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!! |
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!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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!! |
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!! The University of Notre Dame grants you ("Licensee") a |
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!! non-exclusive, royalty free, license to use, modify and |
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!! redistribute this software in source and binary code form, provided |
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!! that the following conditions are met: |
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!! |
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!! 1. Acknowledgement of the program authors must be made in any |
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!! publication of scientific results based in part on use of the |
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!! program. An acceptable form of acknowledgement is citation of |
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!! the article in which the program was described (Matthew |
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!! A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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!! J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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!! Parallel Simulation Engine for Molecular Dynamics," |
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!! J. Comput. Chem. 26, pp. 252-271 (2005)) |
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!! |
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!! 2. Redistributions of source code must retain the above copyright |
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!! notice, this list of conditions and the following disclaimer. |
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!! |
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!! 3. Redistributions in binary form must reproduce the above copyright |
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!! notice, this list of conditions and the following disclaimer in the |
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!! documentation and/or other materials provided with the |
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!! distribution. |
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!! |
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!! This software is provided "AS IS," without a warranty of any |
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!! kind. All express or implied conditions, representations and |
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!! warranties, including any implied warranty of merchantability, |
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!! fitness for a particular purpose or non-infringement, are hereby |
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!! excluded. The University of Notre Dame and its licensors shall not |
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!! be liable for any damages suffered by licensee as a result of |
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!! using, modifying or distributing the software or its |
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!! derivatives. In no event will the University of Notre Dame or its |
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!! licensors be liable for any lost revenue, profit or data, or for |
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!! direct, indirect, special, consequential, incidental or punitive |
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!! damages, however caused and regardless of the theory of liability, |
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!! arising out of the use of or inability to use software, even if the |
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!! University of Notre Dame has been advised of the possibility of |
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!! such damages. |
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!! |
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|
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!! doForces.F90 |
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!! module doForces |
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!! Calculates Long Range forces. |
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|
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: doForces.F90,v 1.70 2005-12-08 22:04:40 gezelter Exp $, $Date: 2005-12-08 22:04:40 $, $Name: not supported by cvs2svn $, $Revision: 1.70 $ |
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|
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module doForces |
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use force_globals |
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use simulation |
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use definitions |
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use atype_module |
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use switcheroo |
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use neighborLists |
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use lj |
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use sticky |
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use electrostatic_module |
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use gayberne |
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use shapes |
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use vector_class |
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use eam |
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use suttonchen |
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use status |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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|
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implicit none |
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PRIVATE |
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|
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#define __FORTRAN90 |
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#include "UseTheForce/fSwitchingFunction.h" |
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#include "UseTheForce/fCutoffPolicy.h" |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
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|
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|
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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
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INTEGER, PARAMETER:: PAIR_LOOP = 2 |
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|
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logical, save :: haveNeighborList = .false. |
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logical, save :: haveSIMvariables = .false. |
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logical, save :: haveSaneForceField = .false. |
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logical, save :: haveInteractionHash = .false. |
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logical, save :: haveGtypeCutoffMap = .false. |
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logical, save :: haveDefaultCutoffs = .false. |
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logical, save :: 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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|
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logical, save :: FF_uses_DirectionalAtoms |
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logical, save :: FF_uses_Dipoles |
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logical, save :: FF_uses_GayBerne |
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logical, save :: FF_uses_EAM |
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logical, save :: FF_uses_SC |
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logical, save :: FF_uses_MEAM |
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|
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|
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logical, save :: SIM_uses_DirectionalAtoms |
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logical, save :: SIM_uses_EAM |
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logical, save :: SIM_uses_SC |
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logical, save :: SIM_uses_MEAM |
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logical, save :: SIM_requires_postpair_calc |
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logical, save :: SIM_requires_prepair_calc |
