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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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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: doForces.F90,v 1.3 2004-10-22 21:20:53 gezelter Exp $, $Date: 2004-10-22 21:20:53 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
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!! @version $Id: doForces.F90,v 1.89 2007-05-03 15:52:08 chrisfen Exp $, $Date: 2007-05-03 15:52:08 $, $Name: not supported by cvs2svn $, $Revision: 1.89 $ |
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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 switcheroo |
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use neighborLists |
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use lj |
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use sticky_pair |
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use dipole_dipole |
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use charge_charge |
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< |
use reaction_field |
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use gb_pair |
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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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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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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
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INTEGER, PARAMETER:: PAIR_LOOP = 2 |
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|
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– |
logical, save :: haveRlist = .false. |
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logical, save :: haveNeighborList = .false. |
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logical, save :: haveSIMvariables = .false. |
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logical, save :: havePropertyMap = .false. |
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logical, save :: haveSaneForceField = .false. |
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|
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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_LennardJones |
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logical, save :: FF_uses_Electrostatic |
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logical, save :: FF_uses_charges |
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logical, save :: FF_uses_dipoles |
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logical, save :: FF_uses_sticky |
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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_Shapes |
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logical, save :: FF_uses_FLARB |
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logical, save :: FF_uses_RF |
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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_LennardJones |
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logical, save :: SIM_uses_Electrostatics |
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logical, save :: SIM_uses_Charges |
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logical, save :: SIM_uses_Dipoles |
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logical, save :: SIM_uses_Sticky |
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logical, save :: SIM_uses_GayBerne |
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logical, save :: SIM_uses_EAM |
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logical, save :: SIM_uses_Shapes |
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logical, save :: SIM_uses_FLARB |
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logical, save :: SIM_uses_RF |
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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_molecular_cutoffs |
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> |
logical, save :: SIM_uses_AtomicVirial |
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|
111 |
< |
real(kind=dp), save :: rlist, rlistsq |
111 |
> |
integer, save :: electrostaticSummationMethod |
112 |
> |
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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public :: setRlistDF |
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|
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#ifdef PROFILE |
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public :: getforcetime |
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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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< |
type :: Properties |
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< |
logical :: is_Directional = .false. |
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< |
logical :: is_LennardJones = .false. |
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< |
logical :: is_Electrostatic = .false. |
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< |
logical :: is_Charge = .false. |
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< |
logical :: is_Dipole = .false. |
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< |
logical :: is_Sticky = .false. |
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< |
logical :: is_GayBerne = .false. |
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< |
logical :: is_EAM = .false. |
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logical :: is_Shape = .false. |
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logical :: is_FLARB = .false. |
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end type Properties |
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integer, dimension(:), allocatable, target :: groupToGtypeRow |
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integer, dimension(:), pointer :: groupToGtypeCol => null() |
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type(Properties), dimension(:),allocatable :: PropertyMap |
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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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subroutine setRlistDF( this_rlist ) |
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|
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real(kind=dp) :: this_rlist |
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|
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rlist = this_rlist |
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rlistsq = rlist * rlist |
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|
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haveRlist = .true. |
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|
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end subroutine setRlistDF |
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|
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subroutine createPropertyMap(status) |
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subroutine createInteractionHash() |
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integer :: nAtypes |
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integer :: status |
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integer :: i |
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logical :: thisProperty |
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real (kind=DP) :: thisDPproperty |
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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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< |
status = 0 |
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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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> |
|
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if (nAtypes == 0) then |
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< |
status = -1 |
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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(PropertyMap)) then |
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< |
allocate(PropertyMap(nAtypes)) |
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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_Directional", thisProperty) |
