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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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< |
!! @version $Id: do_Forces.F90,v 1.7 2003-04-01 16:50:14 chuckv Exp $, $Date: 2003-04-01 16:50:14 $, $Name: not supported by cvs2svn $, $Revision: 1.7 $ |
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!! @version $Id: do_Forces.F90,v 1.66 2004-05-28 15:21:37 gezelter Exp $, $Date: 2004-05-28 15:21:37 $, $Name: not supported by cvs2svn $, $Revision: 1.66 $ |
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module do_Forces |
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use force_globals |
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use simulation |
12 |
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use definitions |
13 |
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use atype_module |
14 |
+ |
use switcheroo |
15 |
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use neighborLists |
16 |
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use lj |
17 |
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use sticky_pair |
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use dipole_dipole |
19 |
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use charge_charge |
20 |
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use reaction_field |
21 |
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use gb_pair |
22 |
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use vector_class |
23 |
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use eam |
24 |
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use status |
25 |
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#ifdef IS_MPI |
26 |
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use mpiSimulation |
27 |
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#endif |
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#define __FORTRAN90 |
33 |
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#include "fForceField.h" |
34 |
+ |
#include "fSwitchingFunction.h" |
35 |
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|
36 |
< |
logical, save :: do_forces_initialized = .false. |
36 |
> |
INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
37 |
> |
INTEGER, PARAMETER:: PAIR_LOOP = 2 |
38 |
> |
|
39 |
> |
logical, save :: haveRlist = .false. |
40 |
> |
logical, save :: haveNeighborList = .false. |
41 |
> |
logical, save :: havePolicies = .false. |
42 |
> |
logical, save :: haveSIMvariables = .false. |
43 |
> |
logical, save :: havePropertyMap = .false. |
44 |
> |
logical, save :: haveSaneForceField = .false. |
45 |
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logical, save :: FF_uses_LJ |
46 |
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logical, save :: FF_uses_sticky |
47 |
+ |
logical, save :: FF_uses_charges |
48 |
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logical, save :: FF_uses_dipoles |
49 |
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logical, save :: FF_uses_RF |
50 |
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logical, save :: FF_uses_GB |
51 |
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logical, save :: FF_uses_EAM |
52 |
+ |
logical, save :: SIM_uses_LJ |
53 |
+ |
logical, save :: SIM_uses_sticky |
54 |
+ |
logical, save :: SIM_uses_charges |
55 |
+ |
logical, save :: SIM_uses_dipoles |
56 |
+ |
logical, save :: SIM_uses_RF |
57 |
+ |
logical, save :: SIM_uses_GB |
58 |
+ |
logical, save :: SIM_uses_EAM |
59 |
+ |
logical, save :: SIM_requires_postpair_calc |
60 |
+ |
logical, save :: SIM_requires_prepair_calc |
61 |
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logical, save :: SIM_uses_directional_atoms |
62 |
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logical, save :: SIM_uses_PBC |
63 |
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logical, save :: SIM_uses_molecular_cutoffs |
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|
65 |
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real(kind=dp), save :: rlist, rlistsq |
66 |
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|
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public :: init_FF |
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public :: do_force_loop |
69 |
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public :: setRlistDF |
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|
71 |
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#ifdef PROFILE |
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public :: getforcetime |
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real, save :: forceTime = 0 |
74 |
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real :: forceTimeInitial, forceTimeFinal |
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integer :: nLoops |
76 |
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#endif |
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|
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type :: Properties |
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logical :: is_lj = .false. |
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logical :: is_sticky = .false. |
81 |
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logical :: is_dp = .false. |
82 |
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logical :: is_gb = .false. |
83 |
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logical :: is_eam = .false. |
84 |
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logical :: is_charge = .false. |
85 |
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real(kind=DP) :: charge = 0.0_DP |
86 |
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real(kind=DP) :: dipole_moment = 0.0_DP |
87 |
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end type Properties |
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|
89 |
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type(Properties), dimension(:),allocatable :: PropertyMap |
90 |
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|
91 |
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contains |
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|
93 |
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subroutine setRlistDF( this_rlist ) |
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|
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real(kind=dp) :: this_rlist |
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|
97 |
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rlist = this_rlist |
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rlistsq = rlist * rlist |
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|
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haveRlist = .true. |
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|
102 |
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end subroutine setRlistDF |
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|
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subroutine createPropertyMap(status) |
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integer :: nAtypes |
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integer :: status |
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integer :: i |
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logical :: thisProperty |
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real (kind=DP) :: thisDPproperty |
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|
111 |
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status = 0 |
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|
113 |
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nAtypes = getSize(atypes) |
114 |
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|
115 |
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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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|
120 |
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if (.not. allocated(PropertyMap)) then |
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allocate(PropertyMap(nAtypes)) |
