1 |
mmeineke |
377 |
!! do_Forces.F90 |
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!! module do_Forces |
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!! Calculates Long Range forces. |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
7 |
gezelter |
1169 |
!! @version $Id: do_Forces.F90,v 1.58 2004-05-12 19:44:49 gezelter Exp $, $Date: 2004-05-12 19:44:49 $, $Name: not supported by cvs2svn $, $Revision: 1.58 $ |
8 |
mmeineke |
377 |
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9 |
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module do_Forces |
10 |
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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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gezelter |
1150 |
use switcheroo |
15 |
mmeineke |
377 |
use neighborLists |
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use lj |
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use sticky_pair |
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use dipole_dipole |
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gezelter |
941 |
use charge_charge |
20 |
mmeineke |
377 |
use reaction_field |
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use gb_pair |
22 |
mmeineke |
626 |
use vector_class |
23 |
chuckv |
650 |
use eam |
24 |
chuckv |
657 |
use status |
25 |
mmeineke |
377 |
#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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implicit none |
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PRIVATE |
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#define __FORTRAN90 |
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#include "fForceField.h" |
34 |
gezelter |
1150 |
#include "fSwitchingFunction.h" |
35 |
mmeineke |
377 |
|
36 |
chuckv |
900 |
logical, save :: haveRlist = .false. |
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logical, save :: haveNeighborList = .false. |
38 |
mmeineke |
626 |
logical, save :: havePolicies = .false. |
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chuckv |
900 |
logical, save :: haveSIMvariables = .false. |
40 |
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logical, save :: havePropertyMap = .false. |
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logical, save :: haveSaneForceField = .false. |
42 |
mmeineke |
377 |
logical, save :: FF_uses_LJ |
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logical, save :: FF_uses_sticky |
44 |
gezelter |
941 |
logical, save :: FF_uses_charges |
45 |
mmeineke |
377 |
logical, save :: FF_uses_dipoles |
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logical, save :: FF_uses_RF |
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logical, save :: FF_uses_GB |
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logical, save :: FF_uses_EAM |
49 |
chuckv |
900 |
logical, save :: SIM_uses_LJ |
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logical, save :: SIM_uses_sticky |
51 |
gezelter |
941 |
logical, save :: SIM_uses_charges |
52 |
chuckv |
900 |
logical, save :: SIM_uses_dipoles |
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logical, save :: SIM_uses_RF |
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logical, save :: SIM_uses_GB |
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logical, save :: SIM_uses_EAM |
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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_directional_atoms |
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logical, save :: SIM_uses_PBC |
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gezelter |
1138 |
logical, save :: SIM_uses_molecular_cutoffs |
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mmeineke |
377 |
|
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mmeineke |
626 |
real(kind=dp), save :: rlist, rlistsq |
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mmeineke |
377 |
public :: init_FF |
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public :: do_force_loop |
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mmeineke |
626 |
public :: setRlistDF |
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mmeineke |
377 |
|
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chuckv |
694 |
#ifdef PROFILE |
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chuckv |
883 |
public :: getforcetime |
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real, save :: forceTime = 0 |
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real :: forceTimeInitial, forceTimeFinal |
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mmeineke |
891 |
integer :: nLoops |
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chuckv |
694 |
#endif |
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chuckv |
900 |
type :: Properties |
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logical :: is_lj = .false. |
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logical :: is_sticky = .false. |
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logical :: is_dp = .false. |
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logical :: is_gb = .false. |
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logical :: is_eam = .false. |
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gezelter |
941 |
logical :: is_charge = .false. |
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real(kind=DP) :: charge = 0.0_DP |
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chuckv |
900 |
real(kind=DP) :: dipole_moment = 0.0_DP |
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end type Properties |
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chuckv |
895 |
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chuckv |
900 |
type(Properties), dimension(:),allocatable :: PropertyMap |
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mmeineke |
377 |
contains |
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mmeineke |
626 |
subroutine setRlistDF( this_rlist ) |
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real(kind=dp) :: this_rlist |
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rlist = this_rlist |
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rlistsq = rlist * rlist |
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haveRlist = .true. |
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end subroutine setRlistDF |
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chuckv |
900 |
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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status = 0 |
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nAtypes = getSize(atypes) |
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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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if (.not. allocated(PropertyMap)) then |
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allocate(PropertyMap(nAtypes)) |
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endif |
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do i = 1, nAtypes |
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call getElementProperty(atypes, i, "is_LJ", thisProperty) |
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PropertyMap(i)%is_LJ = thisProperty |
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gezelter |
941 |
|
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call getElementProperty(atypes, i, "is_Charge", thisProperty) |
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PropertyMap(i)%is_Charge = thisProperty |
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if (thisProperty) then |
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call getElementProperty(atypes, i, "charge", thisDPproperty) |
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PropertyMap(i)%charge = thisDPproperty |
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endif |
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chuckv |
900 |
call getElementProperty(atypes, i, "is_DP", thisProperty) |
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PropertyMap(i)%is_DP = thisProperty |
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if (thisProperty) then |
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call getElementProperty(atypes, i, "dipole_moment", thisDPproperty) |
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PropertyMap(i)%dipole_moment = thisDPproperty |
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endif |