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logical, save :: SIM_uses_PBC |
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|
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integer, save :: electrostaticSummationMethod |
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integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
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|
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real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut |
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real(kind=dp), save :: skinThickness |
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logical, save :: defaultDoShift |
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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 :: setCutoffPolicy |
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public :: setSkinThickness |
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public :: do_force_loop |
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|
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#ifdef PROFILE |
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public :: getforcetime |
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real, save :: forceTime = 0 |
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real :: forceTimeInitial, forceTimeFinal |
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integer :: nLoops |
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#endif |
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|
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!! Variables for cutoff mapping and interaction mapping |
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! Bit hash to determine pair-pair interactions. |
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integer, dimension(:,:), allocatable :: InteractionHash |
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real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff |
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real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow |
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real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol |
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|
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integer, dimension(:), allocatable, target :: groupToGtypeRow |
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integer, dimension(:), pointer :: groupToGtypeCol => null() |
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|
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real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow |
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real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol |
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type ::gtypeCutoffs |
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real(kind=dp) :: rcut |
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real(kind=dp) :: rcutsq |
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real(kind=dp) :: rlistsq |
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end type gtypeCutoffs |
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type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
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|
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contains |
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|
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subroutine createInteractionHash() |
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integer :: nAtypes |
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integer :: i |
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integer :: j |
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integer :: iHash |
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!! Test Types |
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logical :: i_is_LJ |
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logical :: i_is_Elect |
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logical :: i_is_Sticky |
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logical :: i_is_StickyP |
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logical :: i_is_GB |
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logical :: i_is_EAM |
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logical :: i_is_Shape |
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logical :: i_is_SC |
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logical :: i_is_MEAM |
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logical :: j_is_LJ |
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logical :: j_is_Elect |
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logical :: j_is_Sticky |
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logical :: j_is_StickyP |
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logical :: j_is_GB |
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logical :: j_is_EAM |
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logical :: j_is_Shape |
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logical :: j_is_SC |
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logical :: j_is_MEAM |
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real(kind=dp) :: myRcut |
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|
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if (.not. associated(atypes)) then |
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call handleError("doForces", "atypes was not present before call of createInteractionHash!") |
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return |
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endif |
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|
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nAtypes = getSize(atypes) |
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|
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if (nAtypes == 0) then |
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call handleError("doForces", "nAtypes was zero during call of createInteractionHash!") |
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return |
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end if |
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|
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if (.not. allocated(InteractionHash)) then |
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allocate(InteractionHash(nAtypes,nAtypes)) |
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else |
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deallocate(InteractionHash) |
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allocate(InteractionHash(nAtypes,nAtypes)) |
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endif |
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|
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if (.not. allocated(atypeMaxCutoff)) then |
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allocate(atypeMaxCutoff(nAtypes)) |
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else |
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deallocate(atypeMaxCutoff) |
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allocate(atypeMaxCutoff(nAtypes)) |
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endif |
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|
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do i = 1, nAtypes |
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call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
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call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
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call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
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call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
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call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
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call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
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call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
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call getElementProperty(atypes, i, "is_SC", i_is_SC) |
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call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM) |
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|
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do j = i, nAtypes |
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|
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iHash = 0 |
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myRcut = 0.0_dp |
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|
