1 |
mmeineke |
377 |
!! do_Forces.F90 |
2 |
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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 |
tim |
1206 |
!! @version $Id: do_Forces.F90,v 1.65 2004-05-27 19:51:18 tim Exp $, $Date: 2004-05-27 19:51:18 $, $Name: not supported by cvs2svn $, $Revision: 1.65 $ |
8 |
mmeineke |
377 |
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9 |
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module do_Forces |
10 |
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use force_globals |
11 |
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use simulation |
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use definitions |
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use atype_module |
14 |
gezelter |
1150 |
use switcheroo |
15 |
mmeineke |
377 |
use neighborLists |
16 |
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use lj |
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use sticky_pair |
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use dipole_dipole |
19 |
gezelter |
941 |
use charge_charge |
20 |
mmeineke |
377 |
use reaction_field |
21 |
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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 |
26 |
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use mpiSimulation |
27 |
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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 |
gezelter |
1197 |
INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
37 |
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INTEGER, PARAMETER:: PAIR_LOOP = 2 |
38 |
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39 |
chuckv |
900 |
logical, save :: haveRlist = .false. |
40 |
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logical, save :: haveNeighborList = .false. |
41 |
mmeineke |
626 |
logical, save :: havePolicies = .false. |
42 |
chuckv |
900 |
logical, save :: haveSIMvariables = .false. |
43 |
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logical, save :: havePropertyMap = .false. |
44 |
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logical, save :: haveSaneForceField = .false. |
45 |
mmeineke |
377 |
logical, save :: FF_uses_LJ |
46 |
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logical, save :: FF_uses_sticky |
47 |
gezelter |
941 |
logical, save :: FF_uses_charges |
48 |
mmeineke |
377 |
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 |
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logical, save :: FF_uses_EAM |
52 |
chuckv |
900 |
logical, save :: SIM_uses_LJ |
53 |
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logical, save :: SIM_uses_sticky |
54 |
gezelter |
941 |
logical, save :: SIM_uses_charges |
55 |
chuckv |
900 |
logical, save :: SIM_uses_dipoles |
56 |
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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 |
63 |
gezelter |
1138 |
logical, save :: SIM_uses_molecular_cutoffs |
64 |
mmeineke |
377 |
|
65 |
mmeineke |
626 |
real(kind=dp), save :: rlist, rlistsq |
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67 |
mmeineke |
377 |
public :: init_FF |
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public :: do_force_loop |
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mmeineke |
626 |
public :: setRlistDF |
70 |
mmeineke |
377 |
|
71 |
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 |
75 |
mmeineke |
891 |
integer :: nLoops |
76 |
chuckv |
694 |
#endif |
77 |
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78 |
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. |
84 |
gezelter |
941 |
logical :: is_charge = .false. |
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real(kind=DP) :: charge = 0.0_DP |
86 |
chuckv |
900 |
real(kind=DP) :: dipole_moment = 0.0_DP |
87 |
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end type Properties |
88 |
chuckv |
895 |
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89 |
chuckv |
900 |
type(Properties), dimension(:),allocatable :: PropertyMap |
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91 |
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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100 |
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haveRlist = .true. |
101 |
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102 |
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end subroutine setRlistDF |
103 |
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104 |
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) |
114 |
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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)) |
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endif |
123 |
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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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gezelter |
941 |
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128 |
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call getElementProperty(atypes, i, "is_Charge", thisProperty) |
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PropertyMap(i)%is_Charge = thisProperty |
130 |
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131 |
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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 |