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PropertyMap(i)%is_Directional = thisProperty |
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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) |
214 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
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> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
216 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
217 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
218 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
219 |
> |
call getElementProperty(atypes, i, "is_SC", i_is_SC) |
220 |
> |
call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM) |
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|
222 |
< |
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
138 |
< |
PropertyMap(i)%is_LennardJones = thisProperty |
139 |
< |
|
140 |
< |
call getElementProperty(atypes, i, "is_Electrostatic", thisProperty) |
141 |
< |
PropertyMap(i)%is_Electrostatic = thisProperty |
222 |
> |
do j = i, nAtypes |
223 |
|
|
224 |
< |
call getElementProperty(atypes, i, "is_Charge", thisProperty) |
225 |
< |
PropertyMap(i)%is_Charge = thisProperty |
145 |
< |
|
146 |
< |
call getElementProperty(atypes, i, "is_Dipole", thisProperty) |
147 |
< |
PropertyMap(i)%is_Dipole = thisProperty |
224 |
> |
iHash = 0 |
225 |
> |
myRcut = 0.0_dp |
226 |
|
|
227 |
< |
call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
228 |
< |
PropertyMap(i)%is_Sticky = thisProperty |
227 |
> |
call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ) |
228 |
> |
call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect) |
229 |
> |
call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky) |
230 |
> |
call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP) |
231 |
> |
call getElementProperty(atypes, j, "is_GayBerne", j_is_GB) |
232 |
> |
call getElementProperty(atypes, j, "is_EAM", j_is_EAM) |
233 |
> |
call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
234 |
> |
call getElementProperty(atypes, j, "is_SC", j_is_SC) |
235 |
> |
call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM) |
236 |
|
|
237 |
< |
call getElementProperty(atypes, i, "is_GayBerne", thisProperty) |
238 |
< |
PropertyMap(i)%is_GayBerne = thisProperty |
237 |
> |
if (i_is_LJ .and. j_is_LJ) then |
238 |
> |
iHash = ior(iHash, LJ_PAIR) |
239 |
> |
endif |
240 |
> |
|
241 |
> |
if (i_is_Elect .and. j_is_Elect) then |
242 |
> |
iHash = ior(iHash, ELECTROSTATIC_PAIR) |
243 |
> |
endif |
244 |
> |
|
245 |
> |
if (i_is_Sticky .and. j_is_Sticky) then |
246 |
> |
iHash = ior(iHash, STICKY_PAIR) |
247 |
> |
endif |
248 |
|
|
249 |
< |
call getElementProperty(atypes, i, "is_EAM", thisProperty) |
250 |
< |
PropertyMap(i)%is_EAM = thisProperty |
249 |
> |
if (i_is_StickyP .and. j_is_StickyP) then |
250 |
> |
iHash = ior(iHash, STICKYPOWER_PAIR) |
251 |
> |
endif |
252 |
|
|
253 |
< |
call getElementProperty(atypes, i, "is_Shape", thisProperty) |
254 |
< |
PropertyMap(i)%is_Shape = thisProperty |
253 |
> |
if (i_is_EAM .and. j_is_EAM) then |
254 |
> |
iHash = ior(iHash, EAM_PAIR) |
255 |
> |
endif |
256 |
|
|
257 |
< |
call getElementProperty(atypes, i, "is_FLARB", thisProperty) |
258 |
< |
PropertyMap(i)%is_FLARB = thisProperty |
259 |
< |
end do |
257 |
> |
if (i_is_SC .and. j_is_SC) then |
258 |
> |
iHash = ior(iHash, SC_PAIR) |
259 |
> |
endif |
260 |
|
|
261 |
< |
havePropertyMap = .true. |
261 |
> |
if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
262 |
> |
if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
263 |
> |
if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ) |
264 |
|
|
265 |
< |
end subroutine createPropertyMap |
265 |
> |
if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR) |
266 |
> |
if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ) |
267 |
> |
if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
268 |
|
|
169 |
– |
subroutine setSimVariables() |
170 |
– |
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
171 |
– |
SIM_uses_LennardJones = SimUsesLennardJones() |
172 |
– |
SIM_uses_Electrostatics = SimUsesElectrostatics() |
173 |
– |
SIM_uses_Charges = SimUsesCharges() |
174 |
– |
SIM_uses_Dipoles = SimUsesDipoles() |
175 |
– |
SIM_uses_Sticky = SimUsesSticky() |
176 |
– |
SIM_uses_GayBerne = SimUsesGayBerne() |
177 |
– |
SIM_uses_EAM = SimUsesEAM() |
178 |
– |
SIM_uses_Shapes = SimUsesShapes() |
179 |
– |
SIM_uses_FLARB = SimUsesFLARB() |
180 |
– |
SIM_uses_RF = SimUsesRF() |
181 |
– |
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
182 |
– |
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
183 |
– |
SIM_uses_PBC = SimUsesPBC() |
269 |
|
|
270 |
< |
haveSIMvariables = .true. |
270 |
> |
InteractionHash(i,j) = iHash |
271 |
> |
InteractionHash(j,i) = iHash |
272 |
|
|
273 |
< |
return |
188 |
< |
end subroutine setSimVariables |
273 |
> |
end do |
274 |
|
|
275 |
< |
subroutine doReadyCheck(error) |
191 |
< |
integer, intent(out) :: error |
275 |
> |
end do |
276 |
|
|
277 |
< |
integer :: myStatus |
277 |
> |
haveInteractionHash = .true. |
278 |
> |
end subroutine createInteractionHash |
279 |
|
|
280 |
< |
error = 0 |
280 |
> |
subroutine createGtypeCutoffMap() |
281 |
> |
|
282 |
> |
logical :: i_is_LJ |
283 |
> |
logical :: i_is_Elect |
284 |
> |
logical :: i_is_Sticky |
285 |
> |
logical :: i_is_StickyP |
286 |
> |
logical :: i_is_GB |
287 |
> |
logical :: i_is_EAM |
288 |
> |
logical :: i_is_Shape |
289 |
> |
logical :: i_is_SC |
290 |
> |
logical :: GtypeFound |
291 |
> |
|
292 |
> |
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
293 |
> |
integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j |
294 |
> |
integer :: nGroupsInRow |
295 |
> |
integer :: nGroupsInCol |
296 |
> |
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) |
306 |
> |
#endif |
307 |
> |
nAtypes = getSize(atypes) |
308 |
> |
! 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) |
313 |
> |
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 |
322 |
> |
atypeMaxCutoff(i) = defaultRcut |
323 |
> |
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 |
329 |
> |
thisRcut = defaultRcut |
330 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
331 |
> |
endif |
332 |
> |
if (i_is_Sticky) then |
333 |
> |
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 |
< |
if (.not. havePropertyMap) then |
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 |
< |
myStatus = 0 |
390 |
> |
if(.not.allocated(gtypeMaxCutoffRow)) then |
391 |
> |
allocate(gtypeMaxCutoffRow(iend)) |
392 |
> |
else |
393 |
> |
deallocate(gtypeMaxCutoffRow) |
394 |
> |
allocate(gtypeMaxCutoffRow(iend)) |
395 |
> |
endif |
396 |
|
|
201 |
– |
call createPropertyMap(myStatus) |
397 |
|
|
398 |
< |
if (myStatus .ne. 0) then |
399 |
< |
write(default_error, *) 'createPropertyMap failed in doForces!' |
400 |
< |
error = -1 |
401 |
< |
return |
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. haveSIMvariables) then |
689 |
< |
call setSimVariables() |
688 |
> |
if (.not. haveGtypeCutoffMap) then |
689 |
> |
call createGtypeCutoffMap() |
690 |
|
endif |
691 |
|
|
692 |
< |
if (.not. haveRlist) then |
693 |
< |
write(default_error, *) 'rList has not been set in doForces!' |
694 |
< |
error = -1 |
695 |
< |
return |
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 |
< |
|
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 |
< |
|
715 |
> |
|
716 |
|
#ifdef IS_MPI |
717 |
|
if (.not. isMPISimSet()) then |
718 |
|
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
722 |
|
#endif |
723 |
|
return |
724 |
|
end subroutine doReadyCheck |
241 |
– |
|
725 |
|
|
243 |
– |
subroutine init_FF(use_RF_c, thisStat) |
726 |
|
|
727 |
< |
logical, intent(in) :: use_RF_c |
727 |
> |
subroutine init_FF(thisStat) |
728 |
|
|
729 |
|
integer, intent(out) :: thisStat |
730 |
|
integer :: my_status, nMatches |
731 |
|
integer, pointer :: MatchList(:) => null() |
250 |
– |
real(kind=dp) :: rcut, rrf, rt, dielect |
732 |
|
|
733 |
|
!! assume things are copacetic, unless they aren't |
734 |
|
thisStat = 0 |
735 |
|
|
255 |
– |
!! Fortran's version of a cast: |
256 |
– |
FF_uses_RF = use_RF_c |
257 |
– |
|
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 |
< |
|
741 |
> |
|
742 |
|
FF_uses_DirectionalAtoms = .false. |
265 |
– |
FF_uses_LennardJones = .false. |