122 |
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endif |
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|
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do i = 1, nAtypes |
125 |
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call getElementProperty(atypes, i, "is_LJ", thisProperty) |
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PropertyMap(i)%is_LJ = thisProperty |
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|
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call getElementProperty(atypes, i, "is_Charge", thisProperty) |
129 |
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PropertyMap(i)%is_Charge = thisProperty |
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|
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if (thisProperty) then |
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call getElementProperty(atypes, i, "charge", thisDPproperty) |
133 |
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PropertyMap(i)%charge = thisDPproperty |
134 |
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endif |
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|
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call getElementProperty(atypes, i, "is_DP", thisProperty) |
137 |
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PropertyMap(i)%is_DP = thisProperty |
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|
139 |
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if (thisProperty) then |
140 |
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call getElementProperty(atypes, i, "dipole_moment", thisDPproperty) |
141 |
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PropertyMap(i)%dipole_moment = thisDPproperty |
142 |
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endif |
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|
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call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
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PropertyMap(i)%is_Sticky = thisProperty |
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call getElementProperty(atypes, i, "is_GB", thisProperty) |
147 |
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PropertyMap(i)%is_GB = thisProperty |
148 |
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call getElementProperty(atypes, i, "is_EAM", thisProperty) |
149 |
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PropertyMap(i)%is_EAM = thisProperty |
150 |
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end do |
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|
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havePropertyMap = .true. |
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|
154 |
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end subroutine createPropertyMap |
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|
156 |
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subroutine setSimVariables() |
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SIM_uses_LJ = SimUsesLJ() |
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SIM_uses_sticky = SimUsesSticky() |
159 |
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SIM_uses_charges = SimUsesCharges() |
160 |
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SIM_uses_dipoles = SimUsesDipoles() |
161 |
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SIM_uses_RF = SimUsesRF() |
162 |
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SIM_uses_GB = SimUsesGB() |
163 |
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SIM_uses_EAM = SimUsesEAM() |
164 |
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SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
165 |
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SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
166 |
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SIM_uses_directional_atoms = SimUsesDirectionalAtoms() |
167 |
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SIM_uses_PBC = SimUsesPBC() |
168 |
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!SIM_uses_molecular_cutoffs = SimUsesMolecularCutoffs() |
169 |
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|
170 |
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haveSIMvariables = .true. |
171 |
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|
172 |
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return |
173 |
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end subroutine setSimVariables |
174 |
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|
175 |
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subroutine doReadyCheck(error) |
176 |
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integer, intent(out) :: error |
177 |
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|
178 |
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integer :: myStatus |
179 |
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|
180 |
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error = 0 |
181 |
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|
182 |
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if (.not. havePropertyMap) then |
183 |
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|
184 |
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myStatus = 0 |
185 |
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|
186 |
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call createPropertyMap(myStatus) |
187 |
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|
188 |
+ |
if (myStatus .ne. 0) then |
189 |
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write(default_error, *) 'createPropertyMap failed in do_Forces!' |
190 |
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error = -1 |
191 |
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return |
192 |
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endif |
193 |
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endif |
194 |
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|
195 |
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if (.not. haveSIMvariables) then |
196 |
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call setSimVariables() |
197 |
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endif |
198 |
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|
199 |
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if (.not. haveRlist) then |
200 |
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write(default_error, *) 'rList has not been set in do_Forces!' |
201 |
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error = -1 |
202 |
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return |
203 |
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endif |
204 |
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|
205 |
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if (SIM_uses_LJ .and. FF_uses_LJ) then |
206 |
+ |
if (.not. havePolicies) then |
207 |
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write(default_error, *) 'LJ mixing Policies have not been set in do_Forces!' |
208 |
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error = -1 |
209 |
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return |
210 |
+ |
endif |
211 |
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endif |
212 |
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|
213 |
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if (.not. haveNeighborList) then |
214 |
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write(default_error, *) 'neighbor list has not been initialized in do_Forces!' |
215 |
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error = -1 |
216 |
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return |
217 |
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end if |
218 |
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|
219 |
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if (.not. haveSaneForceField) then |
220 |
