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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 1.38 2005-09-07 20:46:39 gezelter Exp $, $Date: 2005-09-07 20:46:39 $, $Name: not supported by cvs2svn $, $Revision: 1.38 $ |
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> |
!! @version $Id: doForces.F90,v 1.62 2005-10-23 21:08:02 chrisfen Exp $, $Date: 2005-10-23 21:08:02 $, $Name: not supported by cvs2svn $, $Revision: 1.62 $ |
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module doForces |
| 58 |
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use lj |
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use sticky |
| 60 |
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use electrostatic_module |
| 61 |
< |
use reaction_field |
| 62 |
< |
use gb_pair |
| 61 |
> |
use gayberne |
| 62 |
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use shapes |
| 63 |
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use vector_class |
| 64 |
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use eam |
| 74 |
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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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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
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logical, save :: haveSaneForceField = .false. |
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logical, save :: haveInteractionHash = .false. |
| 87 |
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logical, save :: haveGtypeCutoffMap = .false. |
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+ |
logical, save :: haveDefaultCutoffs = .false. |
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logical, save :: haveRlist = .false. |
| 90 |
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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 |
| 94 |
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logical, save :: FF_uses_EAM |
| 94 |
– |
logical, save :: FF_uses_RF |
| 95 |
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|
| 96 |
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logical, save :: SIM_uses_DirectionalAtoms |
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logical, save :: SIM_uses_EAM |
| 98 |
– |
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 |
| 101 |
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|
| 102 |
< |
integer, save :: corrMethod |
| 102 |
> |
integer, save :: electrostaticSummationMethod |
| 103 |
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|
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public :: init_FF |
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public :: setDefaultCutoffs |
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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 |
| 126 |
< |
real(kind=dp), dimension(:), allocatable :: groupMaxCutoff |
| 127 |
< |
integer, dimension(:), allocatable :: groupToGtype |
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< |
real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff |
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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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|
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integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
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real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
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+ |
real(kind=dp),save :: listSkin |
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|
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contains |
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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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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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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, nGroupTypes |
