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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 1.8 2004-11-11 21:46:29 chrisfen Exp $, $Date: 2004-11-11 21:46:29 $, $Name: not supported by cvs2svn $, $Revision: 1.8 $ |
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!! @version $Id: doForces.F90,v 1.52 2005-10-10 21:34:54 chuckv Exp $, $Date: 2005-10-10 21:34:54 $, $Name: not supported by cvs2svn $, $Revision: 1.52 $ |
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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 sticky |
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use electrostatic_module |
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use reaction_field_module |
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use gb_pair |
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use shapes |
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use vector_class |
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|
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#define __FORTRAN90 |
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#include "UseTheForce/fSwitchingFunction.h" |
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#include "UseTheForce/fCutoffPolicy.h" |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
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|
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|
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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
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INTEGER, PARAMETER:: PAIR_LOOP = 2 |
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|
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logical, save :: 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 :: haveRlist = .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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|
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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_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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|
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real(kind=dp), save :: rlist, rlistsq |
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> |
integer, save :: electrostaticSummationMethod |
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|
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public :: init_FF |
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public :: setDefaultCutoffs |
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public :: do_force_loop |
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public :: setRlistDF |
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public :: createInteractionHash |
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public :: createGtypeCutoffMap |
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public :: getStickyCut |
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public :: getStickyPowerCut |
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public :: getGayBerneCut |
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public :: getEAMCut |
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public :: getShapeCut |
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|
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#ifdef PROFILE |
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public :: getforcetime |
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real :: 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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|
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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 |
138 |
> |
real(kind=dp) :: rlistsq |
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> |
end type gtypeCutoffs |
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type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
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|
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integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
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real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
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real(kind=dp),save :: listSkin |
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|
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contains |
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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(status) |
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integer :: nAtypes |
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integer :: status |
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integer, intent(out) :: 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 :: j_is_LJ |
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logical :: j_is_Elect |
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logical :: j_is_Sticky |
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logical :: j_is_StickyP |
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logical :: j_is_GB |
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logical :: j_is_EAM |
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logical :: j_is_Shape |
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real(kind=dp) :: myRcut |
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|
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status = 0 |
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status = 0 |
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if (.not. associated(atypes)) then |
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call handleError("atype", "atypes was not present before call of createInteractionHash!") |
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status = -1 |
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return |
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endif |
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|
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nAtypes = getSize(atypes) |
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|
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|
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if (nAtypes == 0) then |
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status = -1 |
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return |
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end if |
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|
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if (.not. allocated(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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endif |
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|
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if (.not. allocated(atypeMaxCutoff)) then |
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allocate(atypeMaxCutoff(nAtypes)) |
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endif |
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|
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do i = 1, nAtypes |
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call getElementProperty(atypes, i, "is_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) |
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call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
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call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
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call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
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call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
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call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
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|
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< |
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
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PropertyMap(i)%is_LennardJones = thisProperty |
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|
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call getElementProperty(atypes, i, "is_Electrostatic", thisProperty) |
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PropertyMap(i)%is_Electrostatic = thisProperty |
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do j = i, nAtypes |
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|