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write(default_error, *) 'Force Field is not sane in do_Forces!' |
221 |
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error = -1 |
222 |
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return |
223 |
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end if |
224 |
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|
225 |
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#ifdef IS_MPI |
226 |
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if (.not. isMPISimSet()) then |
227 |
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write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
228 |
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error = -1 |
229 |
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return |
230 |
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endif |
231 |
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#endif |
232 |
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return |
233 |
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end subroutine doReadyCheck |
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|
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|
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subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
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|
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integer, intent(in) :: LJMIXPOLICY |
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|
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FF_uses_LJ = .false. |
259 |
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FF_uses_sticky = .false. |
260 |
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FF_uses_charges = .false. |
261 |
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FF_uses_dipoles = .false. |
262 |
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FF_uses_GB = .false. |
263 |
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FF_uses_EAM = .false. |
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|
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call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList) |
266 |
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if (nMatches .gt. 0) FF_uses_LJ = .true. |
267 |
< |
|
267 |
> |
|
268 |
> |
call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList) |
269 |
> |
if (nMatches .gt. 0) FF_uses_charges = .true. |
270 |
> |
|
271 |
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call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) |
272 |
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if (nMatches .gt. 0) FF_uses_dipoles = .true. |
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|
281 |
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call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
282 |
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if (nMatches .gt. 0) FF_uses_EAM = .true. |
283 |
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|
284 |
+ |
!! Assume sanity (for the sake of argument) |
285 |
+ |
haveSaneForceField = .true. |
286 |
+ |
|
287 |
|
!! check to make sure the FF_uses_RF setting makes sense |
288 |
|
|
289 |
|
if (FF_uses_dipoles) then |
90 |
– |
rrf = getRrf() |
91 |
– |
rt = getRt() |
92 |
– |
call initialize_dipole(rrf, rt) |
290 |
|
if (FF_uses_RF) then |
291 |
|
dielect = getDielect() |
292 |
< |
call initialize_rf(rrf, rt, dielect) |
292 |
> |
call initialize_rf(dielect) |
293 |
|
endif |
294 |
|
else |
295 |
|
if (FF_uses_RF) then |
296 |
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
297 |
|
thisStat = -1 |
298 |
+ |
haveSaneForceField = .false. |
299 |
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return |
300 |
|
endif |
301 |
< |
endif |
301 |
> |
endif |
302 |
|
|
303 |
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if (FF_uses_LJ) then |
304 |
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|
107 |
– |
call getRcut(rcut) |
108 |
– |
|
305 |
|
select case (LJMIXPOLICY) |
306 |
|
case (LB_MIXING_RULE) |
307 |
< |
call init_lj_FF(LB_MIXING_RULE, rcut, my_status) |
307 |
> |
call init_lj_FF(LB_MIXING_RULE, my_status) |
308 |
|
case (EXPLICIT_MIXING_RULE) |
309 |
< |
call init_lj_FF(EXPLICIT_MIXING_RULE, rcut, my_status) |
309 |
> |
call init_lj_FF(EXPLICIT_MIXING_RULE, my_status) |
310 |
|
case default |
311 |
|
write(default_error,*) 'unknown LJ Mixing Policy!' |
312 |
|
thisStat = -1 |
313 |
+ |
haveSaneForceField = .false. |
314 |
|
return |
315 |
|
end select |
316 |
|
if (my_status /= 0) then |
317 |
|
thisStat = -1 |
318 |
+ |
haveSaneForceField = .false. |
319 |
|
return |
320 |
|
end if |
321 |
+ |
havePolicies = .true. |
322 |
|
endif |
323 |
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|
324 |
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if (FF_uses_sticky) then |
325 |
|
call check_sticky_FF(my_status) |
326 |
|
if (my_status /= 0) then |
327 |
|
thisStat = -1 |
328 |
+ |
haveSaneForceField = .false. |
329 |
|
return |
330 |
|
end if |
331 |
|
endif |
332 |
< |
|
332 |
> |
|
333 |
> |
|
334 |
> |
if (FF_uses_EAM) then |
335 |
> |
call init_EAM_FF(my_status) |
336 |
> |
if (my_status /= 0) then |
337 |
> |
write(default_error, *) "init_EAM_FF returned a bad status" |
338 |
> |
thisStat = -1 |
339 |
> |
haveSaneForceField = .false. |
340 |
> |
return |
341 |
> |
end if |
342 |
> |
endif |
343 |
> |
|
344 |
|
if (FF_uses_GB) then |
345 |
|
call check_gb_pair_FF(my_status) |
346 |
|
if (my_status .ne. 0) then |
347 |
|
thisStat = -1 |
348 |
+ |
haveSaneForceField = .false. |
349 |
|
return |
350 |
|
endif |
351 |
|
endif |
352 |
|
|
353 |
|
if (FF_uses_GB .and. FF_uses_LJ) then |
354 |
|
endif |
355 |
+ |
if (.not. haveNeighborList) then |
356 |
+ |
!! Create neighbor lists |
357 |
+ |
call expandNeighborList(nLocal, my_status) |
358 |
+ |
if (my_Status /= 0) then |
359 |
+ |
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
360 |
+ |
thisStat = -1 |
361 |
+ |
return |
362 |
+ |
endif |
363 |
+ |
haveNeighborList = .true. |
364 |
+ |
endif |
365 |
|
|
366 |
< |
|
367 |
< |
do_forces_initialized = .true. |
146 |
< |
|
366 |
> |
|
367 |
> |
|
368 |
|
end subroutine init_FF |
369 |
|
|
370 |
|
|
371 |
|
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
372 |
|
!-------------------------------------------------------------> |
373 |
< |
subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & |
374 |
< |
error) |
373 |
> |
subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, & |
374 |
> |
do_pot_c, do_stress_c, error) |
375 |
|
!! Position array provided by C, dimensioned by getNlocal |
376 |
< |
real ( kind = dp ), dimension(3,getNlocal()) :: q |
376 |
> |
real ( kind = dp ), dimension(3, nLocal) :: q |
377 |
> |
!! molecular center-of-mass position array |
378 |
> |
real ( kind = dp ), dimension(3, nGroups) :: q_group |
379 |
|
!! Rotation Matrix for each long range particle in simulation. |
380 |
< |
real( kind = dp), dimension(9,getNlocal()) :: A |
380 |
> |
real( kind = dp), dimension(9, nLocal) :: A |
381 |
|
!! Unit vectors for dipoles (lab frame) |
382 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
382 |
> |
real( kind = dp ), dimension(3,nLocal) :: u_l |
383 |
|
!! Force array provided by C, dimensioned by getNlocal |
384 |
< |
real ( kind = dp ), dimension(3,getNlocal()) :: f |
384 |
> |
real ( kind = dp ), dimension(3,nLocal) :: f |
385 |
|
!! Torsion array provided by C, dimensioned by getNlocal |
386 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: t |
386 |
> |
real( kind = dp ), dimension(3,nLocal) :: t |
387 |
> |
|
388 |
|
!! Stress Tensor |
389 |
|
real( kind = dp), dimension(9) :: tau |
390 |
|
real ( kind = dp ) :: pot |
391 |
|
logical ( kind = 2) :: do_pot_c, do_stress_c |
392 |
|
logical :: do_pot |
393 |
|
logical :: do_stress |
394 |
+ |
logical :: in_switching_region |
395 |
|
#ifdef IS_MPI |
396 |
|
real( kind = DP ) :: pot_local |
397 |
< |
integer :: nrow |
398 |
< |
integer :: ncol |
397 |
> |
integer :: nAtomsInRow |
398 |
> |
integer :: nAtomsInCol |
399 |
> |
integer :: nprocs |
400 |
> |
integer :: nGroupsInRow |