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< |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
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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, skin |
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real(kind=dp) :: biggestAtypeCutoff |
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|
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stat = 0 |
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return |
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endif |
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endif |
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< |
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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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< |
|
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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_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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< |
atypeMaxCutoff(i) = 0.0_dp |
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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 |
| 319 |
< |
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 |
| 323 |
< |
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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> |
|
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> |
if (haveDefaultCutoffs) then |
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> |
atypeMaxCutoff(i) = defaultRcut |
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> |
else |
| 310 |
> |
if (i_is_LJ) then |
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> |
thisRcut = getSigma(i) * 2.5_dp |
| 312 |
> |
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 |
| 318 |
> |
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 |
| 322 |
> |
if (i_is_StickyP) then |
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> |
thisRcut = getStickyPowerCut(i) |
| 324 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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> |
endif |
| 326 |
> |
if (i_is_GB) then |
| 327 |
> |
thisRcut = getGayBerneCut(i) |
| 328 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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> |
endif |
| 330 |
> |
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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– |
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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|
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+ |
|
| 341 |
|
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
| 342 |
|
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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< |
nGroupTypes = 0 |
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> |
|
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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 |
| 356 |
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iend = nGroups |
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+ |
jend = nGroups |
| 358 |
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#endif |
| 359 |
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|
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!! allocate the groupToGtype and gtypeMaxCutoff here. |
| 361 |
< |
if(.not.allocated(groupToGtype)) then |
| 362 |
< |
allocate(groupToGtype(iend)) |
| 363 |
< |
allocate(groupMaxCutoff(iend)) |
| 364 |
< |
allocate(gtypeMaxCutoff(iend)) |
| 361 |
> |
if(.not.allocated(groupToGtypeRow)) then |
| 362 |
> |
! allocate(groupToGtype(iend)) |
| 363 |
> |
allocate(groupToGtypeRow(iend)) |
| 364 |
> |
else |
| 365 |
> |
deallocate(groupToGtypeRow) |
| 366 |
> |
allocate(groupToGtypeRow(iend)) |
| 367 |
|
endif |
| 368 |
+ |
if(.not.allocated(groupMaxCutoffRow)) then |
| 369 |