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call getElementProperty(atypes, i, "is_Charge", thisProperty) |
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PropertyMap(i)%is_Charge = thisProperty |
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|
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call getElementProperty(atypes, i, "is_Dipole", thisProperty) |
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PropertyMap(i)%is_Dipole = thisProperty |
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> |
iHash = 0 |
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myRcut = 0.0_dp |
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|
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< |
call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
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PropertyMap(i)%is_Sticky = thisProperty |
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|
211 |
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call getElementProperty(atypes, i, "is_GayBerne", thisProperty) |
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PropertyMap(i)%is_GayBerne = thisProperty |
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|
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< |
call getElementProperty(atypes, i, "is_EAM", thisProperty) |
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PropertyMap(i)%is_EAM = thisProperty |
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> |
call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ) |
209 |
> |
call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect) |
210 |
> |
call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky) |
211 |
> |
call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP) |
212 |
> |
call getElementProperty(atypes, j, "is_GayBerne", j_is_GB) |
213 |
> |
call getElementProperty(atypes, j, "is_EAM", j_is_EAM) |
214 |
> |
call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
215 |
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|
216 |
< |
call getElementProperty(atypes, i, "is_Shape", thisProperty) |
217 |
< |
PropertyMap(i)%is_Shape = thisProperty |
216 |
> |
if (i_is_LJ .and. j_is_LJ) then |
217 |
> |
iHash = ior(iHash, LJ_PAIR) |
218 |
> |
endif |
219 |
> |
|
220 |
> |
if (i_is_Elect .and. j_is_Elect) then |
221 |
> |
iHash = ior(iHash, ELECTROSTATIC_PAIR) |
222 |
> |
endif |
223 |
> |
|
224 |
> |
if (i_is_Sticky .and. j_is_Sticky) then |
225 |
> |
iHash = ior(iHash, STICKY_PAIR) |
226 |
> |
endif |
227 |
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|
228 |
< |
call getElementProperty(atypes, i, "is_FLARB", thisProperty) |
229 |
< |
PropertyMap(i)%is_FLARB = thisProperty |
228 |
> |
if (i_is_StickyP .and. j_is_StickyP) then |
229 |
> |
iHash = ior(iHash, STICKYPOWER_PAIR) |
230 |
> |
endif |
231 |
> |
|
232 |
> |
if (i_is_EAM .and. j_is_EAM) then |
233 |
> |
iHash = ior(iHash, EAM_PAIR) |
234 |
> |
endif |
235 |
> |
|
236 |
> |
if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
237 |
> |
if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
238 |
> |
if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ) |
239 |
> |
|
240 |
> |
if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR) |
241 |
> |
if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ) |
242 |
> |
if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
243 |
> |
|
244 |
> |
|
245 |
> |
InteractionHash(i,j) = iHash |
246 |
> |
InteractionHash(j,i) = iHash |
247 |
> |
|
248 |
> |
end do |
249 |
> |
|
250 |
|
end do |
251 |
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|
252 |
< |
havePropertyMap = .true. |
252 |
> |
haveInteractionHash = .true. |
253 |
> |
end subroutine createInteractionHash |
254 |
|
|
255 |
< |
end subroutine createPropertyMap |
255 |
> |
subroutine createGtypeCutoffMap(stat) |
256 |
> |
|
257 |
> |
integer, intent(out), optional :: stat |
258 |
> |
logical :: i_is_LJ |
259 |
> |
logical :: i_is_Elect |
260 |
> |
logical :: i_is_Sticky |
261 |
> |
logical :: i_is_StickyP |
262 |
> |
logical :: i_is_GB |
263 |
> |
logical :: i_is_EAM |
264 |
> |
logical :: i_is_Shape |
265 |
> |
logical :: GtypeFound |
266 |
> |
|
267 |
> |
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
268 |
> |
integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j |
269 |
> |
integer :: nGroupsInRow |
270 |
> |
integer :: nGroupsInCol |
271 |
> |
integer :: nGroupTypesRow,nGroupTypesCol |
272 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin |
273 |
> |
real(kind=dp) :: biggestAtypeCutoff |
274 |
> |
|
275 |
> |
stat = 0 |
276 |
> |
if (.not. haveInteractionHash) then |
277 |
> |
call createInteractionHash(myStatus) |
278 |
> |
if (myStatus .ne. 0) then |
279 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
280 |
> |
stat = -1 |
281 |
> |
return |
282 |
> |
endif |
283 |
> |
endif |
284 |
> |
#ifdef IS_MPI |
285 |
> |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
286 |
> |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
287 |
> |
#endif |
288 |
> |
nAtypes = getSize(atypes) |
289 |
> |
! Set all of the initial cutoffs to zero. |
290 |
> |
atypeMaxCutoff = 0.0_dp |
291 |
> |
do i = 1, nAtypes |
292 |
> |
if (SimHasAtype(i)) then |
293 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
294 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
295 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
296 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
297 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
298 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
299 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
300 |
> |
|
301 |
> |
|
302 |
> |
if (haveDefaultCutoffs) then |
303 |
> |
atypeMaxCutoff(i) = defaultRcut |
304 |
> |
else |
305 |
> |
if (i_is_LJ) then |
306 |
> |
thisRcut = getSigma(i) * 2.5_dp |
307 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
308 |
> |
endif |
309 |
> |
if (i_is_Elect) then |
310 |
> |
thisRcut = defaultRcut |
311 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
312 |
> |
endif |
313 |
> |
if (i_is_Sticky) then |
314 |
> |
thisRcut = getStickyCut(i) |
315 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
316 |
> |
endif |
317 |
> |
if (i_is_StickyP) then |
318 |
> |
thisRcut = getStickyPowerCut(i) |
319 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
320 |
> |
endif |
321 |
> |
if (i_is_GB) then |
322 |
> |
thisRcut = getGayBerneCut(i) |
323 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
324 |
> |
endif |
325 |
> |
if (i_is_EAM) then |
326 |
> |
thisRcut = getEAMCut(i) |
327 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
328 |
> |
endif |
329 |
> |
if (i_is_Shape) then |
330 |
> |
thisRcut = getShapeCut(i) |
331 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
332 |
> |
endif |
333 |
> |
endif |
334 |
> |
|
335 |
> |
|
336 |
> |
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
337 |
> |
biggestAtypeCutoff = atypeMaxCutoff(i) |
338 |
> |
endif |
339 |
> |
|
340 |
> |
endif |
341 |
> |
enddo |
342 |
> |
|
343 |
> |
|
344 |
> |
|
345 |
> |
istart = 1 |
346 |
> |
jstart = 1 |
347 |
> |
#ifdef IS_MPI |
348 |
> |
iend = nGroupsInRow |
349 |
> |
jend = nGroupsInCol |
350 |
> |
#else |
351 |
> |
iend = nGroups |
352 |
> |
jend = nGroups |
353 |
> |
#endif |
354 |
> |
|
355 |
> |
!! allocate the groupToGtype and gtypeMaxCutoff here. |
356 |
> |
if(.not.allocated(groupToGtypeRow)) then |
357 |
> |
! allocate(groupToGtype(iend)) |
358 |
> |
allocate(groupToGtypeRow(iend)) |
359 |
> |
else |
360 |
> |
deallocate(groupToGtypeRow) |
361 |
> |
allocate(groupToGtypeRow(iend)) |
362 |
> |
endif |
363 |
> |
if(.not.allocated(groupMaxCutoffRow)) then |
364 |
> |
allocate(groupMaxCutoffRow(iend)) |
365 |
> |
else |
366 |
> |
deallocate(groupMaxCutoffRow) |
367 |
> |
allocate(groupMaxCutoffRow(iend)) |
368 |
> |
end if |
369 |
> |
|
370 |
> |
if(.not.allocated(gtypeMaxCutoffRow)) then |
371 |
> |
allocate(gtypeMaxCutoffRow(iend)) |
372 |
> |
else |
373 |
> |
deallocate(gtypeMaxCutoffRow) |
374 |
> |
allocate(gtypeMaxCutoffRow(iend)) |
375 |
> |
endif |
376 |
> |
|
377 |
> |
|
378 |
> |
#ifdef IS_MPI |
379 |
> |
! We only allocate new storage if we are in MPI because Ncol /= Nrow |
380 |
> |
if(.not.associated(groupToGtypeCol)) then |
381 |
> |
allocate(groupToGtypeCol(jend)) |
382 |
> |
else |
383 |
> |
deallocate(groupToGtypeCol) |
384 |
> |
allocate(groupToGtypeCol(jend)) |
385 |
> |
end if |
386 |
> |
|
387 |
> |
if(.not.associated(groupToGtypeCol)) then |
388 |
> |
allocate(groupToGtypeCol(jend)) |
389 |
> |
else |
390 |
> |
deallocate(groupToGtypeCol) |
391 |
> |
allocate(groupToGtypeCol(jend)) |
