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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 1.14 2005-04-21 14:12:19 chrisfen Exp $, $Date: 2005-04-21 14:12:19 $, $Name: not supported by cvs2svn $, $Revision: 1.14 $ |
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|
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|
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module doForces |
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use force_globals |
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use simulation |
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use definitions |
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use atype_module |
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use switcheroo |
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use neighborLists |
58 |
use lj |
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use sticky |
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use electrostatic_module |
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use reaction_field |
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use gb_pair |
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use shapes |
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use vector_class |
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use eam |
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use status |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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|
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implicit none |
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PRIVATE |
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|
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#define __FORTRAN90 |
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#include "UseTheForce/fSwitchingFunction.h" |
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|
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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 :: FF_uses_DirectionalAtoms |
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logical, save :: FF_uses_LennardJones |
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logical, save :: FF_uses_Electrostatics |
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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_Quadrupoles |
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logical, save :: FF_uses_sticky |
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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_Quadrupoles |
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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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|
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public :: init_FF |
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public :: do_force_loop |
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public :: setRlistDF |
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|
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#ifdef PROFILE |
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public :: getforcetime |
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real, 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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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_Quadrupole = .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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|
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type(Properties), dimension(:),allocatable :: PropertyMap |
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|
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contains |
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|
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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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integer :: nAtypes |
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integer :: status |
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integer :: i |
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logical :: thisProperty |
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real (kind=DP) :: thisDPproperty |
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|
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status = 0 |
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|
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nAtypes = getSize(atypes) |
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|
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if (nAtypes == 0) then |
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status = -1 |
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return |
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end if |
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|
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if (.not. allocated(PropertyMap)) then |
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allocate(PropertyMap(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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|
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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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|
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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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|