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call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ) |
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call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect) |
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call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky) |
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call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP) |
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call getElementProperty(atypes, j, "is_GayBerne", j_is_GB) |
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call getElementProperty(atypes, j, "is_EAM", j_is_EAM) |
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call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
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call getElementProperty(atypes, j, "is_SC", j_is_SC) |
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call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM) |
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|
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if (i_is_LJ .and. j_is_LJ) then |
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iHash = ior(iHash, LJ_PAIR) |
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endif |
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|
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if (i_is_Elect .and. j_is_Elect) then |
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iHash = ior(iHash, ELECTROSTATIC_PAIR) |
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endif |
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|
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if (i_is_Sticky .and. j_is_Sticky) then |
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iHash = ior(iHash, STICKY_PAIR) |
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endif |
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|
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if (i_is_StickyP .and. j_is_StickyP) then |
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iHash = ior(iHash, STICKYPOWER_PAIR) |
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endif |
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|
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if (i_is_EAM .and. j_is_EAM) then |
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iHash = ior(iHash, EAM_PAIR) |
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endif |
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|
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if (i_is_SC .and. j_is_SC) then |
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iHash = ior(iHash, SC_PAIR) |
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endif |
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|
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if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
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if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
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if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ) |
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|
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if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR) |
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if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ) |
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if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
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|
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|
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InteractionHash(i,j) = iHash |
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InteractionHash(j,i) = iHash |
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|
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end do |
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|
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end do |
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|
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haveInteractionHash = .true. |
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end subroutine createInteractionHash |
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|
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subroutine createGtypeCutoffMap() |
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|
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logical :: i_is_LJ |
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logical :: i_is_Elect |
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logical :: i_is_Sticky |
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logical :: i_is_StickyP |
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logical :: i_is_GB |
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logical :: i_is_EAM |
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logical :: i_is_Shape |
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logical :: GtypeFound |
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|
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integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
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integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j |
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integer :: nGroupsInRow |
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integer :: nGroupsInCol |
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integer :: nGroupTypesRow,nGroupTypesCol |
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real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol |
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real(kind=dp) :: biggestAtypeCutoff |
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|
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if (.not. haveInteractionHash) then |
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call createInteractionHash() |
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endif |
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#ifdef IS_MPI |
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nGroupsInRow = getNgroupsInRow(plan_group_row) |
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nGroupsInCol = getNgroupsInCol(plan_group_col) |
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#endif |
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nAtypes = getSize(atypes) |
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! Set all of the initial cutoffs to zero. |
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atypeMaxCutoff = 0.0_dp |
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do i = 1, nAtypes |
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if (SimHasAtype(i)) then |
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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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|
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if (haveDefaultCutoffs) then |
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atypeMaxCutoff(i) = defaultRcut |
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else |
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if (i_is_LJ) then |
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thisRcut = getSigma(i) * 2.5_dp |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
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if (i_is_Elect) then |
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thisRcut = defaultRcut |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
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if (i_is_Sticky) then |
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thisRcut = getStickyCut(i) |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
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if (i_is_StickyP) then |
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thisRcut = getStickyPowerCut(i) |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
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if (i_is_GB) then |
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thisRcut = getGayBerneCut(i) |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
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if (i_is_EAM) then |
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thisRcut = getEAMCut(i) |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
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if (i_is_Shape) then |
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thisRcut = getShapeCut(i) |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
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endif |
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|
