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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 1.50 2005-10-04 19:32:58 chrisfen Exp $, $Date: 2005-10-04 19:32:58 $, $Name: not supported by cvs2svn $, $Revision: 1.50 $ |
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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 reaction_field_module |
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use gb_pair |
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use shapes |
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use vector_class |
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use eam |
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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/fSwitchingFunction.h" |
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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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|
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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 :: haveRlist = .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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|
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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_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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|
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integer, save :: electrostaticSummationMethod |
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|
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public :: init_FF |
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public :: setDefaultCutoffs |
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public :: do_force_loop |
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public :: createInteractionHash |
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public :: createGtypeCutoffMap |
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public :: getStickyCut |
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public :: getStickyPowerCut |
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public :: getGayBerneCut |
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public :: getEAMCut |
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public :: getShapeCut |
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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 :: groupMaxCutoff |
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integer, dimension(:), allocatable :: groupToGtype |
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real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff |
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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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integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
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real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
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real(kind=dp),save :: listSkin |
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|
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contains |
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|
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subroutine createInteractionHash(status) |
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integer :: nAtypes |
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integer, intent(out) :: status |
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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 :: 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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real(kind=dp) :: myRcut |
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|
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status = 0 |
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|
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if (.not. associated(atypes)) then |
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call handleError("atype", "atypes was not present before call of createInteractionHash!") |
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status = -1 |
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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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status = -1 |
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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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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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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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|
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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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|
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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_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(stat) |
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|