+ |
allocate(groupMaxCutoffRow(iend)) |
| 370 |
+ |
else |
| 371 |
+ |
deallocate(groupMaxCutoffRow) |
| 372 |
+ |
allocate(groupMaxCutoffRow(iend)) |
| 373 |
+ |
end if |
| 374 |
+ |
|
| 375 |
+ |
if(.not.allocated(gtypeMaxCutoffRow)) then |
| 376 |
+ |
allocate(gtypeMaxCutoffRow(iend)) |
| 377 |
+ |
else |
| 378 |
+ |
deallocate(gtypeMaxCutoffRow) |
| 379 |
+ |
allocate(gtypeMaxCutoffRow(iend)) |
| 380 |
+ |
endif |
| 381 |
+ |
|
| 382 |
+ |
|
| 383 |
+ |
#ifdef IS_MPI |
| 384 |
+ |
! We only allocate new storage if we are in MPI because Ncol /= Nrow |
| 385 |
+ |
if(.not.associated(groupToGtypeCol)) then |
| 386 |
+ |
allocate(groupToGtypeCol(jend)) |
| 387 |
+ |
else |
| 388 |
+ |
deallocate(groupToGtypeCol) |
| 389 |
+ |
allocate(groupToGtypeCol(jend)) |
| 390 |
+ |
end if |
| 391 |
+ |
|
| 392 |
+ |
if(.not.associated(groupToGtypeCol)) then |
| 393 |
+ |
allocate(groupToGtypeCol(jend)) |
| 394 |
+ |
else |
| 395 |
+ |
deallocate(groupToGtypeCol) |
| 396 |
+ |
allocate(groupToGtypeCol(jend)) |
| 397 |
+ |
end if |
| 398 |
+ |
if(.not.associated(gtypeMaxCutoffCol)) then |
| 399 |
+ |
allocate(gtypeMaxCutoffCol(jend)) |
| 400 |
+ |
else |
| 401 |
+ |
deallocate(gtypeMaxCutoffCol) |
| 402 |
+ |
allocate(gtypeMaxCutoffCol(jend)) |
| 403 |
+ |
end if |
| 404 |
+ |
|
| 405 |
+ |
groupMaxCutoffCol = 0.0_dp |
| 406 |
+ |
gtypeMaxCutoffCol = 0.0_dp |
| 407 |
+ |
|
| 408 |
+ |
#endif |
| 409 |
+ |
groupMaxCutoffRow = 0.0_dp |
| 410 |
+ |
gtypeMaxCutoffRow = 0.0_dp |
| 411 |
+ |
|
| 412 |
+ |
|
| 413 |
|
!! first we do a single loop over the cutoff groups to find the |
| 414 |
|
!! largest cutoff for any atypes present in this group. We also |
| 415 |
|
!! create gtypes at this point. |
| 416 |
|
|
| 417 |
|
tol = 1.0d-6 |
| 418 |
< |
|
| 418 |
> |
nGroupTypesRow = 0 |
| 419 |
> |
|
| 420 |
|
do i = istart, iend |
| 421 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
| 422 |
< |
groupMaxCutoff(i) = 0.0_dp |
| 422 |
> |
groupMaxCutoffRow(i) = 0.0_dp |
| 423 |
|
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
| 424 |
|
atom1 = groupListRow(ia) |
| 425 |
|
#ifdef IS_MPI |
| 427 |
|
#else |
| 428 |
|
me_i = atid(atom1) |
| 429 |
|
#endif |
| 430 |
< |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
| 431 |
< |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
| 430 |
> |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then |
| 431 |
> |
groupMaxCutoffRow(i)=atypeMaxCutoff(me_i) |
| 432 |
> |
endif |
| 433 |
> |
enddo |
| 434 |
> |
|
| 435 |
> |
if (nGroupTypesRow.eq.0) then |
| 436 |
> |
nGroupTypesRow = nGroupTypesRow + 1 |
| 437 |
> |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
| 438 |
> |
groupToGtypeRow(i) = nGroupTypesRow |
| 439 |
> |
else |
| 440 |
> |
GtypeFound = .false. |
| 441 |
> |
do g = 1, nGroupTypesRow |
| 442 |
> |
if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then |
| 443 |
> |
groupToGtypeRow(i) = g |
| 444 |
> |
GtypeFound = .true. |
| 445 |
> |
endif |
| 446 |
> |
enddo |
| 447 |
> |
if (.not.GtypeFound) then |
| 448 |
> |
nGroupTypesRow = nGroupTypesRow + 1 |
| 449 |
> |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
| 450 |
> |
groupToGtypeRow(i) = nGroupTypesRow |
| 451 |
|
endif |
| 452 |
+ |
endif |
| 453 |
+ |
enddo |
| 454 |
+ |
|
| 455 |
+ |
#ifdef IS_MPI |
| 456 |
+ |
do j = jstart, jend |
| 457 |
+ |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
| 458 |
+ |
groupMaxCutoffCol(j) = 0.0_dp |
| 459 |
+ |
do ja = groupStartCol(j), groupStartCol(j+1)-1 |
| 460 |
+ |
atom1 = groupListCol(ja) |
| 461 |
+ |
|
| 462 |
+ |
me_j = atid_col(atom1) |
| 463 |
+ |
|
| 464 |
+ |
if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then |
| 465 |
+ |
groupMaxCutoffCol(j)=atypeMaxCutoff(me_j) |
| 466 |
+ |
endif |
| 467 |
|
enddo |
| 468 |
< |
if (nGroupTypes.eq.0) then |
| 469 |
< |
nGroupTypes = nGroupTypes + 1 |
| 470 |
< |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
| 471 |
< |
groupToGtype(i) = nGroupTypes |
| 468 |
> |