401 |
> |
integer :: nGroupsInCol |
402 |
|
#endif |
175 |
– |
integer :: nlocal |
403 |
|
integer :: natoms |
404 |
|
logical :: update_nlist |
405 |
< |
integer :: i, j, jbeg, jend, jnab |
405 |
> |
integer :: i, j, jstart, jend, jnab |
406 |
> |
integer :: istart, iend |
407 |
> |
integer :: ia, jb, atom1, atom2 |
408 |
|
integer :: nlist |
409 |
< |
real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
410 |
< |
real(kind=dp),dimension(3) :: d |
409 |
> |
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij |
410 |
> |
real( kind = DP ) :: sw, dswdr, swderiv, mf |
411 |
> |
real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij |
412 |
|
real(kind=dp) :: rfpot, mu_i, virial |
413 |
< |
integer :: me_i |
413 |
> |
integer :: me_i, me_j, n_in_i, n_in_j |
414 |
|
logical :: is_dp_i |
415 |
|
integer :: neighborListSize |
416 |
|
integer :: listerror, error |
417 |
|
integer :: localError |
418 |
+ |
integer :: propPack_i, propPack_j |
419 |
+ |
integer :: loopStart, loopEnd, loop |
420 |
|
|
421 |
+ |
real(kind=dp) :: listSkin = 1.0 |
422 |
+ |
|
423 |
|
!! initialize local variables |
424 |
< |
|
424 |
> |
|
425 |
|
#ifdef IS_MPI |
426 |
|
pot_local = 0.0_dp |
427 |
< |
nlocal = getNlocal() |
428 |
< |
nrow = getNrow(plan_row) |
429 |
< |
ncol = getNcol(plan_col) |
427 |
> |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
428 |
> |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
429 |
> |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
430 |
> |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
431 |
> |
write(*,*) nAtomsInRow, nAtomsInCol, nGroupsInRow, nGroupsInCol |
432 |
> |
write(*,*) pot_local |
433 |
|
#else |
197 |
– |
nlocal = getNlocal() |
434 |
|
natoms = nlocal |
435 |
|
#endif |
200 |
– |
|
201 |
– |
call getRcut(rcut,rc2=rcutsq) |
202 |
– |
call getRlist(rlist,rlistsq) |
436 |
|
|
437 |
< |
call check_initialization(localError) |
437 |
> |
call doReadyCheck(localError) |
438 |
|
if ( localError .ne. 0 ) then |
439 |
+ |
call handleError("do_force_loop", "Not Initialized") |
440 |
|
error = -1 |
441 |
|
return |
442 |
|
end if |
443 |
|
call zero_work_arrays() |
444 |
< |
|
444 |
> |
|
445 |
|
do_pot = do_pot_c |
446 |
|
do_stress = do_stress_c |
447 |
< |
|
447 |
> |
|
448 |
|
! Gather all information needed by all force loops: |
449 |
|
|
450 |
|
#ifdef IS_MPI |
451 |
+ |
|
452 |
+ |
call gather(q, q_Row, plan_atom_row_3d) |
453 |
+ |
call gather(q, q_Col, plan_atom_col_3d) |
454 |
|
|
455 |
< |
call gather(q,q_Row,plan_row3d) |
456 |
< |
call gather(q,q_Col,plan_col3d) |
455 |
> |
call gather(q_group, q_group_Row, plan_group_row_3d) |
456 |
> |
call gather(q_group, q_group_Col, plan_group_col_3d) |
457 |
|
|
458 |
< |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
459 |
< |
call gather(u_l,u_l_Row,plan_row3d) |
460 |
< |
call gather(u_l,u_l_Col,plan_col3d) |
458 |
> |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
459 |
> |
call gather(u_l, u_l_Row, plan_atom_row_3d) |
460 |
> |
call gather(u_l, u_l_Col, plan_atom_col_3d) |
461 |
|
|
462 |
< |
call gather(A,A_Row,plan_row_rotation) |
463 |
< |
call gather(A,A_Col,plan_col_rotation) |
462 |
> |
call gather(A, A_Row, plan_atom_row_rotation) |
463 |
> |
call gather(A, A_Col, plan_atom_col_rotation) |
464 |
|
endif |
465 |
|
|
466 |
|
#endif |
467 |
|
|
468 |
< |
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
469 |
< |
!! See if we need to update neighbor lists |
470 |
< |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
471 |
< |
!! if_mpi_gather_stuff_for_prepair |
472 |
< |
!! do_prepair_loop_if_needed |
473 |
< |
!! if_mpi_scatter_stuff_from_prepair |
474 |
< |
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
468 |
> |
!! Begin force loop timing: |
469 |
> |
#ifdef PROFILE |
470 |
> |
call cpu_time(forceTimeInitial) |
471 |
> |
nloops = nloops + 1 |
472 |
> |
#endif |
473 |
> |
|
474 |
> |
loopEnd = PAIR_LOOP |
475 |
> |
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
476 |
> |
loopStart = PREPAIR_LOOP |
477 |
|
else |
478 |
< |
!! See if we need to update neighbor lists |
240 |
< |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
478 |
> |
loopStart = PAIR_LOOP |
479 |
|
endif |
480 |
< |
|
480 |
> |
|
481 |
> |
do loop = loopStart, loopEnd |
482 |
> |
write(*,*) 'doign loop ', loop |
483 |
> |
|
484 |
> |
! See if we need to update neighbor lists |
485 |
> |
! (but only on the first time through): |
486 |
> |
if (loop .eq. loopStart) then |
487 |
|
#ifdef IS_MPI |
488 |
< |
|
489 |
< |
if (update_nlist) then |
488 |
> |
call checkNeighborList(nGroupsInRow, q_group_row, listSkin, & |
489 |
> |
update_nlist) |
490 |
> |
#else |
491 |
> |
call checkNeighborList(nGroups, q_group, listSkin, & |
492 |
> |
update_nlist) |
493 |
> |
#endif |
494 |
> |
endif |
495 |
|
|
496 |
< |
!! save current configuration, construct neighbor list, |
497 |
< |
!! and calculate forces |
498 |
< |
call saveNeighborList(q) |
496 |
> |
if (update_nlist) then |
497 |
> |
!! save current configuration and construct neighbor list |
498 |
> |
#ifdef IS_MPI |
499 |
> |
call saveNeighborList(nGroupsInRow, q_group_row) |
500 |
> |
#else |
501 |
> |
call saveNeighborList(nGroups, q_group) |
502 |
> |
#endif |
503 |
> |
neighborListSize = size(list) |
504 |
> |
nlist = 0 |
505 |
> |
endif |
506 |
|
|
507 |
< |
neighborListSize = size(list) |
508 |
< |
nlist = 0 |
509 |
< |
|
510 |
< |
do i = 1, nrow |
511 |
< |
point(i) = nlist + 1 |
507 |
> |
istart = 1 |
508 |
> |
#ifdef IS_MPI |
509 |
> |
iend = nGroupsInRow |
510 |
> |
#else |
511 |
> |
iend = nGroups - 1 |
512 |
> |
#endif |
513 |
> |
outer: do i = istart, iend |
514 |
> |
|
515 |
> |
write(*,*) 'doing ', i |
516 |
|
|
517 |
< |
inner: do j = 1, ncol |
518 |
< |
|
519 |
< |
if (skipThisPair(i,j)) cycle inner |
520 |
< |
|
521 |
< |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
522 |
< |
|
523 |
< |
if (rijsq < rlistsq) then |
524 |
< |
|
525 |
< |
nlist = nlist + 1 |
526 |
< |
|
527 |
< |
if (nlist > neighborListSize) then |
528 |
< |
call expandNeighborList(nlocal, listerror) |
529 |
< |
if (listerror /= 0) then |
530 |
< |
error = -1 |
531 |
< |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
532 |
< |
return |
533 |
< |
end if |
534 |
< |
neighborListSize = size(list) |
535 |
< |
endif |
536 |
< |
|
537 |
< |
list(nlist) = j |
538 |
< |
|
539 |
< |
if (rijsq < rcutsq) then |
540 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
281 |
< |
u_l, A, f, t, pot_local) |
282 |
< |
endif |
517 |
> |
if (update_nlist) point(i) = nlist + 1 |
518 |
> |
|
519 |
> |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
520 |
> |
|
521 |
> |
if (update_nlist) then |
522 |
> |
#ifdef IS_MPI |
523 |
> |
jstart = 1 |
524 |
> |
jend = nGroupsInCol |
525 |
> |
#else |
526 |
> |
jstart = i+1 |
527 |
> |
jend = nGroups |
528 |
> |
#endif |
529 |
> |
else |
530 |
> |
jstart = point(i) |
531 |
> |
jend = point(i+1) - 1 |
532 |
> |
! make sure group i has neighbors |
533 |
> |
if (jstart .gt. jend) cycle outer |
534 |
> |
endif |
535 |
> |
|
536 |
> |
do jnab = jstart, jend |
537 |
> |
if (update_nlist) then |
538 |
> |
j = jnab |
539 |
> |
else |
540 |
> |
j = list(jnab) |
541 |
|
endif |
284 |
– |
enddo inner |
285 |
– |
enddo |
542 |
|
|
543 |
< |
point(nrow + 1) = nlist + 1 |
544 |
< |
|
545 |
< |
else !! (of update_check) |
290 |
< |
|
291 |
< |
! use the list to find the neighbors |
292 |
< |
do i = 1, nrow |
293 |
< |
JBEG = POINT(i) |
294 |
< |
JEND = POINT(i+1) - 1 |
295 |
< |
! check thiat molecule i has neighbors |
296 |
< |
if (jbeg .le. jend) then |
297 |
< |
|
298 |
< |
do jnab = jbeg, jend |
299 |
< |
j = list(jnab) |
300 |
< |
|
301 |
< |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
302 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
303 |
< |
u_l, A, f, t, pot_local) |
304 |
< |
|
305 |
< |
enddo |
306 |
< |
endif |
307 |
< |
enddo |
308 |
< |
endif |
309 |
< |
|
543 |
> |
#ifdef IS_MPI |
544 |
> |
call get_interatomic_vector(q_group_Row(:,i), & |
545 |
> |
q_group_Col(:,j), d_grp, rgrpsq) |
546 |
|
#else |
547 |
< |
|
548 |
< |
if (update_nlist) then |