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integer, intent(out), optional :: stat |
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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 :: GtypeFound |
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|
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integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
263 |
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
264 |
integer :: nGroupsInRow |
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real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
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real(kind=dp) :: biggestAtypeCutoff |
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|
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stat = 0 |
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if (.not. haveInteractionHash) then |
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call createInteractionHash(myStatus) |
271 |
if (myStatus .ne. 0) then |
272 |
write(default_error, *) 'createInteractionHash failed in doForces!' |
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stat = -1 |
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return |
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endif |
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endif |
277 |
#ifdef IS_MPI |
278 |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
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#endif |
280 |
nAtypes = getSize(atypes) |
281 |
! Set all of the initial cutoffs to zero. |
282 |
atypeMaxCutoff = 0.0_dp |
283 |
do i = 1, nAtypes |
284 |
if (SimHasAtype(i)) then |
285 |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
286 |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
287 |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
288 |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
289 |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
290 |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
291 |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
292 |
|
293 |
|
294 |
if (haveDefaultCutoffs) then |
295 |
atypeMaxCutoff(i) = defaultRcut |
296 |
else |
297 |
if (i_is_LJ) then |
298 |
thisRcut = getSigma(i) * 2.5_dp |
299 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
300 |
endif |
301 |
if (i_is_Elect) then |
302 |
thisRcut = defaultRcut |
303 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
304 |
endif |
305 |
if (i_is_Sticky) then |
306 |
thisRcut = getStickyCut(i) |
307 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
308 |
endif |
309 |
if (i_is_StickyP) then |
310 |
thisRcut = getStickyPowerCut(i) |
311 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
312 |
endif |
313 |
if (i_is_GB) then |
314 |
thisRcut = getGayBerneCut(i) |
315 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
316 |
endif |
317 |
if (i_is_EAM) then |
318 |
thisRcut = getEAMCut(i) |
319 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
320 |
endif |
321 |
if (i_is_Shape) then |
322 |
thisRcut = getShapeCut(i) |
323 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
324 |
endif |
325 |
endif |
326 |
|
327 |
|
328 |
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
329 |
biggestAtypeCutoff = atypeMaxCutoff(i) |
330 |
endif |
331 |
|
332 |
endif |
333 |
enddo |
334 |
|
335 |
nGroupTypes = 0 |
336 |
|
337 |
istart = 1 |
338 |
#ifdef IS_MPI |
339 |
iend = nGroupsInRow |
340 |
#else |
341 |
iend = nGroups |
342 |
#endif |
343 |
|
344 |
!! allocate the groupToGtype and gtypeMaxCutoff here. |
345 |
if(.not.allocated(groupToGtype)) then |
346 |
allocate(groupToGtype(iend)) |
347 |
allocate(groupMaxCutoff(iend)) |
348 |
allocate(gtypeMaxCutoff(iend)) |
349 |
groupMaxCutoff = 0.0_dp |
350 |
gtypeMaxCutoff = 0.0_dp |
351 |
endif |
352 |
!! first we do a single loop over the cutoff groups to find the |
353 |
!! largest cutoff for any atypes present in this group. We also |
354 |
!! create gtypes at this point. |
355 |
|
356 |
tol = 1.0d-6 |
357 |
|
358 |
do i = istart, iend |
359 |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
360 |
groupMaxCutoff(i) = 0.0_dp |
361 |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
362 |
atom1 = groupListRow(ia) |
363 |
#ifdef IS_MPI |
364 |
me_i = atid_row(atom1) |
365 |
#else |
366 |
me_i = atid(atom1) |
367 |
#endif |
368 |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
369 |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
370 |
endif |
371 |
enddo |
372 |
|
373 |
if (nGroupTypes.eq.0) then |
374 |
nGroupTypes = nGroupTypes + 1 |
375 |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
376 |
groupToGtype(i) = nGroupTypes |
377 |
else |
378 |
GtypeFound = .false. |
379 |
do g = 1, nGroupTypes |
380 |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
381 |
groupToGtype(i) = g |
382 |
GtypeFound = .true. |
383 |
endif |
384 |
enddo |
385 |
if (.not.GtypeFound) then |
386 |
nGroupTypes = nGroupTypes + 1 |
387 |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
388 |
groupToGtype(i) = nGroupTypes |
389 |
endif |
390 |
endif |
391 |
enddo |
392 |
|
393 |
!! allocate the gtypeCutoffMap here. |
394 |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
395 |
!! then we do a double loop over all the group TYPES to find the cutoff |