|
| 469 |
> |
if (nGroupTypesCol.eq.0) then |
| 470 |
> |
nGroupTypesCol = nGroupTypesCol + 1 |
| 471 |
> |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
| 472 |
> |
groupToGtypeCol(j) = nGroupTypesCol |
| 473 |
|
else |
| 474 |
< |
do g = 1, nGroupTypes |
| 475 |
< |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).gt.tol) then |
| 476 |
< |
nGroupTypes = nGroupTypes + 1 |
| 477 |
< |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
| 478 |
< |
groupToGtype(i) = nGroupTypes |
| 368 |
< |
else |
| 369 |
< |
groupToGtype(i) = g |
| 474 |
> |
GtypeFound = .false. |
| 475 |
> |
do g = 1, nGroupTypesCol |
| 476 |
> |
if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then |
| 477 |
> |
groupToGtypeCol(j) = g |
| 478 |
> |
GtypeFound = .true. |
| 479 |
|
endif |
| 480 |
|
enddo |
| 481 |
+ |
if (.not.GtypeFound) then |
| 482 |
+ |
nGroupTypesCol = nGroupTypesCol + 1 |
| 483 |
+ |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
| 484 |
+ |
groupToGtypeCol(j) = nGroupTypesCol |
| 485 |
+ |
endif |
| 486 |
|
endif |
| 487 |
< |
enddo |
| 488 |
< |
|
| 487 |
> |
enddo |
| 488 |
> |
|
| 489 |
> |
#else |
| 490 |
> |
! Set pointers to information we just found |
| 491 |
> |
nGroupTypesCol = nGroupTypesRow |
| 492 |
> |
groupToGtypeCol => groupToGtypeRow |
| 493 |
> |
gtypeMaxCutoffCol => gtypeMaxCutoffRow |
| 494 |
> |
groupMaxCutoffCol => groupMaxCutoffRow |
| 495 |
> |
#endif |
| 496 |
> |
|
| 497 |
> |
|
| 498 |
> |
|
| 499 |
> |
|
| 500 |
> |
|
| 501 |
|
!! allocate the gtypeCutoffMap here. |
| 502 |
< |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
| 502 |
> |
allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol)) |
| 503 |
|
!! then we do a double loop over all the group TYPES to find the cutoff |
| 504 |
|
!! map between groups of two types |
| 505 |
< |
|
| 506 |
< |
do i = 1, nGroupTypes |
| 507 |
< |
do j = 1, nGroupTypes |
| 505 |
> |
tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol)) |
| 506 |
> |
|
| 507 |
> |
do i = 1, nGroupTypesRow |
| 508 |
> |
do j = 1, nGroupTypesCol |
| 509 |
|
|
| 383 |
– |
write(*,*) 'cutoffPolicy = ', cutoffPolicy |
| 510 |
|
select case(cutoffPolicy) |
| 511 |
|
case(TRADITIONAL_CUTOFF_POLICY) |
| 512 |
< |
thisRcut = maxval(gtypeMaxCutoff) |
| 512 |
> |
thisRcut = tradRcut |
| 513 |
|
case(MIX_CUTOFF_POLICY) |
| 514 |
< |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
| 514 |
> |
thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j)) |
| 515 |
|
case(MAX_CUTOFF_POLICY) |
| 516 |
< |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
| 516 |
> |
thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j)) |
| 517 |
|
case default |
| 518 |
|
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
| 519 |
|
return |
| 521 |
|
gtypeCutoffMap(i,j)%rcut = thisRcut |
| 522 |
|
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
| 523 |
|
skin = defaultRlist - defaultRcut |
| 524 |
+ |
listSkin = skin ! set neighbor list skin thickness |
| 525 |
|
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
| 526 |
|
|
| 527 |
+ |
! sanity check |
| 528 |
+ |
|
| 529 |
+ |
if (haveDefaultCutoffs) then |
| 530 |
+ |
if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then |
| 531 |
+ |
call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff") |
| 532 |
+ |
endif |
| 533 |
+ |
endif |
| 534 |
|
enddo |
| 535 |
|
enddo |
| 536 |
+ |
if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow) |
| 537 |
+ |
if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow) |
| 538 |
+ |
if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff) |
| 539 |
+ |
#ifdef IS_MPI |
| 540 |
+ |
if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol) |
| 541 |
+ |
if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol) |
| 542 |
+ |
#endif |
| 543 |
+ |
groupMaxCutoffCol => null() |
| 544 |
+ |
gtypeMaxCutoffCol => null() |
| 545 |
|
|
| 546 |
|
haveGtypeCutoffMap = .true. |
| 547 |
< |
|
| 405 |
< |
end subroutine createGtypeCutoffMap |