392 |
> |
end if |
393 |
> |
if(.not.associated(gtypeMaxCutoffCol)) then |
394 |
> |
allocate(gtypeMaxCutoffCol(jend)) |
395 |
> |
else |
396 |
> |
deallocate(gtypeMaxCutoffCol) |
397 |
> |
allocate(gtypeMaxCutoffCol(jend)) |
398 |
> |
end if |
399 |
> |
|
400 |
> |
groupMaxCutoffCol = 0.0_dp |
401 |
> |
gtypeMaxCutoffCol = 0.0_dp |
402 |
> |
|
403 |
> |
#endif |
404 |
> |
groupMaxCutoffRow = 0.0_dp |
405 |
> |
gtypeMaxCutoffRow = 0.0_dp |
406 |
> |
|
407 |
> |
|
408 |
> |
!! first we do a single loop over the cutoff groups to find the |
409 |
> |
!! largest cutoff for any atypes present in this group. We also |
410 |
> |
!! create gtypes at this point. |
411 |
> |
|
412 |
> |
tol = 1.0d-6 |
413 |
> |
nGroupTypesRow = 0 |
414 |
> |
|
415 |
> |
do i = istart, iend |
416 |
> |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
417 |
> |
groupMaxCutoffRow(i) = 0.0_dp |
418 |
> |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
419 |
> |
atom1 = groupListRow(ia) |
420 |
> |
#ifdef IS_MPI |
421 |
> |
me_i = atid_row(atom1) |
422 |
> |
#else |
423 |
> |
me_i = atid(atom1) |
424 |
> |
#endif |
425 |
> |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then |
426 |
> |
groupMaxCutoffRow(i)=atypeMaxCutoff(me_i) |
427 |
> |
endif |
428 |
> |
enddo |
429 |
|
|
430 |
+ |
if (nGroupTypesRow.eq.0) then |
431 |
+ |
nGroupTypesRow = nGroupTypesRow + 1 |
432 |
+ |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
433 |
+ |
groupToGtypeRow(i) = nGroupTypesRow |
434 |
+ |
else |
435 |
+ |
GtypeFound = .false. |
436 |
+ |
do g = 1, nGroupTypesRow |
437 |
+ |
if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then |
438 |
+ |
groupToGtypeRow(i) = g |
439 |
+ |
GtypeFound = .true. |
440 |
+ |
endif |
441 |
+ |
enddo |
442 |
+ |
if (.not.GtypeFound) then |
443 |
+ |
nGroupTypesRow = nGroupTypesRow + 1 |
444 |
+ |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
445 |
+ |
groupToGtypeRow(i) = nGroupTypesRow |
446 |
+ |
endif |
447 |
+ |
endif |
448 |
+ |
enddo |
449 |
+ |
|
450 |
+ |
#ifdef IS_MPI |
451 |
+ |
do j = jstart, jend |
452 |
+ |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
453 |
+ |
groupMaxCutoffCol(j) = 0.0_dp |
454 |
+ |
do ja = groupStartCol(j), groupStartCol(j+1)-1 |
455 |
+ |
atom1 = groupListCol(ja) |
456 |
+ |
|
457 |
+ |
me_j = atid_col(atom1) |
458 |
+ |
|
459 |
+ |
if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then |
460 |
+ |
groupMaxCutoffCol(j)=atypeMaxCutoff(me_j) |
461 |
+ |
endif |
462 |
+ |
enddo |
463 |
+ |
|
464 |
+ |
if (nGroupTypesCol.eq.0) then |
465 |
+ |
nGroupTypesCol = nGroupTypesCol + 1 |
466 |
+ |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
467 |
+ |
groupToGtypeCol(j) = nGroupTypesCol |
468 |
+ |
else |
469 |
+ |
GtypeFound = .false. |
470 |
+ |
do g = 1, nGroupTypesCol |
471 |
+ |
if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then |
472 |
+ |
groupToGtypeCol(j) = g |
473 |
+ |
GtypeFound = .true. |
474 |
+ |
endif |
475 |
+ |
enddo |
476 |
+ |
if (.not.GtypeFound) then |
477 |
+ |
nGroupTypesCol = nGroupTypesCol + 1 |
478 |
+ |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
479 |
+ |
groupToGtypeCol(j) = nGroupTypesCol |
480 |
+ |
endif |
481 |
+ |
endif |
482 |
+ |
enddo |
483 |
+ |
|
484 |
+ |
#else |
485 |
+ |
! Set pointers to information we just found |
486 |
+ |
nGroupTypesCol = nGroupTypesRow |
487 |
+ |
groupToGtypeCol => groupToGtypeRow |
488 |
+ |
gtypeMaxCutoffCol => gtypeMaxCutoffRow |
489 |
+ |
groupMaxCutoffCol => groupMaxCutoffRow |
490 |
+ |
#endif |
491 |
+ |
|
492 |
+ |
|
493 |
+ |
|
494 |
+ |
|
495 |
+ |
|
496 |
+ |
!! allocate the gtypeCutoffMap here. |
497 |
+ |
allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol)) |
498 |
+ |
!! then we do a double loop over all the group TYPES to find the cutoff |
499 |
+ |
!! map between groups of two types |
500 |
+ |
tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol)) |
501 |
+ |
|
502 |
+ |
do i = 1, nGroupTypesRow |
503 |
+ |
do j = 1, nGroupTypesCol |
504 |
+ |
|
505 |
+ |
select case(cutoffPolicy) |
506 |
+ |
case(TRADITIONAL_CUTOFF_POLICY) |
507 |
+ |
thisRcut = tradRcut |
508 |
+ |
case(MIX_CUTOFF_POLICY) |
509 |
+ |
thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j)) |
510 |
+ |
case(MAX_CUTOFF_POLICY) |
511 |
+ |
thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j)) |
512 |
+ |
case default |
513 |
+ |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
514 |
+ |
return |
515 |
+ |
end select |
516 |
+ |
gtypeCutoffMap(i,j)%rcut = thisRcut |
517 |
+ |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
518 |
+ |
skin = defaultRlist - defaultRcut |
519 |
+ |
listSkin = skin ! set neighbor list skin thickness |
520 |
+ |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
521 |
+ |
|
522 |
+ |
! sanity check |
523 |
+ |
|
524 |
+ |
if (haveDefaultCutoffs) then |
525 |
+ |
if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then |
526 |
+ |
call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff") |
527 |
+ |
endif |
528 |
+ |
endif |
529 |
+ |
enddo |
530 |
+ |
enddo |
531 |
+ |
if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow) |
532 |
+ |
if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow) |
533 |
+ |
if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff) |
534 |
+ |
#ifdef IS_MPI |
535 |
+ |
if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol) |
536 |
+ |
if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol) |
537 |
+ |
#endif |
538 |
+ |
groupMaxCutoffCol => null() |
539 |
+ |
gtypeMaxCutoffCol => null() |
540 |
+ |
|
541 |
+ |
haveGtypeCutoffMap = .true. |
542 |
+ |
end subroutine createGtypeCutoffMap |
543 |
+ |
|
544 |
+ |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
545 |
+ |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
546 |
+ |
integer, intent(in) :: cutPolicy |
547 |
+ |
|
548 |
+ |
defaultRcut = defRcut |
549 |
+ |
defaultRsw = defRsw |
550 |
+ |
defaultRlist = defRlist |
551 |
+ |
cutoffPolicy = cutPolicy |
552 |
+ |
|
553 |
+ |
haveDefaultCutoffs = .true. |
554 |
+ |
end subroutine setDefaultCutoffs |
555 |
+ |
|
556 |
+ |
subroutine setCutoffPolicy(cutPolicy) |
557 |
+ |
|
558 |
+ |
integer, intent(in) :: cutPolicy |
559 |
+ |
cutoffPolicy = cutPolicy |
560 |
+ |
call createGtypeCutoffMap() |
561 |
+ |
end subroutine setCutoffPolicy |
562 |
+ |
|
563 |
+ |
|
564 |
|
subroutine setSimVariables() |
565 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
172 |
– |
SIM_uses_LennardJones = SimUsesLennardJones() |
173 |
– |
SIM_uses_Electrostatics = SimUsesElectrostatics() |
174 |
– |
SIM_uses_Charges = SimUsesCharges() |
175 |
– |
SIM_uses_Dipoles = SimUsesDipoles() |
176 |
– |
SIM_uses_Sticky = SimUsesSticky() |
177 |
– |
SIM_uses_GayBerne = SimUsesGayBerne() |
566 |
|
SIM_uses_EAM = SimUsesEAM() |
179 |
– |
SIM_uses_Shapes = SimUsesShapes() |
180 |
– |
SIM_uses_FLARB = SimUsesFLARB() |
181 |
– |
SIM_uses_RF = SimUsesRF() |
567 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
568 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
569 |
|
SIM_uses_PBC = SimUsesPBC() |
579 |
|
integer :: myStatus |
580 |
|
|
581 |
|
error = 0 |
197 |
– |
|
198 |
– |
if (.not. havePropertyMap) then |
582 |
|
|
583 |
< |
myStatus = 0 |
583 |
> |
if (.not. haveInteractionHash) then |
584 |
> |
myStatus = 0 |
585 |
> |
call createInteractionHash(myStatus) |
586 |
> |
if (myStatus .ne. 0) then |
587 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
588 |
> |
error = -1 |
589 |
> |
return |
590 |
> |
endif |
591 |
> |
endif |
592 |
|
|
593 |
< |
call createPropertyMap(myStatus) |
594 |
< |
|
593 |
> |
if (.not. haveGtypeCutoffMap) then |
594 |
> |
myStatus = 0 |
595 |
> |
call createGtypeCutoffMap(myStatus) |
596 |
|
if (myStatus .ne. 0) then |
597 |
< |
write(default_error, *) 'createPropertyMap failed in doForces!' |
597 |
> |
write(default_error, *) 'createGtypeCutoffMap failed in doForces!' |
598 |
|
error = -1 |
599 |
|
return |
600 |
|
endif |
604 |
|
call setSimVariables() |
605 |
|
endif |
606 |
|
|
607 |
< |
if (.not. haveRlist) then |
608 |
< |
write(default_error, *) 'rList has not been set in doForces!' |
609 |
< |
error = -1 |
610 |
< |
return |
611 |
< |
endif |
607 |
> |
! if (.not. haveRlist) then |
608 |
> |
! write(default_error, *) 'rList has not been set in doForces!' |
609 |
> |
! error = -1 |
610 |
> |
! return |
611 |
> |
! endif |
612 |
|
|
613 |
|
if (.not. haveNeighborList) then |
614 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
631 |
|
#endif |
632 |
|
return |
633 |
|
end subroutine doReadyCheck |
242 |
– |
|
634 |
|
|
244 |
– |
subroutine init_FF(use_RF_c, thisStat) |