266 |
– |
FF_uses_Electrostatic = .false. |
267 |
– |
FF_uses_Charges = .false. |
743 |
|
FF_uses_Dipoles = .false. |
269 |
– |
FF_uses_Sticky = .false. |
744 |
|
FF_uses_GayBerne = .false. |
745 |
|
FF_uses_EAM = .false. |
746 |
< |
FF_uses_Shapes = .false. |
747 |
< |
FF_uses_FLARB = .false. |
274 |
< |
|
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 |
|
|
279 |
– |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
280 |
– |
nMatches, MatchList) |
281 |
– |
if (nMatches .gt. 0) FF_uses_LennardJones = .true. |
282 |
– |
|
283 |
– |
call getMatchingElementList(atypes, "is_Electrostatic", .true., & |
284 |
– |
nMatches, MatchList) |
285 |
– |
if (nMatches .gt. 0) then |
286 |
– |
FF_uses_Electrostatic = .true. |
287 |
– |
endif |
288 |
– |
|
289 |
– |
call getMatchingElementList(atypes, "is_Charge", .true., & |
290 |
– |
nMatches, MatchList) |
291 |
– |
if (nMatches .gt. 0) then |
292 |
– |
FF_uses_charges = .true. |
293 |
– |
FF_uses_electrostatic = .true. |
294 |
– |
endif |
295 |
– |
|
752 |
|
call getMatchingElementList(atypes, "is_Dipole", .true., & |
753 |
|
nMatches, MatchList) |
754 |
< |
if (nMatches .gt. 0) then |
299 |
< |
FF_uses_dipoles = .true. |
300 |
< |
FF_uses_electrostatic = .true. |
301 |
< |
FF_uses_DirectionalAtoms = .true. |
302 |
< |
endif |
754 |
> |
if (nMatches .gt. 0) FF_uses_Dipoles = .true. |
755 |
|
|
304 |
– |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
305 |
– |
MatchList) |
306 |
– |
if (nMatches .gt. 0) then |
307 |
– |
FF_uses_Sticky = .true. |
308 |
– |
FF_uses_DirectionalAtoms = .true. |
309 |
– |
endif |
310 |
– |
|
756 |
|
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
757 |
|
nMatches, MatchList) |
758 |
< |
if (nMatches .gt. 0) then |
759 |
< |
FF_uses_GayBerne = .true. |
315 |
< |
FF_uses_DirectionalAtoms = .true. |
316 |
< |
endif |
317 |
< |
|
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. |
320 |
– |
|
321 |
– |
call getMatchingElementList(atypes, "is_Shape", .true., & |
322 |
– |
nMatches, MatchList) |
323 |
– |
if (nMatches .gt. 0) then |
324 |
– |
FF_uses_Shapes = .true. |
325 |
– |
FF_uses_DirectionalAtoms = .true. |
326 |
– |
endif |
762 |
|
|
763 |
< |
call getMatchingElementList(atypes, "is_FLARB", .true., & |
764 |
< |
nMatches, MatchList) |
330 |
< |
if (nMatches .gt. 0) FF_uses_FLARB = .true. |
763 |
> |
call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList) |
764 |
> |
if (nMatches .gt. 0) FF_uses_SC = .true. |
765 |
|
|
766 |
< |
!! Assume sanity (for the sake of argument) |
766 |
> |
|
767 |
|
haveSaneForceField = .true. |
334 |
– |
|
335 |
– |
!! check to make sure the FF_uses_RF setting makes sense |
336 |
– |
|
337 |
– |
if (FF_uses_dipoles) then |
338 |
– |
if (FF_uses_RF) then |
339 |
– |
dielect = getDielect() |
340 |
– |
call initialize_rf(dielect) |
341 |
– |
endif |
342 |
– |
else |
343 |
– |
if (FF_uses_RF) then |
344 |
– |
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
345 |
– |
thisStat = -1 |
346 |
– |
haveSaneForceField = .false. |
347 |
– |
return |
348 |
– |
endif |
349 |
– |
endif |
768 |
|
|
351 |
– |
if (FF_uses_sticky) then |
352 |
– |
call check_sticky_FF(my_status) |
353 |
– |
if (my_status /= 0) then |
354 |
– |
thisStat = -1 |
355 |
– |
haveSaneForceField = .false. |
356 |
– |
return |
357 |
– |
end if |
358 |
– |
endif |
359 |
– |
|
769 |
|
if (FF_uses_EAM) then |
770 |
< |
call init_EAM_FF(my_status) |
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 |
776 |
|
end if |
777 |
|
endif |
778 |
|
|
370 |
– |
if (FF_uses_GayBerne) then |
371 |
– |
call check_gb_pair_FF(my_status) |
372 |
– |
if (my_status .ne. 0) then |
373 |
– |
thisStat = -1 |
374 |
– |
haveSaneForceField = .false. |
375 |
– |
return |
376 |
– |
endif |
377 |
– |
endif |
378 |
– |
|
379 |
– |
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
380 |
– |
endif |
381 |
– |
|
779 |
|
if (.not. haveNeighborList) then |
780 |
|
!! Create neighbor lists |
781 |
|
call expandNeighborList(nLocal, my_status) |
785 |
|
return |
786 |
|
endif |
787 |
|
haveNeighborList = .true. |
788 |
< |
endif |
789 |
< |
|
788 |
> |
endif |
789 |
> |
|
790 |
|
end subroutine init_FF |
394 |
– |
|
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, u_l, f, t, tau, pot, & |
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 |
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(3,nLocal) :: u_l |
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 |
809 |
|
|
810 |
|
!! Stress Tensor |
811 |
|
real( kind = dp), dimension(9) :: tau |
812 |
< |
real ( kind = dp ) :: pot |
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 ) :: pot_local |
818 |
> |
real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local |
819 |
|
integer :: nAtomsInRow |
820 |
|
integer :: nAtomsInCol |
821 |
|
integer :: nprocs |
828 |
|
integer :: istart, iend |
829 |
|
integer :: ia, jb, atom1, atom2 |
830 |
|
integer :: nlist |
831 |
< |
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij |
831 |
> |
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, rag, vpair, vij |
832 |
|
real( kind = DP ) :: sw, dswdr, swderiv, mf |
833 |
< |
real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij |
834 |
< |
real(kind=dp) :: rfpot, mu_i, virial |
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 |
841 |
|
integer :: localError |
842 |
|
integer :: propPack_i, propPack_j |
843 |
|
integer :: loopStart, loopEnd, loop |
844 |
+ |
integer :: iHash |
845 |
+ |
integer :: i1 |
846 |
|
|
847 |
< |
real(kind=dp) :: listSkin = 1.0 |
848 |
< |
|
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 |
< |
|
896 |
> |
|
897 |
|
#ifdef IS_MPI |
898 |
|
pot_local = 0.0_dp |
899 |
|
nAtomsInRow = getNatomsInRow(plan_atom_row) |
903 |
|
#else |
904 |
|
natoms = nlocal |
905 |
|
#endif |
906 |
< |
|
906 |
> |
|
907 |
|
call doReadyCheck(localError) |
908 |
|
if ( localError .ne. 0 ) then |
909 |
|
call handleError("do_force_loop", "Not Initialized") |
911 |
|
return |
912 |
|
end if |
913 |
|
call zero_work_arrays() |
914 |
< |
|
914 |
> |
|
915 |
|
do_pot = do_pot_c |
916 |
|
do_stress = do_stress_c |
917 |
< |
|
917 |
> |
|
918 |
|
! Gather all information needed by all force loops: |
919 |
< |
|
919 |
> |
|
920 |
|
#ifdef IS_MPI |
921 |
< |
|
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 |
< |
|
927 |
> |
|
928 |
|
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
929 |
< |
call gather(u_l, u_l_Row, plan_atom_row_3d) |
930 |
< |
call gather(u_l, u_l_Col, plan_atom_col_3d) |
931 |
< |
|
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 |
< |
|
935 |
> |
|
936 |
|
#endif |
937 |
< |
|
937 |
> |
|
938 |
|
!! Begin force loop timing: |
939 |
|
#ifdef PROFILE |
940 |
|
call cpu_time(forceTimeInitial) |
941 |
|
nloops = nloops + 1 |
942 |
|
#endif |
943 |
< |
|
943 |
> |
|
944 |
|
loopEnd = PAIR_LOOP |
945 |
|
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
946 |
|
loopStart = PREPAIR_LOOP |
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, listSkin, & |
958 |
< |
update_nlist) |
957 |
> |
call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, & |
958 |
> |
update_nlist) |
959 |
|
#else |
960 |
< |
call checkNeighborList(nGroups, q_group, listSkin, & |
961 |
< |
update_nlist) |
960 |
> |
call checkNeighborList(nGroups, q_group, skinThickness, & |
961 |
> |
update_nlist) |
962 |
|
#endif |
963 |
|
endif |
964 |
< |
|
964 |
> |
|
965 |
|
if (update_nlist) then |
966 |
|
!! save current configuration and construct neighbor list |
967 |
|
#ifdef IS_MPI |
972 |
|
neighborListSize = size(list) |
973 |
|
nlist = 0 |
974 |
|
endif |
975 |
< |
|
975 |
> |
|
976 |
|
istart = 1 |
977 |
|
#ifdef IS_MPI |
978 |
|
iend = nGroupsInRow |
982 |
|
outer: do i = istart, iend |
983 |
|
|
984 |
|
if (update_nlist) point(i) = nlist + 1 |
985 |
< |
|
985 |
> |
|
986 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
987 |
< |
|
987 |
> |
|
988 |
|
if (update_nlist) then |
989 |
|
#ifdef IS_MPI |
990 |
|
jstart = 1 |
999 |
|
! make sure group i has neighbors |
1000 |
|
if (jstart .gt. jend) cycle outer |
1001 |
|
endif |
1002 |
< |
|
1002 |
> |
|
1003 |
|
do jnab = jstart, jend |
1004 |
|
if (update_nlist) then |
1005 |
|
j = 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 |
1018 |
> |
#endif |
1019 |
|
|
1020 |
< |
if (rgrpsq < rlistsq) then |
1020 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then |