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call getElementProperty(atypes, i, "is_Quadrupole", thisProperty) |
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PropertyMap(i)%is_Quadrupole = thisProperty |
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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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|
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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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|
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call getElementProperty(atypes, i, "is_Shape", thisProperty) |
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PropertyMap(i)%is_Shape = thisProperty |
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|
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call getElementProperty(atypes, i, "is_FLARB", thisProperty) |
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PropertyMap(i)%is_FLARB = thisProperty |
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end do |
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|
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havePropertyMap = .true. |
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|
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end subroutine createPropertyMap |
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|
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subroutine setSimVariables() |
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SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
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SIM_uses_LennardJones = SimUsesLennardJones() |
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SIM_uses_Electrostatics = SimUsesElectrostatics() |
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SIM_uses_Charges = SimUsesCharges() |
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SIM_uses_Dipoles = SimUsesDipoles() |
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SIM_uses_Sticky = SimUsesSticky() |
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SIM_uses_GayBerne = SimUsesGayBerne() |
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SIM_uses_EAM = SimUsesEAM() |
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SIM_uses_Shapes = SimUsesShapes() |
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SIM_uses_FLARB = SimUsesFLARB() |
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SIM_uses_RF = SimUsesRF() |
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SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
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SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
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SIM_uses_PBC = SimUsesPBC() |
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|
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haveSIMvariables = .true. |
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|
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return |
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end subroutine setSimVariables |
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|
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subroutine doReadyCheck(error) |
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integer, intent(out) :: error |
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|
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integer :: myStatus |
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|
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error = 0 |
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|
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if (.not. havePropertyMap) then |
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|
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myStatus = 0 |
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|
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call createPropertyMap(myStatus) |
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|
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if (myStatus .ne. 0) then |
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write(default_error, *) 'createPropertyMap failed in doForces!' |
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error = -1 |
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return |
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endif |
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endif |
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|
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if (.not. haveSIMvariables) then |
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call setSimVariables() |
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endif |
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|
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if (.not. haveRlist) then |
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write(default_error, *) 'rList has not been set in doForces!' |
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error = -1 |
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return |
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endif |
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|
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if (.not. haveNeighborList) then |
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write(default_error, *) 'neighbor list has not been initialized in doForces!' |