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call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
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PropertyMap(i)%is_Sticky = thisProperty |
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call getElementProperty(atypes, i, "is_GB", thisProperty) |
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PropertyMap(i)%is_GB = thisProperty |
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call getElementProperty(atypes, i, "is_EAM", thisProperty) |
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PropertyMap(i)%is_EAM = thisProperty |
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end do |
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havePropertyMap = .true. |
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end subroutine createPropertyMap |
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153 |
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subroutine setSimVariables() |
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SIM_uses_LJ = SimUsesLJ() |
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SIM_uses_sticky = SimUsesSticky() |
156 |
gezelter |
941 |
SIM_uses_charges = SimUsesCharges() |
157 |
chuckv |
900 |
SIM_uses_dipoles = SimUsesDipoles() |
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SIM_uses_RF = SimUsesRF() |
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SIM_uses_GB = SimUsesGB() |
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SIM_uses_EAM = SimUsesEAM() |
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SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
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SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
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SIM_uses_directional_atoms = SimUsesDirectionalAtoms() |
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SIM_uses_PBC = SimUsesPBC() |
165 |
tim |
1144 |
!SIM_uses_molecular_cutoffs = SimUsesMolecularCutoffs() |
166 |
chuckv |
900 |
|
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haveSIMvariables = .true. |
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return |
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end subroutine setSimVariables |
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subroutine doReadyCheck(error) |
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integer, intent(out) :: error |
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integer :: myStatus |
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error = 0 |
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if (.not. havePropertyMap) then |
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myStatus = 0 |
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call createPropertyMap(myStatus) |
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if (myStatus .ne. 0) then |
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write(default_error, *) 'createPropertyMap failed in do_Forces!' |
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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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if (.not. haveSIMvariables) then |
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call setSimVariables() |
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endif |
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196 |
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if (.not. haveRlist) then |
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write(default_error, *) 'rList has not been set in do_Forces!' |
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error = -1 |
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return |
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endif |
201 |
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202 |
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if (SIM_uses_LJ .and. FF_uses_LJ) then |
203 |
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if (.not. havePolicies) then |
204 |
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write(default_error, *) 'LJ mixing Policies have not been set in do_Forces!' |
205 |
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error = -1 |
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return |
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endif |
208 |
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endif |
209 |
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210 |
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if (.not. haveNeighborList) then |
211 |
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write(default_error, *) 'neighbor list has not been initialized in do_Forces!' |
212 |
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error = -1 |
213 |
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return |
214 |
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end if |
215 |
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216 |
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if (.not. haveSaneForceField) then |
217 |
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write(default_error, *) 'Force Field is not sane in do_Forces!' |
218 |
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error = -1 |
219 |
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return |
220 |
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end if |
221 |
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222 |
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#ifdef IS_MPI |
223 |
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if (.not. isMPISimSet()) then |
224 |
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write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
225 |
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error = -1 |
226 |
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return |
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endif |
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#endif |
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return |
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end subroutine doReadyCheck |
231 |
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232 |
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233 |
mmeineke |
377 |
subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
234 |
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235 |
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integer, intent(in) :: LJMIXPOLICY |
236 |
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logical, intent(in) :: use_RF_c |
237 |
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238 |
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integer, intent(out) :: thisStat |
239 |
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integer :: my_status, nMatches |
240 |
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integer, pointer :: MatchList(:) => null() |
241 |
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real(kind=dp) :: rcut, rrf, rt, dielect |
242 |
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243 |
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!! assume things are copacetic, unless they aren't |
244 |
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thisStat = 0 |
245 |
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246 |
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!! Fortran's version of a cast: |
247 |
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FF_uses_RF = use_RF_c |
248 |
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249 |
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!! init_FF is called *after* all of the atom types have been |
250 |
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!! defined in atype_module using the new_atype subroutine. |
251 |
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!! |
252 |
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!! this will scan through the known atypes and figure out what |
253 |
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!! interactions are used by the force field. |
254 |
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255 |
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FF_uses_LJ = .false. |
256 |
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FF_uses_sticky = .false. |
257 |
gezelter |
941 |
FF_uses_charges = .false. |