1021 |
|
if (update_nlist) then |
1022 |
|
nlist = nlist + 1 |
1023 |
< |
|
1023 |
> |
|
1024 |
|
if (nlist > neighborListSize) then |
1025 |
|
#ifdef IS_MPI |
1026 |
|
call expandNeighborList(nGroupsInRow, listerror) |
1034 |
|
end if |
1035 |
|
neighborListSize = size(list) |
1036 |
|
endif |
1037 |
< |
|
1037 |
> |
|
1038 |
|
list(nlist) = j |
1039 |
|
endif |
1040 |
< |
|
1041 |
< |
if (loop .eq. PAIR_LOOP) then |
1042 |
< |
vij = 0.0d0 |
1043 |
< |
fij(1:3) = 0.0d0 |
1044 |
< |
endif |
1045 |
< |
|
1046 |
< |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
1047 |
< |
in_switching_region) |
1048 |
< |
|
1049 |
< |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
601 |
< |
|
602 |
< |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
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 |
< |
atom1 = groupListRow(ia) |
1051 |
> |
call get_switch(rgrpsq, sw, dswdr,rgrp, in_switching_region) |
1052 |
|
|
1053 |
< |
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
1053 |
> |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
1054 |
> |
|
1055 |
> |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
1056 |
|
|
1057 |
< |
atom2 = groupListCol(jb) |
1057 |
> |
atom1 = groupListRow(ia) |
1058 |
|
|
1059 |
< |
if (skipThisPair(atom1, atom2)) cycle inner |
1060 |
< |
|
1061 |
< |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
1062 |
< |
d_atm(1:3) = d_grp(1:3) |
1063 |
< |
ratmsq = rgrpsq |
1064 |
< |
else |
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) |
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) |
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 |
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, do_pot, do_stress, & |
1084 |
< |
u_l, A, f, t, pot_local) |
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, do_pot, do_stress, & |
1088 |
< |
u_l, A, f, t, pot) |
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 |
1090 |
> |
else |
1091 |
|
#ifdef IS_MPI |
1092 |
< |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
1093 |
< |
do_pot, & |
1094 |
< |
u_l, A, f, t, pot_local, vpair, fpair) |
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, & |
1098 |
< |
u_l, A, f, t, pot, vpair, fpair) |
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 |
< |
vij = vij + vpair |
1112 |
< |
fij(1:3) = fij(1:3) + fpair(1:3) |
1113 |
< |
endif |
1114 |
< |
enddo inner |
1115 |
< |
enddo |
1116 |
< |
|
1117 |
< |
if (loop .eq. PAIR_LOOP) then |
1118 |
< |
if (in_switching_region) then |
1119 |
< |
swderiv = vij*dswdr/rgrp |
1120 |
< |
fij(1) = fij(1) + swderiv*d_grp(1) |
1121 |
< |
fij(2) = fij(2) + swderiv*d_grp(2) |
1122 |
< |
fij(3) = fij(3) + swderiv*d_grp(3) |
1123 |
< |
|
1124 |
< |
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
1125 |
< |
atom1=groupListRow(ia) |
1126 |
< |
mf = mfactRow(atom1) |
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) + swderiv*d_grp(1)*mf |
1132 |
< |
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
1133 |
< |
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
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) + swderiv*d_grp(1)*mf |
1136 |
< |
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
1137 |
< |
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
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 |
< |
enddo |
1140 |
< |
|
1141 |
< |
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
1142 |
< |
atom2=groupListCol(jb) |
675 |
< |
mf = mfactCol(atom2) |
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 |
< |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
1145 |
< |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
679 |
< |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
1144 |
> |
call get_interatomic_vector(q_Row(:,atom1), & |
1145 |
> |
q_group_Row(:,i), dag, rag) |
1146 |
|
#else |
1147 |
< |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
1148 |
< |
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
683 |
< |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
1147 |
> |
call get_interatomic_vector(q(:,atom1), & |
1148 |
> |
q_group(:,i), dag, rag) |
1149 |
|
#endif |
1150 |
< |
enddo |
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 |
687 |
– |
|
688 |
– |
if (do_stress) call add_stress_tensor(d_grp, fij) |
1187 |
|
endif |
1188 |
< |
end if |
1188 |
> |
endif |
1189 |
|
enddo |
1190 |
+ |
|
1191 |
|
enddo outer |
1192 |
< |
|
1192 |
> |
|
1193 |
|
if (update_nlist) then |
1194 |
|
#ifdef IS_MPI |
1195 |
|
point(nGroupsInRow + 1) = nlist + 1 |
1203 |
|
update_nlist = .false. |
1204 |
|
endif |
1205 |
|
endif |
1206 |
< |
|
1206 |
> |
|
1207 |
|
if (loop .eq. PREPAIR_LOOP) then |
1208 |
|
call do_preforce(nlocal, pot) |
1209 |
|
endif |
1210 |
< |
|
1210 |
> |
|
1211 |
|
enddo |
1212 |
< |
|
1212 |
> |
|
1213 |
|
!! Do timing |
1214 |
|
#ifdef PROFILE |
1215 |
|
call cpu_time(forceTimeFinal) |
1216 |
|
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
1217 |
|
#endif |
1218 |
< |
|
1218 |
> |
|
1219 |
|
#ifdef IS_MPI |
1220 |
|
!!distribute forces |
1221 |
< |
|
1221 |
> |
|
1222 |
|
f_temp = 0.0_dp |
1223 |
|
call scatter(f_Row,f_temp,plan_atom_row_3d) |
1224 |
|
do i = 1,nlocal |
1225 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
1226 |
|
end do |
1227 |
< |
|
1227 |
> |
|
1228 |
|
f_temp = 0.0_dp |
1229 |
|
call scatter(f_Col,f_temp,plan_atom_col_3d) |
1230 |
|
do i = 1,nlocal |
1231 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
1232 |
|
end do |
1233 |
< |
|
1233 |
> |
|
1234 |
|
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
1235 |
|
t_temp = 0.0_dp |
1236 |
|
call scatter(t_Row,t_temp,plan_atom_row_3d) |
1239 |
|
end do |
1240 |
|
t_temp = 0.0_dp |
1241 |
|
call scatter(t_Col,t_temp,plan_atom_col_3d) |
1242 |
< |
|
1242 |
> |
|
1243 |
|
do i = 1,nlocal |
1244 |
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
1245 |
|
end do |
1246 |
|
endif |
1247 |
< |
|
1247 |
> |
|
1248 |
|
if (do_pot) then |
1249 |
|
! scatter/gather pot_row into the members of my column |
1250 |
< |
call scatter(pot_Row, pot_Temp, plan_atom_row) |
1251 |
< |
|
1250 |
> |
do i = 1,LR_POT_TYPES |
1251 |
> |
call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row) |
1252 |
> |
end do |
1253 |
|
! scatter/gather pot_local into all other procs |
1254 |
|
! add resultant to get total pot |
1255 |
|
do i = 1, nlocal |
1256 |
< |
pot_local = pot_local + pot_Temp(i) |
1256 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) & |
1257 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
1258 |
|
enddo |
1259 |
< |
|
1259 |
> |
|
1260 |
|
pot_Temp = 0.0_DP |
1261 |
< |
|
1262 |
< |
call scatter(pot_Col, pot_Temp, plan_atom_col) |
1261 |
> |
do i = 1,LR_POT_TYPES |
1262 |
> |
call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col) |
1263 |
> |
end do |
1264 |
|
do i = 1, nlocal |
1265 |
< |
pot_local = pot_local + pot_Temp(i) |
1265 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)& |
1266 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
1267 |
|
enddo |
1268 |
< |
|
1268 |
> |
|
1269 |
|
endif |
1270 |
|
#endif |
1271 |
< |
|
1272 |
< |
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
1273 |
< |
|
771 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
1271 |
> |
|
1272 |
> |
if (SIM_requires_postpair_calc) then |
1273 |
> |
do i = 1, nlocal |
1274 |
|
|
1275 |
+ |
! we loop only over the local atoms, so we don't need row and column |
1276 |
+ |
! lookups for the types |
1277 |
+ |
|
1278 |
+ |
me_i = atid(i) |
1279 |
+ |
|
1280 |
+ |
! is the atom electrostatic? See if it would have an |
1281 |
+ |
! electrostatic interaction with itself |
1282 |
+ |
iHash = InteractionHash(me_i,me_i) |
1283 |
+ |
|
1284 |
+ |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1285 |
|
#ifdef IS_MPI |
1286 |
< |
call scatter(rf_Row,rf,plan_atom_row_3d) |
1287 |
< |
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
1288 |
< |
do i = 1,nlocal |
1289 |
< |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
1290 |
< |
end do |
1286 |
> |
call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), & |
1287 |
> |
t, do_pot) |
1288 |
> |
#else |
1289 |
> |
call self_self(i, eFrame, pot(ELECTROSTATIC_POT), & |
1290 |
> |
t, do_pot) |
1291 |
|
#endif |
1292 |
+ |
endif |
1293 |
+ |
|
1294 |
|
|
1295 |
< |
do i = 1, nLocal |
1295 |
> |
if (electrostaticSummationMethod.eq.REACTION_FIELD) then |
1296 |
|
|