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error = -1 |
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return |
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end if |
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|
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if (.not. haveSaneForceField) then |
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write(default_error, *) 'Force Field is not sane in doForces!' |
276 |
error = -1 |
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return |
278 |
end if |
279 |
|
280 |
#ifdef IS_MPI |
281 |
if (.not. isMPISimSet()) then |
282 |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
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error = -1 |
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return |
285 |
endif |
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#endif |
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return |
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end subroutine doReadyCheck |
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|
290 |
|
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subroutine init_FF(use_RF_c, thisStat) |
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|
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logical, intent(in) :: use_RF_c |
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|
295 |
integer, intent(out) :: thisStat |
296 |
integer :: my_status, nMatches |
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integer, pointer :: MatchList(:) => null() |
298 |
real(kind=dp) :: rcut, rrf, rt, dielect |
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|
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!! assume things are copacetic, unless they aren't |
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thisStat = 0 |
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|
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!! Fortran's version of a cast: |
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FF_uses_RF = use_RF_c |
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|
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!! init_FF is called *after* all of the atom types have been |
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!! defined in atype_module using the new_atype subroutine. |
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!! |
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!! this will scan through the known atypes and figure out what |
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!! interactions are used by the force field. |
311 |
|
312 |
FF_uses_DirectionalAtoms = .false. |
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FF_uses_LennardJones = .false. |
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FF_uses_Electrostatics = .false. |
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FF_uses_Charges = .false. |
316 |
FF_uses_Dipoles = .false. |
317 |
FF_uses_Sticky = .false. |
318 |
FF_uses_GayBerne = .false. |
319 |
FF_uses_EAM = .false. |
320 |
FF_uses_Shapes = .false. |
321 |
FF_uses_FLARB = .false. |
322 |
|
323 |
call getMatchingElementList(atypes, "is_Directional", .true., & |
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nMatches, MatchList) |
325 |
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
326 |
|
327 |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
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nMatches, MatchList) |
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if (nMatches .gt. 0) FF_uses_LennardJones = .true. |
330 |
|
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call getMatchingElementList(atypes, "is_Electrostatic", .true., & |
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nMatches, MatchList) |
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if (nMatches .gt. 0) then |
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FF_uses_Electrostatics = .true. |
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endif |
336 |
|
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call getMatchingElementList(atypes, "is_Charge", .true., & |
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nMatches, MatchList) |
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if (nMatches .gt. 0) then |
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FF_uses_Charges = .true. |
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FF_uses_Electrostatics = .true. |
342 |
endif |
343 |
|
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call getMatchingElementList(atypes, "is_Dipole", .true., & |
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nMatches, MatchList) |
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if (nMatches .gt. 0) then |
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FF_uses_Dipoles = .true. |
348 |
FF_uses_Electrostatics = .true. |
349 |
FF_uses_DirectionalAtoms = .true. |
350 |
endif |
351 |
|
352 |
call getMatchingElementList(atypes, "is_Quadrupole", .true., & |
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nMatches, MatchList) |
354 |
if (nMatches .gt. 0) then |
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FF_uses_Quadrupoles = .true. |
356 |
FF_uses_Electrostatics = .true. |
357 |
FF_uses_DirectionalAtoms = .true. |
358 |
endif |
359 |
|
360 |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
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MatchList) |
362 |
if (nMatches .gt. 0) then |
363 |
FF_uses_Sticky = .true. |
364 |
FF_uses_DirectionalAtoms = .true. |
365 |
endif |
366 |
|
367 |