258 |
mmeineke |
377 |
FF_uses_dipoles = .false. |
259 |
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FF_uses_GB = .false. |
260 |
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FF_uses_EAM = .false. |
261 |
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262 |
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call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList) |
263 |
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if (nMatches .gt. 0) FF_uses_LJ = .true. |
264 |
gezelter |
941 |
|
265 |
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call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList) |
266 |
tim |
1113 |
if (nMatches .gt. 0) FF_uses_charges = .true. |
267 |
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268 |
mmeineke |
377 |
call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) |
269 |
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if (nMatches .gt. 0) FF_uses_dipoles = .true. |
270 |
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271 |
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call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
272 |
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MatchList) |
273 |
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if (nMatches .gt. 0) FF_uses_Sticky = .true. |
274 |
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275 |
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call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList) |
276 |
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if (nMatches .gt. 0) FF_uses_GB = .true. |
277 |
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278 |
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call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
279 |
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if (nMatches .gt. 0) FF_uses_EAM = .true. |
280 |
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281 |
chuckv |
900 |
!! Assume sanity (for the sake of argument) |
282 |
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haveSaneForceField = .true. |
283 |
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284 |
mmeineke |
377 |
!! check to make sure the FF_uses_RF setting makes sense |
285 |
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286 |
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if (FF_uses_dipoles) then |
287 |
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if (FF_uses_RF) then |
288 |
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dielect = getDielect() |
289 |
mmeineke |
626 |
call initialize_rf(dielect) |
290 |
mmeineke |
377 |
endif |
291 |
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else |
292 |
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if (FF_uses_RF) then |
293 |
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write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
294 |
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thisStat = -1 |
295 |
chuckv |
900 |
haveSaneForceField = .false. |
296 |
mmeineke |
377 |
return |
297 |
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endif |
298 |
mmeineke |
626 |
endif |
299 |
mmeineke |
377 |
|
300 |
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if (FF_uses_LJ) then |
301 |
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302 |
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select case (LJMIXPOLICY) |
303 |
gezelter |
834 |
case (LB_MIXING_RULE) |
304 |
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call init_lj_FF(LB_MIXING_RULE, my_status) |
305 |
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case (EXPLICIT_MIXING_RULE) |
306 |
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call init_lj_FF(EXPLICIT_MIXING_RULE, my_status) |
307 |
mmeineke |
377 |
case default |
308 |
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write(default_error,*) 'unknown LJ Mixing Policy!' |
309 |
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thisStat = -1 |
310 |
chuckv |
900 |
haveSaneForceField = .false. |
311 |
mmeineke |
377 |
return |
312 |
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end select |
313 |
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if (my_status /= 0) then |
314 |
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thisStat = -1 |
315 |
chuckv |
900 |
haveSaneForceField = .false. |
316 |
mmeineke |
377 |
return |
317 |
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end if |
318 |
chuckv |
900 |
havePolicies = .true. |
319 |
mmeineke |
377 |
endif |
320 |
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321 |
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if (FF_uses_sticky) then |
322 |
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call check_sticky_FF(my_status) |
323 |
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if (my_status /= 0) then |
324 |
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thisStat = -1 |
325 |
chuckv |
900 |
haveSaneForceField = .false. |
326 |
mmeineke |
377 |
return |
327 |
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end if |
328 |
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endif |
329 |
chuckv |
657 |
|
330 |
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331 |
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if (FF_uses_EAM) then |
332 |
chuckv |
801 |
call init_EAM_FF(my_status) |
333 |
chuckv |
657 |
if (my_status /= 0) then |
334 |
chuckv |
900 |
write(default_error, *) "init_EAM_FF returned a bad status" |
335 |
chuckv |
657 |
thisStat = -1 |
336 |
chuckv |
900 |
haveSaneForceField = .false. |
337 |
chuckv |
657 |
return |
338 |
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end if |
339 |
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endif |
340 |
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|
341 |
mmeineke |
377 |
if (FF_uses_GB) then |
342 |
|
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call check_gb_pair_FF(my_status) |
343 |
|
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if (my_status .ne. 0) then |
344 |
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thisStat = -1 |
345 |
chuckv |
900 |
haveSaneForceField = .false. |
346 |
mmeineke |
377 |
return |
347 |
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endif |
348 |
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endif |
349 |
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350 |
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if (FF_uses_GB .and. FF_uses_LJ) then |
351 |
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endif |
352 |
chuckv |
900 |
if (.not. haveNeighborList) then |
353 |
chuckv |
480 |
!! Create neighbor lists |
354 |
chuckv |
898 |
call expandNeighborList(nLocal, my_status) |
355 |
chuckv |
480 |
if (my_Status /= 0) then |
356 |
|
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write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
357 |
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thisStat = -1 |
358 |
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return |
359 |
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endif |
360 |
chuckv |
900 |
haveNeighborList = .true. |
361 |
chuckv |
480 |
endif |
362 |
gezelter |
1150 |
|
363 |
chuckv |
657 |
|
364 |
gezelter |
1150 |
|
365 |
mmeineke |
377 |
end subroutine init_FF |
366 |
|
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|
367 |
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368 |
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!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
369 |
|
|
!-------------------------------------------------------------> |
370 |
gezelter |
1150 |
subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, & |
371 |
gezelter |
1138 |
do_pot_c, do_stress_c, error) |
372 |
mmeineke |
377 |
!! Position array provided by C, dimensioned by getNlocal |
373 |
gezelter |
1166 |
real ( kind = dp ), dimension(3, nLocal) :: q |
374 |
gezelter |
1138 |
!! molecular center-of-mass position array |
375 |
gezelter |
1166 |
real ( kind = dp ), dimension(3, nGroup) :: q_group |
376 |
mmeineke |
377 |
!! Rotation Matrix for each long range particle in simulation. |
377 |
gezelter |
1166 |
real( kind = dp), dimension(9, nLocal) :: A |
378 |
mmeineke |
377 |
!! Unit vectors for dipoles (lab frame) |
379 |
chuckv |
898 |
real( kind = dp ), dimension(3,nLocal) :: u_l |
380 |
mmeineke |
377 |
!! Force array provided by C, dimensioned by getNlocal |