549 |
< |
|
314 |
< |
! save current configuration, contruct neighbor list, |
315 |
< |
! and calculate forces |
316 |
< |
call saveNeighborList(q) |
317 |
< |
|
318 |
< |
neighborListSize = size(list) |
319 |
< |
|
320 |
< |
nlist = 0 |
321 |
< |
|
322 |
< |
do i = 1, natoms-1 |
323 |
< |
point(i) = nlist + 1 |
324 |
< |
|
325 |
< |
inner: do j = i+1, natoms |
326 |
< |
|
327 |
< |
if (skipThisPair(i,j)) cycle inner |
328 |
< |
|
329 |
< |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
330 |
< |
|
547 |
> |
call get_interatomic_vector(q_group(:,i), & |
548 |
> |
q_group(:,j), d_grp, rgrpsq) |
549 |
> |
#endif |
550 |
|
|
551 |
< |
if (rijsq < rlistsq) then |
551 |
> |
if (rgrpsq < rlistsq) then |
552 |
> |
if (update_nlist) then |
553 |
> |
nlist = nlist + 1 |
554 |
> |
|
555 |
> |
if (nlist > neighborListSize) then |
556 |
> |
#ifdef IS_MPI |
557 |
> |
call expandNeighborList(nGroupsInRow, listerror) |
558 |
> |
#else |
559 |
> |
call expandNeighborList(nGroups, listerror) |
560 |
> |
#endif |
561 |
> |
if (listerror /= 0) then |
562 |
> |
error = -1 |
563 |
> |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
564 |
> |
return |
565 |
> |
end if |
566 |
> |
neighborListSize = size(list) |
567 |
> |
endif |
568 |
> |
|
569 |
> |
list(nlist) = j |
570 |
> |
endif |
571 |
|
|
572 |
< |
nlist = nlist + 1 |
573 |
< |
|
574 |
< |
if (nlist > neighborListSize) then |
337 |
< |
call expandNeighborList(natoms, listerror) |
338 |
< |
if (listerror /= 0) then |
339 |
< |
error = -1 |
340 |
< |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
341 |
< |
return |
342 |
< |
end if |
343 |
< |
neighborListSize = size(list) |
572 |
> |
if (loop .eq. PAIR_LOOP) then |
573 |
> |
vij = 0.0d0 |
574 |
> |
fij(1:3) = 0.0d0 |
575 |
|
endif |
576 |
|
|
577 |
< |
list(nlist) = j |
577 |
> |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
578 |
> |
in_switching_region) |
579 |
|
|
580 |
< |
if (rijsq < rcutsq) then |
581 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
582 |
< |
u_l, A, f, t, pot) |
580 |
> |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
581 |
> |
|
582 |
> |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
583 |
> |
|
584 |
> |
atom1 = groupListRow(ia) |
585 |
> |
|
586 |
> |
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
587 |
> |
|
588 |
> |
atom2 = groupListCol(jb) |
589 |
> |
|
590 |
> |
if (skipThisPair(atom1, atom2)) cycle inner |
591 |
> |
|
592 |
> |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
593 |
> |
d_atm(1:3) = d_grp(1:3) |
594 |
> |
ratmsq = rgrpsq |
595 |
> |
else |
596 |
> |
#ifdef IS_MPI |
597 |
> |
call get_interatomic_vector(q_Row(:,atom1), & |
598 |
> |
q_Col(:,atom2), d_atm, ratmsq) |
599 |
> |
#else |
600 |
> |
call get_interatomic_vector(q(:,atom1), & |
601 |
> |
q(:,atom2), d_atm, ratmsq) |
602 |
> |
#endif |
603 |
> |
endif |
604 |
> |
if (loop .eq. PREPAIR_LOOP) then |
605 |
> |
#ifdef IS_MPI |
606 |
> |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
607 |
> |
rgrpsq, d_grp, do_pot, do_stress, & |
608 |
> |
u_l, A, f, t, pot_local) |
609 |
> |
#else |
610 |
> |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
611 |
> |
rgrpsq, d_grp, do_pot, do_stress, & |
612 |
> |
u_l, A, f, t, pot) |
613 |
> |
#endif |
614 |
> |
else |
615 |
> |
#ifdef IS_MPI |
616 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
617 |
> |
do_pot, & |
618 |
> |
u_l, A, f, t, pot_local, vpair, fpair) |
619 |
> |
#else |
620 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
621 |
> |
do_pot, & |
622 |
> |
u_l, A, f, t, pot, vpair, fpair) |
623 |
> |
#endif |
624 |
> |
vij = vij + vpair |
625 |
> |
fij(1:3) = fij(1:3) + fpair(1:3) |
626 |
> |
endif |
627 |
> |
enddo inner |
628 |
> |
enddo |
629 |
> |
|
630 |
> |
if (loop .eq. PAIR_LOOP) then |
631 |
> |
if (in_switching_region) then |
632 |
> |
swderiv = vij*dswdr/rgrp |
633 |
> |
fij(1) = fij(1) + swderiv*d_grp(1) |
634 |
> |
fij(2) = fij(2) + swderiv*d_grp(2) |
635 |
> |
fij(3) = fij(3) + swderiv*d_grp(3) |
636 |
> |
|
637 |
> |
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
638 |
> |
atom1=groupListRow(ia) |
639 |
> |
mf = mfactRow(atom1) |
640 |
> |
#ifdef IS_MPI |
641 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
642 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
643 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
644 |
> |
#else |
645 |
> |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
646 |
> |
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
647 |
> |
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
648 |
> |
#endif |
649 |
> |
enddo |
650 |
> |
|
651 |
> |
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
652 |
> |
atom2=groupListCol(jb) |
653 |
> |
mf = mfactCol(atom2) |
654 |
> |
#ifdef IS_MPI |
655 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
656 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
657 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
658 |
> |
#else |
659 |
> |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
660 |
> |
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
661 |
> |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
662 |
> |
#endif |
663 |
> |
enddo |
664 |
> |
endif |
665 |
> |
|
666 |
> |
if (do_stress) call add_stress_tensor(d_grp, fij) |
667 |
|
endif |
668 |
< |
endif |
669 |
< |
enddo inner |
670 |
< |
enddo |
668 |
> |
end if |
669 |
> |
enddo |
670 |
> |
enddo outer |
671 |
|
|
672 |
< |
point(natoms) = nlist + 1 |
673 |
< |
|
674 |
< |
else !! (update) |
675 |
< |
|
676 |
< |
! use the list to find the neighbors |
677 |
< |
do i = 1, natoms-1 |
678 |
< |
JBEG = POINT(i) |
679 |
< |
JEND = POINT(i+1) - 1 |
680 |
< |
! check thiat molecule i has neighbors |
681 |
< |
if (jbeg .le. jend) then |
682 |
< |
|
367 |
< |
do jnab = jbeg, jend |
368 |
< |
j = list(jnab) |
369 |
< |
|
370 |
< |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
371 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
372 |
< |
u_l, A, f, t, pot) |
373 |
< |
|
374 |
< |
enddo |
672 |
> |
if (update_nlist) then |
673 |
> |
#ifdef IS_MPI |
674 |
> |
point(nGroupsInRow + 1) = nlist + 1 |
675 |
> |
#else |
676 |
> |
point(nGroups) = nlist + 1 |
677 |
> |
#endif |
678 |
> |
if (loop .eq. PREPAIR_LOOP) then |
679 |
> |
! we just did the neighbor list update on the first |
680 |
> |
! pass, so we don't need to do it |
681 |
> |
! again on the second pass |
682 |
> |
update_nlist = .false. |
683 |
|
endif |
684 |
< |
enddo |
685 |
< |
endif |
684 |
> |
endif |
685 |
> |
|
686 |
> |
if (loop .eq. PREPAIR_LOOP) then |
687 |
> |
call do_preforce(nlocal, pot) |
688 |
> |
endif |
689 |
> |
|
690 |
> |
enddo |
691 |
|
|
692 |
< |
#endif |
692 |
> |
!! Do timing |
693 |
> |
#ifdef PROFILE |
694 |
> |
call cpu_time(forceTimeFinal) |
695 |
> |
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
696 |
> |
#endif |
697 |
|
|
381 |
– |
! phew, done with main loop. |
382 |
– |
|
698 |
|
#ifdef IS_MPI |
699 |
|
!!distribute forces |
700 |
< |
|
700 |
> |
|
701 |
|
f_temp = 0.0_dp |
702 |
< |
call scatter(f_Row,f_temp,plan_row3d) |
702 |
> |
call scatter(f_Row,f_temp,plan_atom_row_3d) |
703 |
|
do i = 1,nlocal |
704 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
705 |
|
end do |
706 |
< |
|
706 |
> |
|
707 |
|
f_temp = 0.0_dp |
708 |
< |
call scatter(f_Col,f_temp,plan_col3d) |
708 |
> |
call scatter(f_Col,f_temp,plan_atom_col_3d) |
709 |
|
do i = 1,nlocal |
710 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
711 |
|
end do |
712 |
|
|
713 |
< |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
713 |
> |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
714 |
|
t_temp = 0.0_dp |
715 |
< |
call scatter(t_Row,t_temp,plan_row3d) |
715 |
> |
call scatter(t_Row,t_temp,plan_atom_row_3d) |
716 |
|
do i = 1,nlocal |
717 |
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
718 |
|
end do |
719 |
|
t_temp = 0.0_dp |
720 |
< |
call scatter(t_Col,t_temp,plan_col3d) |
720 |
> |
call scatter(t_Col,t_temp,plan_atom_col_3d) |
721 |
|
|
722 |
|
do i = 1,nlocal |
723 |
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
726 |
|
|
727 |
|
if (do_pot) then |