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if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
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biggestAtypeCutoff = atypeMaxCutoff(i) |
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endif |
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|
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endif |
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enddo |
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|
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istart = 1 |
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jstart = 1 |
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#ifdef IS_MPI |
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iend = nGroupsInRow |
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jend = nGroupsInCol |
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#else |
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iend = nGroups |
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jend = nGroups |
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#endif |
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|
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!! allocate the groupToGtype and gtypeMaxCutoff here. |
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if(.not.allocated(groupToGtypeRow)) then |
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! allocate(groupToGtype(iend)) |
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allocate(groupToGtypeRow(iend)) |
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else |
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deallocate(groupToGtypeRow) |
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allocate(groupToGtypeRow(iend)) |
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endif |
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if(.not.allocated(groupMaxCutoffRow)) then |
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allocate(groupMaxCutoffRow(iend)) |
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else |
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deallocate(groupMaxCutoffRow) |
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allocate(groupMaxCutoffRow(iend)) |
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end if |
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|
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if(.not.allocated(gtypeMaxCutoffRow)) then |
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allocate(gtypeMaxCutoffRow(iend)) |
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else |
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deallocate(gtypeMaxCutoffRow) |
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allocate(gtypeMaxCutoffRow(iend)) |
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endif |
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|
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|
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#ifdef IS_MPI |
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! We only allocate new storage if we are in MPI because Ncol /= Nrow |
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if(.not.associated(groupToGtypeCol)) then |
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allocate(groupToGtypeCol(jend)) |
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else |
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deallocate(groupToGtypeCol) |
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allocate(groupToGtypeCol(jend)) |
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end if |
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|
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if(.not.associated(groupToGtypeCol)) then |
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allocate(groupToGtypeCol(jend)) |
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else |
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deallocate(groupToGtypeCol) |
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allocate(groupToGtypeCol(jend)) |
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end if |
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if(.not.associated(gtypeMaxCutoffCol)) then |
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allocate(gtypeMaxCutoffCol(jend)) |
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else |
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deallocate(gtypeMaxCutoffCol) |
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allocate(gtypeMaxCutoffCol(jend)) |
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end if |
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|
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groupMaxCutoffCol = 0.0_dp |
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gtypeMaxCutoffCol = 0.0_dp |
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|
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#endif |
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groupMaxCutoffRow = 0.0_dp |
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gtypeMaxCutoffRow = 0.0_dp |
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|
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|
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!! first we do a single loop over the cutoff groups to find the |
| 419 |
!! largest cutoff for any atypes present in this group. We also |
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!! create gtypes at this point. |
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|
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tol = 1.0d-6 |
| 423 |
nGroupTypesRow = 0 |
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|
| 425 |
do i = istart, iend |
| 426 |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
| 427 |
groupMaxCutoffRow(i) = 0.0_dp |
| 428 |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
| 429 |
atom1 = groupListRow(ia) |
| 430 |
#ifdef IS_MPI |
| 431 |
me_i = atid_row(atom1) |
| 432 |
#else |
| 433 |
me_i = atid(atom1) |
| 434 |
#endif |
| 435 |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then |
| 436 |
groupMaxCutoffRow(i)=atypeMaxCutoff(me_i) |
| 437 |
endif |
| 438 |
enddo |
| 439 |
|
| 440 |
if (nGroupTypesRow.eq.0) then |
| 441 |
nGroupTypesRow = nGroupTypesRow + 1 |
| 442 |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
| 443 |
groupToGtypeRow(i) = nGroupTypesRow |
| 444 |
else |
| 445 |
GtypeFound = .false. |
| 446 |
do g = 1, nGroupTypesRow |
| 447 |
if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then |
| 448 |
groupToGtypeRow(i) = g |
| 449 |
GtypeFound = .true. |
| 450 |
endif |
| 451 |
enddo |
| 452 |
if (.not.GtypeFound) then |
| 453 |
nGroupTypesRow = nGroupTypesRow + 1 |
| 454 |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
| 455 |
groupToGtypeRow(i) = nGroupTypesRow |
| 456 |
endif |
| 457 |
endif |
| 458 |
enddo |
| 459 |
|
| 460 |
#ifdef IS_MPI |
| 461 |
do j = jstart, jend |
| 462 |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
| 463 |
groupMaxCutoffCol(j) = 0.0_dp |
| 464 |
do ja = groupStartCol(j), groupStartCol(j+1)-1 |
| 465 |
atom1 = groupListCol(ja) |
| 466 |
|
| 467 |
me_j = atid_col(atom1) |
| 468 |
|
| 469 |
if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then |
| 470 |
groupMaxCutoffCol(j)=atypeMaxCutoff(me_j) |
| 471 |
endif |
| 472 |
enddo |
| 473 |
|
| 474 |
if (nGroupTypesCol.eq.0) then |
| 475 |
nGroupTypesCol = nGroupTypesCol + 1 |
| 476 |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
| 477 |
groupToGtypeCol(j) = nGroupTypesCol |
| 478 |
else |
| 479 |
GtypeFound = .false. |
| 480 |
do g = 1, nGroupTypesCol |
| 481 |
if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then |
| 482 |
groupToGtypeCol(j) = g |
| 483 |
GtypeFound = .true. |
| 484 |
endif |
| 485 |
enddo |
| 486 |
if (.not.GtypeFound) then |
| 487 |
nGroupTypesCol = nGroupTypesCol + 1 |
| 488 |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
| 489 |
groupToGtypeCol(j) = nGroupTypesCol |
| 490 |
endif |
| 491 |
endif |
| 492 |
enddo |
| 493 |
|
| 494 |
#else |
| 495 |
! Set pointers to information we just found |
| 496 |
nGroupTypesCol = nGroupTypesRow |
| 497 |
groupToGtypeCol => groupToGtypeRow |
| 498 |
gtypeMaxCutoffCol => gtypeMaxCutoffRow |
| 499 |
groupMaxCutoffCol => groupMaxCutoffRow |
| 500 |
#endif |
| 501 |
|
| 502 |
!! allocate the gtypeCutoffMap here. |
| 503 |
allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol)) |
| 504 |
!! then we do a double loop over all the group TYPES to find the cutoff |
| 505 |
!! map between groups of two types |
| 506 |
tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol)) |
| 507 |
|
| 508 |
do i = 1, nGroupTypesRow |
| 509 |
do j = 1, nGroupTypesCol |
| 510 |
|
| 511 |
select case(cutoffPolicy) |
| 512 |
case(TRADITIONAL_CUTOFF_POLICY) |
| 513 |
thisRcut = tradRcut |
| 514 |
case(MIX_CUTOFF_POLICY) |
| 515 |
thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j)) |
| 516 |
case(MAX_CUTOFF_POLICY) |
| 517 |
thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j)) |
| 518 |
case default |
| 519 |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
| 520 |
return |
| 521 |
end select |
| 522 |
gtypeCutoffMap(i,j)%rcut = thisRcut |
| 523 |
|
| 524 |
if (thisRcut.gt.largestRcut) largestRcut = thisRcut |
| 525 |
|
| 526 |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
| 527 |
|
| 528 |
if (.not.haveSkinThickness) then |
| 529 |
skinThickness = 1.0_dp |
| 530 |
endif |
| 531 |
|
| 532 |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2 |
| 533 |
|
| 534 |
! sanity check |
| 535 |
|
| 536 |
if (haveDefaultCutoffs) then |
| 537 |
if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then |
| 538 |
call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff") |
| 539 |
endif |
| 540 |
endif |
| 541 |
enddo |
| 542 |
enddo |
| 543 |
|
| 544 |
if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow) |
| 545 |
if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow) |
| 546 |
if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff) |
| 547 |
#ifdef IS_MPI |
| 548 |
if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol) |
| 549 |
if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol) |
| 550 |
#endif |
| 551 |
groupMaxCutoffCol => null() |
| 552 |
gtypeMaxCutoffCol => null() |
| 553 |
|
| 554 |
haveGtypeCutoffMap = .true. |
| 555 |
end subroutine createGtypeCutoffMap |
| 556 |
|
| 557 |
subroutine setCutoffs(defRcut, defRsw) |
| 558 |
|
| 559 |
real(kind=dp),intent(in) :: defRcut, defRsw |
| 560 |
character(len = statusMsgSize) :: errMsg |
| 561 |
integer :: localError |
| 562 |
|
| 563 |
defaultRcut = defRcut |
| 564 |
defaultRsw = defRsw |
| 565 |
|
| 566 |
defaultDoShift = .false. |
| 567 |
if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then |
| 568 |
|
| 569 |
write(errMsg, *) & |
| 570 |
'cutoffRadius and switchingRadius are set to the same', newline & |
| 571 |
// tab, 'value. OOPSE will use shifted ', newline & |
| 572 |
// tab, 'potentials instead of switching functions.' |
| 573 |
|
| 574 |
call handleInfo("setCutoffs", errMsg) |
| 575 |
|
| 576 |
defaultDoShift = .true. |
| 577 |
|
| 578 |
endif |
| 579 |
|
| 580 |
localError = 0 |
| 581 |
call setLJDefaultCutoff( defaultRcut, defaultDoShift ) |
| 582 |
call setCutoffEAM( defaultRcut, localError) |
| 583 |
if (localError /= 0) then |
| 584 |
write(errMsg, *) 'An error has occured in setting the EAM cutoff' |
| 585 |
call handleError("setCutoffs", errMsg) |
| 586 |
end if |
| 587 |
call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut) |
| 588 |
|
| 589 |
haveDefaultCutoffs = .true. |
| 590 |
end subroutine setCutoffs |
| 591 |
|
| 592 |
subroutine cWasLame() |
| 593 |
|
| 594 |
VisitCutoffsAfterComputing = .true. |
| 595 |
return |
| 596 |
|
| 597 |
end subroutine cWasLame |
| 598 |
|
| 599 |
subroutine setCutoffPolicy(cutPolicy) |
| 600 |
|
| 601 |
integer, intent(in) :: cutPolicy |
| 602 |
|
| 603 |
cutoffPolicy = cutPolicy |
| 604 |
haveCutoffPolicy = .true. |
| 605 |
write(*,*) 'have cutoffPolicy in F = ', cutPolicy |
| 606 |
|
| 607 |
call createGtypeCutoffMap() |
| 608 |
|
| 609 |
end subroutine setCutoffPolicy |
| 610 |
|
| 611 |
subroutine setElectrostaticMethod( thisESM ) |
| 612 |
|
| 613 |
integer, intent(in) :: thisESM |
| 614 |
|
| 615 |
electrostaticSummationMethod = thisESM |
| 616 |
haveElectrostaticSummationMethod = .true. |
| 617 |
|
| 618 |
end subroutine setElectrostaticMethod |
| 619 |
|
| 620 |
subroutine setSkinThickness( thisSkin ) |
| 621 |
|
| 622 |
real(kind=dp), intent(in) :: thisSkin |
| 623 |
|
| 624 |
skinThickness = thisSkin |
| 625 |
haveSkinThickness = .true. |
| 626 |
|
| 627 |
call createGtypeCutoffMap() |
| 628 |
|
| 629 |
end subroutine setSkinThickness |
| 630 |
|
| 631 |
subroutine setSimVariables() |
| 632 |
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
| 633 |
SIM_uses_EAM = SimUsesEAM() |
| 634 |
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
| 635 |
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
| 636 |
SIM_uses_PBC = SimUsesPBC() |
| 637 |
|
| 638 |
haveSIMvariables = .true. |
| 639 |
|
| 640 |
return |
| 641 |
end subroutine setSimVariables |
| 642 |
|
| 643 |
subroutine doReadyCheck(error) |
| 644 |
integer, intent(out) :: error |
| 645 |
|
| 646 |
integer :: myStatus |
| 647 |
|
| 648 |
error = 0 |
| 649 |
|
| 650 |
if (.not. haveInteractionHash) then |
| 651 |
call createInteractionHash() |
| 652 |
endif |
| 653 |
|
| 654 |
if (.not. haveGtypeCutoffMap) then |
| 655 |
call createGtypeCutoffMap() |
| 656 |
endif |
| 657 |
|
| 658 |
|
| 659 |
if (VisitCutoffsAfterComputing) then |
| 660 |
call set_switch(GROUP_SWITCH, largestRcut, largestRcut) |
| 661 |
endif |
| 662 |
|
| 663 |
|
| 664 |
if (.not. haveSIMvariables) then |
| 665 |
call setSimVariables() |
| 666 |
endif |
| 667 |
|
| 668 |
! if (.not. haveRlist) then |
| 669 |
! write(default_error, *) 'rList has not been set in doForces!' |
| 670 |
! error = -1 |
| 671 |
! return |
| 672 |
! endif |
| 673 |
|
| 674 |
if (.not. haveNeighborList) then |
| 675 |
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
| 676 |
error = -1 |
| 677 |
return |
| 678 |
end if |
| 679 |
|
| 680 |
if (.not. haveSaneForceField) then |
| 681 |
write(default_error, *) 'Force Field is not sane in doForces!' |
| 682 |
error = -1 |
| 683 |
return |
| 684 |
end if |
| 685 |
|
| 686 |
#ifdef IS_MPI |
| 687 |
if (.not. isMPISimSet()) then |
| 688 |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
| 689 |
error = -1 |
| 690 |
return |
| 691 |
endif |
| 692 |
#endif |
| 693 |
return |
| 694 |
end subroutine doReadyCheck |
| 695 |
|
| 696 |
|
| 697 |
subroutine init_FF(thisStat) |
| 698 |
|
| 699 |
integer, intent(out) :: thisStat |
| 700 |
integer :: my_status, nMatches |
| 701 |
integer, pointer :: MatchList(:) => null() |
| 702 |
|
| 703 |
!! assume things are copacetic, unless they aren't |
| 704 |
thisStat = 0 |
| 705 |
|
| 706 |
!! init_FF is called *after* all of the atom types have been |
| 707 |
!! defined in atype_module using the new_atype subroutine. |
| 708 |
!! |
| 709 |
!! this will scan through the known atypes and figure out what |
| 710 |
!! interactions are used by the force field. |
| 711 |
|
| 712 |
FF_uses_DirectionalAtoms = .false. |
| 713 |
FF_uses_Dipoles = .false. |
| 714 |
FF_uses_GayBerne = .false. |
| 715 |
FF_uses_EAM = .false. |
| 716 |
|
| 717 |
call getMatchingElementList(atypes, "is_Directional", .true., & |
| 718 |
nMatches, MatchList) |
| 719 |
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
| 720 |
|
| 721 |
call getMatchingElementList(atypes, "is_Dipole", .true., & |
| 722 |
nMatches, MatchList) |
| 723 |
if (nMatches .gt. 0) FF_uses_Dipoles = .true. |
| 724 |
|
| 725 |
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
| 726 |
nMatches, MatchList) |
| 727 |
if (nMatches .gt. 0) FF_uses_GayBerne = .true. |
| 728 |
|
| 729 |
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
| 730 |
if (nMatches .gt. 0) FF_uses_EAM = .true. |
| 731 |
|
| 732 |
|
| 733 |
haveSaneForceField = .true. |
| 734 |
|
| 735 |
if (FF_uses_EAM) then |
| 736 |
call init_EAM_FF(my_status) |
| 737 |
if (my_status /= 0) then |
| 738 |
write(default_error, *) "init_EAM_FF returned a bad status" |
| 739 |
thisStat = -1 |
| 740 |
haveSaneForceField = .false. |
| 741 |
return |
| 742 |
end if |
| 743 |
endif |
| 744 |
|
| 745 |
if (.not. haveNeighborList) then |
| 746 |
!! Create neighbor lists |
| 747 |
call expandNeighborList(nLocal, my_status) |
| 748 |
if (my_Status /= 0) then |
| 749 |
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
| 750 |
thisStat = -1 |
| 751 |
return |
| 752 |
endif |
| 753 |
haveNeighborList = .true. |
| 754 |
endif |
| 755 |
|
| 756 |
end subroutine init_FF |
| 757 |
|
| 758 |
|
| 759 |
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
| 760 |
!-------------------------------------------------------------> |
| 761 |
subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, & |
| 762 |
do_pot_c, do_stress_c, error) |
| 763 |
!! Position array provided by C, dimensioned by getNlocal |
| 764 |
real ( kind = dp ), dimension(3, nLocal) :: q |
| 765 |
!! molecular center-of-mass position array |
| 766 |
real ( kind = dp ), dimension(3, nGroups) :: q_group |
| 767 |
!! Rotation Matrix for each long range particle in simulation. |
| 768 |
real( kind = dp), dimension(9, nLocal) :: A |
| 769 |
!! Unit vectors for dipoles (lab frame) |
| 770 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 771 |
!! Force array provided by C, dimensioned by getNlocal |
| 772 |
real ( kind = dp ), dimension(3,nLocal) :: f |
| 773 |
!! Torsion array provided by C, dimensioned by getNlocal |
| 774 |
real( kind = dp ), dimension(3,nLocal) :: t |
| 775 |
|
| 776 |
!! Stress Tensor |
| 777 |
real( kind = dp), dimension(9) :: tau |