| 406 |
< |
|
| 407 |
< |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
| 408 |
< |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
| 409 |
< |
integer, intent(in) :: cutPolicy |
| 410 |
< |
|
| 411 |
< |
defaultRcut = defRcut |
| 412 |
< |
defaultRsw = defRsw |
| 413 |
< |
defaultRlist = defRlist |
| 414 |
< |
cutoffPolicy = cutPolicy |
| 415 |
< |
end subroutine setDefaultCutoffs |
| 416 |
< |
|
| 417 |
< |
subroutine setCutoffPolicy(cutPolicy) |
| 547 |
> |
end subroutine createGtypeCutoffMap |
| 548 |
|
|
| 549 |
+ |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
| 550 |
+ |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
| 551 |
|
integer, intent(in) :: cutPolicy |
| 552 |
+ |
|
| 553 |
+ |
defaultRcut = defRcut |
| 554 |
+ |
defaultRsw = defRsw |
| 555 |
+ |
defaultRlist = defRlist |
| 556 |
|
cutoffPolicy = cutPolicy |
| 421 |
– |
call createGtypeCutoffMap() |
| 557 |
|
|
| 558 |
+ |
haveDefaultCutoffs = .true. |
| 559 |
+ |
end subroutine setDefaultCutoffs |
| 560 |
+ |
|
| 561 |
+ |
subroutine setCutoffPolicy(cutPolicy) |
| 562 |
+ |
|
| 563 |
+ |
integer, intent(in) :: cutPolicy |
| 564 |
+ |
cutoffPolicy = cutPolicy |
| 565 |
+ |
call createGtypeCutoffMap() |
| 566 |
|
end subroutine setCutoffPolicy |
| 567 |
|
|
| 568 |
|
|
| 569 |
|
subroutine setSimVariables() |
| 570 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
| 571 |
|
SIM_uses_EAM = SimUsesEAM() |
| 429 |
– |
SIM_uses_RF = SimUsesRF() |
| 572 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
| 573 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
| 574 |
|
SIM_uses_PBC = SimUsesPBC() |
| 638 |
|
end subroutine doReadyCheck |
| 639 |
|
|
| 640 |
|
|
| 641 |
< |
subroutine init_FF(use_RF, use_UW, use_DW, thisStat) |
| 641 |
> |
subroutine init_FF(thisESM, thisStat) |
| 642 |
|
|
| 643 |
< |
logical, intent(in) :: use_RF |
| 502 |
< |
logical, intent(in) :: use_UW |
| 503 |
< |
logical, intent(in) :: use_DW |
| 643 |
> |
integer, intent(in) :: thisESM |
| 644 |
|
integer, intent(out) :: thisStat |
| 645 |
|
integer :: my_status, nMatches |
| 506 |
– |
integer :: corrMethod |
| 646 |
|
integer, pointer :: MatchList(:) => null() |
| 647 |
|
real(kind=dp) :: rcut, rrf, rt, dielect |
| 648 |
|
|
| 649 |
|
!! assume things are copacetic, unless they aren't |
| 650 |
|
thisStat = 0 |
| 651 |
|
|
| 652 |
< |
!! Fortran's version of a cast: |
| 514 |
< |
FF_uses_RF = use_RF |
| 652 |
> |
electrostaticSummationMethod = thisESM |
| 653 |
|
|
| 516 |
– |
!! set the electrostatic correction method |
| 517 |
– |
if (use_UW) then |
| 518 |
– |
corrMethod = 1 |
| 519 |
– |
elseif (use_DW) then |
| 520 |
– |
corrMethod = 2 |
| 521 |
– |
else |
| 522 |
– |
corrMethod = 0 |
| 523 |
– |
endif |
| 524 |
– |
|
| 654 |
|
!! init_FF is called *after* all of the atom types have been |
| 655 |
|
!! defined in atype_module using the new_atype subroutine. |
| 656 |
|
!! |
| 680 |
|
|
| 681 |
|
haveSaneForceField = .true. |
| 682 |
|
|
| 554 |
– |
!! check to make sure the FF_uses_RF setting makes sense |
| 555 |
– |
|
| 556 |
– |
if (FF_uses_Dipoles) then |
| 557 |
– |
if (FF_uses_RF) then |
| 558 |
– |
dielect = getDielect() |
| 559 |
– |
call initialize_rf(dielect) |
| 560 |
– |
endif |
| 561 |
– |
else |
| 562 |
– |
if (FF_uses_RF) then |
| 563 |
– |
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
| 564 |
– |
thisStat = -1 |
| 565 |
– |
haveSaneForceField = .false. |
| 566 |
– |
return |
| 567 |
– |
endif |
| 568 |
– |
endif |
| 569 |
– |
|
| 683 |
|
if (FF_uses_EAM) then |
| 684 |
|
call init_EAM_FF(my_status) |
| 685 |
|
if (my_status /= 0) then |
| 690 |
|
end if |
| 691 |
|
endif |
| 692 |
|
|
| 580 |
– |
if (FF_uses_GayBerne) then |
| 581 |
– |
call check_gb_pair_FF(my_status) |
| 582 |
– |
if (my_status .ne. 0) then |
| 583 |
– |
thisStat = -1 |
| 584 |
– |
haveSaneForceField = .false. |
| 585 |
– |
return |
| 586 |
– |
endif |
| 587 |
– |
endif |
| 588 |
– |
|
| 693 |
|
if (.not. haveNeighborList) then |