381 |
chuckv |
898 |
real ( kind = dp ), dimension(3,nLocal) :: f |
382 |
mmeineke |
377 |
!! Torsion array provided by C, dimensioned by getNlocal |
383 |
chuckv |
898 |
real( kind = dp ), dimension(3,nLocal) :: t |
384 |
chuckv |
895 |
|
385 |
mmeineke |
377 |
!! Stress Tensor |
386 |
|
|
real( kind = dp), dimension(9) :: tau |
387 |
|
|
real ( kind = dp ) :: pot |
388 |
|
|
logical ( kind = 2) :: do_pot_c, do_stress_c |
389 |
|
|
logical :: do_pot |
390 |
|
|
logical :: do_stress |
391 |
gezelter |
1150 |
logical :: in_switching_region |
392 |
chuckv |
439 |
#ifdef IS_MPI |
393 |
chuckv |
441 |
real( kind = DP ) :: pot_local |
394 |
mmeineke |
377 |
integer :: nrow |
395 |
|
|
integer :: ncol |
396 |
chuckv |
694 |
integer :: nprocs |
397 |
gezelter |
1150 |
integer :: nrow_group |
398 |
|
|
integer :: ncol_group |
399 |
mmeineke |
377 |
#endif |
400 |
|
|
integer :: natoms |
401 |
|
|
logical :: update_nlist |
402 |
|
|
integer :: i, j, jbeg, jend, jnab |
403 |
gezelter |
1150 |
integer :: ia, jb, atom1, atom2 |
404 |
mmeineke |
377 |
integer :: nlist |
405 |
gezelter |
1169 |
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij |
406 |
gezelter |
1150 |
real( kind = DP ) :: sw, dswdr, swderiv, mf |
407 |
|
|
real(kind=dp),dimension(3) :: d_atm, d_grp |
408 |
mmeineke |
377 |
real(kind=dp) :: rfpot, mu_i, virial |
409 |
gezelter |
1169 |
integer :: me_i, me_j, n_in_i, n_in_j |
410 |
mmeineke |
377 |
logical :: is_dp_i |
411 |
|
|
integer :: neighborListSize |
412 |
|
|
integer :: listerror, error |
413 |
|
|
integer :: localError |
414 |
chuckv |
897 |
integer :: propPack_i, propPack_j |
415 |
mmeineke |
626 |
|
416 |
gezelter |
845 |
real(kind=dp) :: listSkin = 1.0 |
417 |
gezelter |
1138 |
|
418 |
mmeineke |
377 |
!! initialize local variables |
419 |
gezelter |
1138 |
|
420 |
mmeineke |
377 |
#ifdef IS_MPI |
421 |
chuckv |
441 |
pot_local = 0.0_dp |
422 |
mmeineke |
377 |
nrow = getNrow(plan_row) |
423 |
|
|
ncol = getNcol(plan_col) |
424 |
gezelter |
1150 |
nrow_group = getNrowGroup(plan_row) |
425 |
|
|
ncol_group = getNcolGroup(plan_col) |
426 |
mmeineke |
377 |
#else |
427 |
|
|
natoms = nlocal |
428 |
|
|
#endif |
429 |
gezelter |
1138 |
|
430 |
chuckv |
900 |
call doReadyCheck(localError) |
431 |
mmeineke |
377 |
if ( localError .ne. 0 ) then |
432 |
chuckv |
900 |
call handleError("do_force_loop", "Not Initialized") |
433 |
mmeineke |
377 |
error = -1 |
434 |
|
|
return |
435 |
|
|
end if |
436 |
|
|
call zero_work_arrays() |
437 |
gezelter |
1138 |
|
438 |
mmeineke |
377 |
do_pot = do_pot_c |
439 |
|
|
do_stress = do_stress_c |
440 |
gezelter |
1138 |
|
441 |
mmeineke |
377 |
! Gather all information needed by all force loops: |
442 |
|
|
|
443 |
|
|
#ifdef IS_MPI |
444 |
gezelter |
1138 |
|
445 |
gezelter |
1150 |
call gather(q, q_Row, plan_row3d) |
446 |
|
|
call gather(q, q_Col, plan_col3d) |
447 |
|
|
|
448 |
|
|
call gather(q_group, q_group_Row, plan_row_Group_3d) |
449 |
|
|
call gather(q_group, q_group_Col, plan_col_Group_3d) |
450 |
|
|
|
451 |
chuckv |
900 |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
452 |
mmeineke |
377 |
call gather(u_l,u_l_Row,plan_row3d) |
453 |
|
|
call gather(u_l,u_l_Col,plan_col3d) |
454 |
|
|
|
455 |
|
|
call gather(A,A_Row,plan_row_rotation) |
456 |
|
|
call gather(A,A_Col,plan_col_rotation) |
457 |
|
|
endif |
458 |
|
|
|
459 |
|
|
#endif |
460 |
gezelter |
1138 |
|
461 |
|
|
!! Begin force loop timing: |
462 |
chuckv |
694 |
#ifdef PROFILE |
463 |
|
|
call cpu_time(forceTimeInitial) |
464 |
|
|
nloops = nloops + 1 |
465 |
|
|
#endif |
466 |
gezelter |
1138 |
|
467 |
chuckv |
900 |
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
468 |
mmeineke |
377 |
!! See if we need to update neighbor lists |
469 |
gezelter |
1150 |
|
470 |
|
|
call checkNeighborList(nGroup, q_group, listSkin, update_nlist) |
471 |
|
|
|
472 |
mmeineke |
377 |
!! if_mpi_gather_stuff_for_prepair |
473 |
|
|
!! do_prepair_loop_if_needed |
474 |
|
|
!! if_mpi_scatter_stuff_from_prepair |
475 |
|
|
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
476 |
gezelter |
1138 |
|
477 |
|
|
!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
478 |
chuckv |
648 |
#ifdef IS_MPI |
479 |
|
|
|
480 |
gezelter |
1138 |
if (update_nlist) then |
481 |
chuckv |
648 |
|
482 |
gezelter |
1138 |
!! save current configuration, construct neighbor list, |
483 |
|
|
!! and calculate forces |
484 |
gezelter |
1150 |
|
485 |
|
|
call saveNeighborList(nGroup, q_group) |
486 |
gezelter |
1138 |
|
487 |
|
|
neighborListSize = size(list) |
488 |
|
|
nlist = 0 |
489 |
|
|
|
490 |
gezelter |
1150 |
do i = 1, nrow_group |
491 |
gezelter |
1138 |
point(i) = nlist + 1 |
492 |
chuckv |
648 |
|
493 |
gezelter |
1150 |
do j = 1, ncol_group |
494 |
chuckv |
648 |
|
495 |
gezelter |
1150 |
call get_interatomic_vector(q_group_Row(:,i), & |
496 |
|
|
q_group_Col(:,j), d_grp, rgrpsq) |
497 |
chuckv |
648 |
|
498 |
gezelter |
1150 |
if (rgrpsq < rlistsq) then |
499 |
gezelter |
1138 |
nlist = nlist + 1 |
500 |
|
|
|
501 |
|
|
if (nlist > neighborListSize) then |
502 |
gezelter |
1150 |
call expandNeighborList(nGroup, listerror) |
503 |
gezelter |
1138 |
if (listerror /= 0) then |
504 |
|
|
error = -1 |
505 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
506 |
|
|
return |
507 |
|
|
end if |
508 |
|
|
neighborListSize = size(list) |
509 |
|
|
endif |
510 |
|
|
|
511 |
|
|
list(nlist) = j |
512 |
|
|
|
513 |
gezelter |
1150 |
do ia = groupStart(i), groupStart(i+1)-1 |
514 |
|
|
atom1 = groupList(ia) |
515 |
|
|
|
516 |
|
|
prepair_inner: do jb = groupStart(j), groupStart(j+1)-1 |
517 |
|
|
atom2 = groupList(jb) |
518 |
|
|
|
519 |
|
|
if (skipThisPair(atom1, atom2)) cycle prepair_inner |
520 |
|
|
|
521 |
|
|
call get_interatomic_vector(q_Row(:,atom1), & |
522 |
|
|
q_Col(:,atom2), d_atm, ratmsq) |
523 |
|
|
|
524 |
|
|
call do_prepair(atom1, atom2, ratmsq, d_atm, & |
525 |
|
|
rgrpsq, d_grp, do_pot, do_stress, & |
526 |
|
|
u_l, A, f, t, pot_local) |
527 |
|
|
|
528 |
|
|
enddo prepair_inner |
529 |
|
|
enddo |
530 |
|
|
end if |
531 |
|
|
enddo |
532 |
gezelter |
1138 |
enddo |
533 |
gezelter |
1150 |
point(nrow_group + 1) = nlist + 1 |
534 |
|
|
|
535 |
gezelter |
1138 |
else !! (of update_check) |
536 |
|
|
|
537 |
|
|
! use the list to find the neighbors |
538 |
gezelter |
1150 |
do i = 1, nrow_group |
539 |
gezelter |
1138 |
JBEG = POINT(i) |
540 |
|
|
JEND = POINT(i+1) - 1 |
541 |
gezelter |
1150 |
! check that group i has neighbors |
542 |
gezelter |
1138 |
if (jbeg .le. jend) then |
543 |
|
|
|
544 |
|
|
do jnab = jbeg, jend |
545 |
|
|
j = list(jnab) |
546 |
|
|
|
547 |
gezelter |
1150 |
do ia = groupStart(i), groupStart(i+1)-1 |
548 |
|
|
atom1 = groupList(ia) |
549 |
|
|
|
550 |
|
|
do jb = groupStart(j), groupStart(j+1)-1 |
551 |
|
|
atom2 = groupList(jb) |
552 |
|
|
|
553 |
|
|
call get_interatomic_vector(q_Row(:,atom1), & |
554 |
|
|
q_Col(:,atom2), d_atm, ratmsq) |
555 |
|
|
|
556 |
|
|
call do_prepair(atom1, atom2, ratmsq, d_atm, & |
557 |
|
|
rgrpsq, d_grp, do_pot, do_stress, & |
558 |
|
|
u_l, A, f, t, pot_local) |
559 |
|
|
|
560 |
|
|
enddo |
561 |
|
|
enddo |
562 |
gezelter |
1138 |
enddo |
563 |
chuckv |
648 |
endif |
564 |
gezelter |
1138 |
enddo |
565 |
|
|
endif |
566 |
chuckv |
648 |
|
567 |
|
|
#else |
568 |
gezelter |
1150 |
|
569 |
gezelter |
1138 |
if (update_nlist) then |
570 |
chuckv |
648 |
|
571 |
gezelter |
1150 |
!! save current configuration, construct neighbor list, |
572 |
|
|
!! and calculate forces |
573 |
gezelter |
1138 |
|
574 |
gezelter |
1150 |
call saveNeighborList(nGroup, q_group) |
575 |
|
|
|
576 |
gezelter |
1138 |
neighborListSize = size(list) |
577 |
gezelter |
1150 |
nlist = 0 |
578 |
gezelter |
1138 |
|
579 |
gezelter |
1150 |
do i = 1, nGroup-1 |
580 |
gezelter |
1138 |
point(i) = nlist + 1 |
581 |
chuckv |
648 |
|
582 |
gezelter |
1150 |
do j = i+1, nGroup |
583 |
gezelter |
1138 |
|
584 |
gezelter |
1150 |
call get_interatomic_vector(q_group(:,i), & |
585 |
|
|
q_group(:,j), d_grp, rgrpsq) |
586 |
gezelter |
1138 |
|
587 |
gezelter |
1150 |
if (rgrpsq < rlistsq) then |
588 |
gezelter |
1138 |
nlist = nlist + 1 |
589 |
|
|
|
590 |
|
|
if (nlist > neighborListSize) then |
591 |
gezelter |
1150 |
call expandNeighborList(nGroup, listerror) |
592 |
gezelter |
1138 |
if (listerror /= 0) then |
593 |
|
|
error = -1 |
594 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
595 |
|
|
return |
596 |
|
|
end if |
597 |
|
|
