iand(iHash, SC_PAIR).ne.0 ) then |
1546 |
call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut ) |
1547 |
endif |
1548 |
|
1549 |
end subroutine do_prepair |
1550 |
|
1551 |
|
1552 |
subroutine do_preforce(nlocal,pot) |
1553 |
integer :: nlocal |
1554 |
real( kind = dp ),dimension(LR_POT_TYPES) :: pot |
1555 |
|
1556 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1557 |
call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT)) |
1558 |
endif |
1559 |
if (FF_uses_SC .and. SIM_uses_SC) then |
1560 |
call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT)) |
1561 |
endif |
1562 |
end subroutine do_preforce |
1563 |
|
1564 |
|
1565 |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
1566 |
|
1567 |
real (kind = dp), dimension(3) :: q_i |
1568 |
real (kind = dp), dimension(3) :: q_j |
1569 |
real ( kind = dp ), intent(out) :: r_sq |
1570 |
real( kind = dp ) :: d(3), scaled(3) |
1571 |
integer i |
1572 |
|
1573 |
d(1) = q_j(1) - q_i(1) |
1574 |
d(2) = q_j(2) - q_i(2) |
1575 |
d(3) = q_j(3) - q_i(3) |
1576 |
|
1577 |
! Wrap back into periodic box if necessary |
1578 |
if ( SIM_uses_PBC ) then |
1579 |
|
1580 |
if( .not.boxIsOrthorhombic ) then |
1581 |
! calc the scaled coordinates. |
1582 |
! scaled = matmul(HmatInv, d) |
1583 |
|
1584 |
scaled(1) = HmatInv(1,1)*d(1) + HmatInv(1,2)*d(2) + HmatInv(1,3)*d(3) |
1585 |
scaled(2) = HmatInv(2,1)*d(1) + HmatInv(2,2)*d(2) + HmatInv(2,3)*d(3) |
1586 |
scaled(3) = HmatInv(3,1)*d(1) + HmatInv(3,2)*d(2) + HmatInv(3,3)*d(3) |
1587 |
|
1588 |
! wrap the scaled coordinates |
1589 |
|
1590 |
scaled(1) = scaled(1) - anint(scaled(1), kind=dp) |
1591 |
scaled(2) = scaled(2) - anint(scaled(2), kind=dp) |
1592 |
scaled(3) = scaled(3) - anint(scaled(3), kind=dp) |
1593 |
|
1594 |
! calc the wrapped real coordinates from the wrapped scaled |
1595 |
! coordinates |
1596 |
! d = matmul(Hmat,scaled) |
1597 |
d(1)= Hmat(1,1)*scaled(1) + Hmat(1,2)*scaled(2) + Hmat(1,3)*scaled(3) |
1598 |
d(2)= Hmat(2,1)*scaled(1) + Hmat(2,2)*scaled(2) + Hmat(2,3)*scaled(3) |
1599 |
d(3)= Hmat(3,1)*scaled(1) + Hmat(3,2)*scaled(2) + Hmat(3,3)*scaled(3) |
1600 |
|
1601 |
else |
1602 |
! calc the scaled coordinates. |
1603 |
|
1604 |
scaled(1) = d(1) * HmatInv(1,1) |
1605 |
scaled(2) = d(2) * HmatInv(2,2) |
1606 |
scaled(3) = d(3) * HmatInv(3,3) |
1607 |
|
1608 |
! wrap the scaled coordinates |
1609 |
|
1610 |
scaled(1) = scaled(1) - anint(scaled(1), kind=dp) |
1611 |
scaled(2) = scaled(2) - anint(scaled(2), kind=dp) |
1612 |
scaled(3) = scaled(3) - anint(scaled(3), kind=dp) |
1613 |
|
1614 |
! calc the wrapped real coordinates from the wrapped scaled |
1615 |
! coordinates |
1616 |
|
1617 |
d(1) = scaled(1)*Hmat(1,1) |
1618 |
d(2) = scaled(2)*Hmat(2,2) |
1619 |
d(3) = scaled(3)*Hmat(3,3) |
1620 |
|
1621 |
endif |
1622 |
|
1623 |
endif |
1624 |
|
1625 |
r_sq = d(1)*d(1) + d(2)*d(2) + d(3)*d(3) |
1626 |
|
1627 |
end subroutine get_interatomic_vector |
1628 |
|
1629 |
subroutine zero_work_arrays() |
1630 |
|
1631 |
#ifdef IS_MPI |
1632 |
|
1633 |
q_Row = 0.0_dp |
1634 |
q_Col = 0.0_dp |
1635 |
|
1636 |
q_group_Row = 0.0_dp |
1637 |
q_group_Col = 0.0_dp |
1638 |
|
1639 |
eFrame_Row = 0.0_dp |
1640 |
eFrame_Col = 0.0_dp |
1641 |
|
1642 |
A_Row = 0.0_dp |
1643 |
A_Col = 0.0_dp |
1644 |
|
1645 |
f_Row = 0.0_dp |
1646 |
f_Col = 0.0_dp |
1647 |
f_Temp = 0.0_dp |
1648 |
|
1649 |
t_Row = 0.0_dp |
1650 |
t_Col = 0.0_dp |
1651 |
t_Temp = 0.0_dp |
1652 |
|
1653 |
pot_Row = 0.0_dp |
1654 |
pot_Col = 0.0_dp |
1655 |
pot_Temp = 0.0_dp |
1656 |
|
1657 |
#endif |
1658 |
|
1659 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1660 |
call clean_EAM() |
1661 |
endif |
1662 |
|
1663 |
end subroutine zero_work_arrays |
1664 |
|
1665 |
function skipThisPair(atom1, atom2) result(skip_it) |
1666 |
integer, intent(in) :: atom1 |
1667 |
integer, intent(in), optional :: atom2 |
1668 |
logical :: skip_it |
1669 |
integer :: unique_id_1, unique_id_2 |