396 |
!! map between groups of two types |
397 |
|
398 |
do i = 1, nGroupTypes |
399 |
do j = 1, nGroupTypes |
400 |
|
401 |
select case(cutoffPolicy) |
402 |
case(TRADITIONAL_CUTOFF_POLICY) |
403 |
thisRcut = maxval(gtypeMaxCutoff) |
404 |
case(MIX_CUTOFF_POLICY) |
405 |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
406 |
case(MAX_CUTOFF_POLICY) |
407 |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
408 |
case default |
409 |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
410 |
return |
411 |
end select |
412 |
gtypeCutoffMap(i,j)%rcut = thisRcut |
413 |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
414 |
skin = defaultRlist - defaultRcut |
415 |
listSkin = skin ! set neighbor list skin thickness |
416 |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
417 |
|
418 |
! sanity check |
419 |
|
420 |
if (haveDefaultCutoffs) then |
421 |
if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then |
422 |
call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff") |
423 |
endif |
424 |
endif |
425 |
enddo |
426 |
enddo |
427 |
|
428 |
haveGtypeCutoffMap = .true. |
429 |
end subroutine createGtypeCutoffMap |
430 |
|
431 |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
432 |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
433 |
integer, intent(in) :: cutPolicy |
434 |
|
435 |
defaultRcut = defRcut |
436 |
defaultRsw = defRsw |
437 |
defaultRlist = defRlist |
438 |
cutoffPolicy = cutPolicy |
439 |
|
440 |
haveDefaultCutoffs = .true. |
441 |
end subroutine setDefaultCutoffs |
442 |
|
443 |
subroutine setCutoffPolicy(cutPolicy) |
444 |
|
445 |
integer, intent(in) :: cutPolicy |
446 |
cutoffPolicy = cutPolicy |
447 |
call createGtypeCutoffMap() |
448 |
end subroutine setCutoffPolicy |
449 |
|
450 |
|
451 |
subroutine setSimVariables() |
452 |
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
453 |
SIM_uses_EAM = SimUsesEAM() |
454 |
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
455 |
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
456 |
SIM_uses_PBC = SimUsesPBC() |
457 |
|
458 |
haveSIMvariables = .true. |
459 |
|
460 |
return |
461 |
end subroutine setSimVariables |
462 |
|
463 |
subroutine doReadyCheck(error) |
464 |
integer, intent(out) :: error |
465 |
|
466 |
integer :: myStatus |
467 |
|
468 |
error = 0 |
469 |
|
470 |
if (.not. haveInteractionHash) then |
471 |
myStatus = 0 |
472 |
call createInteractionHash(myStatus) |
473 |
if (myStatus .ne. 0) then |
474 |
write(default_error, *) 'createInteractionHash failed in doForces!' |
475 |
error = -1 |
476 |
return |
477 |
endif |
478 |
endif |
479 |
|
480 |
if (.not. haveGtypeCutoffMap) then |
481 |
myStatus = 0 |
482 |
call createGtypeCutoffMap(myStatus) |
483 |
if (myStatus .ne. 0) then |
484 |
write(default_error, *) 'createGtypeCutoffMap failed in doForces!' |
485 |
error = -1 |
486 |
return |
487 |
endif |
488 |
endif |
489 |
|
490 |
if (.not. haveSIMvariables) then |
491 |
call setSimVariables() |
492 |
endif |
493 |
|
494 |
! if (.not. haveRlist) then |
495 |
! write(default_error, *) 'rList has not been set in doForces!' |
496 |
! error = -1 |
497 |
! return |
498 |
! endif |
499 |
|
500 |
if (.not. haveNeighborList) then |
501 |
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
502 |
error = -1 |
503 |
return |
504 |
end if |
505 |
|
506 |
if (.not. haveSaneForceField) then |
507 |
write(default_error, *) 'Force Field is not sane in doForces!' |
508 |
error = -1 |
509 |
return |
510 |
end if |
511 |
|
512 |
#ifdef IS_MPI |
513 |
if (.not. isMPISimSet()) then |
514 |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
515 |
error = -1 |
516 |
return |
517 |
endif |
518 |
#endif |
519 |
return |
520 |
end subroutine doReadyCheck |
521 |
|
522 |
|
523 |
subroutine init_FF(thisESM, thisStat) |
524 |
|
525 |
integer, intent(in) :: thisESM |
526 |
integer, intent(out) :: thisStat |
527 |
integer :: my_status, nMatches |
528 |
integer, pointer :: MatchList(:) => null() |
529 |
real(kind=dp) :: rcut, rrf, rt, dielect |
530 |
|
531 |
!! assume things are copacetic, unless they aren't |
532 |
thisStat = 0 |
533 |
|
534 |
electrostaticSummationMethod = thisESM |
535 |
|
536 |
!! init_FF is called *after* all of the atom types have been |
537 |
!! defined in atype_module using the new_atype subroutine. |
538 |
!! |
539 |
!! this will scan through the known atypes and figure out what |
540 |
!! interactions are used by the force field. |
541 |
|
542 |
FF_uses_DirectionalAtoms = .false. |
543 |
FF_uses_Dipoles = .false. |
544 |
FF_uses_GayBerne = .false. |
545 |
FF_uses_EAM = .false. |
546 |
|
547 |
call getMatchingElementList(atypes, "is_Directional", .true., & |
548 |
nMatches, MatchList) |
549 |
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
550 |
|
551 |
call getMatchingElementList(atypes, "is_Dipole", .true., & |
552 |
nMatches, MatchList) |
553 |
if (nMatches .gt. 0) FF_uses_Dipoles = .true. |
554 |
|
555 |
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
556 |
nMatches, MatchList) |
557 |
if (nMatches .gt. 0) FF_uses_GayBerne = .true. |
558 |
|
559 |
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
560 |
if (nMatches .gt. 0) FF_uses_EAM = .true. |
561 |
|
562 |