1297 |
< |
rfpot = 0.0_DP |
1297 |
> |
! loop over the excludes to accumulate RF stuff we've |
1298 |
> |
! left out of the normal pair loop |
1299 |
> |
|
1300 |
> |
do i1 = 1, nSkipsForAtom(i) |
1301 |
> |
j = skipsForAtom(i, i1) |
1302 |
> |
|
1303 |
> |
! prevent overcounting of the skips |
1304 |
> |
if (i.lt.j) then |
1305 |
> |
call get_interatomic_vector(q(:,i), q(:,j), d_atm, ratmsq) |
1306 |
> |
rVal = sqrt(ratmsq) |
1307 |
> |
call get_switch(ratmsq, sw, dswdr, rVal,in_switching_region) |
1308 |
|
#ifdef IS_MPI |
1309 |
< |
me_i = atid_row(i) |
1309 |
> |
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
1310 |
> |
vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot) |
1311 |
|
#else |
1312 |
< |
me_i = atid(i) |
1312 |
> |
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
1313 |
> |
vpair, pot(ELECTROSTATIC_POT), f, t, do_pot) |
1314 |
|
#endif |
1315 |
< |
|
1316 |
< |
if (PropertyMap(me_i)%is_Dipole) then |
1317 |
< |
|
1318 |
< |
mu_i = getDipoleMoment(me_i) |
1319 |
< |
|
794 |
< |
!! The reaction field needs to include a self contribution |
795 |
< |
!! to the field: |
796 |
< |
call accumulate_self_rf(i, mu_i, u_l) |
797 |
< |
!! Get the reaction field contribution to the |
798 |
< |
!! potential and torques: |
799 |
< |
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
1315 |
> |
endif |
1316 |
> |
enddo |
1317 |
> |
endif |
1318 |
> |
|
1319 |
> |
if (do_box_dipole) then |
1320 |
|
#ifdef IS_MPI |
1321 |
< |
pot_local = pot_local + rfpot |
1321 |
> |
call accumulate_box_dipole(i, eFrame, q(:,i), pChg_local, & |
1322 |
> |
nChg_local, pChgPos_local, nChgPos_local, dipVec_local, & |
1323 |
> |
pChgCount_local, nChgCount_local) |
1324 |
|
#else |
1325 |
< |
pot = pot + rfpot |
1326 |
< |
|
1325 |
> |
call accumulate_box_dipole(i, eFrame, q(:,i), pChg, nChg, & |
1326 |
> |
pChgPos, nChgPos, dipVec, pChgCount, nChgCount) |
1327 |
|
#endif |
1328 |
< |
endif |
1329 |
< |
enddo |
808 |
< |
endif |
1328 |
> |
endif |
1329 |
> |
enddo |
1330 |
|
endif |
1331 |
< |
|
811 |
< |
|
1331 |
> |
|
1332 |
|
#ifdef IS_MPI |
813 |
– |
|
1333 |
|
if (do_pot) then |
1334 |
< |
pot = pot + pot_local |
1335 |
< |
!! we assume the c code will do the allreduce to get the total potential |
1336 |
< |
!! we could do it right here if we needed to... |
1334 |
> |
#ifdef SINGLE_PRECISION |
1335 |
> |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_real,mpi_sum, & |
1336 |
> |
mpi_comm_world,mpi_err) |
1337 |
> |
#else |
1338 |
> |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision, & |
1339 |
> |
mpi_sum, mpi_comm_world,mpi_err) |
1340 |
> |
#endif |
1341 |
|
endif |
1342 |
< |
|
1343 |
< |
if (do_stress) then |
1344 |
< |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
1345 |
< |
mpi_comm_world,mpi_err) |
1346 |
< |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
1347 |
< |
mpi_comm_world,mpi_err) |
1348 |
< |
endif |
1349 |
< |
|
1342 |
> |
|
1343 |
> |
if (do_box_dipole) then |
1344 |
> |
|
1345 |
> |
#ifdef SINGLE_PRECISION |
1346 |
> |
call mpi_allreduce(pChg_local, pChg, 1, mpi_real, mpi_sum, & |
1347 |
> |
mpi_comm_world, mpi_err) |
1348 |
> |
call mpi_allreduce(nChg_local, nChg, 1, mpi_real, mpi_sum, & |
1349 |
> |
mpi_comm_world, mpi_err) |
1350 |
> |
call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer, mpi_sum,& |
1351 |
> |
mpi_comm_world, mpi_err) |
1352 |
> |
call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer, mpi_sum,& |
1353 |
> |
mpi_comm_world, mpi_err) |
1354 |
> |
call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_real, mpi_sum, & |
1355 |
> |
mpi_comm_world, mpi_err) |
1356 |
> |
call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_real, mpi_sum, & |
1357 |
> |
mpi_comm_world, mpi_err) |
1358 |
> |
call mpi_allreduce(dipVec_local, dipVec, 3, mpi_real, mpi_sum, & |
1359 |
> |
mpi_comm_world, mpi_err) |
1360 |
|
#else |
1361 |
< |
|
1362 |
< |
if (do_stress) then |
1363 |
< |
tau = tau_Temp |
1364 |
< |
virial = virial_Temp |
1361 |
> |
call mpi_allreduce(pChg_local, pChg, 1, mpi_double_precision, mpi_sum, & |
1362 |
> |
mpi_comm_world, mpi_err) |
1363 |
> |
call mpi_allreduce(nChg_local, nChg, 1, mpi_double_precision, mpi_sum, & |
1364 |
> |
mpi_comm_world, mpi_err) |
1365 |
> |
call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer,& |
1366 |
> |
mpi_sum, mpi_comm_world, mpi_err) |
1367 |
> |
call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer,& |
1368 |
> |
mpi_sum, mpi_comm_world, mpi_err) |
1369 |
> |
call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_double_precision, & |
1370 |
> |
mpi_sum, mpi_comm_world, mpi_err) |
1371 |
> |
call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_double_precision, & |
1372 |
> |
mpi_sum, mpi_comm_world, mpi_err) |
1373 |
> |
call mpi_allreduce(dipVec_local, dipVec, 3, mpi_double_precision, & |
1374 |
> |
mpi_sum, mpi_comm_world, mpi_err) |
1375 |
> |
#endif |
1376 |
> |
|
1377 |
|
endif |
1378 |
|
|
1379 |
|
#endif |
1380 |
+ |
|
1381 |
+ |
if (do_box_dipole) then |
1382 |
+ |
! first load the accumulated dipole moment (if dipoles were present) |
1383 |
+ |
boxDipole(1) = dipVec(1) |
1384 |
+ |
boxDipole(2) = dipVec(2) |
1385 |
+ |
boxDipole(3) = dipVec(3) |
1386 |
+ |
|
1387 |
+ |
! now include the dipole moment due to charges |
1388 |
+ |
! use the lesser of the positive and negative charge totals |
1389 |
+ |
if (nChg .le. pChg) then |
1390 |
+ |
chg_value = nChg |
1391 |
+ |
else |
1392 |
+ |
chg_value = pChg |
1393 |
+ |
endif |
1394 |
|
|
1395 |
+ |
! find the average positions |
1396 |
+ |
if (pChgCount .gt. 0 .and. nChgCount .gt. 0) then |
1397 |
+ |
pChgPos = pChgPos / pChgCount |
1398 |
+ |
nChgPos = nChgPos / nChgCount |
1399 |
+ |
endif |
1400 |
+ |
|
1401 |
+ |
! dipole is from the negative to the positive (physics notation) |
1402 |
+ |
chgVec(1) = pChgPos(1) - nChgPos(1) |
1403 |
+ |
chgVec(2) = pChgPos(2) - nChgPos(2) |
1404 |
+ |
chgVec(3) = pChgPos(3) - nChgPos(3) |
1405 |
+ |
|
1406 |
+ |
boxDipole(1) = boxDipole(1) + chgVec(1) * chg_value |
1407 |
+ |
boxDipole(2) = boxDipole(2) + chgVec(2) * chg_value |
1408 |
+ |
boxDipole(3) = boxDipole(3) + chgVec(3) * chg_value |
1409 |
+ |
|
1410 |
+ |
endif |
1411 |
+ |
|
1412 |
|
end subroutine do_force_loop |
1413 |
< |
|
1413 |
> |
|
1414 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
1415 |
< |
u_l, A, f, t, pot, vpair, fpair) |
1415 |
> |
eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut) |
1416 |
|
|
1417 |
< |
real( kind = dp ) :: pot, vpair, sw |
1417 |
> |
real( kind = dp ) :: vpair, sw |
1418 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1419 |
|
real( kind = dp ), dimension(3) :: fpair |
1420 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
1421 |
< |
real( kind = dp ), dimension(3,nLocal) :: u_l |
1421 |
> |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1422 |
|
real( kind = dp ), dimension(9,nLocal) :: A |
1423 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
1424 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
1426 |
|
logical, intent(inout) :: do_pot |
1427 |
|
integer, intent(in) :: i, j |
1428 |
|
real ( kind = dp ), intent(inout) :: rijsq |
1429 |
< |
real ( kind = dp ) :: r |
1429 |
> |
real ( kind = dp ), intent(inout) :: r_grp |
1430 |
|
real ( kind = dp ), intent(inout) :: d(3) |
1431 |
+ |
real ( kind = dp ), intent(inout) :: d_grp(3) |
1432 |
+ |
real ( kind = dp ), intent(inout) :: rCut |
1433 |
+ |
real ( kind = dp ) :: r |
1434 |
+ |
real ( kind = dp ) :: a_k, b_k, c_k, d_k, dx |
1435 |
|
integer :: me_i, me_j |
1436 |
+ |
integer :: k |
1437 |
|
|
1438 |
+ |
integer :: iHash |
1439 |
+ |
|
1440 |
|
r = sqrt(rijsq) |
1441 |
< |
vpair = 0.0d0 |
1442 |
< |
fpair(1:3) = 0.0d0 |
1441 |
> |
|
1442 |
> |
vpair = 0.0_dp |
1443 |
> |
fpair(1:3) = 0.0_dp |
1444 |
|
|
1445 |
|
#ifdef IS_MPI |
1446 |
|
me_i = atid_row(i) |
1449 |
|
me_i = atid(i) |
1450 |
|
me_j = atid(j) |
1451 |
|
#endif |
1452 |
+ |
|
1453 |
+ |
iHash = InteractionHash(me_i, me_j) |
1454 |
|
|
1455 |
< |
if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then |
1456 |
< |
|
1457 |
< |
if ( PropertyMap(me_i)%is_LennardJones .and. & |
871 |
< |
PropertyMap(me_j)%is_LennardJones ) then |
872 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
873 |
< |
endif |
874 |
< |
|
1455 |
> |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1456 |
> |