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
368 |
nMatches, MatchList) |
369 |
if (nMatches .gt. 0) then |
370 |
FF_uses_GayBerne = .true. |
371 |
FF_uses_DirectionalAtoms = .true. |
372 |
endif |
373 |
|
374 |
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
375 |
if (nMatches .gt. 0) FF_uses_EAM = .true. |
376 |
|
377 |
call getMatchingElementList(atypes, "is_Shape", .true., & |
378 |
nMatches, MatchList) |
379 |
if (nMatches .gt. 0) then |
380 |
FF_uses_Shapes = .true. |
381 |
FF_uses_DirectionalAtoms = .true. |
382 |
endif |
383 |
|
384 |
call getMatchingElementList(atypes, "is_FLARB", .true., & |
385 |
nMatches, MatchList) |
386 |
if (nMatches .gt. 0) FF_uses_FLARB = .true. |
387 |
|
388 |
!! Assume sanity (for the sake of argument) |
389 |
haveSaneForceField = .true. |
390 |
|
391 |
!! check to make sure the FF_uses_RF setting makes sense |
392 |
|
393 |
if (FF_uses_dipoles) then |
394 |
if (FF_uses_RF) then |
395 |
dielect = getDielect() |
396 |
call initialize_rf(dielect) |
397 |
endif |
398 |
else |
399 |
if (FF_uses_RF) then |
400 |
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
401 |
thisStat = -1 |
402 |
haveSaneForceField = .false. |
403 |
return |
404 |
endif |
405 |
endif |
406 |
|
407 |
!sticky module does not contain check_sticky_FF anymore |
408 |
!if (FF_uses_sticky) then |
409 |
! call check_sticky_FF(my_status) |
410 |
! if (my_status /= 0) then |
411 |
! thisStat = -1 |
412 |
! haveSaneForceField = .false. |
413 |
! return |
414 |
! end if |
415 |
!endif |
416 |
|
417 |
if (FF_uses_EAM) then |
418 |
call init_EAM_FF(my_status) |
419 |
if (my_status /= 0) then |
420 |
write(default_error, *) "init_EAM_FF returned a bad status" |
421 |
thisStat = -1 |
422 |
haveSaneForceField = .false. |
423 |
return |
424 |
end if |
425 |
endif |
426 |
|
427 |
if (FF_uses_GayBerne) then |
428 |
call check_gb_pair_FF(my_status) |
429 |
if (my_status .ne. 0) then |
430 |
thisStat = -1 |
431 |
haveSaneForceField = .false. |
432 |
return |
433 |
endif |
434 |
endif |
435 |
|
436 |
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
437 |
endif |
438 |
|
439 |
if (.not. haveNeighborList) then |
440 |
!! Create neighbor lists |
441 |
call expandNeighborList(nLocal, my_status) |
442 |
if (my_Status /= 0) then |
443 |
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
444 |
thisStat = -1 |
445 |
return |
446 |
endif |
447 |
haveNeighborList = .true. |
448 |
endif |
449 |
|
450 |
end subroutine init_FF |
451 |
|
452 |
|
453 |
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
454 |
!-------------------------------------------------------------> |
455 |
subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, & |
456 |
do_pot_c, do_stress_c, error) |
457 |
!! Position array provided by C, dimensioned by getNlocal |
458 |
real ( kind = dp ), dimension(3, nLocal) :: q |
459 |
!! molecular center-of-mass position array |
460 |
real ( kind = dp ), dimension(3, nGroups) :: q_group |
461 |
!! Rotation Matrix for each long range particle in simulation. |
462 |
real( kind = dp), dimension(9, nLocal) :: A |
463 |
!! Unit vectors for dipoles (lab frame) |
464 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
465 |
!! Force array provided by C, dimensioned by getNlocal |
466 |
real ( kind = dp ), dimension(3,nLocal) :: f |
467 |
!! Torsion array provided by C, dimensioned by getNlocal |
468 |
real( kind = dp ), dimension(3,nLocal) :: t |
469 |
|
470 |
!! Stress Tensor |
471 |
real( kind = dp), dimension(9) :: tau |
472 |
real ( kind = dp ) :: pot |
473 |
logical ( kind = 2) :: do_pot_c, do_stress_c |
474 |
logical :: do_pot |
475 |
logical :: do_stress |
476 |
logical :: in_switching_region |
477 |
#ifdef IS_MPI |
478 |
real( kind = DP ) :: pot_local |
479 |
integer :: nAtomsInRow |
480 |
integer :: nAtomsInCol |
481 |
integer :: nprocs |
482 |
integer :: nGroupsInRow |
483 |
integer :: nGroupsInCol |
484 |
#endif |
485 |
integer :: natoms |
486 |
logical :: update_nlist |
487 |
integer :: i, j, jstart, jend, jnab |
488 |
integer :: istart, iend |
489 |
integer :: ia, jb, atom1, atom2 |
490 |
integer :: nlist |
491 |
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij |
492 |
real( kind = DP ) :: sw, dswdr, swderiv, mf |
493 |
real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij |
494 |
real(kind=dp) :: rfpot, mu_i, virial |
495 |
integer :: me_i, me_j, n_in_i, n_in_j |
496 |
logical :: is_dp_i |
497 |
integer :: neighborListSize |
498 |
integer :: listerror, error |
499 |
integer :: localError |
500 |
integer :: propPack_i, propPack_j |
501 |
integer :: loopStart, loopEnd, loop |
502 |
|
503 |
real(kind=dp) :: listSkin = 1.0 |
504 |
|
505 |
!! initialize local variables |
506 |
|
507 |
#ifdef IS_MPI |
508 |
pot_local = 0.0_dp |
509 |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
510 |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
511 |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
512 |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
513 |
#else |
514 |
natoms = nlocal |
515 |
#endif |
516 |
|
517 |
call doReadyCheck(localError) |
518 |
if ( localError .ne. 0 ) then |
519 |
call handleError("do_force_loop", "Not Initialized") |
520 |
error = -1 |
521 |
return |
522 |
end if |
523 |
call zero_work_arrays() |
524 |
|
525 |
do_pot = do_pot_c |
526 |
do_stress = do_stress_c |
527 |
|
528 |
! Gather all information needed by all force loops: |
529 |
|
530 |
#ifdef IS_MPI |
531 |
|
532 |
call gather(q, q_Row, plan_atom_row_3d) |
533 |
call gather(q, q_Col, plan_atom_col_3d) |
534 |
|
535 |