| 694 |
|
!! Create neighbor lists |
| 695 |
|
call expandNeighborList(nLocal, my_status) |
| 723 |
|
|
| 724 |
|
!! Stress Tensor |
| 725 |
|
real( kind = dp), dimension(9) :: tau |
| 726 |
< |
real ( kind = dp ) :: pot |
| 726 |
> |
real ( kind = dp ),dimension(LR_POT_TYPES) :: pot |
| 727 |
|
logical ( kind = 2) :: do_pot_c, do_stress_c |
| 728 |
|
logical :: do_pot |
| 729 |
|
logical :: do_stress |
| 730 |
|
logical :: in_switching_region |
| 731 |
|
#ifdef IS_MPI |
| 732 |
< |
real( kind = DP ) :: pot_local |
| 732 |
> |
real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local |
| 733 |
|
integer :: nAtomsInRow |
| 734 |
|
integer :: nAtomsInCol |
| 735 |
|
integer :: nprocs |
| 754 |
|
integer :: propPack_i, propPack_j |
| 755 |
|
integer :: loopStart, loopEnd, loop |
| 756 |
|
integer :: iHash |
| 757 |
< |
real(kind=dp) :: listSkin = 1.0 |
| 757 |
> |
integer :: ig |
| 758 |
> |
|
| 759 |
|
|
| 760 |
|
!! initialize local variables |
| 761 |
|
|
| 880 |
|
me_j = atid(j) |
| 881 |
|
call get_interatomic_vector(q_group(:,i), & |
| 882 |
|
q_group(:,j), d_grp, rgrpsq) |
| 883 |
< |
#endif |
| 883 |
> |
#endif |
| 884 |
|
|
| 885 |
< |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
| 885 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then |
| 886 |
|
if (update_nlist) then |
| 887 |
|
nlist = nlist + 1 |
| 888 |
|
|
| 949 |
|
else |
| 950 |
|
#ifdef IS_MPI |
| 951 |
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 952 |
< |
do_pot, & |
| 953 |
< |
eFrame, A, f, t, pot_local, vpair, fpair) |
| 952 |
> |
do_pot, eFrame, A, f, t, pot_local, vpair, & |
| 953 |
> |
fpair, d_grp, rgrp) |
| 954 |
|
#else |
| 955 |
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 956 |
< |
do_pot, & |
| 957 |
< |
eFrame, A, f, t, pot, vpair, fpair) |
| 956 |
> |
do_pot, eFrame, A, f, t, pot, vpair, fpair, & |
| 957 |
> |
d_grp, rgrp) |
| 958 |
|
#endif |
| 959 |
|
|
| 960 |
|
vij = vij + vpair |
| 1003 |
|
endif |
| 1004 |
|
end if |
| 1005 |
|
enddo |
| 1006 |
+ |
|
| 1007 |
|
enddo outer |
| 1008 |
|
|
| 1009 |
|
if (update_nlist) then |
| 1063 |
|
|
| 1064 |
|
if (do_pot) then |
| 1065 |
|
! scatter/gather pot_row into the members of my column |
| 1066 |
< |
call scatter(pot_Row, pot_Temp, plan_atom_row) |
| 1067 |
< |
|
| 1066 |
> |
do i = 1,LR_POT_TYPES |
| 1067 |
> |
call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row) |
| 1068 |
> |
end do |
| 1069 |
|
! scatter/gather pot_local into all other procs |
| 1070 |
|
! add resultant to get total pot |
| 1071 |
|
do i = 1, nlocal |
| 1072 |
< |
pot_local = pot_local + pot_Temp(i) |
| 1072 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) & |
| 1073 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
| 1074 |
|
enddo |
| 1075 |
|
|
| 1076 |
|
pot_Temp = 0.0_DP |
| 1077 |
< |
|
| 1078 |
< |
call scatter(pot_Col, pot_Temp, plan_atom_col) |
| 1077 |
> |
do i = 1,LR_POT_TYPES |
| 1078 |
> |
call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col) |
| 1079 |
> |
end do |
| 1080 |
|
do i = 1, nlocal |
| 1081 |
< |
pot_local = pot_local + pot_Temp(i) |
| 1081 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)& |
| 1082 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
| 1083 |
|
enddo |
| 1084 |
|
|
| 1085 |
|
endif |
| 1086 |
|
#endif |
| 1087 |
|
|
| 1088 |
< |
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
| 1088 |
> |
if (SIM_requires_postpair_calc) then |
| 1089 |
> |
do i = 1, nlocal |
| 1090 |
> |
|
| 1091 |
> |
! we loop only over the local atoms, so we don't need row and column |
| 1092 |
> |
! lookups for the types |
| 1093 |
|
|
| 1094 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 1095 |
< |
|
| 1096 |
< |
#ifdef IS_MPI |
| 1097 |
< |
call scatter(rf_Row,rf,plan_atom_row_3d) |
| 1098 |
< |
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
| 1099 |
< |
do i = 1,nlocal |
| 1100 |
< |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
| 987 |
< |
end do |
| 988 |
< |