635 |
|
|
636 |
< |
logical, intent(in) :: use_RF_c |
636 |
> |
subroutine init_FF(thisESM, thisStat) |
637 |
|
|
638 |
+ |
integer, intent(in) :: thisESM |
639 |
|
integer, intent(out) :: thisStat |
640 |
|
integer :: my_status, nMatches |
641 |
|
integer, pointer :: MatchList(:) => null() |
644 |
|
!! assume things are copacetic, unless they aren't |
645 |
|
thisStat = 0 |
646 |
|
|
647 |
< |
!! Fortran's version of a cast: |
648 |
< |
FF_uses_RF = use_RF_c |
258 |
< |
|
647 |
> |
electrostaticSummationMethod = thisESM |
648 |
> |
|
649 |
|
!! init_FF is called *after* all of the atom types have been |
650 |
|
!! defined in atype_module using the new_atype subroutine. |
651 |
|
!! |
652 |
|
!! this will scan through the known atypes and figure out what |
653 |
|
!! interactions are used by the force field. |
654 |
< |
|
654 |
> |
|
655 |
|
FF_uses_DirectionalAtoms = .false. |
266 |
– |
FF_uses_LennardJones = .false. |
267 |
– |
FF_uses_Electrostatic = .false. |
268 |
– |
FF_uses_Charges = .false. |
656 |
|
FF_uses_Dipoles = .false. |
270 |
– |
FF_uses_Sticky = .false. |
657 |
|
FF_uses_GayBerne = .false. |
658 |
|
FF_uses_EAM = .false. |
659 |
< |
FF_uses_Shapes = .false. |
274 |
< |
FF_uses_FLARB = .false. |
275 |
< |
|
659 |
> |
|
660 |
|
call getMatchingElementList(atypes, "is_Directional", .true., & |
661 |
|
nMatches, MatchList) |
662 |
|
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
663 |
|
|
280 |
– |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
281 |
– |
nMatches, MatchList) |
282 |
– |
if (nMatches .gt. 0) FF_uses_LennardJones = .true. |
283 |
– |
|
284 |
– |
call getMatchingElementList(atypes, "is_Electrostatic", .true., & |
285 |
– |
nMatches, MatchList) |
286 |
– |
if (nMatches .gt. 0) then |
287 |
– |
FF_uses_Electrostatic = .true. |
288 |
– |
endif |
289 |
– |
|
290 |
– |
call getMatchingElementList(atypes, "is_Charge", .true., & |
291 |
– |
nMatches, MatchList) |
292 |
– |
if (nMatches .gt. 0) then |
293 |
– |
FF_uses_charges = .true. |
294 |
– |
FF_uses_electrostatic = .true. |
295 |
– |
endif |
296 |
– |
|
664 |
|
call getMatchingElementList(atypes, "is_Dipole", .true., & |
665 |
|
nMatches, MatchList) |
666 |
< |
if (nMatches .gt. 0) then |
300 |
< |
FF_uses_dipoles = .true. |
301 |
< |
FF_uses_electrostatic = .true. |
302 |
< |
FF_uses_DirectionalAtoms = .true. |
303 |
< |
endif |
666 |
> |
if (nMatches .gt. 0) FF_uses_Dipoles = .true. |
667 |
|
|
305 |
– |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
306 |
– |
MatchList) |
307 |
– |
if (nMatches .gt. 0) then |
308 |
– |
FF_uses_Sticky = .true. |
309 |
– |
FF_uses_DirectionalAtoms = .true. |
310 |
– |
endif |
311 |
– |
|
668 |
|
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
669 |
|
nMatches, MatchList) |
670 |
< |
if (nMatches .gt. 0) then |
671 |
< |
FF_uses_GayBerne = .true. |
316 |
< |
FF_uses_DirectionalAtoms = .true. |
317 |
< |
endif |
318 |
< |
|
670 |
> |
if (nMatches .gt. 0) FF_uses_GayBerne = .true. |
671 |
> |
|
672 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
673 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
321 |
– |
|
322 |
– |
call getMatchingElementList(atypes, "is_Shape", .true., & |
323 |
– |
nMatches, MatchList) |
324 |
– |
if (nMatches .gt. 0) then |
325 |
– |
FF_uses_Shapes = .true. |
326 |
– |
FF_uses_DirectionalAtoms = .true. |
327 |
– |
endif |
674 |
|
|
329 |
– |
call getMatchingElementList(atypes, "is_FLARB", .true., & |
330 |
– |
nMatches, MatchList) |
331 |
– |
if (nMatches .gt. 0) FF_uses_FLARB = .true. |
675 |
|
|
333 |
– |
!! Assume sanity (for the sake of argument) |
676 |
|
haveSaneForceField = .true. |
677 |
< |
|
678 |
< |
!! check to make sure the FF_uses_RF setting makes sense |
679 |
< |
|
680 |
< |
if (FF_uses_dipoles) then |
681 |
< |
if (FF_uses_RF) then |
677 |
> |
|
678 |
> |
!! check to make sure the reaction field setting makes sense |
679 |
> |
|
680 |
> |
if (FF_uses_Dipoles) then |
681 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
682 |
|
dielect = getDielect() |
683 |
|
call initialize_rf(dielect) |
684 |
|
endif |
685 |
|
else |
686 |
< |
if (FF_uses_RF) then |
686 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
687 |
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
688 |
|
thisStat = -1 |
689 |
|
haveSaneForceField = .false. |
690 |
|
return |
691 |
|
endif |
350 |
– |
endif |
351 |
– |
|
352 |
– |
if (FF_uses_sticky) then |
353 |
– |
call check_sticky_FF(my_status) |
354 |
– |
if (my_status /= 0) then |
355 |
– |
thisStat = -1 |
356 |
– |
haveSaneForceField = .false. |
357 |
– |
return |
358 |
– |
end if |
692 |
|
endif |
693 |
|
|
694 |
|
if (FF_uses_EAM) then |
695 |
< |
call init_EAM_FF(my_status) |
695 |
> |
call init_EAM_FF(my_status) |
696 |
|
if (my_status /= 0) then |
697 |
|
write(default_error, *) "init_EAM_FF returned a bad status" |
698 |
|
thisStat = -1 |
710 |
|
endif |
711 |
|
endif |
712 |
|
|
380 |
– |
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
381 |
– |
endif |
382 |
– |
|
713 |
|
if (.not. haveNeighborList) then |
714 |
|
!! Create neighbor lists |
715 |
|
call expandNeighborList(nLocal, my_status) |
719 |
|
return |
720 |
|
endif |
721 |
|
haveNeighborList = .true. |
722 |
< |
endif |
723 |
< |
|
722 |
> |
endif |
723 |
> |
|
724 |
|
end subroutine init_FF |
395 |
– |
|
725 |
|
|
726 |
+ |
|
727 |
|
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
728 |
|
!-------------------------------------------------------------> |
729 |
< |
subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, & |
729 |
> |
subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, & |
730 |
|
do_pot_c, do_stress_c, error) |
731 |
|
!! Position array provided by C, dimensioned by getNlocal |
732 |
|
real ( kind = dp ), dimension(3, nLocal) :: q |
735 |
|
!! Rotation Matrix for each long range particle in simulation. |
736 |
|
real( kind = dp), dimension(9, nLocal) :: A |
737 |
|
!! Unit vectors for dipoles (lab frame) |
738 |
< |
real( kind = dp ), dimension(3,nLocal) :: u_l |
738 |
> |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
739 |
|
!! Force array provided by C, dimensioned by getNlocal |
740 |
|
real ( kind = dp ), dimension(3,nLocal) :: f |
741 |
|
!! Torsion array provided by C, dimensioned by getNlocal |
773 |
|
integer :: localError |
774 |
|
integer :: propPack_i, propPack_j |
775 |
|
integer :: loopStart, loopEnd, loop |
776 |
+ |
integer :: iHash |
777 |
+ |
|
778 |
|
|
447 |
– |
real(kind=dp) :: listSkin = 1.0 |
448 |
– |
|
779 |
|
!! initialize local variables |
780 |
< |
|
780 |
> |
|
781 |
|
#ifdef IS_MPI |
782 |
|
pot_local = 0.0_dp |
783 |
|
nAtomsInRow = getNatomsInRow(plan_atom_row) |
787 |
|
#else |
788 |
|
natoms = nlocal |
789 |
|
#endif |
790 |
< |
|
790 |
> |
|
791 |
|
call doReadyCheck(localError) |
792 |
|
if ( localError .ne. 0 ) then |
793 |
|
call handleError("do_force_loop", "Not Initialized") |
795 |
|
return |
796 |
|
end if |
797 |
|
call zero_work_arrays() |
798 |
< |
|
798 |
> |
|
799 |
|
do_pot = do_pot_c |
800 |
|
do_stress = do_stress_c |
801 |
< |
|
801 |
> |
|
802 |
|
! Gather all information needed by all force loops: |
803 |
< |
|
803 |
> |
|
804 |
|
#ifdef IS_MPI |
805 |
< |
|
805 |
> |
|
806 |
|
call gather(q, q_Row, plan_atom_row_3d) |
807 |
|
call gather(q, q_Col, plan_atom_col_3d) |
808 |
|
|
809 |
|
call gather(q_group, q_group_Row, plan_group_row_3d) |
810 |
|
call gather(q_group, q_group_Col, plan_group_col_3d) |
811 |
< |
|
811 |
> |
|
812 |
|
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
813 |
< |
call gather(u_l, u_l_Row, plan_atom_row_3d) |
814 |
< |
call gather(u_l, u_l_Col, plan_atom_col_3d) |
815 |
< |
|
813 |
> |
call gather(eFrame, eFrame_Row, plan_atom_row_rotation) |
814 |
> |
call gather(eFrame, eFrame_Col, plan_atom_col_rotation) |
815 |
> |
|
816 |
|
call gather(A, A_Row, plan_atom_row_rotation) |
817 |
|
call gather(A, A_Col, plan_atom_col_rotation) |
818 |
|
endif |
819 |
< |
|
819 |
> |
|
820 |
|
#endif |
821 |
< |
|
821 |
> |
|
822 |
|
!! Begin force loop timing: |
823 |
|
#ifdef PROFILE |
824 |
|
call cpu_time(forceTimeInitial) |
825 |
|
nloops = nloops + 1 |
826 |
|
#endif |
827 |
< |
|
827 |
> |
|
828 |
|
loopEnd = PAIR_LOOP |
829 |
|
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
830 |
|
loopStart = PREPAIR_LOOP |
839 |
|
if (loop .eq. loopStart) then |
840 |
|
#ifdef IS_MPI |
841 |
|
call checkNeighborList(nGroupsInRow, q_group_row, listSkin, & |
842 |
< |
update_nlist) |
842 |
> |
update_nlist) |
843 |
|
#else |
844 |
|
call checkNeighborList(nGroups, q_group, listSkin, & |
845 |
< |
update_nlist) |
845 |