call gather(q_group, q_group_Row, plan_group_row_3d) |
536 |
call gather(q_group, q_group_Col, plan_group_col_3d) |
537 |
|
538 |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
539 |
call gather(eFrame, eFrame_Row, plan_atom_row_rotation) |
540 |
call gather(eFrame, eFrame_Col, plan_atom_col_rotation) |
541 |
|
542 |
call gather(A, A_Row, plan_atom_row_rotation) |
543 |
call gather(A, A_Col, plan_atom_col_rotation) |
544 |
endif |
545 |
|
546 |
#endif |
547 |
|
548 |
!! Begin force loop timing: |
549 |
#ifdef PROFILE |
550 |
call cpu_time(forceTimeInitial) |
551 |
nloops = nloops + 1 |
552 |
#endif |
553 |
|
554 |
loopEnd = PAIR_LOOP |
555 |
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
556 |
loopStart = PREPAIR_LOOP |
557 |
else |
558 |
loopStart = PAIR_LOOP |
559 |
endif |
560 |
|
561 |
do loop = loopStart, loopEnd |
562 |
|
563 |
! See if we need to update neighbor lists |
564 |
! (but only on the first time through): |
565 |
if (loop .eq. loopStart) then |
566 |
#ifdef IS_MPI |
567 |
call checkNeighborList(nGroupsInRow, q_group_row, listSkin, & |
568 |
update_nlist) |
569 |
#else |
570 |
call checkNeighborList(nGroups, q_group, listSkin, & |
571 |
update_nlist) |
572 |
#endif |
573 |
endif |
574 |
|
575 |
if (update_nlist) then |
576 |
!! save current configuration and construct neighbor list |
577 |
#ifdef IS_MPI |
578 |
call saveNeighborList(nGroupsInRow, q_group_row) |
579 |
#else |
580 |
call saveNeighborList(nGroups, q_group) |
581 |
#endif |
582 |
neighborListSize = size(list) |
583 |
nlist = 0 |
584 |
endif |
585 |
|
586 |
istart = 1 |
587 |
#ifdef IS_MPI |
588 |
iend = nGroupsInRow |
589 |
#else |
590 |
iend = nGroups - 1 |
591 |
#endif |
592 |
outer: do i = istart, iend |
593 |
|
594 |
if (update_nlist) point(i) = nlist + 1 |
595 |
|
596 |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
597 |
|
598 |
if (update_nlist) then |
599 |
#ifdef IS_MPI |
600 |
jstart = 1 |
601 |
jend = nGroupsInCol |
602 |
#else |
603 |
jstart = i+1 |
604 |
jend = nGroups |
605 |
#endif |
606 |
else |
607 |
jstart = point(i) |
608 |
jend = point(i+1) - 1 |
609 |
! make sure group i has neighbors |
610 |
if (jstart .gt. jend) cycle outer |
611 |
endif |
612 |
|
613 |
do jnab = jstart, jend |
614 |
if (update_nlist) then |
615 |
j = jnab |
616 |
else |
617 |
j = list(jnab) |
618 |
endif |
619 |
|
620 |
#ifdef IS_MPI |
621 |
call get_interatomic_vector(q_group_Row(:,i), & |
622 |
q_group_Col(:,j), d_grp, rgrpsq) |
623 |
#else |
624 |
call get_interatomic_vector(q_group(:,i), & |
625 |
q_group(:,j), d_grp, rgrpsq) |
626 |
#endif |
627 |
|
628 |
if (rgrpsq < rlistsq) then |
629 |
if (update_nlist) then |
630 |
nlist = nlist + 1 |
631 |
|
632 |
if (nlist > neighborListSize) then |
633 |
#ifdef IS_MPI |
634 |
call expandNeighborList(nGroupsInRow, listerror) |
635 |
#else |
636 |
call expandNeighborList(nGroups, listerror) |
637 |
#endif |
638 |
if (listerror /= 0) then |
639 |
error = -1 |
640 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
641 |
return |
642 |
end if |
643 |
neighborListSize = size(list) |
644 |
endif |
645 |
|
646 |
list(nlist) = j |
647 |
endif |
648 |
|
649 |
if (loop .eq. PAIR_LOOP) then |
650 |
vij = 0.0d0 |
651 |
fij(1:3) = 0.0d0 |
652 |
endif |
653 |
|
654 |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
655 |
in_switching_region) |
656 |
|
657 |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
658 |
|
659 |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
660 |
|
661 |
atom1 = groupListRow(ia) |
662 |
|
663 |
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
664 |
|
665 |
atom2 = groupListCol(jb) |
666 |
|
667 |
if (skipThisPair(atom1, atom2)) cycle inner |
668 |
|
669 |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
670 |
d_atm(1:3) = d_grp(1:3) |
671 |
ratmsq = rgrpsq |
672 |
else |
673 |
#ifdef IS_MPI |
674 |
call get_interatomic_vector(q_Row(:,atom1), & |
675 |
q_Col(:,atom2), d_atm, ratmsq) |
676 |
#else |
677 |
call get_interatomic_vector(q(:,atom1), & |
678 |
q(:,atom2), d_atm, ratmsq) |
679 |
#endif |
680 |
endif |
681 |
|
682 |
if (loop .eq. PREPAIR_LOOP) then |
683 |
#ifdef IS_MPI |
684 |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
685 |
rgrpsq, d_grp, do_pot, do_stress, & |
686 |
eFrame, A, f, t, pot_local) |
687 |
#else |
688 |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
689 |
rgrpsq, d_grp, do_pot, do_stress, & |
690 |
eFrame, A, f, t, pot) |
691 |
#endif |
692 |
else |
693 |
#ifdef IS_MPI |
694 |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
695 |
do_pot, & |
696 |
eFrame, A, f, t, pot_local, vpair, fpair) |
697 |
#else |
698 |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
699 |
do_pot, & |
700 |
eFrame, A, f, t, pot, vpair, fpair) |
701 |
#endif |
702 |
|
703 |
vij = vij + vpair |
704 |
fij(1:3) = fij(1:3) + fpair(1:3) |
705 |
endif |
706 |
enddo inner |
707 |
enddo |
708 |
|
709 |
if (loop .eq. PAIR_LOOP) then |
710 |
if (in_switching_region) then |
711 |
swderiv = vij*dswdr/rgrp |
712 |
fij(1) = fij(1) + swderiv*d_grp(1) |
713 |
fij(2) = fij(2) + swderiv*d_grp(2) |
714 |
fij(3) = fij(3) + swderiv*d_grp(3) |
715 |
|
716 |
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
717 |
atom1=groupListRow(ia) |
718 |
mf = mfactRow(atom1) |
719 |
#ifdef IS_MPI |
720 |
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
721 |
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
722 |
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
723 |
#else |
724 |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
725 |
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