|
563 |
haveSaneForceField = .true. |
564 |
|
565 |
!! check to make sure the reaction field setting makes sense |
566 |
|
567 |
if (FF_uses_Dipoles) then |
568 |
if (electrostaticSummationMethod == REACTION_FIELD) then |
569 |
dielect = getDielect() |
570 |
call initialize_rf(dielect) |
571 |
endif |
572 |
else |
573 |
if (electrostaticSummationMethod == REACTION_FIELD) then |
574 |
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
575 |
thisStat = -1 |
576 |
haveSaneForceField = .false. |
577 |
return |
578 |
endif |
579 |
endif |
580 |
|
581 |
if (FF_uses_EAM) then |
582 |
call init_EAM_FF(my_status) |
583 |
if (my_status /= 0) then |
584 |
write(default_error, *) "init_EAM_FF returned a bad status" |
585 |
thisStat = -1 |
586 |
haveSaneForceField = .false. |
587 |
return |
588 |
end if |
589 |
endif |
590 |
|
591 |
if (FF_uses_GayBerne) then |
592 |
call check_gb_pair_FF(my_status) |
593 |
if (my_status .ne. 0) then |
594 |
thisStat = -1 |
595 |
haveSaneForceField = .false. |
596 |
return |
597 |
endif |
598 |
endif |
599 |
|
600 |
if (.not. haveNeighborList) then |
601 |
!! Create neighbor lists |
602 |
call expandNeighborList(nLocal, my_status) |
603 |
if (my_Status /= 0) then |
604 |
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
605 |
thisStat = -1 |
606 |
return |
607 |
endif |
608 |
haveNeighborList = .true. |
609 |
endif |
610 |
|
611 |
end subroutine init_FF |
612 |
|
613 |
|
614 |
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
615 |
!-------------------------------------------------------------> |
616 |
subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, & |
617 |
do_pot_c, do_stress_c, error) |
618 |
!! Position array provided by C, dimensioned by getNlocal |
619 |
real ( kind = dp ), dimension(3, nLocal) :: q |
620 |
!! molecular center-of-mass position array |
621 |
real ( kind = dp ), dimension(3, nGroups) :: q_group |
622 |
!! Rotation Matrix for each long range particle in simulation. |
623 |
real( kind = dp), dimension(9, nLocal) :: A |
624 |
!! Unit vectors for dipoles (lab frame) |
625 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
626 |
!! Force array provided by C, dimensioned by getNlocal |
627 |
real ( kind = dp ), dimension(3,nLocal) :: f |
628 |
!! Torsion array provided by C, dimensioned by getNlocal |
629 |
real( kind = dp ), dimension(3,nLocal) :: t |
630 |
|
631 |
!! Stress Tensor |
632 |
real( kind = dp), dimension(9) :: tau |
633 |
real ( kind = dp ) :: pot |
634 |
logical ( kind = 2) :: do_pot_c, do_stress_c |
635 |
logical :: do_pot |
636 |
logical :: do_stress |
637 |
logical :: in_switching_region |
638 |
#ifdef IS_MPI |
639 |
real( kind = DP ) :: pot_local |
640 |
integer :: nAtomsInRow |
641 |
integer :: nAtomsInCol |
642 |
integer :: nprocs |
643 |
integer :: nGroupsInRow |
644 |
integer :: nGroupsInCol |
645 |
#endif |
646 |
integer :: natoms |
647 |
logical :: update_nlist |
648 |
integer :: i, j, jstart, jend, jnab |
649 |
integer :: istart, iend |
650 |
integer :: ia, jb, atom1, atom2 |
651 |
integer :: nlist |
652 |
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij |
653 |
real( kind = DP ) :: sw, dswdr, swderiv, mf |
654 |
real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij |
655 |
real(kind=dp) :: rfpot, mu_i, virial |
656 |
integer :: me_i, me_j, n_in_i, n_in_j |
657 |
logical :: is_dp_i |
658 |
integer :: neighborListSize |
659 |
integer :: listerror, error |
660 |
integer :: localError |
661 |
integer :: propPack_i, propPack_j |
662 |
integer :: loopStart, loopEnd, loop |
663 |
integer :: iHash |
664 |
|
665 |
|
666 |
!! initialize local variables |
667 |
|
668 |
#ifdef IS_MPI |
669 |
pot_local = 0.0_dp |
670 |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
671 |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
672 |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
673 |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
674 |
#else |
675 |
natoms = nlocal |
676 |
#endif |
677 |
|
678 |
call doReadyCheck(localError) |
679 |
if ( localError .ne. 0 ) then |
680 |
call handleError("do_force_loop", "Not Initialized") |
681 |
error = -1 |
682 |
return |
683 |
end if |
684 |
call zero_work_arrays() |
685 |
|
686 |
do_pot = do_pot_c |
687 |
do_stress = do_stress_c |
688 |
|
689 |
! Gather all information needed by all force loops: |
690 |
|
691 |
#ifdef IS_MPI |
692 |
|
693 |
call gather(q, q_Row, plan_atom_row_3d) |
694 |
call gather(q, q_Col, plan_atom_col_3d) |
695 |
|
696 |
call gather(q_group, q_group_Row, plan_group_row_3d) |
697 |
call gather(q_group, q_group_Col, plan_group_col_3d) |
698 |
|
699 |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
700 |
call gather(eFrame, eFrame_Row, plan_atom_row_rotation) |
701 |
call gather(eFrame, eFrame_Col, plan_atom_col_rotation) |
702 |
|
703 |
call gather(A, A_Row, plan_atom_row_rotation) |
704 |
call gather(A, A_Col, plan_atom_col_rotation) |
705 |
endif |
706 |
|
707 |
#endif |
708 |
|
709 |
!! Begin force loop timing: |
710 |
#ifdef PROFILE |
711 |
call cpu_time(forceTimeInitial) |
712 |
nloops = nloops + 1 |
713 |
#endif |
714 |
|
715 |
loopEnd = PAIR_LOOP |
716 |
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
717 |
loopStart = PREPAIR_LOOP |