> |
update_nlist) |
846 |
|
#endif |
847 |
|
endif |
848 |
< |
|
848 |
> |
|
849 |
|
if (update_nlist) then |
850 |
|
!! save current configuration and construct neighbor list |
851 |
|
#ifdef IS_MPI |
856 |
|
neighborListSize = size(list) |
857 |
|
nlist = 0 |
858 |
|
endif |
859 |
< |
|
859 |
> |
|
860 |
|
istart = 1 |
861 |
|
#ifdef IS_MPI |
862 |
|
iend = nGroupsInRow |
866 |
|
outer: do i = istart, iend |
867 |
|
|
868 |
|
if (update_nlist) point(i) = nlist + 1 |
869 |
< |
|
869 |
> |
|
870 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
871 |
< |
|
871 |
> |
|
872 |
|
if (update_nlist) then |
873 |
|
#ifdef IS_MPI |
874 |
|
jstart = 1 |
883 |
|
! make sure group i has neighbors |
884 |
|
if (jstart .gt. jend) cycle outer |
885 |
|
endif |
886 |
< |
|
886 |
> |
|
887 |
|
do jnab = jstart, jend |
888 |
|
if (update_nlist) then |
889 |
|
j = jnab |
892 |
|
endif |
893 |
|
|
894 |
|
#ifdef IS_MPI |
895 |
+ |
me_j = atid_col(j) |
896 |
|
call get_interatomic_vector(q_group_Row(:,i), & |
897 |
|
q_group_Col(:,j), d_grp, rgrpsq) |
898 |
|
#else |
899 |
+ |
me_j = atid(j) |
900 |
|
call get_interatomic_vector(q_group(:,i), & |
901 |
|
q_group(:,j), d_grp, rgrpsq) |
902 |
< |
#endif |
902 |
> |
#endif |
903 |
|
|
904 |
< |
if (rgrpsq < rlistsq) then |
904 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then |
905 |
|
if (update_nlist) then |
906 |
|
nlist = nlist + 1 |
907 |
< |
|
907 |
> |
|
908 |
|
if (nlist > neighborListSize) then |
909 |
|
#ifdef IS_MPI |
910 |
|
call expandNeighborList(nGroupsInRow, listerror) |
918 |
|
end if |
919 |
|
neighborListSize = size(list) |
920 |
|
endif |
921 |
< |
|
921 |
> |
|
922 |
|
list(nlist) = j |
923 |
|
endif |
924 |
< |
|
924 |
> |
|
925 |
|
if (loop .eq. PAIR_LOOP) then |
926 |
|
vij = 0.0d0 |
927 |
|
fij(1:3) = 0.0d0 |
928 |
|
endif |
929 |
< |
|
929 |
> |
|
930 |
|
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
931 |
|
in_switching_region) |
932 |
< |
|
932 |
> |
|
933 |
|
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
934 |
< |
|
934 |
> |
|
935 |
|
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
936 |
< |
|
936 |
> |
|
937 |
|
atom1 = groupListRow(ia) |
938 |
< |
|
938 |
> |
|
939 |
|
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
940 |
< |
|
940 |
> |
|
941 |
|
atom2 = groupListCol(jb) |
942 |
< |
|
942 |
> |
|
943 |
|
if (skipThisPair(atom1, atom2)) cycle inner |
944 |
|
|
945 |
|
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
959 |
|
#ifdef IS_MPI |
960 |
|
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
961 |
|
rgrpsq, d_grp, do_pot, do_stress, & |
962 |
< |
u_l, A, f, t, pot_local) |
962 |
> |
eFrame, A, f, t, pot_local) |
963 |
|
#else |
964 |
|
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
965 |
|
rgrpsq, d_grp, do_pot, do_stress, & |
966 |
< |
u_l, A, f, t, pot) |
966 |
> |
eFrame, A, f, t, pot) |
967 |
|
#endif |
968 |
|
else |
969 |
|
#ifdef IS_MPI |
970 |
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
971 |
|
do_pot, & |
972 |
< |
u_l, A, f, t, pot_local, vpair, fpair) |
972 |
> |
eFrame, A, f, t, pot_local, vpair, fpair) |
973 |
|
#else |
974 |
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
975 |
|
do_pot, & |
976 |
< |
u_l, A, f, t, pot, vpair, fpair) |
976 |
> |
eFrame, A, f, t, pot, vpair, fpair) |
977 |
|
#endif |
978 |
|
|
979 |
|
vij = vij + vpair |
981 |
|
endif |
982 |
|
enddo inner |
983 |
|
enddo |
984 |
< |
|
984 |
> |
|
985 |
|
if (loop .eq. PAIR_LOOP) then |
986 |
|
if (in_switching_region) then |
987 |
|
swderiv = vij*dswdr/rgrp |
988 |
|
fij(1) = fij(1) + swderiv*d_grp(1) |
989 |
|
fij(2) = fij(2) + swderiv*d_grp(2) |
990 |
|
fij(3) = fij(3) + swderiv*d_grp(3) |
991 |
< |
|
991 |
> |
|
992 |
|
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
993 |
|
atom1=groupListRow(ia) |
994 |
|
mf = mfactRow(atom1) |
1002 |
|
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
1003 |
|
#endif |
1004 |
|
enddo |
1005 |
< |
|
1005 |
> |
|
1006 |
|
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
1007 |
|
atom2=groupListCol(jb) |
1008 |
|
mf = mfactCol(atom2) |
1017 |
|
#endif |
1018 |
|
enddo |
1019 |
|
endif |
1020 |
< |
|
1020 |
> |
|
1021 |
|
if (do_stress) call add_stress_tensor(d_grp, fij) |
1022 |
|
endif |
1023 |
|
end if |
1024 |
|
enddo |
1025 |
+ |
|
1026 |
|
enddo outer |
1027 |
< |
|
1027 |
> |
|
1028 |
|
if (update_nlist) then |
1029 |
|
#ifdef IS_MPI |
1030 |
|
point(nGroupsInRow + 1) = nlist + 1 |
1038 |
|
update_nlist = .false. |
1039 |
|
endif |
1040 |
|
endif |
1041 |
< |
|
1041 |
> |
|
1042 |
|
if (loop .eq. PREPAIR_LOOP) then |
1043 |
|
call do_preforce(nlocal, pot) |
1044 |
|
endif |
1045 |
< |
|
1045 |
> |
|
1046 |
|
enddo |
1047 |
< |
|
1047 |
> |
|
1048 |
|
!! Do timing |
1049 |
|
#ifdef PROFILE |
1050 |
|
call cpu_time(forceTimeFinal) |
1051 |
|
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
1052 |
|
#endif |
1053 |
< |
|
1053 |
> |
|
1054 |
|
#ifdef IS_MPI |
1055 |
|
!!distribute forces |
1056 |
< |
|
1056 |
> |
|
1057 |
|
f_temp = 0.0_dp |
1058 |
|
call scatter(f_Row,f_temp,plan_atom_row_3d) |
1059 |
|
do i = 1,nlocal |
1060 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
1061 |
|
end do |
1062 |
< |
|
1062 |
> |
|
1063 |
|
f_temp = 0.0_dp |
1064 |
|
call scatter(f_Col,f_temp,plan_atom_col_3d) |
1065 |
|
do i = 1,nlocal |
1066 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
1067 |
|
end do |
1068 |
< |
|
1068 |
> |
|
1069 |
|
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
1070 |
|
t_temp = 0.0_dp |
1071 |
|
call scatter(t_Row,t_temp,plan_atom_row_3d) |
1074 |
|
end do |
1075 |
|
t_temp = 0.0_dp |
1076 |
|
call scatter(t_Col,t_temp,plan_atom_col_3d) |
1077 |
< |
|
1077 |
> |
|
1078 |
|
do i = 1,nlocal |
1079 |
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
1080 |
|
end do |
1081 |
|
endif |
1082 |
< |
|
1082 |
> |
|
1083 |
|
if (do_pot) then |
1084 |
|
! scatter/gather pot_row into the members of my column |
1085 |
|
call scatter(pot_Row, pot_Temp, plan_atom_row) |
1086 |
< |
|
1086 |
> |
|
1087 |
|
! scatter/gather pot_local into all other procs |
1088 |
|
! add resultant to get total pot |
1089 |
|
do i = 1, nlocal |
1090 |
|
pot_local = pot_local + pot_Temp(i) |
1091 |
|
enddo |
1092 |
< |
|
1092 |
> |
|
1093 |
|
pot_Temp = 0.0_DP |
1094 |
< |
|
1094 |
> |
|
1095 |
|
call scatter(pot_Col, pot_Temp, plan_atom_col) |
1096 |
|
do i = 1, nlocal |
1097 |
|
pot_local = pot_local + pot_Temp(i) |
1098 |
|
enddo |
1099 |
< |
|
1099 |
> |
|
1100 |
|
endif |
1101 |
|
#endif |
1102 |
< |
|
1102 |
> |
|
1103 |
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
1104 |
< |
|
1105 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
1106 |
< |
|
1104 |
> |
|
1105 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
1106 |
> |
|
1107 |
|
#ifdef IS_MPI |
1108 |
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
1109 |
|
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
1111 |
|
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
1112 |
|
end do |
1113 |
|
#endif |
1114 |
< |
|
1114 |
> |
|
1115 |
|
do i = 1, nLocal |
1116 |
< |
|
1116 |
> |
|
1117 |
|
rfpot = 0.0_DP |
1118 |
|
#ifdef IS_MPI |
1119 |
|
me_i = atid_row(i) |
1120 |
|
#else |
1121 |
|
me_i = atid(i) |
1122 |
|
#endif |
1123 |
+ |
iHash = InteractionHash(me_i,me_j) |
1124 |
|
|
1125 |
< |
if (PropertyMap(me_i)%is_Dipole) then |
1126 |
< |
|
1125 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1126 |
> |
|
1127 |
|
mu_i = getDipoleMoment(me_i) |
1128 |
< |
|
1128 |
> |
|
1129 |
|
!! The reaction field needs to include a self contribution |
1130 |
|
!! to the field: |
1131 |
< |
call accumulate_self_rf(i, mu_i, u_l) |
1131 |
> |
call accumulate_self_rf(i, mu_i, eFrame) |
1132 |
|
!! Get the reaction field contribution to the |
1133 |
|
!! potential and torques: |
1134 |
< |
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
1134 |
> |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
1135 |
|
#ifdef IS_MPI |
1136 |
|
pot_local = pot_local + rfpot |
1137 |
|
#else |
1138 |
|
pot = pot + rfpot |
1139 |
< |
|
1139 |
> |
|
1140 |
|
#endif |
1141 |
< |
endif |
1141 |
> |
endif |
1142 |
|
enddo |
1143 |
|
endif |
1144 |
|
endif |
1145 |
< |
|
1146 |
< |
|
1145 |
> |
|
1146 |
> |
|
1147 |
|
#ifdef IS_MPI |
1148 |
< |
|
1148 |
> |
|
1149 |
|
if (do_pot) then |
1150 |
|
pot = pot + pot_local |
1151 |
|
!! we assume the c code will do the allreduce to get the total potential |
1152 |
|
!! we could do it right here if we needed to... |
1153 |
|
endif |
1154 |
< |
|
1154 |
> |
|
1155 |
|
if (do_stress) then |
1156 |
|
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