#endif |
| 989 |
< |
|
| 990 |
< |
do i = 1, nLocal |
| 991 |
< |
|
| 992 |
< |
rfpot = 0.0_DP |
| 1094 |
> |
me_i = atid(i) |
| 1095 |
> |
|
| 1096 |
> |
! is the atom electrostatic? See if it would have an |
| 1097 |
> |
! electrostatic interaction with itself |
| 1098 |
> |
iHash = InteractionHash(me_i,me_i) |
| 1099 |
> |
|
| 1100 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1101 |
|
#ifdef IS_MPI |
| 1102 |
< |
me_i = atid_row(i) |
| 1102 |
> |
call rf_self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), & |
| 1103 |
> |
t, do_pot) |
| 1104 |
|
#else |
| 1105 |
< |
me_i = atid(i) |
| 1105 |
> |
call rf_self_self(i, eFrame, pot(ELECTROSTATIC_POT), & |
| 1106 |
> |
t, do_pot) |
| 1107 |
|
#endif |
| 1108 |
< |
iHash = InteractionHash(me_i,me_j) |
| 1109 |
< |
|
| 1000 |
< |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1001 |
< |
|
| 1002 |
< |
mu_i = getDipoleMoment(me_i) |
| 1003 |
< |
|
| 1004 |
< |
!! The reaction field needs to include a self contribution |
| 1005 |
< |
!! to the field: |
| 1006 |
< |
call accumulate_self_rf(i, mu_i, eFrame) |
| 1007 |
< |
!! Get the reaction field contribution to the |
| 1008 |
< |
!! potential and torques: |
| 1009 |
< |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
| 1010 |
< |
#ifdef IS_MPI |
| 1011 |
< |
pot_local = pot_local + rfpot |
| 1012 |
< |
#else |
| 1013 |
< |
pot = pot + rfpot |
| 1014 |
< |
|
| 1015 |
< |
#endif |
| 1016 |
< |
endif |
| 1017 |
< |
enddo |
| 1018 |
< |
endif |
| 1108 |
> |
endif |
| 1109 |
> |
enddo |
| 1110 |
|
endif |
| 1111 |
< |
|
| 1021 |
< |
|
| 1111 |
> |
|
| 1112 |
|
#ifdef IS_MPI |
| 1113 |
< |
|
| 1113 |
> |
|
| 1114 |
|
if (do_pot) then |
| 1115 |
< |
pot = pot + pot_local |
| 1116 |
< |
!! we assume the c code will do the allreduce to get the total potential |
| 1027 |
< |
!! we could do it right here if we needed to... |
| 1115 |
> |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, & |
| 1116 |
> |
mpi_comm_world,mpi_err) |
| 1117 |
|
endif |
| 1118 |
< |
|
| 1118 |
> |
|
| 1119 |
|
if (do_stress) then |
| 1120 |
|
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
| 1121 |
|
mpi_comm_world,mpi_err) |
| 1122 |
|
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
| 1123 |
|
mpi_comm_world,mpi_err) |
| 1124 |
|
endif |
| 1125 |
< |
|
| 1125 |
> |
|
| 1126 |
|
#else |
| 1127 |
< |
|
| 1127 |
> |
|
| 1128 |
|
if (do_stress) then |
| 1129 |
|
tau = tau_Temp |
| 1130 |
|
virial = virial_Temp |
| 1131 |
|
endif |
| 1132 |
< |
|
| 1132 |
> |
|
| 1133 |
|
#endif |
| 1134 |
< |
|
| 1134 |
> |
|
| 1135 |
|
end subroutine do_force_loop |
| 1136 |
|
|
| 1137 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
| 1138 |
< |
eFrame, A, f, t, pot, vpair, fpair) |
| 1138 |
> |
eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp) |
| 1139 |
|
|
| 1140 |
< |
real( kind = dp ) :: pot, vpair, sw |
| 1140 |
> |
real( kind = dp ) :: vpair, sw |
| 1141 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
| 1142 |
|
real( kind = dp ), dimension(3) :: fpair |
| 1143 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
| 1144 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 1149 |
|
logical, intent(inout) :: do_pot |
| 1150 |
|
integer, intent(in) :: i, j |
| 1151 |
|
real ( kind = dp ), intent(inout) :: rijsq |
| 1152 |
< |
real ( kind = dp ) :: r |
| 1152 |
> |
real ( kind = dp ), intent(inout) :: r_grp |
| 1153 |
|
real ( kind = dp ), intent(inout) :: d(3) |
| 1154 |
< |
real ( kind = dp ) :: ebalance |
| 1154 |
> |
real ( kind = dp ), intent(inout) :: d_grp(3) |
| 1155 |
> |
real ( kind = dp ) :: r |
| 1156 |
|
integer :: me_i, me_j |
| 1157 |
|
|
| 1158 |
|
integer :: iHash |
| 1172 |
|
iHash = InteractionHash(me_i, me_j) |
| 1173 |
|
|
| 1174 |
|
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
| 1175 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
| 1175 |
> |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1176 |
> |
pot(VDW_POT), f, do_pot) |
| 1177 |
|
endif |