134 |
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endif |
135 |
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136 |
chuckv |
900 |
call getElementProperty(atypes, i, "is_DP", thisProperty) |
137 |
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PropertyMap(i)%is_DP = thisProperty |
138 |
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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 |
143 |
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144 |
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call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
145 |
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PropertyMap(i)%is_Sticky = thisProperty |
146 |
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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 |
151 |
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152 |
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havePropertyMap = .true. |
153 |
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154 |
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end subroutine createPropertyMap |
155 |
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156 |
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subroutine setSimVariables() |
157 |
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SIM_uses_LJ = SimUsesLJ() |
158 |
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SIM_uses_sticky = SimUsesSticky() |
159 |
gezelter |
941 |
SIM_uses_charges = SimUsesCharges() |
160 |
chuckv |
900 |
SIM_uses_dipoles = SimUsesDipoles() |
161 |
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SIM_uses_RF = SimUsesRF() |
162 |
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SIM_uses_GB = SimUsesGB() |
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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 |
tim |
1144 |
!SIM_uses_molecular_cutoffs = SimUsesMolecularCutoffs() |
169 |
chuckv |
900 |
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170 |
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haveSIMvariables = .true. |
171 |
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172 |
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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 |
177 |
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178 |
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integer :: myStatus |
179 |
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error = 0 |
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182 |
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if (.not. havePropertyMap) then |
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myStatus = 0 |
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186 |
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call createPropertyMap(myStatus) |
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188 |
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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 |
194 |
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195 |
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if (.not. haveSIMvariables) then |
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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 |
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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 |
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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 |
234 |
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235 |
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236 |
mmeineke |
377 |
subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
237 |
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238 |
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integer, intent(in) :: LJMIXPOLICY |
239 |
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logical, intent(in) :: use_RF_c |
240 |
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241 |
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integer, intent(out) :: thisStat |
242 |
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integer :: my_status, nMatches |
243 |
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integer, pointer :: MatchList(:) => null() |
244 |
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real(kind=dp) :: rcut, rrf, rt, dielect |
245 |
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246 |
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!! assume things are copacetic, unless they aren't |
247 |
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thisStat = 0 |
248 |
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249 |
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!! Fortran's version of a cast: |
250 |
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FF_uses_RF = use_RF_c |
251 |
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252 |
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!! init_FF is called *after* all of the atom types have been |
253 |
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!! defined in atype_module using the new_atype subroutine. |
254 |
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!! |
255 |
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!! this will scan through the known atypes and figure out what |