1157 |
|
mpi_comm_world,mpi_err) |
1158 |
|
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
1159 |
|
mpi_comm_world,mpi_err) |
1160 |
|
endif |
1161 |
< |
|
1161 |
> |
|
1162 |
|
#else |
1163 |
< |
|
1163 |
> |
|
1164 |
|
if (do_stress) then |
1165 |
|
tau = tau_Temp |
1166 |
|
virial = virial_Temp |
1167 |
|
endif |
1168 |
< |
|
1168 |
> |
|
1169 |
|
#endif |
1170 |
< |
|
1170 |
> |
|
1171 |
|
end subroutine do_force_loop |
1172 |
< |
|
1172 |
> |
|
1173 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
1174 |
< |
u_l, A, f, t, pot, vpair, fpair) |
1174 |
> |
eFrame, A, f, t, pot, vpair, fpair) |
1175 |
|
|
1176 |
|
real( kind = dp ) :: pot, vpair, sw |
1177 |
|
real( kind = dp ), dimension(3) :: fpair |
1178 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
1179 |
< |
real( kind = dp ), dimension(3,nLocal) :: u_l |
1179 |
> |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1180 |
|
real( kind = dp ), dimension(9,nLocal) :: A |
1181 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
1182 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
1188 |
|
real ( kind = dp ), intent(inout) :: d(3) |
1189 |
|
integer :: me_i, me_j |
1190 |
|
|
1191 |
+ |
integer :: iHash |
1192 |
+ |
|
1193 |
|
r = sqrt(rijsq) |
1194 |
|
vpair = 0.0d0 |
1195 |
|
fpair(1:3) = 0.0d0 |
1202 |
|
me_j = atid(j) |
1203 |
|
#endif |
1204 |
|
|
1205 |
< |
! write(*,*) i, j, me_i, me_j |
870 |
< |
|
871 |
< |
if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then |
872 |
< |
|
873 |
< |
if ( PropertyMap(me_i)%is_LennardJones .and. & |
874 |
< |
PropertyMap(me_j)%is_LennardJones ) then |
875 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
876 |
< |
endif |
877 |
< |
|
878 |
< |
endif |
879 |
< |
|
880 |
< |
if (FF_uses_charges .and. SIM_uses_charges) then |
881 |
< |
|
882 |
< |
if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then |
883 |
< |
call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
884 |
< |
pot, f, do_pot) |
885 |
< |
endif |
886 |
< |
|
887 |
< |
endif |
888 |
< |
|
889 |
< |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
890 |
< |
|
891 |
< |
if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then |
892 |
< |
call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
893 |
< |
pot, u_l, f, t, do_pot) |
894 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
895 |
< |
call accumulate_rf(i, j, r, u_l, sw) |
896 |
< |
call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair) |
897 |
< |
endif |
898 |
< |
endif |
1205 |
> |
iHash = InteractionHash(me_i, me_j) |
1206 |
|
|
1207 |
+ |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1208 |
+ |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
1209 |
|
endif |
1210 |
|
|
1211 |
< |
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
1211 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1212 |
> |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1213 |
> |
pot, eFrame, f, t, do_pot) |
1214 |
|
|
1215 |
< |
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
1216 |
< |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1217 |
< |
pot, A, f, t, do_pot) |
1215 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
1216 |
> |
|
1217 |
> |
! CHECK ME (RF needs to know about all electrostatic types) |
1218 |
> |
call accumulate_rf(i, j, r, eFrame, sw) |
1219 |
> |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
1220 |
|
endif |
1221 |
< |
|
1221 |
> |
|
1222 |
|
endif |
1223 |
|
|
1224 |
+ |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1225 |
+ |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1226 |
+ |
pot, A, f, t, do_pot) |
1227 |
+ |
endif |
1228 |
|
|
1229 |
< |
if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then |
1230 |
< |
|
1231 |
< |
if ( PropertyMap(me_i)%is_GayBerne .and. & |
915 |
< |
PropertyMap(me_j)%is_GayBerne) then |
916 |
< |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
917 |
< |
pot, u_l, f, t, do_pot) |
918 |
< |
endif |
919 |
< |
|
1229 |
> |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1230 |
> |
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1231 |
> |
pot, A, f, t, do_pot) |
1232 |
|
endif |
1233 |
+ |
|
1234 |
+ |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1235 |
+ |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1236 |
+ |
pot, A, f, t, do_pot) |
1237 |
+ |
endif |
1238 |
|
|
1239 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1240 |
< |
|
1241 |
< |
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
925 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
926 |
< |
do_pot) |
927 |
< |
endif |
928 |
< |
|
1239 |
> |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1240 |
> |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1241 |
> |
! pot, A, f, t, do_pot) |
1242 |
|
endif |
1243 |
|
|
1244 |
+ |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1245 |
+ |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
1246 |
+ |
do_pot) |
1247 |
+ |
endif |
1248 |
|
|
1249 |
< |
! write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape |
1249 |
> |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1250 |
> |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1251 |
> |
pot, A, f, t, do_pot) |
1252 |
> |
endif |
1253 |
|
|
1254 |
< |
if (FF_uses_Shapes .and. SIM_uses_Shapes) then |
1255 |
< |
if ( PropertyMap(me_i)%is_Shape .and. & |
1256 |
< |
PropertyMap(me_j)%is_Shape ) then |
937 |
< |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
938 |
< |
pot, A, f, t, do_pot) |
939 |
< |
endif |
940 |
< |
|
1254 |
> |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1255 |
> |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1256 |
> |
pot, A, f, t, do_pot) |
1257 |
|
endif |
1258 |
|
|
1259 |
|
end subroutine do_pair |
1260 |
|
|
1261 |
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
1262 |
< |
do_pot, do_stress, u_l, A, f, t, pot) |
1262 |
> |
do_pot, do_stress, eFrame, A, f, t, pot) |
1263 |
|
|
1264 |
< |
real( kind = dp ) :: pot, sw |
1265 |
< |
real( kind = dp ), dimension(3,nLocal) :: u_l |
1266 |
< |
real (kind=dp), dimension(9,nLocal) :: A |
1267 |
< |
real (kind=dp), dimension(3,nLocal) :: f |
1268 |
< |
real (kind=dp), dimension(3,nLocal) :: t |
953 |
< |
|
954 |
< |
logical, intent(inout) :: do_pot, do_stress |
955 |
< |
integer, intent(in) :: i, j |
956 |
< |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
957 |
< |
real ( kind = dp ) :: r, rc |
958 |
< |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
959 |
< |
|
960 |
< |
logical :: is_EAM_i, is_EAM_j |
961 |
< |
|
962 |
< |
integer :: me_i, me_j |
963 |
< |
|
1264 |
> |
real( kind = dp ) :: pot, sw |
1265 |
> |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1266 |
> |
real (kind=dp), dimension(9,nLocal) :: A |
1267 |
> |
real (kind=dp), dimension(3,nLocal) :: f |
1268 |
> |
real (kind=dp), dimension(3,nLocal) :: t |
1269 |
|
|
1270 |
+ |
logical, intent(inout) :: do_pot, do_stress |
1271 |
+ |
integer, intent(in) :: i, j |
1272 |
+ |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
1273 |
+ |
real ( kind = dp ) :: r, rc |
1274 |
+ |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1275 |
+ |
|
1276 |
+ |
integer :: me_i, me_j, iHash |
1277 |
+ |
|
1278 |
|
r = sqrt(rijsq) |
966 |
– |
if (SIM_uses_molecular_cutoffs) then |
967 |
– |
rc = sqrt(rcijsq) |
968 |
– |
else |
969 |
– |
rc = r |
970 |
– |
endif |
971 |
– |
|
1279 |
|
|
1280 |
|
#ifdef IS_MPI |
1281 |
< |
me_i = atid_row(i) |
1282 |
< |
me_j = atid_col(j) |
1281 |
> |
me_i = atid_row(i) |
1282 |
> |
me_j = atid_col(j) |
1283 |
|
#else |
1284 |
< |
me_i = atid(i) |
1285 |
< |
me_j = atid(j) |
1284 |
> |
me_i = atid(i) |
1285 |
> |
me_j = atid(j) |
1286 |
|
#endif |
980 |
– |
|
981 |
– |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
982 |
– |
|
983 |
– |
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
984 |
– |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
985 |
– |
|
986 |
– |
endif |
987 |
– |
|
988 |
– |
end subroutine do_prepair |
989 |
– |
|
990 |
– |
|
991 |
– |
subroutine do_preforce(nlocal,pot) |
992 |
– |
integer :: nlocal |
993 |
– |
real( kind = dp ) :: pot |
994 |
– |
|
995 |
– |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
996 |
– |
call calc_EAM_preforce_Frho(nlocal,pot) |
997 |
– |
endif |
998 |
– |
|
999 |
– |
|
1000 |
– |
end subroutine do_preforce |
1001 |
– |
|
1002 |
– |
|
1003 |
– |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
1004 |
– |
|
1005 |
– |
real (kind = dp), dimension(3) :: q_i |
1006 |
– |
real (kind = dp), dimension(3) :: q_j |
1007 |
– |
real ( kind = dp ), intent(out) :: r_sq |
1008 |
– |