| 1178 |
|
|
| 1179 |
|
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1180 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1181 |
< |
pot, eFrame, f, t, do_pot, corrMethod) |
| 1090 |
< |
|
| 1091 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 1092 |
< |
|
| 1093 |
< |
! CHECK ME (RF needs to know about all electrostatic types) |
| 1094 |
< |
call accumulate_rf(i, j, r, eFrame, sw) |
| 1095 |
< |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
| 1096 |
< |
endif |
| 1097 |
< |
|
| 1181 |
> |
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot) |
| 1182 |
|
endif |
| 1183 |
|
|
| 1184 |
|
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
| 1185 |
|
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1186 |
< |
pot, A, f, t, do_pot) |
| 1186 |
> |
pot(HB_POT), A, f, t, do_pot) |
| 1187 |
|
endif |
| 1188 |
|
|
| 1189 |
|
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
| 1190 |
|
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1191 |
< |
pot, A, f, t, do_pot) |
| 1191 |
> |
pot(HB_POT), A, f, t, do_pot) |
| 1192 |
|
endif |
| 1193 |
|
|
| 1194 |
|
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
| 1195 |
|
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1196 |
< |
pot, A, f, t, do_pot) |
| 1196 |
> |
pot(VDW_POT), A, f, t, do_pot) |
| 1197 |
|
endif |
| 1198 |
|
|
| 1199 |
|
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
| 1200 |
< |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1201 |
< |
! pot, A, f, t, do_pot) |
| 1200 |
> |
call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1201 |
> |
pot(VDW_POT), A, f, t, do_pot) |
| 1202 |
|
endif |
| 1203 |
|
|
| 1204 |
|
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
| 1205 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
| 1206 |
< |
do_pot) |
| 1205 |
> |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1206 |
> |
pot(METALLIC_POT), f, do_pot) |
| 1207 |
|
endif |
| 1208 |
|
|
| 1209 |
|
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
| 1210 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1211 |
< |
pot, A, f, t, do_pot) |
| 1211 |
> |
pot(VDW_POT), A, f, t, do_pot) |
| 1212 |
|
endif |
| 1213 |
|
|
| 1214 |
|
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
| 1215 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1216 |
< |
pot, A, f, t, do_pot) |
| 1216 |
> |
pot(VDW_POT), A, f, t, do_pot) |
| 1217 |
|
endif |
| 1218 |
|
|
| 1219 |
|
end subroutine do_pair |
| 1221 |
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
| 1222 |
|
do_pot, do_stress, eFrame, A, f, t, pot) |
| 1223 |
|
|
| 1224 |
< |
real( kind = dp ) :: pot, sw |
| 1224 |
> |
real( kind = dp ) :: sw |
| 1225 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
| 1226 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 1227 |
|
real (kind=dp), dimension(9,nLocal) :: A |
| 1228 |
|
real (kind=dp), dimension(3,nLocal) :: f |
| 1236 |
|
|
| 1237 |
|
integer :: me_i, me_j, iHash |
| 1238 |
|
|
| 1239 |
+ |
r = sqrt(rijsq) |
| 1240 |
+ |
|
| 1241 |
|
#ifdef IS_MPI |
| 1242 |
|
me_i = atid_row(i) |
| 1243 |
|
me_j = atid_col(j) |
| 1257 |
|
|
| 1258 |
|
subroutine do_preforce(nlocal,pot) |
| 1259 |
|
integer :: nlocal |
| 1260 |
< |
real( kind = dp ) :: pot |
| 1260 |
> |
real( kind = dp ),dimension(LR_POT_TYPES) :: pot |
| 1261 |
|
|
| 1262 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1263 |
< |
call calc_EAM_preforce_Frho(nlocal,pot) |
| 1263 |
> |
call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT)) |
| 1264 |
|
endif |
| 1265 |
|
|
| 1266 |
|
|
| 1453 |
|
doesit = FF_uses_EAM |
| 1454 |
|
end function FF_RequiresPrepairCalc |
| 1455 |
|
|
| 1369 |
– |
function FF_RequiresPostpairCalc() result(doesit) |
| 1370 |
– |
logical :: doesit |
| 1371 |
– |
doesit = FF_uses_RF |
| 1372 |
– |
end function FF_RequiresPostpairCalc |
| 1373 |
– |
|
| 1456 |
|
#ifdef PROFILE |
| 1457 |
|
function getforcetime() result(totalforcetime) |
| 1458 |
|
real(kind=dp) :: totalforcetime |