neighborListSize = size(list) |
598 |
|
|
endif |
599 |
|
|
|
600 |
|
|
list(nlist) = j |
601 |
|
|
|
602 |
gezelter |
1150 |
do ia = groupStart(i), groupStart(i+1)-1 |
603 |
|
|
atom1 = groupList(ia) |
604 |
|
|
|
605 |
|
|
prepair_inner: do jb = groupStart(j), groupStart(j+1)-1 |
606 |
|
|
atom2 = groupList(jb) |
607 |
|
|
|
608 |
|
|
if (skipThisPair(atom1, atom2)) cycle prepair_inner |
609 |
|
|
|
610 |
|
|
call get_interatomic_vector(q(:,atom1), & |
611 |
|
|
q(:,atom2), d_atm, ratmsq) |
612 |
|
|
|
613 |
|
|
call do_prepair(atom1, atom2, ratmsq, d_atm, & |
614 |
|
|
rgrpsq, d_grp, do_pot, do_stress, & |
615 |
|
|
u_l, A, f, t, pot) |
616 |
|
|
|
617 |
|
|
enddo prepair_inner |
618 |
|
|
enddo |
619 |
|
|
end if |
620 |
|
|
enddo |
621 |
gezelter |
1138 |
enddo |
622 |
gezelter |
1150 |
point(nGroup) = nlist + 1 |
623 |
|
|
|
624 |
|
|
else !! (of update_check) |
625 |
gezelter |
1138 |
|
626 |
|
|
! use the list to find the neighbors |
627 |
gezelter |
1150 |
do i = 1, nGroup-1 |
628 |
gezelter |
1138 |
JBEG = POINT(i) |
629 |
|
|
JEND = POINT(i+1) - 1 |
630 |
gezelter |
1150 |
! check that group i has neighbors |
631 |
gezelter |
1138 |
if (jbeg .le. jend) then |
632 |
chuckv |
648 |
|
633 |
gezelter |
1138 |
do jnab = jbeg, jend |
634 |
|
|
j = list(jnab) |
635 |
|
|
|
636 |
gezelter |
1150 |
do ia = groupStart(i), groupStart(i+1)-1 |
637 |
|
|
atom1 = groupList(ia) |
638 |
|
|
|
639 |
|
|
do jb = groupStart(j), groupStart(j+1)-1 |
640 |
|
|
atom2 = groupList(jb) |
641 |
|
|
|
642 |
|
|
call get_interatomic_vector(q(:,atom1), & |
643 |
|
|
q(:,atom2), d_atm, ratmsq) |
644 |
|
|
|
645 |
|
|
call do_prepair(atom1, atom2, ratmsq, d_atm, & |
646 |
|
|
rgrpsq, d_grp, do_pot, do_stress, & |
647 |
|
|
u_l, A, f, t, pot) |
648 |
|
|
|
649 |
|
|
enddo |
650 |
|
|
enddo |
651 |
gezelter |
1138 |
enddo |
652 |
chuckv |
648 |
endif |
653 |
gezelter |
1138 |
enddo |
654 |
|
|
endif |
655 |
gezelter |
1150 |
|
656 |
chuckv |
648 |
#endif |
657 |
gezelter |
1150 |
|
658 |
gezelter |
1138 |
!! Do rest of preforce calculations |
659 |
|
|
!! do necessary preforce calculations |
660 |
|
|
call do_preforce(nlocal,pot) |
661 |
|
|
! we have already updated the neighbor list set it to false... |
662 |
|
|
update_nlist = .false. |
663 |
mmeineke |
377 |
else |
664 |
chuckv |
648 |
!! See if we need to update neighbor lists for non pre-pair |
665 |
gezelter |
1150 |
call checkNeighborList(nGroup, q_group, listSkin, update_nlist) |
666 |
mmeineke |
377 |
endif |
667 |
gezelter |
1138 |
|
668 |
|
|
!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>> |
669 |
|
|
|
670 |
mmeineke |
377 |
#ifdef IS_MPI |
671 |
|
|
|
672 |
|
|
if (update_nlist) then |
673 |
gezelter |
1150 |
|
674 |
mmeineke |
377 |
!! save current configuration, construct neighbor list, |
675 |
|
|
!! and calculate forces |
676 |
|
|
|
677 |
gezelter |
1150 |
call saveNeighborList(nGroup, q_group) |
678 |
|
|
|
679 |
mmeineke |
377 |
neighborListSize = size(list) |
680 |
|
|
nlist = 0 |
681 |
|
|
|
682 |
gezelter |
1150 |
do i = 1, nrow_group |
683 |
gezelter |
1169 |
|
684 |
mmeineke |
377 |
point(i) = nlist + 1 |
685 |
gezelter |
1169 |
|
686 |
|
|
n_in_i = groupStart(i+1) - groupStart(i) |
687 |
mmeineke |
377 |
|
688 |
gezelter |
1150 |
do j = 1, ncol_group |
689 |
mmeineke |
377 |
|
690 |
gezelter |
1150 |
call get_interatomic_vector(q_group_Row(:,i), & |
691 |
|
|
q_group_Col(:,j), d_grp, rgrpsq) |
692 |
mmeineke |
377 |
|
693 |
gezelter |
1150 |
if (rgrpsq < rlistsq) then |
694 |
mmeineke |
377 |
nlist = nlist + 1 |
695 |
|
|
|
696 |
|
|
if (nlist > neighborListSize) then |
697 |
gezelter |
1150 |
call expandNeighborList(nGroup, listerror) |
698 |
mmeineke |
377 |
if (listerror /= 0) then |
699 |
|
|
error = -1 |
700 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
701 |
|
|
return |
702 |
|
|
end if |
703 |
|
|
neighborListSize = size(list) |
704 |
|
|
endif |
705 |
|
|
|
706 |
|
|
list(nlist) = j |
707 |
mmeineke |
626 |
|
708 |
gezelter |
1169 |
vij = 0.0d0 |
709 |
|
|
|
710 |
gezelter |
1150 |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
711 |
|
|
in_switching_region) |
712 |
gezelter |
1169 |
|
713 |
|
|
n_in_j = groupStart(j+1) - groupStart(j) |
714 |
gezelter |
1150 |
|
715 |
|
|
do ia = groupStart(i), groupStart(i+1)-1 |
716 |
|
|
atom1 = groupList(ia) |
717 |
|
|
|
718 |
|
|
inner: do jb = groupStart(j), groupStart(j+1)-1 |
719 |
gezelter |
1163 |
atom2 = groupList(jb) |
720 |
|
|
|
721 |
gezelter |
1150 |
if (skipThisPair(atom1, atom2)) cycle inner |
722 |
|
|
|
723 |
gezelter |
1169 |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
724 |
|
|
d_atm(1:3) = d_grp(1:3) |
725 |
|
|
ratmsq = rgrpsq |
726 |
|
|
else |
727 |
|
|
call get_interatomic_vector(q_Row(:,atom1), & |
728 |
|
|
q_Col(:,atom2), d_atm, ratmsq) |
729 |
|
|
endif |
730 |
gezelter |
1150 |
|
731 |
|
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
732 |
|
|
do_pot, do_stress, & |
733 |
|
|
u_l, A, f, t, pot_local, vpair) |
734 |
|
|
|
735 |
gezelter |
1169 |
vij = vij + vpair |
736 |
gezelter |
1150 |
enddo inner |
737 |
|
|
enddo |
738 |
|
|
|
739 |
|
|
if (in_switching_region) then |
740 |
gezelter |
1169 |
swderiv = vij*dswdr/rgrp |
741 |
gezelter |
1150 |
|
742 |
|
|
do ia=groupStart(i), groupStart(i+1)-1 |
743 |
|
|
atom1=groupList(ia) |
744 |
|
|
mf = mfact(atom1) |
745 |
gezelter |
1169 |
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
746 |
|
|
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
747 |
|
|
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
748 |
gezelter |
1150 |
enddo |
749 |
|
|
|
750 |
|
|
do jb=groupStart(j), groupStart(j+1)-1 |
751 |
|
|
atom2=groupList(jb) |
752 |
|
|
mf = mfact(atom2) |
753 |
gezelter |
1169 |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
754 |
|
|
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
755 |
|
|
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
756 |
gezelter |
1150 |
enddo |
757 |
gezelter |
1138 |
endif |
758 |
gezelter |
1150 |
|
759 |
|
|
end if |
760 |
|
|
enddo |
761 |
mmeineke |
377 |
enddo |
762 |
gezelter |
1169 |
|
763 |
gezelter |
1150 |
point(nrow_group + 1) = nlist + 1 |
764 |
gezelter |
1138 |
|
765 |
mmeineke |
377 |
else !! (of update_check) |
766 |
gezelter |
1138 |
|
767 |
mmeineke |
377 |
! use the list to find the neighbors |
768 |
gezelter |
1150 |
do i = 1, nrow_group |
769 |
gezelter |
1169 |
|
770 |
|
|
n_in_i = groupStart(i+1) - groupStart(i) |
771 |
|
|
|
772 |
mmeineke |
377 |
JBEG = POINT(i) |
773 |
|
|
JEND = POINT(i+1) - 1 |
774 |
gezelter |
1150 |
! check that group i has neighbors |
775 |
mmeineke |
377 |
if (jbeg .le. jend) then |
776 |
|
|
|
777 |
|
|
do jnab = jbeg, jend |
778 |
|
|
j = list(jnab) |
779 |
gezelter |
1150 |
|
780 |
|
|
call get_interatomic_vector(q_group_Row(:,i), & |
781 |
|
|
q_group_Col(:,j), d_grp, rgrpsq) |
782 |
gezelter |
1138 |
|
783 |
gezelter |
1169 |
vij = 0.0d0 |
784 |
gezelter |
1150 |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
785 |
|
|
in_switching_region) |
786 |
gezelter |
1138 |
|
787 |
gezelter |
1169 |
n_in_j = groupStart(j+1) - groupStart(j) |
788 |
|
|
|
789 |
gezelter |
1150 |
do ia = groupStart(i), groupStart(i+1)-1 |
790 |
|
|
atom1 = groupList(ia) |
791 |
|
|
|
792 |
|
|
do jb = groupStart(j), groupStart(j+1)-1 |
793 |
|
|
atom2 = groupList(jb) |
794 |
|
|
|
795 |
gezelter |
1169 |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
796 |
|
|
d_atm(1:3) = d_grp(1:3) |
797 |
|
|
ratmsq = rgrpsq |
798 |
|
|
else |
799 |
|
|
call get_interatomic_vector(q_Row(:,atom1), & |
800 |
|
|
q_Col(:,atom2), d_atm, ratmsq) |
801 |
|
|
endif |
802 |
gezelter |
1150 |
|
803 |
|
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
804 |
|
|
do_pot, do_stress, & |
805 |
|
|
u_l, A, f, t, pot_local, vpair) |
806 |
|
|
|
807 |
gezelter |
1169 |
vij = vij + vpair |
808 |
gezelter |
1150 |
|
809 |
|
|
enddo |
810 |
|
|
enddo |
811 |
gezelter |
1138 |
|
812 |
gezelter |
1150 |
if (in_switching_region) then |
813 |
gezelter |
1169 |
swderiv = vij*dswdr/rgrp |
814 |
gezelter |
1150 |
|
815 |
|
|
do ia=groupStart(i), groupStart(i+1)-1 |
816 |
|
|
atom1=groupList(ia) |
817 |
|
|
mf = mfact(atom1) |
818 |
gezelter |
1169 |
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
819 |
|
|
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
820 |
|
|
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
821 |
gezelter |
1150 |
enddo |
822 |
|
|
|
823 |
|
|
do jb=groupStart(j), groupStart(j+1)-1 |