256 |
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!! interactions are used by the force field. |
257 |
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258 |
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FF_uses_LJ = .false. |
259 |
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FF_uses_sticky = .false. |
260 |
gezelter |
941 |
FF_uses_charges = .false. |
261 |
mmeineke |
377 |
FF_uses_dipoles = .false. |
262 |
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FF_uses_GB = .false. |
263 |
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FF_uses_EAM = .false. |
264 |
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265 |
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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 |
gezelter |
941 |
|
268 |
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call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList) |
269 |
tim |
1113 |
if (nMatches .gt. 0) FF_uses_charges = .true. |
270 |
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271 |
mmeineke |
377 |
call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) |
272 |
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if (nMatches .gt. 0) FF_uses_dipoles = .true. |
273 |
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274 |
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call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
275 |
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MatchList) |
276 |
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if (nMatches .gt. 0) FF_uses_Sticky = .true. |
277 |
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278 |
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call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList) |
279 |
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if (nMatches .gt. 0) FF_uses_GB = .true. |
280 |
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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 |
chuckv |
900 |
!! Assume sanity (for the sake of argument) |
285 |
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haveSaneForceField = .true. |
286 |
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287 |
mmeineke |
377 |
!! check to make sure the FF_uses_RF setting makes sense |
288 |
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289 |
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if (FF_uses_dipoles) then |
290 |
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if (FF_uses_RF) then |
291 |
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dielect = getDielect() |
292 |
mmeineke |
626 |
call initialize_rf(dielect) |
293 |
mmeineke |
377 |
endif |
294 |
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else |
295 |
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if (FF_uses_RF) then |
296 |
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write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
297 |
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thisStat = -1 |
298 |
chuckv |
900 |
haveSaneForceField = .false. |
299 |
mmeineke |
377 |
return |
300 |
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endif |
301 |
mmeineke |
626 |
endif |
302 |
mmeineke |
377 |
|
303 |
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if (FF_uses_LJ) then |
304 |
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305 |
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select case (LJMIXPOLICY) |
306 |
gezelter |
834 |
case (LB_MIXING_RULE) |
307 |
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call init_lj_FF(LB_MIXING_RULE, my_status) |
308 |
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case (EXPLICIT_MIXING_RULE) |
309 |
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call init_lj_FF(EXPLICIT_MIXING_RULE, my_status) |
310 |
mmeineke |
377 |
case default |
311 |
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write(default_error,*) 'unknown LJ Mixing Policy!' |
312 |
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thisStat = -1 |
313 |
chuckv |
900 |
haveSaneForceField = .false. |
314 |
mmeineke |
377 |
return |
315 |
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end select |
316 |
|
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if (my_status /= 0) then |
317 |
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thisStat = -1 |
318 |
chuckv |
900 |
haveSaneForceField = .false. |
319 |
mmeineke |
377 |
return |
320 |
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end if |
321 |
chuckv |
900 |
havePolicies = .true. |
322 |
mmeineke |
377 |
endif |
323 |
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324 |
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if (FF_uses_sticky) then |
325 |
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call check_sticky_FF(my_status) |
326 |
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if (my_status /= 0) then |
327 |
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thisStat = -1 |
328 |
chuckv |
900 |
haveSaneForceField = .false. |
329 |
mmeineke |
377 |
return |
330 |
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end if |
331 |
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endif |
332 |
chuckv |
657 |
|
333 |
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334 |