call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
1457 |
> |
pot(VDW_POT), f, do_pot) |
1458 |
|
endif |
1459 |
|
|
1460 |
< |
if (FF_uses_charges .and. SIM_uses_charges) then |
1461 |
< |
|
1462 |
< |
if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then |
880 |
< |
call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
881 |
< |
pot, f, do_pot) |
882 |
< |
endif |
883 |
< |
|
1460 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1461 |
> |
call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
1462 |
> |
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot) |
1463 |
|
endif |
1464 |
|
|
1465 |
< |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
1466 |
< |
|
1467 |
< |
if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then |
889 |
< |
call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
890 |
< |
pot, u_l, f, t, do_pot) |
891 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
892 |
< |
call accumulate_rf(i, j, r, u_l, sw) |
893 |
< |
call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair) |
894 |
< |
endif |
895 |
< |
endif |
896 |
< |
|
1465 |
> |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1466 |
> |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1467 |
> |
pot(HB_POT), A, f, t, do_pot) |
1468 |
|
endif |
1469 |
< |
|
1470 |
< |
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
1471 |
< |
|
1472 |
< |
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
902 |
< |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
903 |
< |
pot, A, f, t, do_pot) |
904 |
< |
endif |
905 |
< |
|
1469 |
> |
|
1470 |
> |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1471 |
> |
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1472 |
> |
pot(HB_POT), A, f, t, do_pot) |
1473 |
|
endif |
1474 |
< |
|
1475 |
< |
|
1476 |
< |
if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then |
1477 |
< |
|
911 |
< |
if ( PropertyMap(me_i)%is_GayBerne .and. & |
912 |
< |
PropertyMap(me_j)%is_GayBerne) then |
913 |
< |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
914 |
< |
pot, u_l, f, t, do_pot) |
915 |
< |
endif |
916 |
< |
|
1474 |
> |
|
1475 |
> |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1476 |
> |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1477 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1478 |
|
endif |
1479 |
|
|
1480 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1481 |
< |
|
1482 |
< |
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
922 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
923 |
< |
do_pot) |
924 |
< |
endif |
925 |
< |
|
1480 |
> |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1481 |
> |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1482 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1483 |
|
endif |
1484 |
< |
|
1485 |
< |
if (FF_uses_Shapes .and. SIM_uses_Shapes) then |
1486 |
< |
|
1487 |
< |
if ( PropertyMap(me_i)%is_Shape .and. & |
931 |
< |
PropertyMap(me_j)%is_Shape ) then |
932 |
< |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
933 |
< |
pot, u_l, f, t, do_pot) |
934 |
< |
endif |
935 |
< |
|
1484 |
> |
|
1485 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1486 |
> |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1487 |
> |
pot(METALLIC_POT), f, do_pot) |
1488 |
|
endif |
1489 |
|
|
1490 |
+ |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1491 |
+ |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1492 |
+ |
pot(VDW_POT), A, f, t, do_pot) |
1493 |
+ |
endif |
1494 |
+ |
|
1495 |
+ |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1496 |
+ |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1497 |
+ |
pot(VDW_POT), A, f, t, do_pot) |
1498 |
+ |
endif |
1499 |
+ |
|
1500 |
+ |
if ( iand(iHash, SC_PAIR).ne.0 ) then |
1501 |
+ |
call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
1502 |
+ |
pot(METALLIC_POT), f, do_pot) |
1503 |
+ |
endif |
1504 |
+ |
|
1505 |
|
end subroutine do_pair |
1506 |
|
|
1507 |
< |
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
1508 |
< |
do_pot, do_stress, u_l, A, f, t, pot) |
1507 |
> |
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, & |
1508 |
> |
do_pot, do_stress, eFrame, A, f, t, pot) |
1509 |
|
|
1510 |
< |
real( kind = dp ) :: pot, sw |
1511 |
< |
real( kind = dp ), dimension(3,nLocal) :: u_l |
1512 |
< |
real (kind=dp), dimension(9,nLocal) :: A |
1513 |
< |
real (kind=dp), dimension(3,nLocal) :: f |
1514 |
< |
real (kind=dp), dimension(3,nLocal) :: t |
1515 |
< |
|
949 |
< |
logical, intent(inout) :: do_pot, do_stress |
950 |
< |
integer, intent(in) :: i, j |
951 |
< |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
952 |
< |
real ( kind = dp ) :: r, rc |
953 |
< |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
954 |
< |
|
955 |
< |
logical :: is_EAM_i, is_EAM_j |
956 |
< |
|
957 |
< |
integer :: me_i, me_j |
958 |
< |
|
1510 |
> |
real( kind = dp ) :: sw |
1511 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1512 |
> |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1513 |
> |
real (kind=dp), dimension(9,nLocal) :: A |
1514 |
> |
real (kind=dp), dimension(3,nLocal) :: f |
1515 |
> |
real (kind=dp), dimension(3,nLocal) :: t |
1516 |
|
|
1517 |
< |
r = sqrt(rijsq) |
1518 |
< |
if (SIM_uses_molecular_cutoffs) then |
1519 |
< |
rc = sqrt(rcijsq) |
1520 |
< |
else |
1521 |
< |
rc = r |
965 |
< |
endif |
966 |
< |
|
1517 |
> |
logical, intent(inout) :: do_pot, do_stress |
1518 |
> |
integer, intent(in) :: i, j |
1519 |
> |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq, rCut |
1520 |
> |
real ( kind = dp ) :: r, rc |
1521 |
> |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1522 |
|
|
1523 |
+ |
integer :: me_i, me_j, iHash |
1524 |
+ |
|
1525 |
+ |
r = sqrt(rijsq) |
1526 |
+ |
|
1527 |
|
#ifdef IS_MPI |
1528 |
< |
me_i = atid_row(i) |
1529 |
< |
me_j = atid_col(j) |
1528 |
> |
me_i = atid_row(i) |
1529 |
> |
me_j = atid_col(j) |
1530 |
|
#else |
1531 |
< |
me_i = atid(i) |
1532 |
< |
me_j = atid(j) |
1531 |
> |
me_i = atid(i) |
1532 |
> |
me_j = atid(j) |
1533 |
|
#endif |
1534 |
< |
|
1535 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
977 |
< |
|
978 |
< |
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
979 |
< |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
980 |
< |
|
981 |
< |
endif |
982 |
< |
|
983 |
< |
end subroutine do_prepair |
984 |
< |
|
985 |
< |
|
986 |
< |
subroutine do_preforce(nlocal,pot) |
987 |
< |
integer :: nlocal |
988 |
< |
real( kind = dp ) :: pot |
989 |
< |
|
990 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
991 |
< |
call calc_EAM_preforce_Frho(nlocal,pot) |
992 |
< |
endif |
993 |
< |
|
994 |
< |
|
995 |
< |
end subroutine do_preforce |
996 |
< |
|
997 |
< |
|
998 |
< |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
999 |
< |
|
1000 |
< |
real (kind = dp), dimension(3) :: q_i |
1001 |
< |
real (kind = dp), dimension(3) :: q_j |
1002 |
< |
real ( kind = dp ), intent(out) :: r_sq |
1003 |
< |
real( kind = dp ) :: d(3), scaled(3) |
1004 |
< |
integer i |
1005 |
< |
|
1006 |
< |
d(1:3) = q_j(1:3) - q_i(1:3) |
1007 |
< |
|
1008 |
< |
! Wrap back into periodic box if necessary |
1009 |
< |
if ( SIM_uses_PBC ) then |
1010 |
< |
|
1011 |
< |
if( .not.boxIsOrthorhombic ) then |
1012 |
< |
! calc the scaled coordinates. |
1013 |
< |
|
1014 |
< |
scaled = matmul(HmatInv, d) |
1015 |
< |
|
1016 |
< |
! wrap the scaled coordinates |
1017 |
< |
|
1018 |
< |
scaled = scaled - anint(scaled) |
1019 |
< |
|
1020 |
< |
|
1021 |
< |
! calc the wrapped real coordinates from the wrapped scaled |
1022 |
< |
! coordinates |
1023 |
< |
|
1024 |
< |
d = matmul(Hmat,scaled) |
1025 |
< |
|
1026 |
< |
else |
1027 |
< |
! calc the scaled coordinates. |
1028 |
< |
|
1029 |
< |
do i = 1, 3 |
1030 |
< |
scaled(i) = d(i) * HmatInv(i,i) |
1031 |
< |
|
1032 |
< |
! wrap the scaled coordinates |
1033 |
< |
|
1034 |
< |
scaled(i) = scaled(i) - anint(scaled(i)) |
1035 |
< |
|
1036 |
< |
! calc the wrapped real coordinates from the wrapped scaled |
1037 |
< |
! coordinates |
1038 |
< |
|
1039 |
< |
d(i) = scaled(i)*Hmat(i,i) |
1040 |
< |
enddo |
1041 |
< |
endif |
1042 |
< |
|
1043 |
< |
endif |
1044 |
< |
|
1045 |
< |
r_sq = dot_product(d,d) |
1046 |
< |
|
1047 |
< |
end subroutine get_interatomic_vector |
1048 |
< |
|
1049 |
< |
subroutine zero_work_arrays() |
1050 |
< |
|
1051 |
< |
#ifdef IS_MPI |