1670 |
integer :: me_i,me_j |
1671 |
integer :: i |
1672 |
|
1673 |
skip_it = .false. |
1674 |
|
1675 |
!! there are a number of reasons to skip a pair or a particle |
1676 |
!! mostly we do this to exclude atoms who are involved in short |
1677 |
!! range interactions (bonds, bends, torsions), but we also need |
1678 |
!! to exclude some overcounted interactions that result from |
1679 |
!! the parallel decomposition |
1680 |
|
1681 |
#ifdef IS_MPI |
1682 |
!! in MPI, we have to look up the unique IDs for each atom |
1683 |
unique_id_1 = AtomRowToGlobal(atom1) |
1684 |
#else |
1685 |
!! in the normal loop, the atom numbers are unique |
1686 |
unique_id_1 = atom1 |
1687 |
#endif |
1688 |
|
1689 |
!! We were called with only one atom, so just check the global exclude |
1690 |
!! list for this atom |
1691 |
if (.not. present(atom2)) then |
1692 |
do i = 1, nExcludes_global |
1693 |
if (excludesGlobal(i) == unique_id_1) then |
1694 |
skip_it = .true. |
1695 |
return |
1696 |
end if |
1697 |
end do |
1698 |
return |
1699 |
end if |
1700 |
|
1701 |
#ifdef IS_MPI |
1702 |
unique_id_2 = AtomColToGlobal(atom2) |
1703 |
#else |
1704 |
unique_id_2 = atom2 |
1705 |
#endif |
1706 |
|
1707 |
#ifdef IS_MPI |
1708 |
!! this situation should only arise in MPI simulations |
1709 |
if (unique_id_1 == unique_id_2) then |
1710 |
skip_it = .true. |
1711 |
return |
1712 |
end if |
1713 |
|
1714 |
!! this prevents us from doing the pair on multiple processors |
1715 |
if (unique_id_1 < unique_id_2) then |
1716 |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1717 |
skip_it = .true. |
1718 |
return |
1719 |
endif |
1720 |
else |
1721 |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1722 |
skip_it = .true. |
1723 |
return |
1724 |
endif |
1725 |
endif |
1726 |
#endif |
1727 |
|
1728 |
!! the rest of these situations can happen in all simulations: |
1729 |
do i = 1, nExcludes_global |
1730 |
if ((excludesGlobal(i) == unique_id_1) .or. & |
1731 |
(excludesGlobal(i) == unique_id_2)) then |
1732 |
skip_it = .true. |
1733 |
return |
1734 |
endif |
1735 |
enddo |
1736 |
|
1737 |
do i = 1, nSkipsForAtom(atom1) |
1738 |
if (skipsForAtom(atom1, i) .eq. unique_id_2) then |
1739 |
skip_it = .true. |
1740 |
return |
1741 |
endif |
1742 |
end do |
1743 |
|
1744 |
return |
1745 |
end function skipThisPair |
1746 |
|
1747 |
function FF_UsesDirectionalAtoms() result(doesit) |
1748 |
logical :: doesit |
1749 |
doesit = FF_uses_DirectionalAtoms |
1750 |
end function FF_UsesDirectionalAtoms |
1751 |
|
1752 |
function FF_RequiresPrepairCalc() result(doesit) |
1753 |
logical :: doesit |
1754 |
doesit = FF_uses_EAM .or. FF_uses_SC & |
1755 |
.or. FF_uses_MEAM |
1756 |
end function FF_RequiresPrepairCalc |
1757 |
|
1758 |
#ifdef PROFILE |
1759 |
function getforcetime() result(totalforcetime) |
1760 |
real(kind=dp) :: totalforcetime |
1761 |
totalforcetime = forcetime |
1762 |
end function getforcetime |
1763 |
#endif |
1764 |
|
1765 |
!! This cleans componets of force arrays belonging only to fortran |
1766 |
|
1767 |
subroutine add_stress_tensor(dpair, fpair, tau) |
1768 |
|
1769 |
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
1770 |
real( kind = dp ), dimension(9), intent(inout) :: tau |
1771 |
|
1772 |
! because the d vector is the rj - ri vector, and |
1773 |
! because fx, fy, fz are the force on atom i, we need a |
1774 |
! negative sign here: |
1775 |
|
1776 |
tau(1) = tau(1) - dpair(1) * fpair(1) |
1777 |
tau(2) = tau(2) - dpair(1) * fpair(2) |
1778 |
tau(3) = tau(3) - dpair(1) * fpair(3) |
1779 |
tau(4) = tau(4) - dpair(2) * fpair(1) |
1780 |
tau(5) = tau(5) - dpair(2) * fpair(2) |
1781 |
tau(6) = tau(6) - dpair(2) * fpair(3) |
1782 |
tau(7) = tau(7) - dpair(3) * fpair(1) |
1783 |
tau(8) = tau(8) - dpair(3) * fpair(2) |
1784 |
tau(9) = tau(9) - dpair(3) * fpair(3) |
1785 |
|
1786 |
end subroutine add_stress_tensor |
1787 |
|
1788 |
end module doForces |