718 |
else |
719 |
loopStart = PAIR_LOOP |
720 |
endif |
721 |
|
722 |
do loop = loopStart, loopEnd |
723 |
|
724 |
! See if we need to update neighbor lists |
725 |
! (but only on the first time through): |
726 |
if (loop .eq. loopStart) then |
727 |
#ifdef IS_MPI |
728 |
call checkNeighborList(nGroupsInRow, q_group_row, listSkin, & |
729 |
update_nlist) |
730 |
#else |
731 |
call checkNeighborList(nGroups, q_group, listSkin, & |
732 |
update_nlist) |
733 |
#endif |
734 |
endif |
735 |
|
736 |
if (update_nlist) then |
737 |
!! save current configuration and construct neighbor list |
738 |
#ifdef IS_MPI |
739 |
call saveNeighborList(nGroupsInRow, q_group_row) |
740 |
#else |
741 |
call saveNeighborList(nGroups, q_group) |
742 |
#endif |
743 |
neighborListSize = size(list) |
744 |
nlist = 0 |
745 |
endif |
746 |
|
747 |
istart = 1 |
748 |
#ifdef IS_MPI |
749 |
iend = nGroupsInRow |
750 |
#else |
751 |
iend = nGroups - 1 |
752 |
#endif |
753 |
outer: do i = istart, iend |
754 |
|
755 |
if (update_nlist) point(i) = nlist + 1 |
756 |
|
757 |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
758 |
|
759 |
if (update_nlist) then |
760 |
#ifdef IS_MPI |
761 |
jstart = 1 |
762 |
jend = nGroupsInCol |
763 |
#else |
764 |
jstart = i+1 |
765 |
jend = nGroups |
766 |
#endif |
767 |
else |
768 |
jstart = point(i) |
769 |
jend = point(i+1) - 1 |
770 |
! make sure group i has neighbors |
771 |
if (jstart .gt. jend) cycle outer |
772 |
endif |
773 |
|
774 |
do jnab = jstart, jend |
775 |
if (update_nlist) then |
776 |
j = jnab |
777 |
else |
778 |
j = list(jnab) |
779 |
endif |
780 |
|
781 |
#ifdef IS_MPI |
782 |
me_j = atid_col(j) |
783 |
call get_interatomic_vector(q_group_Row(:,i), & |
784 |
q_group_Col(:,j), d_grp, rgrpsq) |
785 |
#else |
786 |
me_j = atid(j) |
787 |
call get_interatomic_vector(q_group(:,i), & |
788 |
q_group(:,j), d_grp, rgrpsq) |
789 |
#endif |
790 |
|
791 |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
792 |
if (update_nlist) then |
793 |
nlist = nlist + 1 |
794 |
|
795 |
if (nlist > neighborListSize) then |
796 |
#ifdef IS_MPI |
797 |
call expandNeighborList(nGroupsInRow, listerror) |
798 |
#else |
799 |
call expandNeighborList(nGroups, listerror) |
800 |
#endif |
801 |
if (listerror /= 0) then |
802 |
error = -1 |
803 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
804 |
return |
805 |
end if |
806 |
neighborListSize = size(list) |
807 |
endif |
808 |
|
809 |
list(nlist) = j |
810 |
endif |
811 |
|
812 |
if (loop .eq. PAIR_LOOP) then |
813 |
vij = 0.0d0 |
814 |
fij(1:3) = 0.0d0 |
815 |
endif |
816 |
|
817 |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
818 |
in_switching_region) |
819 |
|
820 |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
821 |
|
822 |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
823 |
|
824 |
atom1 = groupListRow(ia) |
825 |
|
826 |
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
827 |
|
828 |
atom2 = groupListCol(jb) |
829 |
|
830 |
if (skipThisPair(atom1, atom2)) cycle inner |
831 |
|
832 |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
833 |
d_atm(1:3) = d_grp(1:3) |
834 |
ratmsq = rgrpsq |
835 |
else |
836 |
#ifdef IS_MPI |
837 |
call get_interatomic_vector(q_Row(:,atom1), & |
838 |
q_Col(:,atom2), d_atm, ratmsq) |
839 |
#else |
840 |
call get_interatomic_vector(q(:,atom1), & |
841 |
q(:,atom2), d_atm, ratmsq) |
842 |
#endif |
843 |
endif |
844 |
|
845 |
if (loop .eq. PREPAIR_LOOP) then |
846 |
#ifdef IS_MPI |
847 |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
848 |
rgrpsq, d_grp, do_pot, do_stress, & |
849 |
eFrame, A, f, t, pot_local) |
850 |
#else |
851 |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
852 |
rgrpsq, d_grp, do_pot, do_stress, & |
853 |
eFrame, A, f, t, pot) |
854 |
#endif |
855 |
else |
856 |
#ifdef IS_MPI |
857 |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
858 |
do_pot, & |
859 |
eFrame, A, f, t, pot_local, vpair, fpair) |
860 |
#else |
861 |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
862 |
do_pot, & |
863 |
eFrame, A, f, t, pot, vpair, fpair) |
864 |
#endif |
865 |
|
866 |
vij = vij + vpair |
867 |
fij(1:3) = fij(1:3) + fpair(1:3) |
868 |
endif |
869 |
enddo inner |
870 |
enddo |
871 |
|
872 |
if (loop .eq. PAIR_LOOP) then |
873 |
if (in_switching_region) then |
874 |
swderiv = vij*dswdr/rgrp |
875 |
fij(1) = fij(1) + swderiv*d_grp(1) |
876 |
fij(2) = fij(2) + swderiv*d_grp(2) |
877 |
fij(3) = fij(3) + swderiv*d_grp(3) |
878 |
|
879 |
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
880 |
atom1=groupListRow(ia) |
881 |
mf = mfactRow(atom1) |
882 |
#ifdef IS_MPI |
883 |
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
884 |
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
885 |
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
886 |
#else |
887 |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
888 |
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
889 |
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
890 |
#endif |
891 |
enddo |
892 |
|
893 |
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
894 |
atom2=groupListCol(jb) |
895 |
mf = mfactCol(atom2) |
896 |
#ifdef IS_MPI |
897 |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