real( kind = dp ) :: d(3), scaled(3) |
1009 |
– |
integer i |
1010 |
– |
|
1011 |
– |
d(1:3) = q_j(1:3) - q_i(1:3) |
1012 |
– |
|
1013 |
– |
! Wrap back into periodic box if necessary |
1014 |
– |
if ( SIM_uses_PBC ) then |
1015 |
– |
|
1016 |
– |
if( .not.boxIsOrthorhombic ) then |
1017 |
– |
! calc the scaled coordinates. |
1018 |
– |
|
1019 |
– |
scaled = matmul(HmatInv, d) |
1020 |
– |
|
1021 |
– |
! wrap the scaled coordinates |
1022 |
– |
|
1023 |
– |
scaled = scaled - anint(scaled) |
1024 |
– |
|
1025 |
– |
|
1026 |
– |
! calc the wrapped real coordinates from the wrapped scaled |
1027 |
– |
! coordinates |
1028 |
– |
|
1029 |
– |
d = matmul(Hmat,scaled) |
1030 |
– |
|
1031 |
– |
else |
1032 |
– |
! calc the scaled coordinates. |
1033 |
– |
|
1034 |
– |
do i = 1, 3 |
1035 |
– |
scaled(i) = d(i) * HmatInv(i,i) |
1036 |
– |
|
1037 |
– |
! wrap the scaled coordinates |
1038 |
– |
|
1039 |
– |
scaled(i) = scaled(i) - anint(scaled(i)) |
1040 |
– |
|
1041 |
– |
! calc the wrapped real coordinates from the wrapped scaled |
1042 |
– |
! coordinates |
1043 |
– |
|
1044 |
– |
d(i) = scaled(i)*Hmat(i,i) |
1045 |
– |
enddo |
1046 |
– |
endif |
1047 |
– |
|
1048 |
– |
endif |
1049 |
– |
|
1050 |
– |
r_sq = dot_product(d,d) |
1051 |
– |
|
1052 |
– |
end subroutine get_interatomic_vector |
1053 |
– |
|
1054 |
– |
subroutine zero_work_arrays() |
1055 |
– |
|
1056 |
– |
#ifdef IS_MPI |
1057 |
– |
|
1058 |
– |
q_Row = 0.0_dp |
1059 |
– |
q_Col = 0.0_dp |
1287 |
|
|
1288 |
< |
q_group_Row = 0.0_dp |
1289 |
< |
q_group_Col = 0.0_dp |
1290 |
< |
|
1291 |
< |
u_l_Row = 0.0_dp |
1292 |
< |
u_l_Col = 0.0_dp |
1293 |
< |
|
1294 |
< |
A_Row = 0.0_dp |
1295 |
< |
A_Col = 0.0_dp |
1296 |
< |
|
1297 |
< |
f_Row = 0.0_dp |
1298 |
< |
f_Col = 0.0_dp |
1299 |
< |
f_Temp = 0.0_dp |
1300 |
< |
|
1301 |
< |
t_Row = 0.0_dp |
1302 |
< |
t_Col = 0.0_dp |
1303 |
< |
t_Temp = 0.0_dp |
1304 |
< |
|
1305 |
< |
pot_Row = 0.0_dp |
1306 |
< |
pot_Col = 0.0_dp |
1307 |
< |
pot_Temp = 0.0_dp |
1308 |
< |
|
1309 |
< |
rf_Row = 0.0_dp |
1310 |
< |
rf_Col = 0.0_dp |
1311 |
< |
rf_Temp = 0.0_dp |
1312 |
< |
|
1313 |
< |
#endif |
1314 |
< |
|
1315 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1316 |
< |
call clean_EAM() |
1317 |
< |
endif |
1318 |
< |
|
1319 |
< |
rf = 0.0_dp |
1320 |
< |
tau_Temp = 0.0_dp |
1321 |
< |
virial_Temp = 0.0_dp |
1322 |
< |
end subroutine zero_work_arrays |
1323 |
< |
|
1324 |
< |
function skipThisPair(atom1, atom2) result(skip_it) |
1325 |
< |
integer, intent(in) :: atom1 |
1326 |
< |
integer, intent(in), optional :: atom2 |
1327 |
< |
logical :: skip_it |
1328 |
< |
integer :: unique_id_1, unique_id_2 |
1329 |
< |
integer :: me_i,me_j |
1330 |
< |
integer :: i |
1331 |
< |
|
1332 |
< |
skip_it = .false. |
1333 |
< |
|
1334 |
< |
!! there are a number of reasons to skip a pair or a particle |
1335 |
< |
!! mostly we do this to exclude atoms who are involved in short |
1336 |
< |
!! range interactions (bonds, bends, torsions), but we also need |
1337 |
< |
!! to exclude some overcounted interactions that result from |
1338 |
< |
!! the parallel decomposition |
1339 |
< |
|
1340 |
< |
#ifdef IS_MPI |
1341 |
< |
!! in MPI, we have to look up the unique IDs for each atom |
1342 |
< |
unique_id_1 = AtomRowToGlobal(atom1) |
1343 |
< |
#else |
1344 |
< |
!! in the normal loop, the atom numbers are unique |
1345 |
< |
unique_id_1 = atom1 |
1346 |
< |
#endif |
1347 |
< |
|
1348 |
< |
!! We were called with only one atom, so just check the global exclude |
1349 |
< |
!! list for this atom |
1350 |
< |
if (.not. present(atom2)) then |
1351 |
< |
do i = 1, nExcludes_global |
1352 |
< |
if (excludesGlobal(i) == unique_id_1) then |
1353 |
< |
skip_it = .true. |
1354 |
< |
return |
1355 |
< |
end if |
1356 |
< |
end do |
1357 |
< |
return |
1358 |
< |
end if |
1359 |
< |
|
1360 |
< |
#ifdef IS_MPI |
1361 |
< |
unique_id_2 = AtomColToGlobal(atom2) |
1362 |
< |
#else |
1363 |
< |
unique_id_2 = atom2 |
1288 |
> |
iHash = InteractionHash(me_i, me_j) |
1289 |
> |
|
1290 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1291 |
> |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1292 |
> |
endif |
1293 |
> |
|
1294 |
> |
end subroutine do_prepair |
1295 |
> |
|
1296 |
> |
|
1297 |
> |
subroutine do_preforce(nlocal,pot) |
1298 |
> |
integer :: nlocal |
1299 |
> |
real( kind = dp ) :: pot |
1300 |
> |
|
1301 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1302 |
> |
call calc_EAM_preforce_Frho(nlocal,pot) |
1303 |
> |
endif |
1304 |
> |
|
1305 |
> |
|
1306 |
> |
end subroutine do_preforce |
1307 |
> |
|
1308 |
> |
|
1309 |
> |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
1310 |
> |
|
1311 |
> |
real (kind = dp), dimension(3) :: q_i |
1312 |
> |
real (kind = dp), dimension(3) :: q_j |
1313 |
> |
real ( kind = dp ), intent(out) :: r_sq |
1314 |
> |
real( kind = dp ) :: d(3), scaled(3) |
1315 |
> |
integer i |
1316 |
> |
|
1317 |
> |
d(1:3) = q_j(1:3) - q_i(1:3) |
1318 |
> |
|
1319 |
> |
! Wrap back into periodic box if necessary |
1320 |
> |
if ( SIM_uses_PBC ) then |
1321 |
> |
|
1322 |
> |
if( .not.boxIsOrthorhombic ) then |
1323 |
> |
! calc the scaled coordinates. |
1324 |
> |
|
1325 |
> |
scaled = matmul(HmatInv, d) |
1326 |
> |
|
1327 |
> |
! wrap the scaled coordinates |
1328 |
> |
|
1329 |
> |
scaled = scaled - anint(scaled) |
1330 |
> |
|
1331 |
> |
|
1332 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
1333 |
> |
! coordinates |
1334 |
> |
|
1335 |
> |
d = matmul(Hmat,scaled) |
1336 |
> |
|
1337 |
> |
else |
1338 |
> |
! calc the scaled coordinates. |
1339 |
> |
|
1340 |
> |
do i = 1, 3 |
1341 |
> |
scaled(i) = d(i) * HmatInv(i,i) |
1342 |
> |
|
1343 |
> |
! wrap the scaled coordinates |
1344 |
> |
|
1345 |
> |
scaled(i) = scaled(i) - anint(scaled(i)) |
1346 |
> |
|
1347 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
1348 |
> |
! coordinates |
1349 |
> |
|
1350 |
> |
d(i) = scaled(i)*Hmat(i,i) |
1351 |
> |
enddo |
1352 |
> |
endif |
1353 |
> |
|
1354 |
> |
endif |
1355 |
> |
|
1356 |
> |
r_sq = dot_product(d,d) |
1357 |
> |
|
1358 |
> |
end subroutine get_interatomic_vector |
1359 |
> |
|
1360 |
> |
subroutine zero_work_arrays() |
1361 |
> |
|
1362 |
> |
#ifdef IS_MPI |
1363 |
> |
|
1364 |
> |
q_Row = 0.0_dp |
1365 |
> |
q_Col = 0.0_dp |
1366 |
> |
|
1367 |
> |
q_group_Row = 0.0_dp |
1368 |
> |
q_group_Col = 0.0_dp |
1369 |
> |
|
1370 |
> |
eFrame_Row = 0.0_dp |
1371 |
> |
eFrame_Col = 0.0_dp |
1372 |
> |
|
1373 |
> |
A_Row = 0.0_dp |
1374 |
> |
A_Col = 0.0_dp |
1375 |
> |
|
1376 |
> |
f_Row = 0.0_dp |
1377 |
> |
f_Col = 0.0_dp |
1378 |
> |
f_Temp = 0.0_dp |
1379 |
> |
|
1380 |
> |
t_Row = 0.0_dp |
1381 |
> |
t_Col = 0.0_dp |
1382 |
> |
t_Temp = 0.0_dp |
1383 |
> |
|
1384 |
> |
pot_Row = 0.0_dp |
1385 |
> |
pot_Col = 0.0_dp |
1386 |
> |
pot_Temp = 0.0_dp |
1387 |
> |
|
1388 |
> |
rf_Row = 0.0_dp |
1389 |
> |
rf_Col = 0.0_dp |
1390 |
> |
rf_Temp = 0.0_dp |
1391 |
> |
|
1392 |
|
#endif |
1393 |
< |
|
1393 |
> |
|
1394 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1395 |
> |
call clean_EAM() |
1396 |
> |
endif |
1397 |
> |
|
1398 |
> |
rf = 0.0_dp |
1399 |
> |
tau_Temp = 0.0_dp |
1400 |
> |
virial_Temp = 0.0_dp |
1401 |
> |
end subroutine zero_work_arrays |
1402 |
> |
|
1403 |
> |
function skipThisPair(atom1, atom2) result(skip_it) |
1404 |
> |
integer, intent(in) :: atom1 |
1405 |
> |
integer, intent(in), optional :: atom2 |
1406 |
> |
logical :: skip_it |
1407 |
> |
integer :: unique_id_1, unique_id_2 |
1408 |
> |
integer :: me_i,me_j |
1409 |
> |
integer :: i |
1410 |
> |
|
1411 |
> |
skip_it = .false. |
1412 |
> |
|
1413 |
> |
!! there are a number of reasons to skip a pair or a particle |
1414 |
> |
!! mostly we do this to exclude atoms who are involved in short |
1415 |
> |
!! range interactions (bonds, bends, torsions), but we also need |
1416 |
> |
!! to exclude some overcounted interactions that result from |
1417 |
> |
!! the parallel decomposition |
1418 |
> |
|
1419 |
|
#ifdef IS_MPI |
1420 |
< |
!! this situation should only arise in MPI simulations |
1421 |
< |
if (unique_id_1 == unique_id_2) then |
1422 |
< |
skip_it = .true. |
1423 |
< |
return |
1424 |
< |
end if |
1145 |
< |
|
1146 |
< |
!! this prevents us from doing the pair on multiple processors |
1147 |
< |
if (unique_id_1 < unique_id_2) then |
1148 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1149 |
< |
skip_it = .true. |
1150 |
< |
return |
1151 |
< |
endif |
1152 |
< |
else |
1153 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1154 |
< |
skip_it = .true. |
1155 |
< |
return |
1156 |
< |
endif |
1157 |
< |
endif |
1420 |
> |