| 778 |
real ( kind = dp ),dimension(LR_POT_TYPES) :: pot |
| 779 |
logical ( kind = 2) :: do_pot_c, do_stress_c |
| 780 |
logical :: do_pot |
| 781 |
logical :: do_stress |
| 782 |
logical :: in_switching_region |
| 783 |
#ifdef IS_MPI |
| 784 |
real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local |
| 785 |
integer :: nAtomsInRow |
| 786 |
integer :: nAtomsInCol |
| 787 |
integer :: nprocs |
| 788 |
integer :: nGroupsInRow |
| 789 |
integer :: nGroupsInCol |
| 790 |
#endif |
| 791 |
integer :: natoms |
| 792 |
logical :: update_nlist |
| 793 |
integer :: i, j, jstart, jend, jnab |
| 794 |
integer :: istart, iend |
| 795 |
integer :: ia, jb, atom1, atom2 |
| 796 |
integer :: nlist |
| 797 |
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij |
| 798 |
real( kind = DP ) :: sw, dswdr, swderiv, mf |
| 799 |
real( kind = DP ) :: rVal |
| 800 |
real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij |
| 801 |
real(kind=dp) :: rfpot, mu_i, virial |
| 802 |
real(kind=dp):: rCut |
| 803 |
integer :: me_i, me_j, n_in_i, n_in_j |
| 804 |
logical :: is_dp_i |
| 805 |
integer :: neighborListSize |
| 806 |
integer :: listerror, error |
| 807 |
integer :: localError |
| 808 |
integer :: propPack_i, propPack_j |
| 809 |
integer :: loopStart, loopEnd, loop |
| 810 |
integer :: iHash |
| 811 |
integer :: i1 |
| 812 |
|
| 813 |
|
| 814 |
!! initialize local variables |
| 815 |
|
| 816 |
#ifdef IS_MPI |
| 817 |
pot_local = 0.0_dp |
| 818 |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
| 819 |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
| 820 |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
| 821 |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
| 822 |
#else |
| 823 |
natoms = nlocal |
| 824 |
#endif |
| 825 |
|
| 826 |
call doReadyCheck(localError) |
| 827 |
if ( localError .ne. 0 ) then |
| 828 |
call handleError("do_force_loop", "Not Initialized") |
| 829 |
error = -1 |
| 830 |
return |
| 831 |
end if |
| 832 |
call zero_work_arrays() |
| 833 |
|
| 834 |
do_pot = do_pot_c |
| 835 |
do_stress = do_stress_c |
| 836 |
|
| 837 |
! Gather all information needed by all force loops: |
| 838 |
|
| 839 |
#ifdef IS_MPI |
| 840 |
|
| 841 |
call gather(q, q_Row, plan_atom_row_3d) |
| 842 |
call gather(q, q_Col, plan_atom_col_3d) |
| 843 |
|
| 844 |
call gather(q_group, q_group_Row, plan_group_row_3d) |
| 845 |
call gather(q_group, q_group_Col, plan_group_col_3d) |
| 846 |
|
| 847 |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
| 848 |
call gather(eFrame, eFrame_Row, plan_atom_row_rotation) |
| 849 |
call gather(eFrame, eFrame_Col, plan_atom_col_rotation) |
| 850 |
|
| 851 |
call gather(A, A_Row, plan_atom_row_rotation) |
| 852 |
call gather(A, A_Col, plan_atom_col_rotation) |
| 853 |
endif |
| 854 |
|
| 855 |
#endif |
| 856 |
|
| 857 |
!! Begin force loop timing: |
| 858 |
#ifdef PROFILE |
| 859 |
call cpu_time(forceTimeInitial) |
| 860 |
nloops = nloops + 1 |
| 861 |
#endif |
| 862 |
|
| 863 |
loopEnd = PAIR_LOOP |
| 864 |
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
| 865 |
loopStart = PREPAIR_LOOP |
| 866 |
else |
| 867 |
loopStart = PAIR_LOOP |
| 868 |
endif |
| 869 |
|
| 870 |
do loop = loopStart, loopEnd |
| 871 |
|
| 872 |
! See if we need to update neighbor lists |
| 873 |
! (but only on the first time through): |
| 874 |
if (loop .eq. loopStart) then |
| 875 |
#ifdef IS_MPI |
| 876 |
call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, & |
| 877 |
update_nlist) |
| 878 |
#else |
| 879 |
call checkNeighborList(nGroups, q_group, skinThickness, & |
| 880 |
update_nlist) |
| 881 |
#endif |
| 882 |
endif |
| 883 |
|
| 884 |
if (update_nlist) then |
| 885 |
!! save current configuration and construct neighbor list |
| 886 |
#ifdef IS_MPI |
| 887 |
call saveNeighborList(nGroupsInRow, q_group_row) |
| 888 |
#else |
| 889 |
call saveNeighborList(nGroups, q_group) |
| 890 |
#endif |
| 891 |
neighborListSize = size(list) |
| 892 |
nlist = 0 |
| 893 |
endif |
| 894 |
|
| 895 |
istart = 1 |
| 896 |
#ifdef IS_MPI |
| 897 |
iend = nGroupsInRow |
| 898 |
#else |
| 899 |
iend = nGroups - 1 |
| 900 |
#endif |
| 901 |
outer: do i = istart, iend |
| 902 |
|
| 903 |
if (update_nlist) point(i) = nlist + 1 |
| 904 |
|
| 905 |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
| 906 |
|
| 907 |
if (update_nlist) then |
| 908 |
#ifdef IS_MPI |
| 909 |
jstart = 1 |
| 910 |
jend = nGroupsInCol |
| 911 |
#else |
| 912 |
jstart = i+1 |
| 913 |
jend = nGroups |
| 914 |
#endif |
| 915 |
else |
| 916 |
jstart = point(i) |
| 917 |
jend = point(i+1) - 1 |
| 918 |
! make sure group i has neighbors |
| 919 |
if (jstart .gt. jend) cycle outer |
| 920 |
endif |
| 921 |
|
| 922 |
do jnab = jstart, jend |
| 923 |
if (update_nlist) then |
| 924 |
j = jnab |
| 925 |
else |
| 926 |
j = list(jnab) |
| 927 |
endif |
| 928 |
|
| 929 |
#ifdef IS_MPI |
| 930 |
me_j = atid_col(j) |
| 931 |
call get_interatomic_vector(q_group_Row(:,i), & |
| 932 |
q_group_Col(:,j), d_grp, rgrpsq) |
| 933 |
#else |
| 934 |
me_j = atid(j) |
| 935 |
call get_interatomic_vector(q_group(:,i), & |
| 936 |
q_group(:,j), d_grp, rgrpsq) |
| 937 |
#endif |
| 938 |
|
| 939 |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then |
| 940 |
if (update_nlist) then |
| 941 |
nlist = nlist + 1 |
| 942 |
|
| 943 |
if (nlist > neighborListSize) then |
| 944 |
#ifdef IS_MPI |
| 945 |
call expandNeighborList(nGroupsInRow, listerror) |
| 946 |
#else |
| 947 |
call expandNeighborList(nGroups, listerror) |
| 948 |
#endif |
| 949 |
if (listerror /= 0) then |
| 950 |
error = -1 |
| 951 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 952 |
return |
| 953 |
end if |
| 954 |
neighborListSize = size(list) |
| 955 |
endif |
| 956 |
|
| 957 |
list(nlist) = j |
| 958 |
endif |
| 959 |
|
| 960 |
|
| 961 |
|
| 962 |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then |
| 963 |
|
| 964 |
rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut |
| 965 |
if (loop .eq. PAIR_LOOP) then |
| 966 |
vij = 0.0d0 |
| 967 |
fij(1:3) = 0.0d0 |
| 968 |
endif |
| 969 |
|
| 970 |
call get_switch(rgrpsq, sw, dswdr, rgrp, & |
| 971 |
group_switch, in_switching_region) |
| 972 |
|
| 973 |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
| 974 |
|
| 975 |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
| 976 |
|
| 977 |
atom1 = groupListRow(ia) |
| 978 |
|
| 979 |
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
| 980 |
|
| 981 |
atom2 = groupListCol(jb) |
| 982 |
|
| 983 |
if (skipThisPair(atom1, atom2)) cycle inner |
| 984 |
|
| 985 |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
| 986 |
d_atm(1:3) = d_grp(1:3) |
| 987 |
ratmsq = rgrpsq |
| 988 |
else |
| 989 |
#ifdef IS_MPI |
| 990 |
call get_interatomic_vector(q_Row(:,atom1), & |
| 991 |
q_Col(:,atom2), d_atm, ratmsq) |
| 992 |
#else |
| 993 |
call get_interatomic_vector(q(:,atom1), & |
| 994 |
q(:,atom2), d_atm, ratmsq) |
| 995 |
#endif |
| 996 |
endif |
| 997 |
|
| 998 |
if (loop .eq. PREPAIR_LOOP) then |
| 999 |
#ifdef IS_MPI |
| 1000 |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
| 1001 |
rgrpsq, d_grp, rCut, do_pot, do_stress, & |
| 1002 |
eFrame, A, f, t, pot_local) |
| 1003 |
#else |
| 1004 |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
| 1005 |
rgrpsq, d_grp, rCut, do_pot, do_stress, & |
| 1006 |
eFrame, A, f, t, pot) |
| 1007 |
#endif |
| 1008 |
else |
| 1009 |
#ifdef IS_MPI |
| 1010 |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 1011 |
do_pot, eFrame, A, f, t, pot_local, vpair, & |
| 1012 |
fpair, d_grp, rgrp, rCut) |
| 1013 |
#else |
| 1014 |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 1015 |
do_pot, eFrame, A, f, t, pot, vpair, fpair, & |
| 1016 |
d_grp, rgrp, rCut) |
| 1017 |
#endif |
| 1018 |
vij = vij + vpair |
| 1019 |
fij(1:3) = fij(1:3) + fpair(1:3) |
| 1020 |
endif |
| 1021 |
enddo inner |
| 1022 |
enddo |
| 1023 |
|
| 1024 |
if (loop .eq. PAIR_LOOP) then |
| 1025 |
if (in_switching_region) then |
| 1026 |
swderiv = vij*dswdr/rgrp |
| 1027 |
fij(1) = fij(1) + swderiv*d_grp(1) |
| 1028 |
fij(2) = fij(2) + swderiv*d_grp(2) |
| 1029 |
fij(3) = fij(3) + swderiv*d_grp(3) |
| 1030 |
|
| 1031 |
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
| 1032 |
atom1=groupListRow(ia) |
| 1033 |
mf = mfactRow(atom1) |
| 1034 |
#ifdef IS_MPI |
| 1035 |
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
| 1036 |
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
| 1037 |
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
| 1038 |
#else |
| 1039 |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
| 1040 |
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
| 1041 |
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
| 1042 |
#endif |
| 1043 |
enddo |
| 1044 |
|
| 1045 |
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
| 1046 |
atom2=groupListCol(jb) |
| 1047 |
mf = mfactCol(atom2) |
| 1048 |
#ifdef IS_MPI |
| 1049 |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