1052 |
< |
|
1053 |
< |
q_Row = 0.0_dp |
1054 |
< |
q_Col = 0.0_dp |
1534 |
> |
|
1535 |
> |
iHash = InteractionHash(me_i, me_j) |
1536 |
|
|
1537 |
< |
q_group_Row = 0.0_dp |
1538 |
< |
q_group_Col = 0.0_dp |
1539 |
< |
|
1059 |
< |
u_l_Row = 0.0_dp |
1060 |
< |
u_l_Col = 0.0_dp |
1061 |
< |
|
1062 |
< |
A_Row = 0.0_dp |
1063 |
< |
A_Col = 0.0_dp |
1064 |
< |
|
1065 |
< |
f_Row = 0.0_dp |
1066 |
< |
f_Col = 0.0_dp |
1067 |
< |
f_Temp = 0.0_dp |
1068 |
< |
|
1069 |
< |
t_Row = 0.0_dp |
1070 |
< |
t_Col = 0.0_dp |
1071 |
< |
t_Temp = 0.0_dp |
1072 |
< |
|
1073 |
< |
pot_Row = 0.0_dp |
1074 |
< |
pot_Col = 0.0_dp |
1075 |
< |
pot_Temp = 0.0_dp |
1076 |
< |
|
1077 |
< |
rf_Row = 0.0_dp |
1078 |
< |
rf_Col = 0.0_dp |
1079 |
< |
rf_Temp = 0.0_dp |
1080 |
< |
|
1081 |
< |
#endif |
1082 |
< |
|
1083 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1084 |
< |
call clean_EAM() |
1085 |
< |
endif |
1086 |
< |
|
1087 |
< |
rf = 0.0_dp |
1088 |
< |
tau_Temp = 0.0_dp |
1089 |
< |
virial_Temp = 0.0_dp |
1090 |
< |
end subroutine zero_work_arrays |
1091 |
< |
|
1092 |
< |
function skipThisPair(atom1, atom2) result(skip_it) |
1093 |
< |
integer, intent(in) :: atom1 |
1094 |
< |
integer, intent(in), optional :: atom2 |
1095 |
< |
logical :: skip_it |
1096 |
< |
integer :: unique_id_1, unique_id_2 |
1097 |
< |
integer :: me_i,me_j |
1098 |
< |
integer :: i |
1099 |
< |
|
1100 |
< |
skip_it = .false. |
1101 |
< |
|
1102 |
< |
!! there are a number of reasons to skip a pair or a particle |
1103 |
< |
!! mostly we do this to exclude atoms who are involved in short |
1104 |
< |
!! range interactions (bonds, bends, torsions), but we also need |
1105 |
< |
!! to exclude some overcounted interactions that result from |
1106 |
< |
!! the parallel decomposition |
1107 |
< |
|
1108 |
< |
#ifdef IS_MPI |
1109 |
< |
!! in MPI, we have to look up the unique IDs for each atom |
1110 |
< |
unique_id_1 = AtomRowToGlobal(atom1) |
1111 |
< |
#else |
1112 |
< |
!! in the normal loop, the atom numbers are unique |
1113 |
< |
unique_id_1 = atom1 |
1114 |
< |
#endif |
1115 |
< |
|
1116 |
< |
!! We were called with only one atom, so just check the global exclude |
1117 |
< |
!! list for this atom |
1118 |
< |
if (.not. present(atom2)) then |
1119 |
< |
do i = 1, nExcludes_global |
1120 |
< |
if (excludesGlobal(i) == unique_id_1) then |
1121 |
< |
skip_it = .true. |
1122 |
< |
return |
1123 |
< |
end if |
1124 |
< |
end do |
1125 |
< |
return |
1126 |
< |
end if |
1127 |
< |
|
1128 |
< |
#ifdef IS_MPI |
1129 |
< |
unique_id_2 = AtomColToGlobal(atom2) |
1130 |
< |
#else |
1131 |
< |
unique_id_2 = atom2 |
1132 |
< |
#endif |
1133 |
< |
|
1134 |
< |
#ifdef IS_MPI |
1135 |
< |
!! this situation should only arise in MPI simulations |
1136 |
< |
if (unique_id_1 == unique_id_2) then |
1137 |
< |
skip_it = .true. |
1138 |
< |
return |
1139 |
< |
end if |
1140 |
< |
|
1141 |
< |
!! this prevents us from doing the pair on multiple processors |
1142 |
< |
if (unique_id_1 < unique_id_2) then |
1143 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1144 |
< |
skip_it = .true. |
1145 |
< |
return |
1146 |
< |
endif |
1147 |
< |
else |
1148 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1149 |
< |
skip_it = .true. |
1150 |
< |
return |
1151 |
< |
endif |
1152 |
< |
endif |
1153 |
< |
#endif |
1154 |
< |
|
1155 |
< |
!! the rest of these situations can happen in all simulations: |
1156 |
< |
do i = 1, nExcludes_global |
1157 |
< |
if ((excludesGlobal(i) == unique_id_1) .or. & |
1158 |
< |
(excludesGlobal(i) == unique_id_2)) then |
1159 |
< |
skip_it = .true. |
1160 |
< |
return |
1161 |
< |
endif |
1162 |
< |
enddo |
1163 |
< |
|
1164 |
< |
do i = 1, nSkipsForAtom(atom1) |
1165 |
< |
if (skipsForAtom(atom1, i) .eq. unique_id_2) then |
1166 |
< |
skip_it = .true. |
1167 |
< |
return |
1168 |
< |
endif |
1169 |
< |
end do |
1170 |
< |
|
1171 |
< |
return |
1172 |
< |
end function skipThisPair |
1173 |
< |
|
1174 |
< |
function FF_UsesDirectionalAtoms() result(doesit) |
1175 |
< |
logical :: doesit |
1176 |
< |
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
1177 |
< |
FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes |
1178 |
< |
end function FF_UsesDirectionalAtoms |
1179 |
< |
|
1180 |
< |
function FF_RequiresPrepairCalc() result(doesit) |
1181 |
< |
logical :: doesit |
1182 |
< |
doesit = FF_uses_EAM |
1183 |
< |
end function FF_RequiresPrepairCalc |
1184 |
< |
|
1185 |
< |
function FF_RequiresPostpairCalc() result(doesit) |
1186 |
< |
logical :: doesit |
1187 |
< |
doesit = FF_uses_RF |
1188 |
< |
end function FF_RequiresPostpairCalc |
1189 |
< |
|
1190 |
< |
#ifdef PROFILE |
1191 |
< |
function getforcetime() result(totalforcetime) |
1192 |
< |
real(kind=dp) :: totalforcetime |
1193 |
< |
totalforcetime = forcetime |
1194 |
< |
end function getforcetime |
1195 |
< |
#endif |
1196 |
< |
|
1197 |
< |
!! This cleans componets of force arrays belonging only to fortran |
1537 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1538 |
> |
call calc_EAM_prepair_rho(i, j, d, r, rijsq) |
1539 |
> |
endif |
1540 |
|
|
1541 |
< |
subroutine add_stress_tensor(dpair, fpair) |
1542 |
< |
|
1543 |
< |
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
1544 |
< |
|
1545 |
< |
! because the d vector is the rj - ri vector, and |
1204 |
< |
! because fx, fy, fz are the force on atom i, we need a |
1205 |
< |
! negative sign here: |
1206 |
< |
|
1207 |
< |
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
1208 |
< |
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
1209 |
< |
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
1210 |
< |
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
1211 |
< |
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
1212 |
< |
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
1213 |
< |
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
1214 |
< |
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
1215 |
< |
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
1216 |
< |
|
1217 |
< |
virial_Temp = virial_Temp + & |
1218 |
< |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
1219 |
< |
|
1220 |
< |
end subroutine add_stress_tensor |
1221 |
< |
|
1222 |
< |
end module doForces |
1541 |
> |
if ( iand(iHash, SC_PAIR).ne.0 ) then |
1542 |
> |
call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut ) |
1543 |
> |
endif |
1544 |
> |
|
1545 |
> |
end subroutine do_prepair |
1546 |
|
|
1224 |
– |
!! Interfaces for C programs to module.... |
1547 |
|
|
1548 |
< |
subroutine initFortranFF(use_RF_c, thisStat) |
1549 |
< |
use doForces, ONLY: init_FF |
1550 |
< |
logical, intent(in) :: use_RF_c |
1548 |
> |
subroutine do_preforce(nlocal,pot) |
1549 |
> |
integer :: nlocal |
1550 |
> |
real( kind = dp ),dimension(LR_POT_TYPES) :: pot |
1551 |
|
|
1552 |
< |
integer, intent(out) :: thisStat |
1553 |
< |
call init_FF(use_RF_c, thisStat) |
1552 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1553 |
> |
call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT)) |
1554 |
> |
endif |
1555 |
> |
if (FF_uses_SC .and. SIM_uses_SC) then |
1556 |
> |
call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT)) |
1557 |
> |
endif |
1558 |
> |
end subroutine do_preforce |
1559 |
|
|
1233 |
– |
end subroutine initFortranFF |
1560 |
|
|
1561 |
< |
subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, & |
1236 |
< |
do_pot_c, do_stress_c, error) |
1237 |
< |
|
1238 |
< |
use definitions, ONLY: dp |
1239 |
< |
use simulation |
1240 |
< |
use doForces, ONLY: do_force_loop |
1241 |
< |
!! Position array provided by C, dimensioned by getNlocal |
1242 |
< |
real ( kind = dp ), dimension(3, nLocal) :: q |
1243 |
< |
!! molecular center-of-mass position array |
1244 |
< |
real ( kind = dp ), dimension(3, nGroups) :: q_group |
1245 |
< |
!! Rotation Matrix for each long range particle in simulation. |
1246 |
< |
real( kind = dp), dimension(9, nLocal) :: A |
1247 |
< |
!! Unit vectors for dipoles (lab frame) |
1248 |
< |
real( kind = dp ), dimension(3,nLocal) :: u_l |
1249 |
< |
!! Force array provided by C, dimensioned by getNlocal |
1250 |
< |
real ( kind = dp ), dimension(3,nLocal) :: f |
1251 |
< |
!! Torsion array provided by C, dimensioned by getNlocal |
1252 |
< |
real( kind = dp ), dimension(3,nLocal) :: t |
1561 |
> |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
1562 |
|