898 |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
899 |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
900 |
#else |
901 |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
902 |
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
903 |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
904 |
#endif |
905 |
enddo |
906 |
endif |
907 |
|
908 |
if (do_stress) call add_stress_tensor(d_grp, fij) |
909 |
endif |
910 |
end if |
911 |
enddo |
912 |
|
913 |
enddo outer |
914 |
|
915 |
if (update_nlist) then |
916 |
#ifdef IS_MPI |
917 |
point(nGroupsInRow + 1) = nlist + 1 |
918 |
#else |
919 |
point(nGroups) = nlist + 1 |
920 |
#endif |
921 |
if (loop .eq. PREPAIR_LOOP) then |
922 |
! we just did the neighbor list update on the first |
923 |
! pass, so we don't need to do it |
924 |
! again on the second pass |
925 |
update_nlist = .false. |
926 |
endif |
927 |
endif |
928 |
|
929 |
if (loop .eq. PREPAIR_LOOP) then |
930 |
call do_preforce(nlocal, pot) |
931 |
endif |
932 |
|
933 |
enddo |
934 |
|
935 |
!! Do timing |
936 |
#ifdef PROFILE |
937 |
call cpu_time(forceTimeFinal) |
938 |
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
939 |
#endif |
940 |
|
941 |
#ifdef IS_MPI |
942 |
!!distribute forces |
943 |
|
944 |
f_temp = 0.0_dp |
945 |
call scatter(f_Row,f_temp,plan_atom_row_3d) |
946 |
do i = 1,nlocal |
947 |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
948 |
end do |
949 |
|
950 |
f_temp = 0.0_dp |
951 |
call scatter(f_Col,f_temp,plan_atom_col_3d) |
952 |
do i = 1,nlocal |
953 |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
954 |
end do |
955 |
|
956 |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
957 |
t_temp = 0.0_dp |
958 |
call scatter(t_Row,t_temp,plan_atom_row_3d) |
959 |
do i = 1,nlocal |
960 |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
961 |
end do |
962 |
t_temp = 0.0_dp |
963 |
call scatter(t_Col,t_temp,plan_atom_col_3d) |
964 |
|
965 |
do i = 1,nlocal |
966 |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
967 |
end do |
968 |
endif |
969 |
|
970 |
if (do_pot) then |
971 |
! scatter/gather pot_row into the members of my column |
972 |
call scatter(pot_Row, pot_Temp, plan_atom_row) |
973 |
|
974 |
! scatter/gather pot_local into all other procs |
975 |
! add resultant to get total pot |
976 |
do i = 1, nlocal |
977 |
pot_local = pot_local + pot_Temp(i) |
978 |
enddo |
979 |
|
980 |
pot_Temp = 0.0_DP |
981 |
|
982 |
call scatter(pot_Col, pot_Temp, plan_atom_col) |
983 |
do i = 1, nlocal |
984 |
pot_local = pot_local + pot_Temp(i) |
985 |
enddo |
986 |
|
987 |
endif |
988 |
#endif |
989 |
|
990 |
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
991 |
|
992 |
if (electrostaticSummationMethod == REACTION_FIELD) then |
993 |
|
994 |
#ifdef IS_MPI |
995 |
call scatter(rf_Row,rf,plan_atom_row_3d) |
996 |
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
997 |
do i = 1,nlocal |
998 |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
999 |
end do |
1000 |
#endif |
1001 |
|
1002 |
do i = 1, nLocal |
1003 |
|
1004 |
rfpot = 0.0_DP |
1005 |
#ifdef IS_MPI |
1006 |
me_i = atid_row(i) |
1007 |
#else |
1008 |
me_i = atid(i) |
1009 |
#endif |
1010 |
iHash = InteractionHash(me_i,me_j) |
1011 |
|
1012 |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1013 |
|
1014 |
mu_i = getDipoleMoment(me_i) |
1015 |
|
1016 |
!! The reaction field needs to include a self contribution |
1017 |
!! to the field: |
1018 |
call accumulate_self_rf(i, mu_i, eFrame) |
1019 |
!! Get the reaction field contribution to the |
1020 |
!! potential and torques: |
1021 |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
1022 |
#ifdef IS_MPI |
1023 |
pot_local = pot_local + rfpot |
1024 |
#else |
1025 |
pot = pot + rfpot |
1026 |
|
1027 |
#endif |
1028 |
endif |
1029 |
enddo |
1030 |
endif |
1031 |
endif |
1032 |
|
1033 |
|
1034 |
#ifdef IS_MPI |
1035 |
|
1036 |
if (do_pot) then |
1037 |
pot = pot + pot_local |
1038 |
!! we assume the c code will do the allreduce to get the total potential |
1039 |
!! we could do it right here if we needed to... |
1040 |
endif |
1041 |
|
1042 |
if (do_stress) then |
1043 |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
1044 |
mpi_comm_world,mpi_err) |
1045 |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
1046 |
mpi_comm_world,mpi_err) |
1047 |
endif |
1048 |
|
1049 |
#else |
1050 |
|
1051 |
if (do_stress) then |
1052 |
tau = tau_Temp |
1053 |
virial = virial_Temp |
1054 |
endif |
1055 |
|
1056 |
#endif |
1057 |
|
1058 |
end subroutine do_force_loop |
1059 |
|
1060 |
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
1061 |
eFrame, A, f, t, pot, vpair, fpair) |
1062 |
|
1063 |
real( kind = dp ) :: pot, vpair, sw |
1064 |
real( kind = dp ), dimension(3) :: fpair |
1065 |
real( kind = dp ), dimension(nLocal) :: mfact |
1066 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1067 |
real( kind = dp ), dimension(9,nLocal) :: A |
1068 |
real( kind = dp ), dimension(3,nLocal) :: f |
1069 |
real( kind = dp ), dimension(3,nLocal) :: t |
1070 |
|
1071 |
logical, intent(inout) :: do_pot |
1072 |
integer, intent(in) :: i, j |
1073 |
real ( kind = dp ), intent(inout) :: rijsq |
1074 |
real ( kind = dp ) :: r |
1075 |
real ( kind = dp ), intent(inout) :: d(3) |