824 |
|
|
atom2=groupList(jb) |
825 |
|
|
mf = mfact(atom2) |
826 |
gezelter |
1169 |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
827 |
|
|
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
828 |
|
|
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
829 |
gezelter |
1150 |
enddo |
830 |
|
|
endif |
831 |
|
|
|
832 |
mmeineke |
377 |
enddo |
833 |
|
|
endif |
834 |
|
|
enddo |
835 |
|
|
endif |
836 |
|
|
|
837 |
|
|
#else |
838 |
gezelter |
1150 |
|
839 |
mmeineke |
377 |
if (update_nlist) then |
840 |
gezelter |
1138 |
|
841 |
gezelter |
1150 |
!! save current configuration, construct neighbor list, |
842 |
|
|
!! and calculate forces |
843 |
mmeineke |
377 |
|
844 |
gezelter |
1150 |
call saveNeighborList(nGroup, q_group) |
845 |
|
|
|
846 |
mmeineke |
377 |
neighborListSize = size(list) |
847 |
gezelter |
1150 |
nlist = 0 |
848 |
gezelter |
1138 |
|
849 |
gezelter |
1150 |
do i = 1, nGroup-1 |
850 |
gezelter |
1169 |
|
851 |
mmeineke |
377 |
point(i) = nlist + 1 |
852 |
gezelter |
1169 |
n_in_i = groupStart(i+1) - groupStart(i) |
853 |
mmeineke |
377 |
|
854 |
gezelter |
1150 |
do j = i+1, nGroup |
855 |
mmeineke |
377 |
|
856 |
gezelter |
1150 |
call get_interatomic_vector(q_group(:,i), & |
857 |
|
|
q_group(:,j), d_grp, rgrpsq) |
858 |
gezelter |
1138 |
|
859 |
gezelter |
1150 |
if (rgrpsq < rlistsq) then |
860 |
mmeineke |
377 |
nlist = nlist + 1 |
861 |
gezelter |
1138 |
|
862 |
mmeineke |
377 |
if (nlist > neighborListSize) then |
863 |
gezelter |
1150 |
call expandNeighborList(nGroup, listerror) |
864 |
mmeineke |
377 |
if (listerror /= 0) then |
865 |
|
|
error = -1 |
866 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
867 |
|
|
return |
868 |
|
|
end if |
869 |
|
|
neighborListSize = size(list) |
870 |
|
|
endif |
871 |
|
|
|
872 |
|
|
list(nlist) = j |
873 |
gezelter |
1150 |
|
874 |
gezelter |
1169 |
vij = 0.0d0 |
875 |
|
|
|
876 |
gezelter |
1150 |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
877 |
|
|
in_switching_region) |
878 |
mmeineke |
377 |
|
879 |
gezelter |
1169 |
n_in_j = groupStart(j+1) - groupStart(j) |
880 |
|
|
|
881 |
gezelter |
1150 |
do ia = groupStart(i), groupStart(i+1)-1 |
882 |
|
|
atom1 = groupList(ia) |
883 |
|
|
|
884 |
|
|
inner: do jb = groupStart(j), groupStart(j+1)-1 |
885 |
|
|
atom2 = groupList(jb) |
886 |
|
|
|
887 |
|
|
if (skipThisPair(atom1, atom2)) cycle inner |
888 |
|
|
|
889 |
gezelter |
1169 |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
890 |
|
|
d_atm(1:3) = d_grp(1:3) |
891 |
|
|
ratmsq = rgrpsq |
892 |
|
|
else |
893 |
|
|
call get_interatomic_vector(q(:,atom1), & |
894 |
|
|
q(:,atom2), d_atm, ratmsq) |
895 |
|
|
endif |
896 |
|
|
|
897 |
gezelter |
1150 |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
898 |
|
|
do_pot, do_stress, & |
899 |
|
|
u_l, A, f, t, pot, vpair) |
900 |
|
|
|
901 |
gezelter |
1169 |
vij = vij + vpair |
902 |
gezelter |
1150 |
|
903 |
|
|
enddo inner |
904 |
|
|
enddo |
905 |
|
|
|
906 |
|
|
if (in_switching_region) then |
907 |
gezelter |
1169 |
swderiv = vij*dswdr/rgrp |
908 |
gezelter |
1150 |
do ia=groupStart(i), groupStart(i+1)-1 |
909 |
|
|
atom1=groupList(ia) |
910 |
|
|
mf = mfact(atom1) |
911 |
gezelter |
1169 |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
912 |
|
|
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
913 |
|
|
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
914 |
gezelter |
1150 |
enddo |
915 |
|
|
|
916 |
|
|
do jb=groupStart(j), groupStart(j+1)-1 |
917 |
|
|
atom2=groupList(jb) |
918 |
|
|
mf = mfact(atom2) |
919 |
gezelter |
1169 |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
920 |
|
|
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
921 |
|
|
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
922 |
gezelter |
1150 |
enddo |
923 |
gezelter |
1138 |
endif |
924 |
gezelter |
1150 |
|
925 |
|
|
end if |
926 |
|
|
enddo |
927 |
mmeineke |
377 |
enddo |
928 |
gezelter |
1150 |
point(nGroup) = nlist + 1 |
929 |
mmeineke |
377 |
|
930 |
gezelter |
1150 |
else !! (of update_check) |
931 |
mmeineke |
377 |
|
932 |
|
|
! use the list to find the neighbors |
933 |
gezelter |
1150 |
do i = 1, nGroup-1 |
934 |
gezelter |
1169 |
|
935 |
|
|
n_in_i = groupStart(i+1) - groupStart(i) |
936 |
|
|
|
937 |
mmeineke |
377 |
JBEG = POINT(i) |
938 |
|
|
JEND = POINT(i+1) - 1 |
939 |
gezelter |
1150 |
! check that group i has neighbors |
940 |
mmeineke |
377 |
if (jbeg .le. jend) then |
941 |
|
|
|
942 |
|
|
do jnab = jbeg, jend |
943 |
|
|
j = list(jnab) |
944 |
gezelter |
1169 |
|
945 |
gezelter |
1150 |
call get_interatomic_vector(q_group(:,i), & |
946 |
|
|
q_group(:,j), d_grp, rgrpsq) |
947 |
gezelter |
1138 |
|
948 |
gezelter |
1169 |
vij = 0.0d0 |
949 |
|
|
|
950 |
gezelter |
1150 |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
951 |
|
|
in_switching_region) |
952 |
gezelter |
1169 |
|
953 |
|
|
n_in_j = groupStart(j+1) - groupStart(j) |
954 |
|
|
|
955 |
gezelter |
1150 |
do ia = groupStart(i), groupStart(i+1)-1 |
956 |
|
|
atom1 = groupList(ia) |
957 |
|
|
|
958 |
|
|
do jb = groupStart(j), groupStart(j+1)-1 |
959 |
|
|
atom2 = groupList(jb) |
960 |
|
|
|
961 |
gezelter |
1169 |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
962 |
|
|
d_atm(1:3) = d_grp(1:3) |
963 |
|
|
ratmsq = rgrpsq |
964 |
|
|
else |
965 |
|
|
call get_interatomic_vector(q(:,atom1), & |
966 |
|
|
q(:,atom2), d_atm, ratmsq) |
967 |
|
|
endif |
968 |
gezelter |
1150 |
|
969 |
|
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
970 |
|
|
do_pot, do_stress, & |
971 |
|
|
u_l, A, f, t, pot, vpair) |
972 |
|
|
|
973 |
gezelter |
1169 |
vij = vij + vpair |
974 |
|
|
|
975 |
gezelter |
1150 |
enddo |
976 |
|
|
enddo |
977 |
|
|
|
978 |
|
|
if (in_switching_region) then |
979 |
gezelter |
1169 |
swderiv = vij*dswdr/rgrp |
980 |
gezelter |
1150 |
|
981 |
|
|
do ia=groupStart(i), groupStart(i+1)-1 |
982 |
|
|
atom1=groupList(ia) |
983 |
|
|
mf = mfact(atom1) |
984 |
gezelter |
1169 |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
985 |
|
|
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
986 |
|
|
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
987 |
gezelter |
1150 |
enddo |
988 |
|
|
|
989 |
|
|
do jb=groupStart(j), groupStart(j+1)-1 |
990 |
|
|
atom2=groupList(jb) |
991 |
|
|
mf = mfact(atom2) |
992 |
gezelter |
1169 |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
993 |
|
|
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
994 |
|
|
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
995 |
gezelter |
1150 |
enddo |
996 |
gezelter |
1138 |
endif |
997 |
mmeineke |
377 |
enddo |
998 |
|
|
endif |
999 |
|
|
enddo |
1000 |
|
|
endif |
1001 |
gezelter |
1169 |
|
1002 |
mmeineke |
377 |
#endif |
1003 |
|
|
|
1004 |
|
|
! phew, done with main loop. |
1005 |
gezelter |
1138 |
|
1006 |
|
|
!! Do timing |
1007 |
chuckv |
694 |
#ifdef PROFILE |
1008 |
|
|
call cpu_time(forceTimeFinal) |
1009 |
|
|
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
1010 |
gezelter |
1150 |
#endif |
1011 |
gezelter |
1138 |
|
1012 |
mmeineke |
377 |
#ifdef IS_MPI |
1013 |
|
|
!!distribute forces |
1014 |
gezelter |
1138 |
|
1015 |
chuckv |
438 |
f_temp = 0.0_dp |
1016 |
|
|
call scatter(f_Row,f_temp,plan_row3d) |
1017 |
|
|
do i = 1,nlocal |
1018 |
|
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
1019 |
|
|
end do |
1020 |
gezelter |
1138 |
|
1021 |
chuckv |
438 |
f_temp = 0.0_dp |
1022 |
mmeineke |
377 |
call scatter(f_Col,f_temp,plan_col3d) |
1023 |
|
|
do i = 1,nlocal |
1024 |
|
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
1025 |
|
|
end do |
1026 |
|
|
|
1027 |
chuckv |
900 |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
1028 |
chuckv |
438 |
t_temp = 0.0_dp |
1029 |
|
|
call scatter(t_Row,t_temp,plan_row3d) |
1030 |
|
|
do i = 1,nlocal |
1031 |
|
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
1032 |
|
|
end do |
1033 |
|
|
t_temp = 0.0_dp |
1034 |
mmeineke |
377 |
call scatter(t_Col,t_temp,plan_col3d) |
1035 |
|
|
|
1036 |
|
|
do i = 1,nlocal |
1037 |
|
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
1038 |
|
|
end do |
1039 |
|
|
endif |
1040 |
|
|
|
1041 |
|
|
if (do_pot) then |
1042 |
|
|
! scatter/gather pot_row into the members of my column |
1043 |
|
|
call scatter(pot_Row, pot_Temp, plan_row) |
1044 |
gezelter |
1138 |
|
1045 |
mmeineke |
377 |
! scatter/gather pot_local into all other procs |
1046 |
|
|
! add resultant to get total pot |
1047 |
|
|
do i = 1, nlocal |
1048 |