|
1563 |
< |
!! Stress Tensor |
1564 |
< |
real( kind = dp), dimension(9) :: tau |
1565 |
< |
real ( kind = dp ) :: pot |
1566 |
< |
logical ( kind = 2) :: do_pot_c, do_stress_c |
1567 |
< |
integer :: error |
1568 |
< |
|
1569 |
< |
call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, & |
1570 |
< |
do_pot_c, do_stress_c, error) |
1571 |
< |
|
1572 |
< |
end subroutine doForceloop |
1563 |
> |
real (kind = dp), dimension(3) :: q_i |
1564 |
> |
real (kind = dp), dimension(3) :: q_j |
1565 |
> |
real ( kind = dp ), intent(out) :: r_sq |
1566 |
> |
real( kind = dp ) :: d(3), scaled(3) |
1567 |
> |
integer i |
1568 |
> |
|
1569 |
> |
d(1) = q_j(1) - q_i(1) |
1570 |
> |
d(2) = q_j(2) - q_i(2) |
1571 |
> |
d(3) = q_j(3) - q_i(3) |
1572 |
> |
|
1573 |
> |
! Wrap back into periodic box if necessary |
1574 |
> |
if ( SIM_uses_PBC ) then |
1575 |
> |
|
1576 |
> |
if( .not.boxIsOrthorhombic ) then |
1577 |
> |
! calc the scaled coordinates. |
1578 |
> |
! scaled = matmul(HmatInv, d) |
1579 |
> |
|
1580 |
> |
scaled(1) = HmatInv(1,1)*d(1) + HmatInv(1,2)*d(2) + HmatInv(1,3)*d(3) |
1581 |
> |
scaled(2) = HmatInv(2,1)*d(1) + HmatInv(2,2)*d(2) + HmatInv(2,3)*d(3) |
1582 |
> |
scaled(3) = HmatInv(3,1)*d(1) + HmatInv(3,2)*d(2) + HmatInv(3,3)*d(3) |
1583 |
> |
|
1584 |
> |
! wrap the scaled coordinates |
1585 |
> |
|
1586 |
> |
scaled(1) = scaled(1) - anint(scaled(1), kind=dp) |
1587 |
> |
scaled(2) = scaled(2) - anint(scaled(2), kind=dp) |
1588 |
> |
scaled(3) = scaled(3) - anint(scaled(3), kind=dp) |
1589 |
> |
|
1590 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
1591 |
> |
! coordinates |
1592 |
> |
! d = matmul(Hmat,scaled) |
1593 |
> |
d(1)= Hmat(1,1)*scaled(1) + Hmat(1,2)*scaled(2) + Hmat(1,3)*scaled(3) |
1594 |
> |
d(2)= Hmat(2,1)*scaled(1) + Hmat(2,2)*scaled(2) + Hmat(2,3)*scaled(3) |
1595 |
> |
d(3)= Hmat(3,1)*scaled(1) + Hmat(3,2)*scaled(2) + Hmat(3,3)*scaled(3) |
1596 |
> |
|
1597 |
> |
else |
1598 |
> |
! calc the scaled coordinates. |
1599 |
> |
|
1600 |
> |
scaled(1) = d(1) * HmatInv(1,1) |
1601 |
> |
scaled(2) = d(2) * HmatInv(2,2) |
1602 |
> |
scaled(3) = d(3) * HmatInv(3,3) |
1603 |
> |
|
1604 |
> |
! wrap the scaled coordinates |
1605 |
> |
|
1606 |
> |
scaled(1) = scaled(1) - anint(scaled(1), kind=dp) |
1607 |
> |
scaled(2) = scaled(2) - anint(scaled(2), kind=dp) |
1608 |
> |
scaled(3) = scaled(3) - anint(scaled(3), kind=dp) |
1609 |
> |
|
1610 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
1611 |
> |
! coordinates |
1612 |
> |
|
1613 |
> |
d(1) = scaled(1)*Hmat(1,1) |
1614 |
> |
d(2) = scaled(2)*Hmat(2,2) |
1615 |
> |
d(3) = scaled(3)*Hmat(3,3) |
1616 |
> |
|
1617 |
> |
endif |
1618 |
> |
|
1619 |
> |
endif |
1620 |
> |
|
1621 |
> |
r_sq = d(1)*d(1) + d(2)*d(2) + d(3)*d(3) |
1622 |
> |
|
1623 |
> |
end subroutine get_interatomic_vector |
1624 |
> |
|
1625 |
> |
subroutine zero_work_arrays() |
1626 |
> |
|
1627 |
> |
#ifdef IS_MPI |
1628 |
> |
|
1629 |
> |
q_Row = 0.0_dp |
1630 |
> |
q_Col = 0.0_dp |
1631 |
> |
|
1632 |
> |
q_group_Row = 0.0_dp |
1633 |
> |
q_group_Col = 0.0_dp |
1634 |
> |
|
1635 |
> |
eFrame_Row = 0.0_dp |
1636 |
> |
eFrame_Col = 0.0_dp |
1637 |
> |
|
1638 |
> |
A_Row = 0.0_dp |
1639 |
> |
A_Col = 0.0_dp |
1640 |
> |
|
1641 |
> |
f_Row = 0.0_dp |
1642 |
> |
f_Col = 0.0_dp |
1643 |
> |
f_Temp = 0.0_dp |
1644 |
> |
|
1645 |
> |
t_Row = 0.0_dp |
1646 |
> |
t_Col = 0.0_dp |
1647 |
> |
t_Temp = 0.0_dp |
1648 |
> |
|
1649 |
> |
pot_Row = 0.0_dp |
1650 |
> |
pot_Col = 0.0_dp |
1651 |
> |
pot_Temp = 0.0_dp |
1652 |
> |
|
1653 |
> |
#endif |
1654 |
> |
|
1655 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1656 |
> |
call clean_EAM() |
1657 |
> |
endif |
1658 |
> |
|
1659 |
> |
end subroutine zero_work_arrays |
1660 |
> |
|
1661 |
> |
function skipThisPair(atom1, atom2) result(skip_it) |
1662 |
> |
integer, intent(in) :: atom1 |
1663 |
> |
integer, intent(in), optional :: atom2 |
1664 |
> |
logical :: skip_it |
1665 |
> |
integer :: unique_id_1, unique_id_2 |
1666 |
> |
integer :: me_i,me_j |
1667 |
> |
integer :: i |
1668 |
> |
|
1669 |
> |
skip_it = .false. |
1670 |
> |
|
1671 |
> |
!! there are a number of reasons to skip a pair or a particle |
1672 |
> |
!! mostly we do this to exclude atoms who are involved in short |
1673 |
> |
!! range interactions (bonds, bends, torsions), but we also need |
1674 |
> |
!! to exclude some overcounted interactions that result from |
1675 |
> |
!! the parallel decomposition |
1676 |
> |
|
1677 |
> |
#ifdef IS_MPI |
1678 |
> |
!! in MPI, we have to look up the unique IDs for each atom |
1679 |
> |
unique_id_1 = AtomRowToGlobal(atom1) |
1680 |
> |
#else |
1681 |
> |
!! in the normal loop, the atom numbers are unique |
1682 |
> |
unique_id_1 = atom1 |
1683 |
> |
#endif |
1684 |
> |
|
1685 |
> |
!! We were called with only one atom, so just check the global exclude |
1686 |
> |
!! list for this atom |
1687 |
> |
if (.not. present(atom2)) then |
1688 |
> |
do i = 1, nExcludes_global |
1689 |
> |
if (excludesGlobal(i) == unique_id_1) then |
1690 |
> |
skip_it = .true. |
1691 |
> |
return |
1692 |
> |
end if |
1693 |
> |
end do |
1694 |
> |
return |
1695 |
> |
end if |
1696 |
> |
|
1697 |
> |
#ifdef IS_MPI |
1698 |
> |
unique_id_2 = AtomColToGlobal(atom2) |
1699 |
> |
#else |
1700 |
> |
unique_id_2 = atom2 |
1701 |
> |
#endif |
1702 |
> |
|
1703 |
> |
#ifdef IS_MPI |
1704 |
> |
!! this situation should only arise in MPI simulations |
1705 |
> |
if (unique_id_1 == unique_id_2) then |
1706 |
> |
skip_it = .true. |
1707 |
> |
return |
1708 |
> |
end if |
1709 |
> |
|
1710 |
> |
!! this prevents us from doing the pair on multiple processors |
1711 |
> |
if (unique_id_1 < unique_id_2) then |
1712 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1713 |
> |
skip_it = .true. |
1714 |
> |
return |
1715 |
> |
endif |
1716 |
> |
else |
1717 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1718 |
> |
skip_it = .true. |
1719 |
> |
return |
1720 |
> |
endif |
1721 |
> |
endif |
1722 |
> |
#endif |
1723 |
> |
|
1724 |
> |
!! the rest of these situations can happen in all simulations: |
1725 |
> |
do i = 1, nExcludes_global |
1726 |
> |
if ((excludesGlobal(i) == unique_id_1) .or. & |
1727 |
> |
(excludesGlobal(i) == unique_id_2)) then |
1728 |
> |
skip_it = .true. |
1729 |
> |
return |
1730 |
> |
endif |
1731 |
> |
enddo |
1732 |
> |
|
1733 |
> |
do i = 1, nSkipsForAtom(atom1) |
1734 |
> |
if (skipsForAtom(atom1, i) .eq. unique_id_2) then |
1735 |
> |
skip_it = .true. |
1736 |
> |
return |
1737 |
> |
endif |
1738 |
> |
end do |
1739 |
> |
|
1740 |
> |
return |
1741 |
> |
end function skipThisPair |
1742 |
> |
|
1743 |
> |
function FF_UsesDirectionalAtoms() result(doesit) |
1744 |
> |
logical :: doesit |
1745 |
> |
doesit = FF_uses_DirectionalAtoms |
1746 |
> |
end function FF_UsesDirectionalAtoms |
1747 |
> |
|
1748 |
> |
function FF_RequiresPrepairCalc() result(doesit) |
1749 |
> |
logical :: doesit |
1750 |
> |
doesit = FF_uses_EAM .or. FF_uses_SC & |
1751 |
> |
.or. FF_uses_MEAM |
1752 |
> |
end function FF_RequiresPrepairCalc |
1753 |
> |
|
1754 |
> |
#ifdef PROFILE |
1755 |
> |
function getforcetime() result(totalforcetime) |
1756 |
> |
real(kind=dp) :: totalforcetime |
1757 |
> |
totalforcetime = forcetime |
1758 |
> |
end function getforcetime |
1759 |
> |
#endif |
1760 |
> |
|
1761 |
> |
!! This cleans componets of force arrays belonging only to fortran |
1762 |
> |
|
1763 |
> |
subroutine add_stress_tensor(dpair, fpair, tau) |
1764 |
> |
|
1765 |
> |
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
1766 |
> |
real( kind = dp ), dimension(9), intent(inout) :: tau |
1767 |
> |
|
1768 |
> |
! because the d vector is the rj - ri vector, and |
1769 |
> |
! because fx, fy, fz are the force on atom i, we need a |
1770 |
> |
! negative sign here: |
1771 |
> |
|
1772 |
> |
tau(1) = tau(1) - dpair(1) * fpair(1) |
1773 |
> |
tau(2) = tau(2) - dpair(1) * fpair(2) |
1774 |
> |
tau(3) = tau(3) - dpair(1) * fpair(3) |
1775 |
> |
tau(4) = tau(4) - dpair(2) * fpair(1) |
1776 |
> |
tau(5) = tau(5) - dpair(2) * fpair(2) |
1777 |
> |
tau(6) = tau(6) - dpair(2) * fpair(3) |
1778 |
> |
tau(7) = tau(7) - dpair(3) * fpair(1) |
1779 |
> |
tau(8) = tau(8) - dpair(3) * fpair(2) |
1780 |
> |
tau(9) = tau(9) - dpair(3) * fpair(3) |
1781 |
> |
|
1782 |
> |
end subroutine add_stress_tensor |
1783 |
> |
|
1784 |
> |
end module doForces |