| 1050 |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
| 1051 |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
| 1052 |
#else |
| 1053 |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
| 1054 |
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
| 1055 |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
| 1056 |
#endif |
| 1057 |
enddo |
| 1058 |
endif |
| 1059 |
|
| 1060 |
if (do_stress) call add_stress_tensor(d_grp, fij) |
| 1061 |
endif |
| 1062 |
endif |
| 1063 |
endif |
| 1064 |
enddo |
| 1065 |
|
| 1066 |
enddo outer |
| 1067 |
|
| 1068 |
if (update_nlist) then |
| 1069 |
#ifdef IS_MPI |
| 1070 |
point(nGroupsInRow + 1) = nlist + 1 |
| 1071 |
#else |
| 1072 |
point(nGroups) = nlist + 1 |
| 1073 |
#endif |
| 1074 |
if (loop .eq. PREPAIR_LOOP) then |
| 1075 |
! we just did the neighbor list update on the first |
| 1076 |
! pass, so we don't need to do it |
| 1077 |
! again on the second pass |
| 1078 |
update_nlist = .false. |
| 1079 |
endif |
| 1080 |
endif |
| 1081 |
|
| 1082 |
if (loop .eq. PREPAIR_LOOP) then |
| 1083 |
call do_preforce(nlocal, pot) |
| 1084 |
endif |
| 1085 |
|
| 1086 |
enddo |
| 1087 |
|
| 1088 |
!! Do timing |
| 1089 |
#ifdef PROFILE |
| 1090 |
call cpu_time(forceTimeFinal) |
| 1091 |
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
| 1092 |
#endif |
| 1093 |
|
| 1094 |
#ifdef IS_MPI |
| 1095 |
!!distribute forces |
| 1096 |
|
| 1097 |
f_temp = 0.0_dp |
| 1098 |
call scatter(f_Row,f_temp,plan_atom_row_3d) |
| 1099 |
do i = 1,nlocal |
| 1100 |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 1101 |
end do |
| 1102 |
|
| 1103 |
f_temp = 0.0_dp |
| 1104 |
call scatter(f_Col,f_temp,plan_atom_col_3d) |
| 1105 |
do i = 1,nlocal |
| 1106 |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 1107 |
end do |
| 1108 |
|
| 1109 |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
| 1110 |
t_temp = 0.0_dp |
| 1111 |
call scatter(t_Row,t_temp,plan_atom_row_3d) |
| 1112 |
do i = 1,nlocal |
| 1113 |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 1114 |
end do |
| 1115 |
t_temp = 0.0_dp |
| 1116 |
call scatter(t_Col,t_temp,plan_atom_col_3d) |
| 1117 |
|
| 1118 |
do i = 1,nlocal |
| 1119 |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 1120 |
end do |
| 1121 |
endif |
| 1122 |
|
| 1123 |
if (do_pot) then |
| 1124 |
! scatter/gather pot_row into the members of my column |
| 1125 |
do i = 1,LR_POT_TYPES |
| 1126 |
call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row) |
| 1127 |
end do |
| 1128 |
! scatter/gather pot_local into all other procs |
| 1129 |
! add resultant to get total pot |
| 1130 |
do i = 1, nlocal |
| 1131 |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) & |
| 1132 |
+ pot_Temp(1:LR_POT_TYPES,i) |
| 1133 |
enddo |
| 1134 |
|
| 1135 |
pot_Temp = 0.0_DP |
| 1136 |
do i = 1,LR_POT_TYPES |
| 1137 |
call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col) |
| 1138 |
end do |
| 1139 |
do i = 1, nlocal |
| 1140 |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)& |
| 1141 |
+ pot_Temp(1:LR_POT_TYPES,i) |
| 1142 |
enddo |
| 1143 |
|
| 1144 |
endif |
| 1145 |
#endif |
| 1146 |
|
| 1147 |
if (SIM_requires_postpair_calc) then |
| 1148 |
do i = 1, nlocal |
| 1149 |
|
| 1150 |
! we loop only over the local atoms, so we don't need row and column |
| 1151 |
! lookups for the types |
| 1152 |
|
| 1153 |
me_i = atid(i) |
| 1154 |
|
| 1155 |
! is the atom electrostatic? See if it would have an |
| 1156 |
! electrostatic interaction with itself |
| 1157 |
iHash = InteractionHash(me_i,me_i) |
| 1158 |
|
| 1159 |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1160 |
#ifdef IS_MPI |
| 1161 |
call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), & |
| 1162 |
t, do_pot) |
| 1163 |
#else |
| 1164 |
call self_self(i, eFrame, pot(ELECTROSTATIC_POT), & |
| 1165 |
t, do_pot) |
| 1166 |
#endif |
| 1167 |
endif |
| 1168 |
|
| 1169 |
|
| 1170 |
if (electrostaticSummationMethod.eq.REACTION_FIELD) then |
| 1171 |
|
| 1172 |
! loop over the excludes to accumulate RF stuff we've |
| 1173 |
! left out of the normal pair loop |
| 1174 |
|
| 1175 |
do i1 = 1, nSkipsForAtom(i) |
| 1176 |
j = skipsForAtom(i, i1) |
| 1177 |
|
| 1178 |
! prevent overcounting of the skips |
| 1179 |
if (i.lt.j) then |
| 1180 |
call get_interatomic_vector(q(:,i), & |
| 1181 |
q(:,j), d_atm, ratmsq) |
| 1182 |
rVal = dsqrt(ratmsq) |
| 1183 |
call get_switch(ratmsq, sw, dswdr, rVal, group_switch, & |
| 1184 |
in_switching_region) |
| 1185 |
#ifdef IS_MPI |
| 1186 |
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
| 1187 |
vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot) |
| 1188 |
#else |
| 1189 |
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
| 1190 |
vpair, pot(ELECTROSTATIC_POT), f, t, do_pot) |
| 1191 |
#endif |
| 1192 |
endif |
| 1193 |
enddo |
| 1194 |
endif |
| 1195 |
enddo |
| 1196 |
endif |
| 1197 |
|
| 1198 |
#ifdef IS_MPI |
| 1199 |
|
| 1200 |
if (do_pot) then |
| 1201 |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, & |
| 1202 |
mpi_comm_world,mpi_err) |
| 1203 |
endif |
| 1204 |
|
| 1205 |
if (do_stress) then |
| 1206 |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
| 1207 |
mpi_comm_world,mpi_err) |
| 1208 |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
| 1209 |
mpi_comm_world,mpi_err) |
| 1210 |
endif |
| 1211 |
|
| 1212 |
#else |
| 1213 |
|
| 1214 |
if (do_stress) then |
| 1215 |
tau = tau_Temp |
| 1216 |
virial = virial_Temp |
| 1217 |
endif |
| 1218 |
|
| 1219 |
#endif |
| 1220 |
|
| 1221 |
end subroutine do_force_loop |
| 1222 |
|
| 1223 |
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
| 1224 |
eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut) |
| 1225 |
|
| 1226 |
real( kind = dp ) :: vpair, sw |
| 1227 |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
| 1228 |
real( kind = dp ), dimension(3) :: fpair |
| 1229 |
real( kind = dp ), dimension(nLocal) :: mfact |
| 1230 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 1231 |
real( kind = dp ), dimension(9,nLocal) :: A |
| 1232 |
real( kind = dp ), dimension(3,nLocal) :: f |
| 1233 |
real( kind = dp ), dimension(3,nLocal) :: t |
| 1234 |
|
| 1235 |
logical, intent(inout) :: do_pot |
| 1236 |
integer, intent(in) :: i, j |
| 1237 |
real ( kind = dp ), intent(inout) :: rijsq |
| 1238 |
real ( kind = dp ), intent(inout) :: r_grp |
| 1239 |
real ( kind = dp ), intent(inout) :: d(3) |
| 1240 |
real ( kind = dp ), intent(inout) :: d_grp(3) |
| 1241 |
real ( kind = dp ), intent(inout) :: rCut |
| 1242 |
real ( kind = dp ) :: r |
| 1243 |
integer :: me_i, me_j |
| 1244 |
|
| 1245 |
integer :: iHash |
| 1246 |
|
| 1247 |
r = sqrt(rijsq) |
| 1248 |
vpair = 0.0d0 |
| 1249 |
fpair(1:3) = 0.0d0 |
| 1250 |
|
| 1251 |
#ifdef IS_MPI |
| 1252 |
me_i = atid_row(i) |
| 1253 |
me_j = atid_col(j) |
| 1254 |
#else |
| 1255 |
me_i = atid(i) |
| 1256 |
me_j = atid(j) |
| 1257 |
#endif |
| 1258 |
|
| 1259 |
iHash = InteractionHash(me_i, me_j) |
| 1260 |
|
| 1261 |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
| 1262 |
call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
| 1263 |
pot(VDW_POT), f, do_pot) |
| 1264 |
endif |
| 1265 |
|
| 1266 |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1267 |
call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
| 1268 |
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot) |
| 1269 |
endif |
| 1270 |
|
| 1271 |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
| 1272 |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1273 |
pot(HB_POT), A, f, t, do_pot) |
| 1274 |
endif |
| 1275 |
|
| 1276 |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
| 1277 |
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1278 |
pot(HB_POT), A, f, t, do_pot) |
| 1279 |
endif |
| 1280 |
|
| 1281 |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
| 1282 |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1283 |
pot(VDW_POT), A, f, t, do_pot) |
| 1284 |
endif |
| 1285 |
|
| 1286 |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
| 1287 |
call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
| 1288 |
pot(VDW_POT), A, f, t, do_pot) |
| 1289 |
endif |
| 1290 |
|
| 1291 |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
| 1292 |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1293 |
pot(METALLIC_POT), f, do_pot) |
| 1294 |
endif |
| 1295 |
|
| 1296 |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
| 1297 |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1298 |
pot(VDW_POT), A, f, t, do_pot) |
| 1299 |
endif |
| 1300 |
|
| 1301 |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
| 1302 |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1303 |
pot(VDW_POT), A, f, t, do_pot) |
| 1304 |
endif |
| 1305 |
|
| 1306 |
if ( iand(iHash, SC_PAIR).ne.0 ) then |
| 1307 |
call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
| 1308 |
pot(METALLIC_POT), f, do_pot) |
| 1309 |
endif |
| 1310 |
|