1076 |
integer :: me_i, me_j |
1077 |
|
1078 |
integer :: iHash |
1079 |
|
1080 |
r = sqrt(rijsq) |
1081 |
vpair = 0.0d0 |
1082 |
fpair(1:3) = 0.0d0 |
1083 |
|
1084 |
#ifdef IS_MPI |
1085 |
me_i = atid_row(i) |
1086 |
me_j = atid_col(j) |
1087 |
#else |
1088 |
me_i = atid(i) |
1089 |
me_j = atid(j) |
1090 |
#endif |
1091 |
|
1092 |
iHash = InteractionHash(me_i, me_j) |
1093 |
|
1094 |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1095 |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
1096 |
endif |
1097 |
|
1098 |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1099 |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1100 |
pot, eFrame, f, t, do_pot) |
1101 |
|
1102 |
if (electrostaticSummationMethod == REACTION_FIELD) then |
1103 |
|
1104 |
! CHECK ME (RF needs to know about all electrostatic types) |
1105 |
call accumulate_rf(i, j, r, eFrame, sw) |
1106 |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
1107 |
endif |
1108 |
|
1109 |
endif |
1110 |
|
1111 |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1112 |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1113 |
pot, A, f, t, do_pot) |
1114 |
endif |
1115 |
|
1116 |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1117 |
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1118 |
pot, A, f, t, do_pot) |
1119 |
endif |
1120 |
|
1121 |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1122 |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1123 |
pot, A, f, t, do_pot) |
1124 |
endif |
1125 |
|
1126 |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1127 |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1128 |
! pot, A, f, t, do_pot) |
1129 |
endif |
1130 |
|
1131 |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1132 |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
1133 |
do_pot) |
1134 |
endif |
1135 |
|
1136 |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1137 |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1138 |
pot, A, f, t, do_pot) |
1139 |
endif |
1140 |
|
1141 |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1142 |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1143 |
pot, A, f, t, do_pot) |
1144 |
endif |
1145 |
|
1146 |
end subroutine do_pair |
1147 |
|
1148 |
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
1149 |
do_pot, do_stress, eFrame, A, f, t, pot) |
1150 |
|
1151 |
real( kind = dp ) :: pot, sw |
1152 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1153 |
real (kind=dp), dimension(9,nLocal) :: A |
1154 |
real (kind=dp), dimension(3,nLocal) :: f |
1155 |
real (kind=dp), dimension(3,nLocal) :: t |
1156 |
|
1157 |
logical, intent(inout) :: do_pot, do_stress |
1158 |
integer, intent(in) :: i, j |
1159 |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
1160 |
real ( kind = dp ) :: r, rc |
1161 |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1162 |
|
1163 |
integer :: me_i, me_j, iHash |
1164 |
|
1165 |
r = sqrt(rijsq) |
1166 |
|
1167 |
#ifdef IS_MPI |
1168 |
me_i = atid_row(i) |
1169 |
me_j = atid_col(j) |
1170 |
#else |
1171 |
me_i = atid(i) |
1172 |
me_j = atid(j) |
1173 |
#endif |
1174 |
|
1175 |
iHash = InteractionHash(me_i, me_j) |
1176 |
|
1177 |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1178 |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1179 |
endif |
1180 |
|
1181 |
end subroutine do_prepair |
1182 |
|
1183 |
|
1184 |
subroutine do_preforce(nlocal,pot) |
1185 |
integer :: nlocal |
1186 |
real( kind = dp ) :: pot |
1187 |
|
1188 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1189 |
call calc_EAM_preforce_Frho(nlocal,pot) |
1190 |
endif |
1191 |
|
1192 |
|
1193 |
end subroutine do_preforce |
1194 |
|
1195 |
|
1196 |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
1197 |
|
1198 |
real (kind = dp), dimension(3) :: q_i |
1199 |
real (kind = dp), dimension(3) :: q_j |
1200 |
real ( kind = dp ), intent(out) :: r_sq |
1201 |
real( kind = dp ) :: d(3), scaled(3) |
1202 |
integer i |
1203 |
|
1204 |
d(1:3) = q_j(1:3) - q_i(1:3) |
1205 |
|
1206 |
! Wrap back into periodic box if necessary |
1207 |
if ( SIM_uses_PBC ) then |
1208 |
|
1209 |
if( .not.boxIsOrthorhombic ) then |
1210 |
! calc the scaled coordinates. |
1211 |
|
1212 |
scaled = matmul(HmatInv, d) |
1213 |
|
1214 |
! wrap the scaled coordinates |
1215 |
|
1216 |
scaled = scaled - anint(scaled) |
1217 |
|
1218 |
|
1219 |
! calc the wrapped real coordinates from the wrapped scaled |
1220 |
! coordinates |
1221 |
|
1222 |
d = matmul(Hmat,scaled) |
1223 |
|
1224 |
else |
1225 |
! calc the scaled coordinates. |
1226 |
|
1227 |
do i = 1, 3 |
1228 |
scaled(i) = d(i) * HmatInv(i,i) |
1229 |
|
1230 |
! wrap the scaled coordinates |
1231 |
|
1232 |
scaled(i) = scaled(i) - anint(scaled(i)) |
1233 |
|
1234 |
! calc the wrapped real coordinates from the wrapped scaled |
1235 |
! coordinates |
1236 |
|
1237 |
d(i) = scaled(i)*Hmat(i,i) |
1238 |
enddo |
1239 |
endif |
1240 |
|
1241 |
endif |
1242 |
|
1243 |
r_sq = dot_product(d,d) |
1244 |
|
1245 |
end subroutine get_interatomic_vector |
1246 |
|
1247 |
subroutine zero_work_arrays() |
1248 |
|
1249 |
#ifdef IS_MPI |
1250 |
|
1251 |
q_Row = 0.0_dp |
1252 |
q_Col = 0.0_dp |
1253 |
|
1254 |
q_group_Row = 0.0_dp |