|
|
pot_local = pot_local + pot_Temp(i) |
1049 |
|
|
enddo |
1050 |
chuckv |
439 |
|
1051 |
|
|
pot_Temp = 0.0_DP |
1052 |
gezelter |
1138 |
|
1053 |
mmeineke |
377 |
call scatter(pot_Col, pot_Temp, plan_col) |
1054 |
|
|
do i = 1, nlocal |
1055 |
|
|
pot_local = pot_local + pot_Temp(i) |
1056 |
|
|
enddo |
1057 |
gezelter |
1150 |
|
1058 |
gezelter |
1138 |
endif |
1059 |
mmeineke |
377 |
#endif |
1060 |
gezelter |
1138 |
|
1061 |
chuckv |
900 |
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
1062 |
mmeineke |
377 |
|
1063 |
chuckv |
900 |
if (FF_uses_RF .and. SIM_uses_RF) then |
1064 |
gezelter |
1138 |
|
1065 |
mmeineke |
377 |
#ifdef IS_MPI |
1066 |
|
|
call scatter(rf_Row,rf,plan_row3d) |
1067 |
|
|
call scatter(rf_Col,rf_Temp,plan_col3d) |
1068 |
|
|
do i = 1,nlocal |
1069 |
|
|
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
1070 |
|
|
end do |
1071 |
|
|
#endif |
1072 |
|
|
|
1073 |
chuckv |
898 |
do i = 1, nLocal |
1074 |
gezelter |
1138 |
|
1075 |
mmeineke |
377 |
rfpot = 0.0_DP |
1076 |
|
|
#ifdef IS_MPI |
1077 |
|
|
me_i = atid_row(i) |
1078 |
|
|
#else |
1079 |
|
|
me_i = atid(i) |
1080 |
|
|
#endif |
1081 |
gezelter |
1138 |
|
1082 |
chuckv |
900 |
if (PropertyMap(me_i)%is_DP) then |
1083 |
gezelter |
1138 |
|
1084 |
chuckv |
900 |
mu_i = PropertyMap(me_i)%dipole_moment |
1085 |
gezelter |
1138 |
|
1086 |
mmeineke |
377 |
!! The reaction field needs to include a self contribution |
1087 |
|
|
!! to the field: |
1088 |
chuckv |
900 |
call accumulate_self_rf(i, mu_i, u_l) |
1089 |
mmeineke |
377 |
!! Get the reaction field contribution to the |
1090 |
|
|
!! potential and torques: |
1091 |
|
|
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
1092 |
|
|
#ifdef IS_MPI |
1093 |
|
|
pot_local = pot_local + rfpot |
1094 |
|
|
#else |
1095 |
|
|
pot = pot + rfpot |
1096 |
|
|
|
1097 |
|
|
#endif |
1098 |
|
|
endif |
1099 |
|
|
enddo |
1100 |
|
|
endif |
1101 |
|
|
endif |
1102 |
gezelter |
1138 |
|
1103 |
|
|
|
1104 |
mmeineke |
377 |
#ifdef IS_MPI |
1105 |
gezelter |
1138 |
|
1106 |
mmeineke |
377 |
if (do_pot) then |
1107 |
chuckv |
441 |
pot = pot + pot_local |
1108 |
mmeineke |
377 |
!! we assume the c code will do the allreduce to get the total potential |
1109 |
|
|
!! we could do it right here if we needed to... |
1110 |
|
|
endif |
1111 |
gezelter |
1138 |
|
1112 |
mmeineke |
377 |
if (do_stress) then |
1113 |
gezelter |
1138 |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
1114 |
mmeineke |
377 |
mpi_comm_world,mpi_err) |
1115 |
chuckv |
470 |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
1116 |
mmeineke |
377 |
mpi_comm_world,mpi_err) |
1117 |
|
|
endif |
1118 |
gezelter |
1138 |
|
1119 |
mmeineke |
377 |
#else |
1120 |
gezelter |
1138 |
|
1121 |
mmeineke |
377 |
if (do_stress) then |
1122 |
|
|
tau = tau_Temp |
1123 |
|
|
virial = virial_Temp |
1124 |
|
|
endif |
1125 |
mmeineke |
887 |
|
1126 |
mmeineke |
377 |
#endif |
1127 |
mmeineke |
887 |
|
1128 |
|
|
|
1129 |
mmeineke |
377 |
end subroutine do_force_loop |
1130 |
gezelter |
1150 |
|
1131 |
gezelter |
1138 |
|
1132 |
gezelter |
1150 |
subroutine do_pair(i, j, rijsq, d, sw, do_pot, do_stress, & |
1133 |
|
|
u_l, A, f, t, pot, vpair) |
1134 |
mmeineke |
377 |
|
1135 |
gezelter |
1150 |
real( kind = dp ) :: pot, vpair, sw |
1136 |
gezelter |
1138 |
real( kind = dp ), dimension(nLocal) :: mfact |
1137 |
chuckv |
898 |
real( kind = dp ), dimension(3,nLocal) :: u_l |
1138 |
gezelter |
1138 |
real( kind = dp ), dimension(9,nLocal) :: A |
1139 |
|
|
real( kind = dp ), dimension(3,nLocal) :: f |
1140 |
|
|
real( kind = dp ), dimension(3,nLocal) :: t |
1141 |
mmeineke |
377 |
|
1142 |
|
|
logical, intent(inout) :: do_pot, do_stress |
1143 |
|
|
integer, intent(in) :: i, j |
1144 |
gezelter |
1150 |
real ( kind = dp ), intent(inout) :: rijsq |
1145 |
|
|
real ( kind = dp ) :: r |
1146 |
|
|
real ( kind = dp ), intent(inout) :: d(3) |
1147 |
mmeineke |
377 |
integer :: me_i, me_j |
1148 |
gezelter |
946 |
|
1149 |
mmeineke |
377 |
r = sqrt(rijsq) |
1150 |
gezelter |
1163 |
vpair = 0.0d0 |
1151 |
mmeineke |
377 |
|
1152 |
|
|
#ifdef IS_MPI |
1153 |
gezelter |
490 |
if (tagRow(i) .eq. tagColumn(j)) then |
1154 |
|
|
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
1155 |
|
|
endif |
1156 |
mmeineke |
377 |
me_i = atid_row(i) |
1157 |
|
|
me_j = atid_col(j) |
1158 |
|
|
#else |
1159 |
|
|
me_i = atid(i) |
1160 |
|
|
me_j = atid(j) |
1161 |
|
|
#endif |
1162 |
chuckv |
894 |
|
1163 |
chuckv |
900 |
if (FF_uses_LJ .and. SIM_uses_LJ) then |
1164 |
gezelter |
946 |
|
1165 |
|
|
if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then |
1166 |
gezelter |
1163 |
!write(*,*) 'calling lj with' |
1167 |
|
|
!write(*,*) i, j, r, rijsq |
1168 |
|
|
!write(*,'(3es12.3)') d(1), d(2), d(3) |
1169 |
|
|
!write(*,'(3es12.3)') sw, vpair, pot |
1170 |
|
|
!write(*,*) |
1171 |
|
|
|
1172 |
gezelter |
1150 |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, pot, f, do_pot, & |
1173 |
|
|
do_stress) |
1174 |
gezelter |
946 |
endif |
1175 |
|
|
|
1176 |
mmeineke |
377 |
endif |
1177 |
gezelter |
946 |
|
1178 |
|
|
if (FF_uses_charges .and. SIM_uses_charges) then |
1179 |
|
|
|
1180 |
|
|
if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then |
1181 |
gezelter |
1150 |
call do_charge_pair(i, j, d, r, rijsq, sw, vpair, pot, f, do_pot, & |
1182 |
|
|
do_stress) |
1183 |
gezelter |
946 |
endif |
1184 |
|
|
|
1185 |
|
|
endif |
1186 |
|
|
|
1187 |
chuckv |
900 |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
1188 |
mmeineke |
377 |
|
1189 |
chuckv |
900 |
if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then |
1190 |
gezelter |
1150 |
call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, pot, u_l, f, t, & |
1191 |
mmeineke |
377 |
do_pot, do_stress) |
1192 |
chuckv |
900 |
if (FF_uses_RF .and. SIM_uses_RF) then |
1193 |
gezelter |
1160 |
call accumulate_rf(i, j, r, u_l, sw) |
1194 |
|
|
call rf_correct_forces(i, j, d, r, u_l, sw, f, do_stress) |
1195 |
gezelter |
946 |
endif |
1196 |
mmeineke |
377 |
endif |
1197 |
gezelter |
946 |
|
1198 |
mmeineke |
377 |
endif |
1199 |
|
|
|
1200 |
chuckv |
900 |
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
1201 |
mmeineke |
377 |
|
1202 |
chuckv |
900 |
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
1203 |
gezelter |
1150 |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, pot, A, f, t, & |
1204 |
mmeineke |
377 |
do_pot, do_stress) |
1205 |
|
|
endif |
1206 |
gezelter |
946 |
|
1207 |
mmeineke |
377 |
endif |
1208 |
|
|
|
1209 |
|
|
|
1210 |
chuckv |
900 |
if (FF_uses_GB .and. SIM_uses_GB) then |
1211 |
mmeineke |
377 |
|
1212 |
chuckv |
900 |
if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then |
1213 |
gezelter |
1150 |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, pot, u_l, f, t, & |
1214 |
mmeineke |
377 |
do_pot, do_stress) |
1215 |
|
|
endif |
1216 |
chuckv |
894 |
|
1217 |
mmeineke |
377 |
endif |
1218 |
gezelter |
946 |
|
1219 |
|
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1220 |
|
|
|
1221 |
|
|
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
1222 |
gezelter |
1150 |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, pot, f, & |
1223 |
|
|
do_pot, do_stress) |
1224 |
gezelter |
946 |
endif |
1225 |
|
|
|
1226 |
|
|
endif |
1227 |
gezelter |
1150 |
|
1228 |
mmeineke |
377 |
end subroutine do_pair |
1229 |
|
|
|
1230 |
gezelter |
1138 |
subroutine do_prepair(i, j, rijsq, d, rcijsq, dc, & |
1231 |
|
|
do_pot, do_stress, u_l, A, f, t, pot) |
1232 |
chuckv |
631 |
real( kind = dp ) :: pot |
1233 |
chuckv |
898 |
real( kind = dp ), dimension(3,nLocal) :: u_l |
1234 |
|
|
real (kind=dp), dimension(9,nLocal) :: A |
1235 |
|
|
real (kind=dp), dimension(3,nLocal) :: f |
1236 |
|
|
real (kind=dp), dimension(3,nLocal) :: t |
1237 |
chuckv |
631 |
|
1238 |
|
|
logical, intent(inout) :: do_pot, do_stress |
1239 |
|
|
integer, intent(in) :: i, j |
1240 |
gezelter |
1138 |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
1241 |
|
|
real ( kind = dp ) :: r, rc |
1242 |
|
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1243 |
chuckv |
631 |
|
1244 |
|
|
logical :: is_EAM_i, is_EAM_j |
1245 |
|
|
|
1246 |
|
|
integer :: me_i, me_j |
1247 |
|
|
|
1248 |
gezelter |
1138 |
|
1249 |
|
|
r = sqrt(rijsq) |
1250 |
|
|
if (SIM_uses_molecular_cutoffs) then |
1251 |
|
|
rc = sqrt(rcijsq) |
1252 |
|
|
else |
1253 |
|
|
rc = r |
1254 |
|
|
endif |
1255 |
chuckv |
631 |
|
1256 |
chuckv |
669 |
|
1257 |
chuckv |