728 |
|
! scatter/gather pot_row into the members of my column |
729 |
< |
call scatter(pot_Row, pot_Temp, plan_row) |
730 |
< |
|
729 |
> |
call scatter(pot_Row, pot_Temp, plan_atom_row) |
730 |
> |
|
731 |
|
! scatter/gather pot_local into all other procs |
732 |
|
! add resultant to get total pot |
733 |
|
do i = 1, nlocal |
735 |
|
enddo |
736 |
|
|
737 |
|
pot_Temp = 0.0_DP |
738 |
< |
|
739 |
< |
call scatter(pot_Col, pot_Temp, plan_col) |
738 |
> |
|
739 |
> |
call scatter(pot_Col, pot_Temp, plan_atom_col) |
740 |
|
do i = 1, nlocal |
741 |
|
pot_local = pot_local + pot_Temp(i) |
742 |
|
enddo |
743 |
< |
|
744 |
< |
endif |
743 |
> |
|
744 |
> |
endif |
745 |
|
#endif |
746 |
< |
|
747 |
< |
if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
746 |
> |
|
747 |
> |
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
748 |
|
|
749 |
< |
if (FF_uses_RF .and. SimUsesRF()) then |
749 |
> |
if (FF_uses_RF .and. SIM_uses_RF) then |
750 |
|
|
751 |
|
#ifdef IS_MPI |
752 |
< |
call scatter(rf_Row,rf,plan_row3d) |
753 |
< |
call scatter(rf_Col,rf_Temp,plan_col3d) |
752 |
> |
call scatter(rf_Row,rf,plan_atom_row_3d) |
753 |
> |
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
754 |
|
do i = 1,nlocal |
755 |
|
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
756 |
|
end do |
757 |
|
#endif |
758 |
|
|
759 |
< |
do i = 1, getNlocal() |
760 |
< |
|
759 |
> |
do i = 1, nLocal |
760 |
> |
|
761 |
|
rfpot = 0.0_DP |
762 |
|
#ifdef IS_MPI |
763 |
|
me_i = atid_row(i) |
764 |
|
#else |
765 |
|
me_i = atid(i) |
766 |
|
#endif |
767 |
< |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
768 |
< |
if ( is_DP_i ) then |
769 |
< |
call getElementProperty(atypes, me_i, "dipole_moment", mu_i) |
767 |
> |
|
768 |
> |
if (PropertyMap(me_i)%is_DP) then |
769 |
> |
|
770 |
> |
mu_i = PropertyMap(me_i)%dipole_moment |
771 |
> |
|
772 |
|
!! The reaction field needs to include a self contribution |
773 |
|
!! to the field: |
774 |
< |
call accumulate_self_rf(i, mu_i, u_l) |
774 |
> |
call accumulate_self_rf(i, mu_i, u_l) |
775 |
|
!! Get the reaction field contribution to the |
776 |
|
!! potential and torques: |
777 |
|
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
785 |
|
enddo |
786 |
|
endif |
787 |
|
endif |
788 |
< |
|
789 |
< |
|
788 |
> |
|
789 |
> |
|
790 |
|
#ifdef IS_MPI |
791 |
< |
|
791 |
> |
|
792 |
|
if (do_pot) then |
793 |
|
pot = pot + pot_local |
794 |
|
!! we assume the c code will do the allreduce to get the total potential |
795 |
|
!! we could do it right here if we needed to... |
796 |
|
endif |
797 |
< |
|
797 |
> |
|
798 |
|
if (do_stress) then |
799 |
< |
call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
799 |
> |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
800 |
|
mpi_comm_world,mpi_err) |
801 |
< |
call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
801 |
> |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
802 |
|
mpi_comm_world,mpi_err) |
803 |
|
endif |
804 |
< |
|
804 |
> |
|
805 |
|
#else |
806 |
< |
|
806 |
> |
|
807 |
|
if (do_stress) then |
808 |
|
tau = tau_Temp |
809 |
|
virial = virial_Temp |
810 |
|
endif |
494 |
– |
|
495 |
– |
#endif |
811 |
|
|
812 |
+ |
#endif |
813 |
+ |
|
814 |
|
end subroutine do_force_loop |
815 |
+ |
|
816 |
+ |
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
817 |
+ |
u_l, A, f, t, pot, vpair, fpair) |
818 |
|
|
819 |
< |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
819 |
> |
real( kind = dp ) :: pot, vpair, sw |
820 |
> |
real( kind = dp ), dimension(3) :: fpair |
821 |
> |
real( kind = dp ), dimension(nLocal) :: mfact |
822 |
> |
real( kind = dp ), dimension(3,nLocal) :: u_l |
823 |
> |
real( kind = dp ), dimension(9,nLocal) :: A |
824 |
> |
real( kind = dp ), dimension(3,nLocal) :: f |
825 |
> |
real( kind = dp ), dimension(3,nLocal) :: t |
826 |
|
|
827 |
< |
real( kind = dp ) :: pot |
502 |
< |
real( kind = dp ), dimension(:,:) :: u_l |
503 |
< |
real (kind=dp), dimension(:,:) :: A |
504 |
< |
real (kind=dp), dimension(:,:) :: f |
505 |
< |
real (kind=dp), dimension(:,:) :: t |
506 |
< |
|
507 |
< |
logical, intent(inout) :: do_pot, do_stress |
827 |
> |
logical, intent(inout) :: do_pot |
828 |
|
integer, intent(in) :: i, j |
829 |
< |
real ( kind = dp ), intent(inout) :: rijsq |
829 |
> |
real ( kind = dp ), intent(inout) :: rijsq |
830 |
|
real ( kind = dp ) :: r |
831 |
|
real ( kind = dp ), intent(inout) :: d(3) |
512 |
– |
logical :: is_LJ_i, is_LJ_j |
513 |
– |
logical :: is_DP_i, is_DP_j |
514 |
– |
logical :: is_GB_i, is_GB_j |
515 |
– |
logical :: is_Sticky_i, is_Sticky_j |
832 |
|
integer :: me_i, me_j |
833 |
|
|
834 |
|
r = sqrt(rijsq) |
835 |
+ |
vpair = 0.0d0 |
836 |
+ |
fpair(1:3) = 0.0d0 |
837 |
|
|
838 |
|
#ifdef IS_MPI |
839 |
< |
|
839 |
> |
if (AtomRowToGlobal(i) .eq. AtomColToGlobal(j)) then |
840 |
> |
write(0,*) 'do_pair is doing', i , j, AtomRowToGlobal(i), AtomColToGlobal(j) |
841 |
> |
endif |
842 |
|
me_i = atid_row(i) |
843 |
|
me_j = atid_col(j) |
524 |
– |
|
844 |
|
#else |
526 |
– |
|
845 |
|
me_i = atid(i) |
846 |
|
me_j = atid(j) |
529 |
– |
|
847 |
|
#endif |
848 |
+ |
|
849 |
+ |
if (FF_uses_LJ .and. SIM_uses_LJ) then |
850 |
+ |
|
851 |
+ |
if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then |
852 |
+ |
!write(*,*) 'calling lj with' |
853 |
+ |
!write(*,*) i, j, r, rijsq |
854 |
+ |
!write(*,'(3es12.3)') d(1), d(2), d(3) |
855 |
+ |
!write(*,'(3es12.3)') sw, vpair, pot |
856 |
+ |
!write(*,*) |
857 |
|
|
858 |
< |
if (FF_uses_LJ .and. SimUsesLJ()) then |
859 |
< |
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
860 |
< |
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
535 |
< |
|
536 |
< |
if ( is_LJ_i .and. is_LJ_j ) & |
537 |
< |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
858 |
> |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
859 |
> |
endif |
860 |
> |
|
861 |
|
endif |
862 |
< |
|
863 |
< |
if (FF_uses_dipoles .and. SimUsesDipoles()) then |
541 |
< |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
542 |
< |
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
862 |
> |
|
863 |
> |
if (FF_uses_charges .and. SIM_uses_charges) then |
864 |
|
|
865 |
< |
if ( is_DP_i .and. is_DP_j ) then |
866 |
< |
|
546 |
< |
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
547 |
< |
do_pot, do_stress) |
548 |
< |
if (FF_uses_RF .and. SimUsesRF()) then |
549 |
< |
call accumulate_rf(i, j, r, u_l) |
550 |
< |
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
551 |
< |
endif |
552 |
< |
|
865 |
> |
if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then |
866 |
> |
call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
867 |
|
endif |
868 |
+ |
|
869 |
|
endif |
870 |
+ |
|
871 |
+ |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
872 |
+ |
|
873 |
+ |
if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then |
874 |
+ |
call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, & |
875 |
+ |
do_pot) |
876 |
+ |
if (FF_uses_RF .and. SIM_uses_RF) then |
877 |
+ |
call accumulate_rf(i, j, r, u_l, sw) |
878 |
+ |
call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair) |
879 |
+ |
endif |
880 |
+ |
endif |
881 |
|
|
882 |
< |
if (FF_uses_Sticky .and. SimUsesSticky()) then |
882 |
> |
endif |
883 |
|
|
884 |
< |
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
559 |
< |
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
884 |
> |
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
885 |
|
|
886 |
< |
if ( is_Sticky_i .and. is_Sticky_j ) then |
887 |
< |
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
888 |
< |
do_pot, do_stress) |
886 |
> |
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
887 |
> |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, A, f, t, & |
888 |
> |
do_pot) |
889 |
|
endif |
890 |
+ |
|
891 |
|
endif |
892 |
|
|
893 |
|
|
894 |
< |
if (FF_uses_GB .and. SimUsesGB()) then |
894 |
> |
if (FF_uses_GB .and. SIM_uses_GB) then |
895 |
> |
|
896 |
> |
if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then |
897 |
> |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, & |
898 |
> |