!! in MPI, we have to look up the unique IDs for each atom |
1421 |
> |
unique_id_1 = AtomRowToGlobal(atom1) |
1422 |
> |
#else |
1423 |
> |
!! in the normal loop, the atom numbers are unique |
1424 |
> |
unique_id_1 = atom1 |
1425 |
|
#endif |
1426 |
< |
|
1427 |
< |
!! the rest of these situations can happen in all simulations: |
1428 |
< |
do i = 1, nExcludes_global |
1429 |
< |
if ((excludesGlobal(i) == unique_id_1) .or. & |
1430 |
< |
(excludesGlobal(i) == unique_id_2)) then |
1431 |
< |
skip_it = .true. |
1432 |
< |
return |
1433 |
< |
endif |
1434 |
< |
enddo |
1435 |
< |
|
1436 |
< |
do i = 1, nSkipsForAtom(atom1) |
1437 |
< |
if (skipsForAtom(atom1, i) .eq. unique_id_2) then |
1438 |
< |
skip_it = .true. |
1439 |
< |
return |
1440 |
< |
endif |
1441 |
< |
end do |
1442 |
< |
|
1443 |
< |
return |
1444 |
< |
end function skipThisPair |
1445 |
< |
|
1446 |
< |
function FF_UsesDirectionalAtoms() result(doesit) |
1447 |
< |
logical :: doesit |
1448 |
< |
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
1449 |
< |
FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes |
1450 |
< |
end function FF_UsesDirectionalAtoms |
1451 |
< |
|
1452 |
< |
function FF_RequiresPrepairCalc() result(doesit) |
1453 |
< |
logical :: doesit |
1454 |
< |
doesit = FF_uses_EAM |
1455 |
< |
end function FF_RequiresPrepairCalc |
1456 |
< |
|
1457 |
< |
function FF_RequiresPostpairCalc() result(doesit) |
1458 |
< |
logical :: doesit |
1459 |
< |
doesit = FF_uses_RF |
1460 |
< |
end function FF_RequiresPostpairCalc |
1461 |
< |
|
1426 |
> |
|
1427 |
> |
!! We were called with only one atom, so just check the global exclude |
1428 |
> |
!! list for this atom |
1429 |
> |
if (.not. present(atom2)) then |
1430 |
> |
do i = 1, nExcludes_global |
1431 |
> |
if (excludesGlobal(i) == unique_id_1) then |
1432 |
> |
skip_it = .true. |
1433 |
> |
return |
1434 |
> |
end if |
1435 |
> |
end do |
1436 |
> |
return |
1437 |
> |
end if |
1438 |
> |
|
1439 |
> |
#ifdef IS_MPI |
1440 |
> |
unique_id_2 = AtomColToGlobal(atom2) |
1441 |
> |
#else |
1442 |
> |
unique_id_2 = atom2 |
1443 |
> |
#endif |
1444 |
> |
|
1445 |
> |
#ifdef IS_MPI |
1446 |
> |
!! this situation should only arise in MPI simulations |
1447 |
> |
if (unique_id_1 == unique_id_2) then |
1448 |
> |
skip_it = .true. |
1449 |
> |
return |
1450 |
> |
end if |
1451 |
> |
|
1452 |
> |
!! this prevents us from doing the pair on multiple processors |
1453 |
> |
if (unique_id_1 < unique_id_2) then |
1454 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1455 |
> |
skip_it = .true. |
1456 |
> |
return |
1457 |
> |
endif |
1458 |
> |
else |
1459 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1460 |
> |
skip_it = .true. |
1461 |
> |
return |
1462 |
> |
endif |
1463 |
> |
endif |
1464 |
> |
#endif |
1465 |
> |
|
1466 |
> |
!! the rest of these situations can happen in all simulations: |
1467 |
> |
do i = 1, nExcludes_global |
1468 |
> |
if ((excludesGlobal(i) == unique_id_1) .or. & |
1469 |
> |
(excludesGlobal(i) == unique_id_2)) then |
1470 |
> |
skip_it = .true. |
1471 |
> |
return |
1472 |
> |
endif |
1473 |
> |
enddo |
1474 |
> |
|
1475 |
> |
do i = 1, nSkipsForAtom(atom1) |
1476 |
> |
if (skipsForAtom(atom1, i) .eq. unique_id_2) then |
1477 |
> |
skip_it = .true. |
1478 |
> |
return |
1479 |
> |
endif |
1480 |
> |
end do |
1481 |
> |
|
1482 |
> |
return |
1483 |
> |
end function skipThisPair |
1484 |
> |
|
1485 |
> |
function FF_UsesDirectionalAtoms() result(doesit) |
1486 |
> |
logical :: doesit |
1487 |
> |
doesit = FF_uses_DirectionalAtoms |
1488 |
> |
end function FF_UsesDirectionalAtoms |
1489 |
> |
|
1490 |
> |
function FF_RequiresPrepairCalc() result(doesit) |
1491 |
> |
logical :: doesit |
1492 |
> |
doesit = FF_uses_EAM |
1493 |
> |
end function FF_RequiresPrepairCalc |
1494 |
> |
|
1495 |
> |
function FF_RequiresPostpairCalc() result(doesit) |
1496 |
> |
logical :: doesit |
1497 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
1498 |
> |
end function FF_RequiresPostpairCalc |
1499 |
> |
|
1500 |
|
#ifdef PROFILE |
1501 |
< |
function getforcetime() result(totalforcetime) |
1502 |
< |
real(kind=dp) :: totalforcetime |
1503 |
< |
totalforcetime = forcetime |
1504 |
< |
end function getforcetime |
1501 |
> |
function getforcetime() result(totalforcetime) |
1502 |
> |
real(kind=dp) :: totalforcetime |
1503 |
> |
totalforcetime = forcetime |
1504 |
> |
end function getforcetime |
1505 |
|
#endif |
1201 |
– |
|
1202 |
– |
!! This cleans componets of force arrays belonging only to fortran |
1506 |
|
|
1507 |
< |
subroutine add_stress_tensor(dpair, fpair) |
1205 |
< |
|
1206 |
< |
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
1207 |
< |
|
1208 |
< |
! because the d vector is the rj - ri vector, and |
1209 |
< |
! because fx, fy, fz are the force on atom i, we need a |
1210 |
< |
! negative sign here: |
1211 |
< |
|
1212 |
< |
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
1213 |
< |
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
1214 |
< |
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
1215 |
< |
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
1216 |
< |
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
1217 |
< |
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
1218 |
< |
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
1219 |
< |
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
1220 |
< |
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
1221 |
< |
|
1222 |
< |
virial_Temp = virial_Temp + & |
1223 |
< |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
1224 |
< |
|
1225 |
< |
end subroutine add_stress_tensor |
1226 |
< |
|
1227 |
< |
end module doForces |
1507 |
> |
!! This cleans componets of force arrays belonging only to fortran |
1508 |
|
|
1509 |
< |
!! Interfaces for C programs to module.... |
1509 |
> |
subroutine add_stress_tensor(dpair, fpair) |
1510 |
|
|
1511 |
< |
subroutine initFortranFF(use_RF_c, thisStat) |
1232 |
< |
use doForces, ONLY: init_FF |
1233 |
< |
logical, intent(in) :: use_RF_c |
1511 |
> |
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
1512 |
|
|
1513 |
< |
integer, intent(out) :: thisStat |
1514 |
< |
call init_FF(use_RF_c, thisStat) |
1513 |
> |
! because the d vector is the rj - ri vector, and |
1514 |
> |
! because fx, fy, fz are the force on atom i, we need a |
1515 |
> |
! negative sign here: |
1516 |
|
|
1517 |
< |
end subroutine initFortranFF |
1517 |
> |
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
1518 |
> |
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
1519 |
> |
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
1520 |
> |
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
1521 |
> |
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
1522 |
> |
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
1523 |
> |
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
1524 |
> |
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
1525 |
> |
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
1526 |
|
|
1527 |
< |
subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, & |
1528 |
< |
do_pot_c, do_stress_c, error) |
1242 |
< |
|
1243 |
< |
use definitions, ONLY: dp |
1244 |
< |
use simulation |
1245 |
< |
use doForces, ONLY: do_force_loop |
1246 |
< |
!! Position array provided by C, dimensioned by getNlocal |
1247 |
< |
real ( kind = dp ), dimension(3, nLocal) :: q |
1248 |
< |
!! molecular center-of-mass position array |
1249 |
< |
real ( kind = dp ), dimension(3, nGroups) :: q_group |
1250 |
< |
!! Rotation Matrix for each long range particle in simulation. |
1251 |
< |
real( kind = dp), dimension(9, nLocal) :: A |
1252 |
< |
!! Unit vectors for dipoles (lab frame) |
1253 |
< |
real( kind = dp ), dimension(3,nLocal) :: u_l |
1254 |
< |
!! Force array provided by C, dimensioned by getNlocal |
1255 |
< |
real ( kind = dp ), dimension(3,nLocal) :: f |
1256 |
< |
!! Torsion array provided by C, dimensioned by getNlocal |
1257 |
< |
real( kind = dp ), dimension(3,nLocal) :: t |
1527 |
> |
virial_Temp = virial_Temp + & |
1528 |
> |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
1529 |
|
|
1530 |
< |
!! Stress Tensor |
1531 |
< |
real( kind = dp), dimension(9) :: tau |
1532 |
< |
real ( kind = dp ) :: pot |
1262 |
< |
logical ( kind = 2) :: do_pot_c, do_stress_c |
1263 |
< |
integer :: error |
1264 |
< |
|
1265 |
< |
call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, & |
1266 |
< |
do_pot_c, do_stress_c, error) |
1267 |
< |
|
1268 |
< |
end subroutine doForceloop |
1530 |
> |
end subroutine add_stress_tensor |
1531 |
> |
|
1532 |
> |
end module doForces |