| 1311 |
|
| 1312 |
|
| 1313 |
end subroutine do_pair |
| 1314 |
|
| 1315 |
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, & |
| 1316 |
do_pot, do_stress, eFrame, A, f, t, pot) |
| 1317 |
|
| 1318 |
real( kind = dp ) :: sw |
| 1319 |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
| 1320 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 1321 |
real (kind=dp), dimension(9,nLocal) :: A |
| 1322 |
real (kind=dp), dimension(3,nLocal) :: f |
| 1323 |
real (kind=dp), dimension(3,nLocal) :: t |
| 1324 |
|
| 1325 |
logical, intent(inout) :: do_pot, do_stress |
| 1326 |
integer, intent(in) :: i, j |
| 1327 |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq, rCut |
| 1328 |
real ( kind = dp ) :: r, rc |
| 1329 |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
| 1330 |
|
| 1331 |
integer :: me_i, me_j, iHash |
| 1332 |
|
| 1333 |
r = sqrt(rijsq) |
| 1334 |
|
| 1335 |
#ifdef IS_MPI |
| 1336 |
me_i = atid_row(i) |
| 1337 |
me_j = atid_col(j) |
| 1338 |
#else |
| 1339 |
me_i = atid(i) |
| 1340 |
me_j = atid(j) |
| 1341 |
#endif |
| 1342 |
|
| 1343 |
iHash = InteractionHash(me_i, me_j) |
| 1344 |
|
| 1345 |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
| 1346 |
call calc_EAM_prepair_rho(i, j, d, r, rijsq) |
| 1347 |
endif |
| 1348 |
|
| 1349 |
if ( iand(iHash, SC_PAIR).ne.0 ) then |
| 1350 |
call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut ) |
| 1351 |
endif |
| 1352 |
|
| 1353 |
end subroutine do_prepair |
| 1354 |
|
| 1355 |
|
| 1356 |
subroutine do_preforce(nlocal,pot) |
| 1357 |
integer :: nlocal |
| 1358 |
real( kind = dp ),dimension(LR_POT_TYPES) :: pot |
| 1359 |
|
| 1360 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1361 |
call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT)) |
| 1362 |
endif |
| 1363 |
if (FF_uses_SC .and. SIM_uses_SC) then |
| 1364 |
call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT)) |
| 1365 |
endif |
| 1366 |
|
| 1367 |
|
| 1368 |
end subroutine do_preforce |
| 1369 |
|
| 1370 |
|
| 1371 |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
| 1372 |
|
| 1373 |
real (kind = dp), dimension(3) :: q_i |
| 1374 |
real (kind = dp), dimension(3) :: q_j |
| 1375 |
real ( kind = dp ), intent(out) :: r_sq |
| 1376 |
real( kind = dp ) :: d(3), scaled(3) |
| 1377 |
integer i |
| 1378 |
|
| 1379 |
d(1:3) = q_j(1:3) - q_i(1:3) |
| 1380 |
|
| 1381 |
! Wrap back into periodic box if necessary |
| 1382 |
if ( SIM_uses_PBC ) then |
| 1383 |
|
| 1384 |
if( .not.boxIsOrthorhombic ) then |
| 1385 |
! calc the scaled coordinates. |
| 1386 |
|
| 1387 |
scaled = matmul(HmatInv, d) |
| 1388 |
|
| 1389 |
! wrap the scaled coordinates |
| 1390 |
|
| 1391 |
scaled = scaled - anint(scaled) |
| 1392 |
|
| 1393 |
|
| 1394 |
! calc the wrapped real coordinates from the wrapped scaled |
| 1395 |
! coordinates |
| 1396 |
|
| 1397 |
d = matmul(Hmat,scaled) |
| 1398 |
|
| 1399 |
else |
| 1400 |
! calc the scaled coordinates. |
| 1401 |
|
| 1402 |
do i = 1, 3 |
| 1403 |
scaled(i) = d(i) * HmatInv(i,i) |
| 1404 |
|
| 1405 |
! wrap the scaled coordinates |
| 1406 |
|
| 1407 |
scaled(i) = scaled(i) - anint(scaled(i)) |
| 1408 |
|
| 1409 |
! calc the wrapped real coordinates from the wrapped scaled |
| 1410 |
! coordinates |
| 1411 |
|
| 1412 |
d(i) = scaled(i)*Hmat(i,i) |
| 1413 |
enddo |
| 1414 |
endif |
| 1415 |
|
| 1416 |
endif |
| 1417 |
|
| 1418 |
r_sq = dot_product(d,d) |
| 1419 |
|
| 1420 |
end subroutine get_interatomic_vector |
| 1421 |
|
| 1422 |
subroutine zero_work_arrays() |
| 1423 |
|
| 1424 |
#ifdef IS_MPI |
| 1425 |
|
| 1426 |
q_Row = 0.0_dp |
| 1427 |
q_Col = 0.0_dp |
| 1428 |
|
| 1429 |
q_group_Row = 0.0_dp |
| 1430 |
q_group_Col = 0.0_dp |
| 1431 |
|
| 1432 |
eFrame_Row = 0.0_dp |
| 1433 |
eFrame_Col = 0.0_dp |
| 1434 |
|
| 1435 |
A_Row = 0.0_dp |
| 1436 |
A_Col = 0.0_dp |
| 1437 |
|
| 1438 |
f_Row = 0.0_dp |
| 1439 |
f_Col = 0.0_dp |
| 1440 |
f_Temp = 0.0_dp |
| 1441 |
|
| 1442 |
t_Row = 0.0_dp |
| 1443 |
t_Col = 0.0_dp |
| 1444 |
t_Temp = 0.0_dp |
| 1445 |
|
| 1446 |
pot_Row = 0.0_dp |
| 1447 |
pot_Col = 0.0_dp |
| 1448 |
pot_Temp = 0.0_dp |
| 1449 |
|
| 1450 |
#endif |
| 1451 |
|
| 1452 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1453 |
call clean_EAM() |
| 1454 |
endif |
| 1455 |
|
| 1456 |
tau_Temp = 0.0_dp |
| 1457 |
virial_Temp = 0.0_dp |
| 1458 |
end subroutine zero_work_arrays |
| 1459 |
|
| 1460 |
function skipThisPair(atom1, atom2) result(skip_it) |
| 1461 |
integer, intent(in) :: atom1 |
| 1462 |
integer, intent(in), optional :: atom2 |
| 1463 |
logical :: skip_it |
| 1464 |
integer :: unique_id_1, unique_id_2 |
| 1465 |
integer :: me_i,me_j |
| 1466 |
integer :: i |
| 1467 |
|
| 1468 |
skip_it = .false. |
| 1469 |
|
| 1470 |
!! there are a number of reasons to skip a pair or a particle |
| 1471 |
!! mostly we do this to exclude atoms who are involved in short |
| 1472 |
!! range interactions (bonds, bends, torsions), but we also need |
| 1473 |
!! to exclude some overcounted interactions that result from |
| 1474 |
!! the parallel decomposition |
| 1475 |
|
| 1476 |
#ifdef IS_MPI |
| 1477 |
!! in MPI, we have to look up the unique IDs for each atom |
| 1478 |
unique_id_1 = AtomRowToGlobal(atom1) |
| 1479 |
#else |
| 1480 |
!! in the normal loop, the atom numbers are unique |
| 1481 |
unique_id_1 = atom1 |
| 1482 |
#endif |
| 1483 |
|
| 1484 |
!! We were called with only one atom, so just check the global exclude |
| 1485 |
!! list for this atom |
| 1486 |
if (.not. present(atom2)) then |
| 1487 |
do i = 1, nExcludes_global |
| 1488 |
if (excludesGlobal(i) == unique_id_1) then |
| 1489 |
skip_it = .true. |
| 1490 |
return |
| 1491 |
end if |
| 1492 |
end do |
| 1493 |
return |
| 1494 |
end if |
| 1495 |
|
| 1496 |
#ifdef IS_MPI |
| 1497 |
unique_id_2 = AtomColToGlobal(atom2) |
| 1498 |
#else |
| 1499 |
unique_id_2 = atom2 |
| 1500 |
#endif |
| 1501 |
|
| 1502 |
#ifdef IS_MPI |
| 1503 |
!! this situation should only arise in MPI simulations |
| 1504 |
if (unique_id_1 == unique_id_2) then |
| 1505 |
skip_it = .true. |
| 1506 |
return |
| 1507 |
end if |
| 1508 |
|
| 1509 |
!! this prevents us from doing the pair on multiple processors |
| 1510 |
if (unique_id_1 < unique_id_2) then |
| 1511 |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
| 1512 |
skip_it = .true. |
| 1513 |
return |
| 1514 |
endif |
| 1515 |
else |
| 1516 |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
| 1517 |
skip_it = .true. |
| 1518 |
return |
| 1519 |
endif |
| 1520 |
endif |
| 1521 |
#endif |
| 1522 |
|
| 1523 |
!! the rest of these situations can happen in all simulations: |
| 1524 |
do i = 1, nExcludes_global |
| 1525 |
if ((excludesGlobal(i) == unique_id_1) .or. & |
| 1526 |
(excludesGlobal(i) == unique_id_2)) then |
| 1527 |
skip_it = .true. |
| 1528 |
return |
| 1529 |
endif |
| 1530 |
enddo |
| 1531 |
|
| 1532 |
do i = 1, nSkipsForAtom(atom1) |
| 1533 |
if (skipsForAtom(atom1, i) .eq. unique_id_2) then |
| 1534 |
skip_it = .true. |
| 1535 |
return |
| 1536 |
endif |
| 1537 |
end do |
| 1538 |
|
| 1539 |
return |
| 1540 |
end function skipThisPair |
| 1541 |
|
| 1542 |
function FF_UsesDirectionalAtoms() result(doesit) |
| 1543 |
logical :: doesit |
| 1544 |
doesit = FF_uses_DirectionalAtoms |
| 1545 |
end function FF_UsesDirectionalAtoms |
| 1546 |
|
| 1547 |
function FF_RequiresPrepairCalc() result(doesit) |
| 1548 |
logical :: doesit |
| 1549 |
doesit = FF_uses_EAM .or. FF_uses_SC & |
| 1550 |
.or. FF_uses_MEAM |
| 1551 |
end function FF_RequiresPrepairCalc |
| 1552 |
|
| 1553 |
#ifdef PROFILE |
| 1554 |
function getforcetime() result(totalforcetime) |
| 1555 |
real(kind=dp) :: totalforcetime |
| 1556 |
totalforcetime = forcetime |
| 1557 |
end function getforcetime |
| 1558 |
#endif |
| 1559 |
|
| 1560 |
!! This cleans componets of force arrays belonging only to fortran |
| 1561 |
|
| 1562 |
subroutine add_stress_tensor(dpair, fpair) |
| 1563 |
|
| 1564 |
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
| 1565 |
|
| 1566 |
! because the d vector is the rj - ri vector, and |
| 1567 |
! because fx, fy, fz are the force on atom i, we need a |
| 1568 |
! negative sign here: |
| 1569 |
|
| 1570 |
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
| 1571 |
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
| 1572 |
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
| 1573 |
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
| 1574 |
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
| 1575 |
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
| 1576 |
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
| 1577 |
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
| 1578 |
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
| 1579 |
|
| 1580 |
virial_Temp = virial_Temp + & |
| 1581 |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 1582 |
|
| 1583 |
end subroutine add_stress_tensor |
| 1584 |
|
| 1585 |
end module doForces |