do_pot) |
899 |
> |
endif |
900 |
|
|
901 |
< |
call getElementProperty(atypes, me_i, "is_GB", is_GB_i) |
571 |
< |
call getElementProperty(atypes, me_j, "is_GB", is_GB_j) |
901 |
> |
endif |
902 |
|
|
903 |
< |
if ( is_GB_i .and. is_GB_j ) then |
904 |
< |
call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, & |
905 |
< |
do_pot, do_stress) |
903 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
904 |
> |
|
905 |
> |
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
906 |
> |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
907 |
> |
do_pot) |
908 |
|
endif |
909 |
+ |
|
910 |
|
endif |
911 |
< |
|
911 |
> |
|
912 |
|
end subroutine do_pair |
913 |
|
|
914 |
+ |
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
915 |
+ |
do_pot, do_stress, u_l, A, f, t, pot) |
916 |
|
|
917 |
< |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
918 |
< |
|
919 |
< |
real (kind = dp), dimension(3) :: q_i |
920 |
< |
real (kind = dp), dimension(3) :: q_j |
921 |
< |
real ( kind = dp ), intent(out) :: r_sq |
922 |
< |
real( kind = dp ) :: d(3) |
923 |
< |
real( kind = dp ) :: d_old(3) |
924 |
< |
d(1:3) = q_i(1:3) - q_j(1:3) |
925 |
< |
d_old = d |
926 |
< |
! Wrap back into periodic box if necessary |
927 |
< |
if ( SimUsesPBC() ) then |
928 |
< |
|
929 |
< |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
930 |
< |
int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
931 |
< |
|
932 |
< |
endif |
598 |
< |
r_sq = dot_product(d,d) |
599 |
< |
|
600 |
< |
end subroutine get_interatomic_vector |
917 |
> |
real( kind = dp ) :: pot, sw |
918 |
> |
real( kind = dp ), dimension(3,nLocal) :: u_l |
919 |
> |
real (kind=dp), dimension(9,nLocal) :: A |
920 |
> |
real (kind=dp), dimension(3,nLocal) :: f |
921 |
> |
real (kind=dp), dimension(3,nLocal) :: t |
922 |
> |
|
923 |
> |
logical, intent(inout) :: do_pot, do_stress |
924 |
> |
integer, intent(in) :: i, j |
925 |
> |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
926 |
> |
real ( kind = dp ) :: r, rc |
927 |
> |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
928 |
> |
|
929 |
> |
logical :: is_EAM_i, is_EAM_j |
930 |
> |
|
931 |
> |
integer :: me_i, me_j |
932 |
> |
|
933 |
|
|
934 |
< |
subroutine check_initialization(error) |
935 |
< |
integer, intent(out) :: error |
936 |
< |
|
937 |
< |
error = 0 |
938 |
< |
! Make sure we are properly initialized. |
607 |
< |
if (.not. do_forces_initialized) then |
608 |
< |
error = -1 |
609 |
< |
return |
934 |
> |
r = sqrt(rijsq) |
935 |
> |
if (SIM_uses_molecular_cutoffs) then |
936 |
> |
rc = sqrt(rcijsq) |
937 |
> |
else |
938 |
> |
rc = r |
939 |
|
endif |
940 |
+ |
|
941 |
|
|
942 |
|
#ifdef IS_MPI |
943 |
< |
if (.not. isMPISimSet()) then |
944 |
< |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
945 |
< |
error = -1 |
946 |
< |
return |
947 |
< |
endif |
948 |
< |
#endif |
949 |
< |
|
950 |
< |
return |
951 |
< |
end subroutine check_initialization |
952 |
< |
|
953 |
< |
|
954 |
< |
subroutine zero_work_arrays() |
625 |
< |
|
626 |
< |
#ifdef IS_MPI |
627 |
< |
|
628 |
< |
q_Row = 0.0_dp |
629 |
< |
q_Col = 0.0_dp |
630 |
< |
|
631 |
< |
u_l_Row = 0.0_dp |
632 |
< |
u_l_Col = 0.0_dp |
633 |
< |
|
634 |
< |
A_Row = 0.0_dp |
635 |
< |
A_Col = 0.0_dp |
636 |
< |
|
637 |
< |
f_Row = 0.0_dp |
638 |
< |
f_Col = 0.0_dp |
639 |
< |
f_Temp = 0.0_dp |
640 |
< |
|
641 |
< |
t_Row = 0.0_dp |
642 |
< |
t_Col = 0.0_dp |
643 |
< |
t_Temp = 0.0_dp |
644 |
< |
|
645 |
< |
pot_Row = 0.0_dp |
646 |
< |
pot_Col = 0.0_dp |
647 |
< |
pot_Temp = 0.0_dp |
648 |
< |
|
649 |
< |
rf_Row = 0.0_dp |
650 |
< |
rf_Col = 0.0_dp |
651 |
< |
rf_Temp = 0.0_dp |
652 |
< |
|
653 |
< |
#endif |
654 |
< |
|
655 |
< |
rf = 0.0_dp |
656 |
< |
tau_Temp = 0.0_dp |
657 |
< |
virial_Temp = 0.0_dp |
658 |
< |
|
659 |
< |
end subroutine zero_work_arrays |
660 |
< |
|
661 |
< |
function skipThisPair(atom1, atom2) result(skip_it) |
662 |
< |
integer, intent(in) :: atom1 |
663 |
< |
integer, intent(in), optional :: atom2 |
664 |
< |
logical :: skip_it |
665 |
< |
integer :: unique_id_1, unique_id_2 |
666 |
< |
integer :: me_i,me_j |
667 |
< |
integer :: i |
668 |
< |
|
669 |
< |
skip_it = .false. |
670 |
< |
|
671 |
< |
!! there are a number of reasons to skip a pair or a particle |
672 |
< |
!! mostly we do this to exclude atoms who are involved in short |
673 |
< |
!! range interactions (bonds, bends, torsions), but we also need |
674 |
< |
!! to exclude some overcounted interactions that result from |
675 |
< |
!! the parallel decomposition |
676 |
< |
|
677 |
< |
#ifdef IS_MPI |
678 |
< |
!! in MPI, we have to look up the unique IDs for each atom |
679 |
< |
unique_id_1 = tagRow(atom1) |
680 |
< |
#else |
681 |
< |
!! in the normal loop, the atom numbers are unique |
682 |
< |
unique_id_1 = atom1 |
683 |
< |
#endif |
684 |
< |
|
685 |
< |
!! We were called with only one atom, so just check the global exclude |
686 |
< |
!! list for this atom |
687 |
< |
if (.not. present(atom2)) then |
688 |
< |
do i = 1, nExcludes_global |
689 |
< |
if (excludesGlobal(i) == unique_id_1) then |
690 |
< |
skip_it = .true. |
691 |
< |
return |
692 |
< |
end if |
693 |
< |
end do |
694 |
< |
return |
695 |
< |
end if |
696 |
< |
|
697 |
< |
#ifdef IS_MPI |
698 |
< |
unique_id_2 = tagColumn(atom2) |
699 |
< |
#else |
700 |
< |
unique_id_2 = atom2 |
943 |
> |
if (AtomRowToGlobal(i) .eq. AtomColToGlobal(j)) then |
944 |
> |
write(0,*) 'do_prepair is doing', i , j, AtomRowToGlobal(i), AtomColToGlobal(j) |
945 |
> |
endif |
946 |
> |
|
947 |
> |
me_i = atid_row(i) |
948 |
> |
me_j = atid_col(j) |
949 |
> |
|
950 |
> |
#else |
951 |
> |
|
952 |
> |
me_i = atid(i) |
953 |
> |
me_j = atid(j) |
954 |
> |
|
955 |
|
#endif |
956 |
+ |
|
957 |
+ |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
958 |
+ |
|
959 |
+ |
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
960 |
+ |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
961 |
+ |
|
962 |
+ |
endif |
963 |
+ |
|
964 |
+ |
end subroutine do_prepair |
965 |
+ |
|
966 |
+ |
|
967 |
+ |
subroutine do_preforce(nlocal,pot) |
968 |
+ |
integer :: nlocal |
969 |
+ |
real( kind = dp ) :: pot |
970 |
+ |
|
971 |
+ |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
972 |
+ |
call calc_EAM_preforce_Frho(nlocal,pot) |
973 |
+ |
endif |
974 |
+ |
|
975 |
+ |
|
976 |
+ |
end subroutine do_preforce |
977 |
+ |
|
978 |
+ |
|
979 |
+ |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
980 |
+ |
|
981 |
+ |
real (kind = dp), dimension(3) :: q_i |
982 |
+ |
real (kind = dp), dimension(3) :: q_j |
983 |
+ |
real ( kind = dp ), intent(out) :: r_sq |
984 |
+ |
real( kind = dp ) :: d(3), scaled(3) |
985 |
+ |
integer i |
986 |
+ |
|
987 |
+ |
d(1:3) = q_j(1:3) - q_i(1:3) |
988 |
+ |
|
989 |
+ |
! Wrap back into periodic box if necessary |
990 |
+ |
if ( SIM_uses_PBC ) then |
991 |
+ |
|
992 |
+ |
if( .not.boxIsOrthorhombic ) then |
993 |
+ |
! calc the scaled coordinates. |
994 |
+ |
|
995 |
+ |
scaled = matmul(HmatInv, d) |
996 |
+ |
|
997 |
+ |
! wrap the scaled coordinates |
998 |
+ |
|
999 |
+ |
scaled = scaled - anint(scaled) |
1000 |
+ |
|
1001 |
+ |
|
1002 |
+ |
! calc the wrapped real coordinates from the wrapped scaled |
1003 |
+ |
! coordinates |
1004 |
+ |
|
1005 |
+ |
d = matmul(Hmat,scaled) |
1006 |
+ |
|
1007 |
+ |
else |
1008 |
+ |
! calc the scaled coordinates. |
1009 |
+ |
|
1010 |
+ |
do i = 1, 3 |
1011 |
+ |
scaled(i) = d(i) * HmatInv(i,i) |
1012 |
+ |
|
1013 |
+ |
! wrap the scaled coordinates |
1014 |
+ |
|
1015 |
+ |
scaled(i) = scaled(i) - anint(scaled(i)) |
1016 |
+ |
|
1017 |
+ |
! calc the wrapped real coordinates from the wrapped scaled |
1018 |
+ |
! coordinates |
1019 |
+ |
|
1020 |
+ |
d(i) = scaled(i)*Hmat(i,i) |
1021 |
+ |
enddo |
1022 |
+ |
endif |
1023 |
+ |
|
1024 |
+ |
endif |
1025 |
+ |
|
1026 |
+ |
r_sq = dot_product(d,d) |
1027 |
+ |
|
1028 |
+ |
end subroutine get_interatomic_vector |
1029 |
+ |
|
1030 |
+ |
subroutine zero_work_arrays() |
1031 |
+ |
|
1032 |
+ |
#ifdef IS_MPI |
1033 |
+ |
|
1034 |
+ |
q_Row = 0.0_dp |
1035 |
+ |
q_Col = 0.0_dp |
1036 |
|
|
1037 |
+ |
q_group_Row = 0.0_dp |
1038 |