1255 |
q_group_Col = 0.0_dp |
1256 |
|
1257 |
eFrame_Row = 0.0_dp |
1258 |
eFrame_Col = 0.0_dp |
1259 |
|
1260 |
A_Row = 0.0_dp |
1261 |
A_Col = 0.0_dp |
1262 |
|
1263 |
f_Row = 0.0_dp |
1264 |
f_Col = 0.0_dp |
1265 |
f_Temp = 0.0_dp |
1266 |
|
1267 |
t_Row = 0.0_dp |
1268 |
t_Col = 0.0_dp |
1269 |
t_Temp = 0.0_dp |
1270 |
|
1271 |
pot_Row = 0.0_dp |
1272 |
pot_Col = 0.0_dp |
1273 |
pot_Temp = 0.0_dp |
1274 |
|
1275 |
rf_Row = 0.0_dp |
1276 |
rf_Col = 0.0_dp |
1277 |
rf_Temp = 0.0_dp |
1278 |
|
1279 |
#endif |
1280 |
|
1281 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1282 |
call clean_EAM() |
1283 |
endif |
1284 |
|
1285 |
rf = 0.0_dp |
1286 |
tau_Temp = 0.0_dp |
1287 |
virial_Temp = 0.0_dp |
1288 |
end subroutine zero_work_arrays |
1289 |
|
1290 |
function skipThisPair(atom1, atom2) result(skip_it) |
1291 |
integer, intent(in) :: atom1 |
1292 |
integer, intent(in), optional :: atom2 |
1293 |
logical :: skip_it |
1294 |
integer :: unique_id_1, unique_id_2 |
1295 |
integer :: me_i,me_j |
1296 |
integer :: i |
1297 |
|
1298 |
skip_it = .false. |
1299 |
|
1300 |
!! there are a number of reasons to skip a pair or a particle |
1301 |
!! mostly we do this to exclude atoms who are involved in short |
1302 |
!! range interactions (bonds, bends, torsions), but we also need |
1303 |
!! to exclude some overcounted interactions that result from |
1304 |
!! the parallel decomposition |
1305 |
|
1306 |
#ifdef IS_MPI |
1307 |
!! in MPI, we have to look up the unique IDs for each atom |
1308 |
unique_id_1 = AtomRowToGlobal(atom1) |
1309 |
#else |
1310 |
!! in the normal loop, the atom numbers are unique |
1311 |
unique_id_1 = atom1 |
1312 |
#endif |
1313 |
|
1314 |
!! We were called with only one atom, so just check the global exclude |
1315 |
!! list for this atom |
1316 |
if (.not. present(atom2)) then |
1317 |
do i = 1, nExcludes_global |
1318 |
if (excludesGlobal(i) == unique_id_1) then |
1319 |
skip_it = .true. |
1320 |
return |
1321 |
end if |
1322 |
end do |
1323 |
return |
1324 |
end if |
1325 |
|
1326 |
#ifdef IS_MPI |
1327 |
unique_id_2 = AtomColToGlobal(atom2) |
1328 |
#else |
1329 |
unique_id_2 = atom2 |
1330 |
#endif |
1331 |
|
1332 |
#ifdef IS_MPI |
1333 |
!! this situation should only arise in MPI simulations |
1334 |
if (unique_id_1 == unique_id_2) then |
1335 |
skip_it = .true. |
1336 |
return |
1337 |
end if |
1338 |
|
1339 |
!! this prevents us from doing the pair on multiple processors |
1340 |
if (unique_id_1 < unique_id_2) then |
1341 |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1342 |
skip_it = .true. |
1343 |
return |
1344 |
endif |
1345 |
else |
1346 |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1347 |
skip_it = .true. |
1348 |
return |
1349 |
endif |
1350 |
endif |
1351 |
#endif |
1352 |
|
1353 |
!! the rest of these situations can happen in all simulations: |
1354 |
do i = 1, nExcludes_global |
1355 |
if ((excludesGlobal(i) == unique_id_1) .or. & |
1356 |
(excludesGlobal(i) == unique_id_2)) then |
1357 |
skip_it = .true. |
1358 |
return |
1359 |
endif |
1360 |
enddo |
1361 |
|
1362 |
do i = 1, nSkipsForAtom(atom1) |
1363 |
if (skipsForAtom(atom1, i) .eq. unique_id_2) then |
1364 |
skip_it = .true. |
1365 |
return |
1366 |
endif |
1367 |
end do |
1368 |
|
1369 |
return |
1370 |
end function skipThisPair |
1371 |
|
1372 |
function FF_UsesDirectionalAtoms() result(doesit) |
1373 |
logical :: doesit |
1374 |
doesit = FF_uses_DirectionalAtoms |
1375 |
end function FF_UsesDirectionalAtoms |
1376 |
|
1377 |
function FF_RequiresPrepairCalc() result(doesit) |
1378 |
logical :: doesit |
1379 |
doesit = FF_uses_EAM |
1380 |
end function FF_RequiresPrepairCalc |
1381 |
|
1382 |
function FF_RequiresPostpairCalc() result(doesit) |
1383 |
logical :: doesit |
1384 |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
1385 |
end function FF_RequiresPostpairCalc |
1386 |
|
1387 |
#ifdef PROFILE |
1388 |
function getforcetime() result(totalforcetime) |
1389 |
real(kind=dp) :: totalforcetime |
1390 |
totalforcetime = forcetime |
1391 |
end function getforcetime |
1392 |
#endif |
1393 |
|
1394 |
!! This cleans componets of force arrays belonging only to fortran |
1395 |
|
1396 |
subroutine add_stress_tensor(dpair, fpair) |
1397 |
|
1398 |
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
1399 |
|
1400 |
! because the d vector is the rj - ri vector, and |
1401 |
! because fx, fy, fz are the force on atom i, we need a |
1402 |
! negative sign here: |
1403 |
|
1404 |
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
1405 |
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
1406 |
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
1407 |
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
1408 |
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
1409 |
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
1410 |
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
1411 |
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
1412 |
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
1413 |
|
1414 |
virial_Temp = virial_Temp + & |
1415 |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
1416 |
|
1417 |
end subroutine add_stress_tensor |
1418 |
|
1419 |
end module doForces |