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if (FF_uses_EAM) then |
335 |
chuckv |
801 |
call init_EAM_FF(my_status) |
336 |
chuckv |
657 |
if (my_status /= 0) then |
337 |
chuckv |
900 |
write(default_error, *) "init_EAM_FF returned a bad status" |
338 |
chuckv |
657 |
thisStat = -1 |
339 |
chuckv |
900 |
haveSaneForceField = .false. |
340 |
chuckv |
657 |
return |
341 |
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end if |
342 |
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endif |
343 |
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|
344 |
mmeineke |
377 |
if (FF_uses_GB) then |
345 |
|
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call check_gb_pair_FF(my_status) |
346 |
|
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if (my_status .ne. 0) then |
347 |
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thisStat = -1 |
348 |
chuckv |
900 |
haveSaneForceField = .false. |
349 |
mmeineke |
377 |
return |
350 |
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endif |
351 |
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endif |
352 |
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353 |
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if (FF_uses_GB .and. FF_uses_LJ) then |
354 |
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endif |
355 |
chuckv |
900 |
if (.not. haveNeighborList) then |
356 |
chuckv |
480 |
!! Create neighbor lists |
357 |
chuckv |
898 |
call expandNeighborList(nLocal, my_status) |
358 |
chuckv |
480 |
if (my_Status /= 0) then |
359 |
|
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write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
360 |
|
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thisStat = -1 |
361 |
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return |
362 |
|
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endif |
363 |
chuckv |
900 |
haveNeighborList = .true. |
364 |
chuckv |
480 |
endif |
365 |
gezelter |
1150 |
|
366 |
chuckv |
657 |
|
367 |
gezelter |
1150 |
|
368 |
mmeineke |
377 |
end subroutine init_FF |
369 |
|
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|
370 |
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371 |
|
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!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
372 |
|
|
!-------------------------------------------------------------> |
373 |
gezelter |
1150 |
subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, & |
374 |
gezelter |
1138 |
do_pot_c, do_stress_c, error) |
375 |
mmeineke |
377 |
!! Position array provided by C, dimensioned by getNlocal |
376 |
gezelter |
1166 |
real ( kind = dp ), dimension(3, nLocal) :: q |
377 |
gezelter |
1138 |
!! molecular center-of-mass position array |
378 |
tim |
1198 |
real ( kind = dp ), dimension(3, nGroups) :: q_group |
379 |
mmeineke |
377 |
!! Rotation Matrix for each long range particle in simulation. |
380 |
gezelter |
1166 |
real( kind = dp), dimension(9, nLocal) :: A |
381 |
mmeineke |
377 |
!! Unit vectors for dipoles (lab frame) |
382 |
chuckv |
898 |
real( kind = dp ), dimension(3,nLocal) :: u_l |
383 |
mmeineke |
377 |
!! Force array provided by C, dimensioned by getNlocal |
384 |
chuckv |
898 |
real ( kind = dp ), dimension(3,nLocal) :: f |
385 |
mmeineke |
377 |
!! Torsion array provided by C, dimensioned by getNlocal |
386 |
chuckv |
898 |
real( kind = dp ), dimension(3,nLocal) :: t |
387 |
chuckv |
895 |
|
388 |
mmeineke |
377 |
!! 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 |
gezelter |
1150 |
logical :: in_switching_region |
395 |
chuckv |
439 |
#ifdef IS_MPI |
396 |
chuckv |
441 |
real( kind = DP ) :: pot_local |
397 |
tim |
1198 |
integer :: nAtomsInRow |
398 |
|
|
integer :: nAtomsInCol |
399 |
chuckv |
694 |
integer :: nprocs |
400 |
tim |
1198 |
integer :: nGroupsInRow |
401 |
|
|
integer :: nGroupsInCol |
402 |
mmeineke |
377 |
#endif |
403 |
|
|
integer :: natoms |
404 |
|
|
logical :: update_nlist |
405 |
gezelter |
1197 |
integer :: i, j, jstart, jend, jnab |
406 |
|
|
integer :: istart, iend |
407 |
gezelter |
1150 |
integer :: ia, jb, atom1, atom2 |
408 |
mmeineke |
377 |
integer :: nlist |
409 |
gezelter |
1169 |
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij |
410 |
gezelter |
1150 |
real( kind = DP ) :: sw, dswdr, swderiv, mf |
411 |
gezelter |
1192 |
real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij |
412 |
mmeineke |
377 |
real(kind=dp) :: rfpot, mu_i, virial |
413 |
gezelter |
1169 |
integer :: me_i, me_j, n_in_i, n_in_j |
414 |
mmeineke |
377 |
logical :: is_dp_i |
415 |
|
|
integer :: neighborListSize |
416 |
|
|
integer :: listerror, error |
417 |
|
|
integer :: localError |
418 |
chuckv |
897 |
integer :: propPack_i, propPack_j |
419 |
gezelter |
1197 |
integer :: loopStart, loopEnd, loop |
420 |
mmeineke |
626 |
|
421 |
gezelter |
845 |
real(kind=dp) :: listSkin = 1.0 |
422 |
gezelter |
1138 |
|
423 |
mmeineke |
377 |
!! initialize local variables |
424 |
gezelter |
1138 |
|
425 |
mmeineke |
377 |
#ifdef IS_MPI |
426 |
chuckv |
441 |
pot_local = 0.0_dp |
427 |
tim |
1198 |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
428 |
|
|
nAtomsInCol = getNatomsInCol(plan_atom_col) |
429 |
|
|
nGroupsInRow = getNgroupsInRow(plan_group_row) |
430 |
|
|
nGroupsInCol = getNgroupsInCol(plan_group_col) |
431 |
mmeineke |
377 |