+ |
q_group_Col = 0.0_dp |
1039 |
+ |
|
1040 |
+ |
u_l_Row = 0.0_dp |
1041 |
+ |
u_l_Col = 0.0_dp |
1042 |
+ |
|
1043 |
+ |
A_Row = 0.0_dp |
1044 |
+ |
A_Col = 0.0_dp |
1045 |
+ |
|
1046 |
+ |
f_Row = 0.0_dp |
1047 |
+ |
f_Col = 0.0_dp |
1048 |
+ |
f_Temp = 0.0_dp |
1049 |
+ |
|
1050 |
+ |
t_Row = 0.0_dp |
1051 |
+ |
t_Col = 0.0_dp |
1052 |
+ |
t_Temp = 0.0_dp |
1053 |
+ |
|
1054 |
+ |
pot_Row = 0.0_dp |
1055 |
+ |
pot_Col = 0.0_dp |
1056 |
+ |
pot_Temp = 0.0_dp |
1057 |
+ |
|
1058 |
+ |
rf_Row = 0.0_dp |
1059 |
+ |
rf_Col = 0.0_dp |
1060 |
+ |
rf_Temp = 0.0_dp |
1061 |
+ |
|
1062 |
+ |
#endif |
1063 |
+ |
|
1064 |
+ |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1065 |
+ |
call clean_EAM() |
1066 |
+ |
endif |
1067 |
+ |
|
1068 |
+ |
rf = 0.0_dp |
1069 |
+ |
tau_Temp = 0.0_dp |
1070 |
+ |
virial_Temp = 0.0_dp |
1071 |
+ |
end subroutine zero_work_arrays |
1072 |
+ |
|
1073 |
+ |
function skipThisPair(atom1, atom2) result(skip_it) |
1074 |
+ |
integer, intent(in) :: atom1 |
1075 |
+ |
integer, intent(in), optional :: atom2 |
1076 |
+ |
logical :: skip_it |
1077 |
+ |
integer :: unique_id_1, unique_id_2 |
1078 |
+ |
integer :: me_i,me_j |
1079 |
+ |
integer :: i |
1080 |
+ |
|
1081 |
+ |
skip_it = .false. |
1082 |
+ |
|
1083 |
+ |
!! there are a number of reasons to skip a pair or a particle |
1084 |
+ |
!! mostly we do this to exclude atoms who are involved in short |
1085 |
+ |
!! range interactions (bonds, bends, torsions), but we also need |
1086 |
+ |
!! to exclude some overcounted interactions that result from |
1087 |
+ |
!! the parallel decomposition |
1088 |
+ |
|
1089 |
|
#ifdef IS_MPI |
1090 |
< |
!! this situation should only arise in MPI simulations |
1091 |
< |
if (unique_id_1 == unique_id_2) then |
1092 |
< |
skip_it = .true. |
1093 |
< |
return |
1094 |
< |
end if |
709 |
< |
|
710 |
< |
!! this prevents us from doing the pair on multiple processors |
711 |
< |
if (unique_id_1 < unique_id_2) then |
712 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
713 |
< |
skip_it = .true. |
714 |
< |
return |
715 |
< |
endif |
716 |
< |
else |
717 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
718 |
< |
skip_it = .true. |
719 |
< |
return |
720 |
< |
endif |
721 |
< |
endif |
1090 |
> |
!! in MPI, we have to look up the unique IDs for each atom |
1091 |
> |
unique_id_1 = AtomRowToGlobal(atom1) |
1092 |
> |
#else |
1093 |
> |
!! in the normal loop, the atom numbers are unique |
1094 |
> |
unique_id_1 = atom1 |
1095 |
|
#endif |
1096 |
+ |
|
1097 |
+ |
!! We were called with only one atom, so just check the global exclude |
1098 |
+ |
!! list for this atom |
1099 |
+ |
if (.not. present(atom2)) then |
1100 |
+ |
do i = 1, nExcludes_global |
1101 |
+ |
if (excludesGlobal(i) == unique_id_1) then |
1102 |
+ |
skip_it = .true. |
1103 |
+ |
return |
1104 |
+ |
end if |
1105 |
+ |
end do |
1106 |
+ |
return |
1107 |
+ |
end if |
1108 |
+ |
|
1109 |
+ |
#ifdef IS_MPI |
1110 |
+ |
unique_id_2 = AtomColToGlobal(atom2) |
1111 |
+ |
#else |
1112 |
+ |
unique_id_2 = atom2 |
1113 |
+ |
#endif |
1114 |
+ |
|
1115 |
+ |
#ifdef IS_MPI |
1116 |
+ |
!! this situation should only arise in MPI simulations |
1117 |
+ |
if (unique_id_1 == unique_id_2) then |
1118 |
+ |
skip_it = .true. |
1119 |
+ |
return |
1120 |
+ |
end if |
1121 |
+ |
|
1122 |
+ |
!! this prevents us from doing the pair on multiple processors |
1123 |
+ |
if (unique_id_1 < unique_id_2) then |
1124 |
+ |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1125 |
+ |
skip_it = .true. |
1126 |
+ |
return |
1127 |
+ |
endif |
1128 |
+ |
else |
1129 |
+ |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1130 |
+ |
skip_it = .true. |
1131 |
+ |
return |
1132 |
+ |
endif |
1133 |
+ |
endif |
1134 |
+ |
#endif |
1135 |
+ |
|
1136 |
+ |
!! the rest of these situations can happen in all simulations: |
1137 |
+ |
do i = 1, nExcludes_global |
1138 |
+ |
if ((excludesGlobal(i) == unique_id_1) .or. & |
1139 |
+ |
(excludesGlobal(i) == unique_id_2)) then |
1140 |
+ |
skip_it = .true. |
1141 |
+ |
return |
1142 |
+ |
endif |
1143 |
+ |
enddo |
1144 |
+ |
|
1145 |
+ |
do i = 1, nSkipsForAtom(atom1) |
1146 |
+ |
if (skipsForAtom(atom1, i) .eq. unique_id_2) then |
1147 |
+ |
skip_it = .true. |
1148 |
+ |
return |
1149 |
+ |
endif |
1150 |
+ |
end do |
1151 |
+ |
|
1152 |
+ |
return |
1153 |
+ |
end function skipThisPair |
1154 |
|
|
1155 |
< |
!! the rest of these situations can happen in all simulations: |
1156 |
< |
do i = 1, nExcludes_global |
1157 |
< |
if ((excludesGlobal(i) == unique_id_1) .or. & |
1158 |
< |
(excludesGlobal(i) == unique_id_2)) then |
1159 |
< |
skip_it = .true. |
1160 |
< |
return |
1161 |
< |
endif |
1162 |
< |
enddo |
1155 |
> |
function FF_UsesDirectionalAtoms() result(doesit) |
1156 |
> |
logical :: doesit |
1157 |
> |
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
1158 |
> |
FF_uses_GB .or. FF_uses_RF |
1159 |
> |
end function FF_UsesDirectionalAtoms |
1160 |
> |
|
1161 |
> |
function FF_RequiresPrepairCalc() result(doesit) |
1162 |
> |
logical :: doesit |
1163 |
> |
doesit = FF_uses_EAM |
1164 |
> |
end function FF_RequiresPrepairCalc |
1165 |
> |
|
1166 |
> |
function FF_RequiresPostpairCalc() result(doesit) |
1167 |
> |
logical :: doesit |
1168 |
> |
doesit = FF_uses_RF |
1169 |
> |
end function FF_RequiresPostpairCalc |
1170 |
> |
|
1171 |
> |
#ifdef PROFILE |
1172 |
> |
function getforcetime() result(totalforcetime) |
1173 |
> |
real(kind=dp) :: totalforcetime |
1174 |
> |
totalforcetime = forcetime |
1175 |
> |
end function getforcetime |
1176 |
> |
#endif |
1177 |
> |
|
1178 |
> |
!! This cleans componets of force arrays belonging only to fortran |
1179 |
|
|
1180 |
< |
do i = 1, nExcludes_local |
1181 |
< |
if (excludesLocal(1,i) == unique_id_1) then |
1182 |
< |
if (excludesLocal(2,i) == unique_id_2) then |
1183 |
< |
skip_it = .true. |
1184 |
< |
return |
1185 |
< |
endif |
1186 |
< |
else |
1187 |
< |
if (excludesLocal(1,i) == unique_id_2) then |
1188 |
< |
if (excludesLocal(2,i) == unique_id_1) then |
1189 |
< |
skip_it = .true. |
1190 |
< |
return |
1191 |
< |
endif |
1192 |
< |
endif |
1193 |
< |
endif |
1194 |
< |
end do |
1195 |
< |
|
1196 |
< |
return |
1197 |
< |
end function skipThisPair |
1198 |
< |
|
1199 |
< |
function FF_UsesDirectionalAtoms() result(doesit) |
1200 |
< |
logical :: doesit |
1201 |
< |
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
1202 |
< |
FF_uses_GB .or. FF_uses_RF |
1203 |
< |
end function FF_UsesDirectionalAtoms |
757 |
< |
|
758 |
< |
function FF_RequiresPrepairCalc() result(doesit) |
759 |
< |
logical :: doesit |
760 |
< |
doesit = FF_uses_EAM |
761 |
< |
end function FF_RequiresPrepairCalc |
762 |
< |
|
763 |
< |
function FF_RequiresPostpairCalc() result(doesit) |
764 |
< |
logical :: doesit |
765 |
< |
doesit = FF_uses_RF |
766 |
< |
end function FF_RequiresPostpairCalc |
767 |
< |
|
1180 |
> |
subroutine add_stress_tensor(dpair, fpair) |
1181 |
> |
|
1182 |
> |
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
1183 |
> |
|
1184 |
> |
! because the d vector is the rj - ri vector, and |
1185 |
> |
! because fx, fy, fz are the force on atom i, we need a |
1186 |
> |
! negative sign here: |
1187 |
> |
|
1188 |
> |
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
1189 |
> |
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
1190 |
> |
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
1191 |
> |
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
1192 |
> |
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
1193 |
> |
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
1194 |
> |
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
1195 |
> |
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
1196 |
> |
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
1197 |
> |
|
1198 |
> |
!write(*,'(6es12.3)') fpair(1:3), tau_Temp(1), tau_Temp(5), tau_temp(9) |
1199 |
> |
virial_Temp = virial_Temp + & |
1200 |
> |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
1201 |
> |
|
1202 |
> |
end subroutine add_stress_tensor |
1203 |
> |
|
1204 |
|
end module do_Forces |
1205 |
+ |
|