726 |
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
727 |
#endif |
728 |
enddo |
729 |
|
730 |
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
731 |
atom2=groupListCol(jb) |
732 |
mf = mfactCol(atom2) |
733 |
#ifdef IS_MPI |
734 |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
735 |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
736 |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
737 |
#else |
738 |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
739 |
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
740 |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
741 |
#endif |
742 |
enddo |
743 |
endif |
744 |
|
745 |
if (do_stress) call add_stress_tensor(d_grp, fij) |
746 |
endif |
747 |
end if |
748 |
enddo |
749 |
enddo outer |
750 |
|
751 |
if (update_nlist) then |
752 |
#ifdef IS_MPI |
753 |
point(nGroupsInRow + 1) = nlist + 1 |
754 |
#else |
755 |
point(nGroups) = nlist + 1 |
756 |
#endif |
757 |
if (loop .eq. PREPAIR_LOOP) then |
758 |
! we just did the neighbor list update on the first |
759 |
! pass, so we don't need to do it |
760 |
! again on the second pass |
761 |
update_nlist = .false. |
762 |
endif |
763 |
endif |
764 |
|
765 |
if (loop .eq. PREPAIR_LOOP) then |
766 |
call do_preforce(nlocal, pot) |
767 |
endif |
768 |
|
769 |
enddo |
770 |
|
771 |
!! Do timing |
772 |
#ifdef PROFILE |
773 |
call cpu_time(forceTimeFinal) |
774 |
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
775 |
#endif |
776 |
|
777 |
#ifdef IS_MPI |
778 |
!!distribute forces |
779 |
|
780 |
f_temp = 0.0_dp |
781 |
call scatter(f_Row,f_temp,plan_atom_row_3d) |
782 |
do i = 1,nlocal |
783 |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
784 |
end do |
785 |
|
786 |
f_temp = 0.0_dp |
787 |
call scatter(f_Col,f_temp,plan_atom_col_3d) |
788 |
do i = 1,nlocal |
789 |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
790 |
end do |
791 |
|
792 |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
793 |
t_temp = 0.0_dp |
794 |
call scatter(t_Row,t_temp,plan_atom_row_3d) |
795 |
do i = 1,nlocal |
796 |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
797 |
end do |
798 |
t_temp = 0.0_dp |
799 |
call scatter(t_Col,t_temp,plan_atom_col_3d) |
800 |
|
801 |
do i = 1,nlocal |
802 |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
803 |
end do |
804 |
endif |
805 |
|
806 |
if (do_pot) then |
807 |
! scatter/gather pot_row into the members of my column |
808 |
call scatter(pot_Row, pot_Temp, plan_atom_row) |
809 |
|
810 |
! scatter/gather pot_local into all other procs |
811 |
! add resultant to get total pot |
812 |
do i = 1, nlocal |
813 |
pot_local = pot_local + pot_Temp(i) |
814 |
enddo |
815 |
|
816 |
pot_Temp = 0.0_DP |
817 |
|
818 |
call scatter(pot_Col, pot_Temp, plan_atom_col) |
819 |
do i = 1, nlocal |
820 |
pot_local = pot_local + pot_Temp(i) |
821 |
enddo |
822 |
|
823 |
endif |
824 |
#endif |
825 |
|
826 |
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
827 |
|
828 |
if (FF_uses_RF .and. SIM_uses_RF) then |
829 |
|
830 |
#ifdef IS_MPI |
831 |
call scatter(rf_Row,rf,plan_atom_row_3d) |
832 |
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
833 |
do i = 1,nlocal |
834 |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
835 |
end do |
836 |
#endif |
837 |
|
838 |
do i = 1, nLocal |
839 |
|
840 |
rfpot = 0.0_DP |
841 |
#ifdef IS_MPI |
842 |
me_i = atid_row(i) |
843 |
#else |
844 |
me_i = atid(i) |
845 |
#endif |
846 |
|
847 |
if (PropertyMap(me_i)%is_Dipole) then |
848 |
|
849 |
mu_i = getDipoleMoment(me_i) |
850 |
|
851 |
!! The reaction field needs to include a self contribution |
852 |
!! to the field: |
853 |
call accumulate_self_rf(i, mu_i, eFrame) |
854 |
!! Get the reaction field contribution to the |
855 |
!! potential and torques: |
856 |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
857 |
#ifdef IS_MPI |
858 |
pot_local = pot_local + rfpot |
859 |
#else |
860 |
pot = pot + rfpot |
861 |
|
862 |
#endif |
863 |
endif |
864 |
enddo |
865 |
endif |
866 |
endif |
867 |
|
868 |
|
869 |
#ifdef IS_MPI |
870 |
|
871 |
if (do_pot) then |
872 |
pot = pot + pot_local |
873 |
!! we assume the c code will do the allreduce to get the total potential |
874 |
!! we could do it right here if we needed to... |
875 |
endif |
876 |
|
877 |
if (do_stress) then |
878 |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
879 |
mpi_comm_world,mpi_err) |
880 |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
881 |
mpi_comm_world,mpi_err) |
882 |
endif |
883 |
|
884 |
#else |
885 |
|
886 |
if (do_stress) then |
887 |
tau = tau_Temp |
888 |
virial = virial_Temp |
889 |
endif |
890 |
|
891 |
#endif |
892 |
|
893 |
end subroutine do_force_loop |
894 |
|
895 |
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
896 |
eFrame, A, f, t, pot, vpair, fpair) |
897 |
|
898 |
real( kind = dp ) :: pot, vpair, sw |
899 |
real( kind = dp ), dimension(3) :: fpair |
900 |
real( kind = dp ), dimension(nLocal) :: mfact |
901 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
902 |
real( kind = dp ), dimension(9,nLocal) :: A |
903 |
real( kind = dp ), dimension(3,nLocal) :: f |
904 |
real( kind = dp ), dimension(3,nLocal) :: t |
905 |
|
906 |
logical, intent(inout) :: do_pot |
907 |
integer, intent(in) :: i, j |
908 |
real ( kind = dp ), intent(inout) :: rijsq |
909 |
real ( kind = dp ) :: r |
910 |
real ( kind = dp ), intent(inout) :: d(3) |
911 |
integer :: me_i, me_j |
912 |
|
913 |
r = sqrt(rijsq) |
914 |
vpair = 0.0d0 |
915 |
fpair(1:3) = 0.0d0 |
916 |
|
917 |
#ifdef IS_MPI |
918 |