631 |
#ifdef IS_MPI |
1258 |
|
|
if (tagRow(i) .eq. tagColumn(j)) then |
1259 |
|
|
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
1260 |
|
|
endif |
1261 |
|
|
|
1262 |
|
|
me_i = atid_row(i) |
1263 |
|
|
me_j = atid_col(j) |
1264 |
|
|
|
1265 |
|
|
#else |
1266 |
|
|
|
1267 |
|
|
me_i = atid(i) |
1268 |
|
|
me_j = atid(j) |
1269 |
|
|
|
1270 |
|
|
#endif |
1271 |
chuckv |
673 |
|
1272 |
chuckv |
900 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1273 |
|
|
|
1274 |
|
|
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
1275 |
chuckv |
648 |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1276 |
chuckv |
900 |
|
1277 |
chuckv |
631 |
endif |
1278 |
chuckv |
900 |
|
1279 |
chuckv |
673 |
end subroutine do_prepair |
1280 |
chuckv |
648 |
|
1281 |
|
|
|
1282 |
|
|
|
1283 |
chuckv |
673 |
|
1284 |
gezelter |
1138 |
subroutine do_preforce(nlocal,pot) |
1285 |
|
|
integer :: nlocal |
1286 |
|
|
real( kind = dp ) :: pot |
1287 |
|
|
|
1288 |
|
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1289 |
|
|
call calc_EAM_preforce_Frho(nlocal,pot) |
1290 |
|
|
endif |
1291 |
|
|
|
1292 |
|
|
|
1293 |
|
|
end subroutine do_preforce |
1294 |
|
|
|
1295 |
|
|
|
1296 |
|
|
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
1297 |
|
|
|
1298 |
|
|
real (kind = dp), dimension(3) :: q_i |
1299 |
|
|
real (kind = dp), dimension(3) :: q_j |
1300 |
|
|
real ( kind = dp ), intent(out) :: r_sq |
1301 |
|
|
real( kind = dp ) :: d(3), scaled(3) |
1302 |
|
|
integer i |
1303 |
|
|
|
1304 |
|
|
d(1:3) = q_j(1:3) - q_i(1:3) |
1305 |
|
|
|
1306 |
|
|
! Wrap back into periodic box if necessary |
1307 |
|
|
if ( SIM_uses_PBC ) then |
1308 |
mmeineke |
377 |
|
1309 |
gezelter |
1138 |
if( .not.boxIsOrthorhombic ) then |
1310 |
|
|
! calc the scaled coordinates. |
1311 |
|
|
|
1312 |
|
|
scaled = matmul(HmatInv, d) |
1313 |
|
|
|
1314 |
|
|
! wrap the scaled coordinates |
1315 |
|
|
|
1316 |
|
|
scaled = scaled - anint(scaled) |
1317 |
|
|
|
1318 |
|
|
|
1319 |
|
|
! calc the wrapped real coordinates from the wrapped scaled |
1320 |
|
|
! coordinates |
1321 |
|
|
|
1322 |
|
|
d = matmul(Hmat,scaled) |
1323 |
|
|
|
1324 |
|
|
else |
1325 |
|
|
! calc the scaled coordinates. |
1326 |
|
|
|
1327 |
|
|
do i = 1, 3 |
1328 |
|
|
scaled(i) = d(i) * HmatInv(i,i) |
1329 |
|
|
|
1330 |
|
|
! wrap the scaled coordinates |
1331 |
|
|
|
1332 |
|
|
scaled(i) = scaled(i) - anint(scaled(i)) |
1333 |
|
|
|
1334 |
|
|
! calc the wrapped real coordinates from the wrapped scaled |
1335 |
|
|
! coordinates |
1336 |
|
|
|
1337 |
|
|
d(i) = scaled(i)*Hmat(i,i) |
1338 |
|
|
enddo |
1339 |
|
|
endif |
1340 |
|
|
|
1341 |
|
|
endif |
1342 |
|
|
|
1343 |
|
|
r_sq = dot_product(d,d) |
1344 |
|
|
|
1345 |
|
|
end subroutine get_interatomic_vector |
1346 |
mmeineke |
377 |
|
1347 |
gezelter |
1138 |
subroutine zero_work_arrays() |
1348 |
|
|
|
1349 |
|
|
#ifdef IS_MPI |
1350 |
|
|
|
1351 |
|
|
q_Row = 0.0_dp |
1352 |
|
|
q_Col = 0.0_dp |
1353 |
mmeineke |
377 |
|
1354 |
gezelter |
1150 |
q_group_Row = 0.0_dp |
1355 |
|
|
q_group_Col = 0.0_dp |
1356 |
gezelter |
1138 |
|
1357 |
|
|
u_l_Row = 0.0_dp |
1358 |
|
|
u_l_Col = 0.0_dp |
1359 |
|
|
|
1360 |
|
|
A_Row = 0.0_dp |
1361 |
|
|
A_Col = 0.0_dp |
1362 |
|
|
|
1363 |
|
|
f_Row = 0.0_dp |
1364 |
|
|
f_Col = 0.0_dp |
1365 |
|
|
f_Temp = 0.0_dp |
1366 |
|
|
|
1367 |
|
|
t_Row = 0.0_dp |
1368 |
|
|
t_Col = 0.0_dp |
1369 |
|
|
t_Temp = 0.0_dp |
1370 |
|
|
|
1371 |
|
|
pot_Row = 0.0_dp |
1372 |
|
|
pot_Col = 0.0_dp |
1373 |
|
|
pot_Temp = 0.0_dp |
1374 |
|
|
|
1375 |
|
|
rf_Row = 0.0_dp |
1376 |
|
|
rf_Col = 0.0_dp |
1377 |
|
|
rf_Temp = 0.0_dp |
1378 |
|
|
|
1379 |
mmeineke |
377 |
#endif |
1380 |
chuckv |
673 |
|
1381 |
gezelter |
1138 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1382 |
|
|
call clean_EAM() |
1383 |
|
|
endif |
1384 |
|
|
|
1385 |
|
|
rf = 0.0_dp |
1386 |
|
|
tau_Temp = 0.0_dp |
1387 |
|
|
virial_Temp = 0.0_dp |
1388 |
|
|
end subroutine zero_work_arrays |
1389 |
|
|
|
1390 |
|
|
function skipThisPair(atom1, atom2) result(skip_it) |
1391 |
|
|
integer, intent(in) :: atom1 |
1392 |
|
|
integer, intent(in), optional :: atom2 |
1393 |
|
|
logical :: skip_it |
1394 |
|
|
integer :: unique_id_1, unique_id_2 |
1395 |
|
|
integer :: me_i,me_j |
1396 |
|
|
integer :: i |
1397 |
|
|
|
1398 |
|
|
skip_it = .false. |
1399 |
|
|
|
1400 |
|
|
!! there are a number of reasons to skip a pair or a particle |
1401 |
|
|
!! mostly we do this to exclude atoms who are involved in short |
1402 |
|
|
!! range interactions (bonds, bends, torsions), but we also need |
1403 |
|
|
!! to exclude some overcounted interactions that result from |
1404 |
|
|
!! the parallel decomposition |
1405 |
|
|
|
1406 |
mmeineke |
377 |
#ifdef IS_MPI |
1407 |
gezelter |
1138 |
!! in MPI, we have to look up the unique IDs for each atom |
1408 |
|
|
unique_id_1 = tagRow(atom1) |
1409 |
mmeineke |
377 |
#else |
1410 |
gezelter |
1138 |
!! in the normal loop, the atom numbers are unique |
1411 |
|
|
unique_id_1 = atom1 |
1412 |
mmeineke |
377 |
#endif |
1413 |
gezelter |
1138 |
|
1414 |
|
|
!! We were called with only one atom, so just check the global exclude |
1415 |
|
|
!! list for this atom |
1416 |
|
|
if (.not. present(atom2)) then |
1417 |
|
|
do i = 1, nExcludes_global |
1418 |
|
|
if (excludesGlobal(i) == unique_id_1) then |
1419 |
|
|
skip_it = .true. |
1420 |
|
|
return |
1421 |
|
|
end if |
1422 |
|
|
end do |
1423 |
|
|
return |
1424 |
|
|
end if |
1425 |
|
|
|
1426 |
mmeineke |
377 |
#ifdef IS_MPI |
1427 |
gezelter |
1138 |
unique_id_2 = tagColumn(atom2) |
1428 |
mmeineke |
377 |
#else |
1429 |
gezelter |
1138 |
unique_id_2 = atom2 |
1430 |
mmeineke |
377 |
#endif |
1431 |
gezelter |
1138 |
|
1432 |
mmeineke |
377 |
#ifdef IS_MPI |
1433 |
gezelter |
1138 |
!! this situation should only arise in MPI simulations |
1434 |
|
|
if (unique_id_1 == unique_id_2) then |
1435 |
|
|
skip_it = .true. |
1436 |
|
|
return |
1437 |
|
|
end if |
1438 |
|
|
|
1439 |
|
|
!! this prevents us from doing the pair on multiple processors |
1440 |
|
|
if (unique_id_1 < unique_id_2) then |
1441 |
|
|
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1442 |
|
|
skip_it = .true. |
1443 |
|
|
return |
1444 |
|
|
endif |
1445 |
|
|
else |
1446 |
|
|
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1447 |
|
|
skip_it = .true. |
1448 |
|
|
return |
1449 |
|
|
endif |
1450 |
|
|
endif |
1451 |
mmeineke |
377 |
#endif |
1452 |
gezelter |
1138 |
|
1453 |
|
|
!! the rest of these situations can happen in all simulations: |
1454 |
|
|
do i = 1, nExcludes_global |
1455 |
|
|
if ((excludesGlobal(i) == unique_id_1) .or. & |
1456 |
|
|
(excludesGlobal(i) == unique_id_2)) then |
1457 |
|
|
skip_it = .true. |
1458 |
|
|
return |
1459 |
|
|
endif |
1460 |
|
|
enddo |
1461 |
|
|
|
1462 |
|
|
do i = 1, nExcludes_local |
1463 |
|
|
if (excludesLocal(1,i) == unique_id_1) then |
1464 |
|
|
if (excludesLocal(2,i) == unique_id_2) then |
1465 |
|
|
skip_it = .true. |
1466 |
|
|
return |
1467 |
|
|
endif |
1468 |
|
|
else |
1469 |
|
|
if (excludesLocal(1,i) == unique_id_2) then |
1470 |
|
|
if (excludesLocal(2,i) == unique_id_1) then |
1471 |
|
|
skip_it = .true. |
1472 |
|
|
return |
1473 |
|
|
endif |
1474 |
|
|
endif |
1475 |
|
|
endif |
1476 |
|
|
end do |
1477 |
|
|
|
1478 |
|
|
return |
1479 |
|
|
end function skipThisPair |
1480 |
chuckv |
441 |
|
1481 |
gezelter |
1138 |
function FF_UsesDirectionalAtoms() result(doesit) |
1482 |
|
|
logical :: doesit |
1483 |
|
|
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
1484 |
|
|
FF_uses_GB .or. FF_uses_RF |
1485 |
|
|
end function FF_UsesDirectionalAtoms |
1486 |
|
|
|
1487 |
|
|
function FF_RequiresPrepairCalc() result(doesit) |
1488 |
|
|
logical :: doesit |
1489 |
|
|
doesit = FF_uses_EAM |
1490 |
|
|
end function FF_RequiresPrepairCalc |
1491 |
|
|
|
1492 |
|
|
function FF_RequiresPostpairCalc() result(doesit) |
1493 |
|
|
logical :: doesit |
1494 |
|
|
doesit = FF_uses_RF |
1495 |
|
|
end function FF_RequiresPostpairCalc |
1496 |
|
|
|
1497 |
chuckv |
883 |
#ifdef PROFILE |
1498 |
gezelter |
1138 |
function getforcetime() result(totalforcetime) |
1499 |
|
|
real(kind=dp) :: totalforcetime |
1500 |
|
|
totalforcetime = forcetime |
1501 |
|
|
end function getforcetime |
1502 |
chuckv |
883 |
#endif |
1503 |
gezelter |
1138 |
|
1504 |
|
|
!! This cleans componets of force arrays belonging only to fortran |
1505 |
|
|
|
1506 |
mmeineke |
377 |
end module do_Forces |