me_i = atid_row(i) |
919 |
me_j = atid_col(j) |
920 |
#else |
921 |
me_i = atid(i) |
922 |
me_j = atid(j) |
923 |
#endif |
924 |
|
925 |
! write(*,*) i, j, me_i, me_j |
926 |
|
927 |
if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then |
928 |
|
929 |
if ( PropertyMap(me_i)%is_LennardJones .and. & |
930 |
PropertyMap(me_j)%is_LennardJones ) then |
931 |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
932 |
endif |
933 |
|
934 |
endif |
935 |
|
936 |
if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then |
937 |
|
938 |
if (PropertyMap(me_i)%is_Electrostatic .and. & |
939 |
PropertyMap(me_j)%is_Electrostatic) then |
940 |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
941 |
pot, eFrame, f, t, do_pot) |
942 |
endif |
943 |
|
944 |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
945 |
if ( PropertyMap(me_i)%is_Dipole .and. & |
946 |
PropertyMap(me_j)%is_Dipole) then |
947 |
if (FF_uses_RF .and. SIM_uses_RF) then |
948 |
call accumulate_rf(i, j, r, eFrame, sw) |
949 |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
950 |
endif |
951 |
endif |
952 |
endif |
953 |
endif |
954 |
|
955 |
|
956 |
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
957 |
|
958 |
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
959 |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
960 |
pot, A, f, t, do_pot) |
961 |
endif |
962 |
|
963 |
endif |
964 |
|
965 |
|
966 |
if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then |
967 |
|
968 |
if ( PropertyMap(me_i)%is_GayBerne .and. & |
969 |
PropertyMap(me_j)%is_GayBerne) then |
970 |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
971 |
pot, A, f, t, do_pot) |
972 |
endif |
973 |
|
974 |
endif |
975 |
|
976 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
977 |
|
978 |
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
979 |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
980 |
do_pot) |
981 |
endif |
982 |
|
983 |
endif |
984 |
|
985 |
|
986 |
! write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape |
987 |
|
988 |
if (FF_uses_Shapes .and. SIM_uses_Shapes) then |
989 |
if ( PropertyMap(me_i)%is_Shape .and. & |
990 |
PropertyMap(me_j)%is_Shape ) then |
991 |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
992 |
pot, A, f, t, do_pot) |
993 |
endif |
994 |
if ( (PropertyMap(me_i)%is_Shape .and. & |
995 |
PropertyMap(me_j)%is_LennardJones) .or. & |
996 |
(PropertyMap(me_i)%is_LennardJones .and. & |
997 |
PropertyMap(me_j)%is_Shape) ) then |
998 |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
999 |
pot, A, f, t, do_pot) |
1000 |
endif |
1001 |
endif |
1002 |
|
1003 |
end subroutine do_pair |
1004 |
|
1005 |
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
1006 |
do_pot, do_stress, eFrame, A, f, t, pot) |
1007 |
|
1008 |
real( kind = dp ) :: pot, sw |
1009 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1010 |
real (kind=dp), dimension(9,nLocal) :: A |
1011 |
real (kind=dp), dimension(3,nLocal) :: f |
1012 |
real (kind=dp), dimension(3,nLocal) :: t |
1013 |
|
1014 |
logical, intent(inout) :: do_pot, do_stress |
1015 |
integer, intent(in) :: i, j |
1016 |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
1017 |
real ( kind = dp ) :: r, rc |
1018 |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1019 |
|
1020 |
logical :: is_EAM_i, is_EAM_j |
1021 |
|
1022 |
integer :: me_i, me_j |
1023 |
|
1024 |
|
1025 |
r = sqrt(rijsq) |
1026 |
if (SIM_uses_molecular_cutoffs) then |
1027 |
rc = sqrt(rcijsq) |
1028 |
else |
1029 |
rc = r |
1030 |
endif |
1031 |
|
1032 |
|
1033 |
#ifdef IS_MPI |
1034 |
me_i = atid_row(i) |
1035 |
me_j = atid_col(j) |
1036 |
#else |
1037 |
me_i = atid(i) |
1038 |
me_j = atid(j) |
1039 |
#endif |
1040 |
|
1041 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1042 |
|
1043 |
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
1044 |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1045 |
|
1046 |
endif |
1047 |
|
1048 |
end subroutine do_prepair |
1049 |
|
1050 |
|
1051 |
subroutine do_preforce(nlocal,pot) |
1052 |
integer :: nlocal |
1053 |
real( kind = dp ) :: pot |
1054 |
|
1055 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1056 |
call calc_EAM_preforce_Frho(nlocal,pot) |
1057 |
endif |
1058 |
|
1059 |
|
1060 |
end subroutine do_preforce |
1061 |
|
1062 |
|
1063 |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
1064 |
|
1065 |
real (kind = dp), dimension(3) :: q_i |
1066 |
real (kind = dp), dimension(3) :: q_j |
1067 |
real ( kind = dp ), intent(out) :: r_sq |
1068 |
real( kind = dp ) :: d(3), scaled(3) |
1069 |
integer i |
1070 |
|
1071 |
d(1:3) = q_j(1:3) - q_i(1:3) |
1072 |
|
1073 |
! Wrap back into periodic box if necessary |
1074 |
if ( SIM_uses_PBC ) then |
1075 |
|
1076 |
if( .not.boxIsOrthorhombic ) then |
1077 |
! calc the scaled coordinates. |
1078 |
|
1079 |
scaled = matmul(HmatInv, d) |
1080 |
|
1081 |
! wrap the scaled coordinates |
1082 |
|
1083 |
scaled = scaled - anint(scaled) |
1084 |
|
1085 |
|
1086 |
! calc the wrapped real coordinates from the wrapped scaled |
1087 |
! coordinates |
1088 |
|
1089 |
d = matmul(Hmat,scaled) |
1090 |
|
1091 |
else |
1092 |
! calc the scaled coordinates. |
1093 |
|
1094 |
do i = 1, 3 |
1095 |
scaled(i) = d(i) * HmatInv(i,i) |
1096 |
|
1097 |
! wrap the scaled coordinates |
1098 |
|
1099 |
scaled(i) = scaled(i) - anint(scaled(i)) |
1100 |
|
1101 |
! calc the wrapped real coordinates from the wrapped scaled |
1102 |
! coordinates |
1103 |
|
1104 |
d(i) = scaled(i)*Hmat(i,i) |
1105 |
enddo |
1106 |
endif |
1107 |
|
1108 |
endif |
1109 |
|
1110 |
r_sq = dot_product(d,d) |
1111 |
|
1112 |
end subroutine get_interatomic_vector |
1113 |
|
1114 |
subroutine zero_work_arrays() |
1115 |
|
1116 |
#ifdef IS_MPI |
1117 |
|
1118 |
q_Row = 0.0_dp |
1119 |
q_Col = 0.0_dp |
1120 |
|
1121 |
q_group_Row = 0.0_dp |
1122 |
q_group_Col = 0.0_dp |
1123 |
|
1124 |
eFrame_Row = 0.0_dp |
1125 |
eFrame_Col = 0.0_dp |
1126 |
|
1127 |
A_Row = 0.0_dp |
1128 |
A_Col = 0.0_dp |
1129 |
|
1130 |
f_Row = 0.0_dp |
1131 |
f_Col = 0.0_dp |
1132 |
f_Temp = 0.0_dp |
1133 |
|
1134 |
t_Row = 0.0_dp |
1135 |
t_Col = 0.0_dp |
1136 |
t_Temp = 0.0_dp |
1137 |
|
1138 |
pot_Row = 0.0_dp |
1139 |
pot_Col = 0.0_dp |
1140 |
pot_Temp = 0.0_dp |
1141 |
|
1142 |
rf_Row = 0.0_dp |
1143 |
rf_Col = 0.0_dp |
1144 |
rf_Temp = 0.0_dp |
1145 |
|
1146 |
#endif |
1147 |
|
1148 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1149 |
call clean_EAM() |
1150 |
endif |
1151 |
|
1152 |
rf = 0.0_dp |
1153 |
tau_Temp = 0.0_dp |
1154 |
virial_Temp = 0.0_dp |
1155 |
end subroutine zero_work_arrays |
1156 |
|
1157 |
function skipThisPair(atom1, atom2) result(skip_it) |
1158 |
integer, intent(in) :: atom1 |
1159 |
integer, intent(in), optional :: atom2 |
1160 |
logical :: skip_it |
1161 |
integer :: unique_id_1, unique_id_2 |
1162 |
integer :: me_i,me_j |
1163 |
integer :: i |
1164 |
|
1165 |
skip_it = .false. |
1166 |
|
1167 |
!! there are a number of reasons to skip a pair or a particle |
1168 |
!! mostly we do this to exclude atoms who are involved in short |
1169 |
!! range interactions (bonds, bends, torsions), but we also need |
1170 |
!! to exclude some overcounted interactions that result from |
1171 |
!! the parallel decomposition |
1172 |
|
1173 |
#ifdef IS_MPI |
1174 |
!! in MPI, we have to look up the unique IDs for each atom |
1175 |
unique_id_1 = AtomRowToGlobal(atom1) |
1176 |
#else |
1177 |
!! in the normal loop, the atom numbers are unique |
1178 |
unique_id_1 = atom1 |
1179 |
#endif |
1180 |
|
1181 |
!! We were called with only one atom, so just check the global exclude |
1182 |
!! list for this atom |
1183 |
if (.not. present(atom2)) then |
1184 |
do i = 1, nExcludes_global |
1185 |
if (excludesGlobal(i) == unique_id_1) then |
1186 |
skip_it = .true. |
1187 |
return |
1188 |
end if |
1189 |
end do |
1190 |
return |
1191 |
end if |
1192 |
|
1193 |
#ifdef IS_MPI |
1194 |
unique_id_2 = AtomColToGlobal(atom2) |
1195 |
#else |
1196 |
unique_id_2 = atom2 |
1197 |
#endif |
1198 |
|
1199 |
#ifdef IS_MPI |
1200 |
!! this situation should only arise in MPI simulations |
1201 |
if (unique_id_1 == unique_id_2) then |
1202 |
skip_it = .true. |
1203 |
return |
1204 |
end if |
1205 |
|
1206 |
!! this prevents us from doing the pair on multiple processors |
1207 |
if (unique_id_1 < unique_id_2) then |
1208 |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1209 |
skip_it = .true. |
1210 |
return |
1211 |
endif |
1212 |
else |
1213 |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1214 |
skip_it = .true. |
1215 |
return |
1216 |
endif |
1217 |
endif |
1218 |
#endif |
1219 |
|
1220 |
!! the rest of these situations can happen in all simulations: |
1221 |
do i = 1, nExcludes_global |
1222 |
if ((excludesGlobal(i) == unique_id_1) .or. & |
1223 |
(excludesGlobal(i) == unique_id_2)) then |
1224 |
skip_it = .true. |
1225 |
return |
1226 |
endif |
1227 |
enddo |
1228 |
|
1229 |
do i = 1, nSkipsForAtom(atom1) |
1230 |
if (skipsForAtom(atom1, i) .eq. unique_id_2) then |
1231 |
skip_it = .true. |
1232 |
return |
1233 |
endif |
1234 |
end do |
1235 |
|
1236 |
return |
1237 |
end function skipThisPair |
1238 |
|
1239 |
function FF_UsesDirectionalAtoms() result(doesit) |
1240 |
logical :: doesit |
1241 |
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
1242 |
FF_uses_Quadrupoles .or. FF_uses_Sticky .or. & |
1243 |
FF_uses_GayBerne .or. FF_uses_Shapes |
1244 |
end function FF_UsesDirectionalAtoms |
1245 |
|
1246 |
function FF_RequiresPrepairCalc() result(doesit) |
1247 |
logical :: doesit |
1248 |
doesit = FF_uses_EAM |
1249 |
end function FF_RequiresPrepairCalc |
1250 |
|
1251 |
function FF_RequiresPostpairCalc() result(doesit) |
1252 |
logical :: doesit |
1253 |
doesit = FF_uses_RF |
1254 |
end function FF_RequiresPostpairCalc |
1255 |
|
1256 |
#ifdef PROFILE |
1257 |
function getforcetime() result(totalforcetime) |
1258 |
real(kind=dp) :: totalforcetime |
1259 |
totalforcetime = forcetime |
1260 |
end function getforcetime |
1261 |
#endif |
1262 |
|
1263 |
!! This cleans componets of force arrays belonging only to fortran |
1264 |
|
1265 |
subroutine add_stress_tensor(dpair, fpair) |
1266 |
|
1267 |
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
1268 |
|
1269 |
! because the d vector is the rj - ri vector, and |
1270 |
! because fx, fy, fz are the force on atom i, we need a |
1271 |
! negative sign here: |
1272 |
|
1273 |
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
1274 |
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
1275 |
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
1276 |
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
1277 |
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
1278 |
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
1279 |
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
1280 |
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
1281 |
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
1282 |
|
1283 |
virial_Temp = virial_Temp + & |
1284 |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
1285 |
|
1286 |
end subroutine add_stress_tensor |
1287 |
|
1288 |
end module doForces |