#else |
432 |
|
|
natoms = nlocal |
433 |
|
|
#endif |
434 |
gezelter |
1138 |
|
435 |
chuckv |
900 |
call doReadyCheck(localError) |
436 |
mmeineke |
377 |
if ( localError .ne. 0 ) then |
437 |
chuckv |
900 |
call handleError("do_force_loop", "Not Initialized") |
438 |
mmeineke |
377 |
error = -1 |
439 |
|
|
return |
440 |
|
|
end if |
441 |
|
|
call zero_work_arrays() |
442 |
gezelter |
1138 |
|
443 |
mmeineke |
377 |
do_pot = do_pot_c |
444 |
|
|
do_stress = do_stress_c |
445 |
gezelter |
1138 |
|
446 |
mmeineke |
377 |
! Gather all information needed by all force loops: |
447 |
|
|
|
448 |
|
|
#ifdef IS_MPI |
449 |
gezelter |
1138 |
|
450 |
tim |
1198 |
call gather(q, q_Row, plan_atom_row_3d) |
451 |
|
|
call gather(q, q_Col, plan_atom_col_3d) |
452 |
gezelter |
1150 |
|
453 |
tim |
1198 |
call gather(q_group, q_group_Row, plan_group_row_3d) |
454 |
|
|
call gather(q_group, q_group_Col, plan_group_col_3d) |
455 |
gezelter |
1150 |
|
456 |
chuckv |
900 |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
457 |
tim |
1198 |
call gather(u_l, u_l_Row, plan_atom_row_3d) |
458 |
|
|
call gather(u_l, u_l_Col, plan_atom_col_3d) |
459 |
mmeineke |
377 |
|
460 |
tim |
1198 |
call gather(A, A_Row, plan_atom_row_rotation) |
461 |
|
|
call gather(A, A_Col, plan_atom_col_rotation) |
462 |
mmeineke |
377 |
endif |
463 |
|
|
|
464 |
|
|
#endif |
465 |
gezelter |
1138 |
|
466 |
|
|
!! Begin force loop timing: |
467 |
chuckv |
694 |
#ifdef PROFILE |
468 |
|
|
call cpu_time(forceTimeInitial) |
469 |
|
|
nloops = nloops + 1 |
470 |
|
|
#endif |
471 |
gezelter |
1138 |
|
472 |
gezelter |
1197 |
loopEnd = PAIR_LOOP |
473 |
chuckv |
900 |
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
474 |
gezelter |
1197 |
loopStart = PREPAIR_LOOP |
475 |
|
|
else |
476 |
|
|
loopStart = PAIR_LOOP |
477 |
|
|
endif |
478 |
gezelter |
1150 |
|
479 |
gezelter |
1197 |
do loop = loopStart, loopEnd |
480 |
gezelter |
1150 |
|
481 |
gezelter |
1197 |
! See if we need to update neighbor lists |
482 |
|
|
! (but only on the first time through): |
483 |
|
|
if (loop .eq. loopStart) then |
484 |
tim |
1198 |
call checkNeighborList(nGroups, q_group, listSkin, update_nlist) |
485 |
gezelter |
1197 |
endif |
486 |
gezelter |
1138 |
|
487 |
|
|
if (update_nlist) then |
488 |
gezelter |
1197 |
!! save current configuration and construct neighbor list |
489 |
tim |
1198 |
#ifdef IS_MPI |
490 |
|
|
call saveNeighborList(nGroupsInRow, q_group) |
491 |
|
|
#else |
492 |
|
|
call saveNeighborList(nGroups, q_group) |
493 |
|
|
#endif |
494 |
gezelter |
1138 |
neighborListSize = size(list) |
495 |
gezelter |
1197 |
nlist = 0 |
496 |
|
|
endif |
497 |
|
|
|
498 |
|
|
istart = 1 |
499 |
gezelter |
1192 |
#ifdef IS_MPI |
500 |
tim |
1198 |
iend = nGroupsInRow |
501 |
gezelter |
1192 |
#else |
502 |
tim |
1198 |
iend = nGroups - 1 |
503 |
gezelter |
1192 |
#endif |
504 |
gezelter |
1197 |
outer: do i = istart, iend |
505 |
|
|
|
506 |
|
|
if (update_nlist) point(i) = nlist + 1 |
507 |
|
|
|
508 |
tim |
1198 |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
509 |
gezelter |
1197 |
|
510 |
|
|
if (update_nlist) then |
511 |
gezelter |
1192 |
#ifdef IS_MPI |
512 |
|
|
jstart = 1 |
513 |
tim |
1198 |
jend = nGroupsInCol |
514 |
gezelter |
1192 |
#else |
515 |
|
|
jstart = i+1 |
516 |
tim |
1198 |
jend = nGroups |
517 |
gezelter |
1192 |
#endif |
518 |
gezelter |
1197 |
else |
519 |
|
|
jstart = point(i) |
520 |
|
|
jend = point(i+1) - 1 |
521 |
|
|
! make sure group i has neighbors |
522 |
|
|
if (jstart .gt. jend) cycle outer |
523 |
|
|
endif |
524 |
|
|
|
525 |
|
|
do jnab = jstart, jend |
526 |
|
|
if (update_nlist) then |
527 |
|
|
j = jnab |
528 |
|
|
else |
529 |
|
|
j = list(jnab) |
530 |
|
|
endif |
531 |
gezelter |
1199 |
|
532 |
gezelter |
1192 |
#ifdef IS_MPI |
533 |
gezelter |
1197 |
call get_interatomic_vector(q_group_Row(:,i), & |
534 |
|
|
q_group_Col(:,j), d_grp, rgrpsq) |
535 |
gezelter |
1192 |
#else |
536 |
gezelter |
1197 |
call get_interatomic_vector(q_group(:,i), & |
537 |
|
|
q_group(:,j), d_grp, rgrpsq) |
538 |
|
|
#endif |
539 |
gezelter |
1199 |
|
540 |
gezelter |
1197 |
if (rgrpsq < rlistsq) then |
541 |
|
|
if (update_nlist) then |
542 |
gezelter |
1138 |
nlist = nlist + 1 |
543 |
|
|
|
544 |
|
|
if (nlist > neighborListSize) then |
545 |
tim |
1198 |
#ifdef IS_MPI |
546 |
|
|
call expandNeighborList(nGroupsInRow, listerror) |
547 |
|
|
#else |
548 |
|
|
call expandNeighborList(nGroups, listerror) |
549 |
|
|
#endif |
550 |
gezelter |
1138 |
if (listerror /= 0) then |
551 |
|
|
error = -1 |
552 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
553 |
|
|
return |
554 |
|
|
end if |
555 |
|
|
neighborListSize = size(list) |
556 |
|
|
endif |
557 |
|
|
|
558 |
gezelter |
1197 |
list(nlist) = j |
559 |
|
|
endif |
560 |
gezelter |
1138 |
|
561 |
gezelter |
1197 |
if (loop .eq. PAIR_LOOP) then |
562 |
|
|
vij = 0.0d0 |
563 |
|
|
fij(1:3) = 0.0d0 |
564 |
mmeineke |
377 |
endif |
565 |
|
|
|
566 |
gezelter |
1150 |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
567 |
|
|
in_switching_region) |
568 |
gezelter |
1197 |
|
569 |
tim |
1198 |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
570 |
gezelter |
1150 |
|
571 |
tim |
1198 |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
572 |
gezelter |
1197 |
|
573 |
tim |
1198 |
atom1 = groupListRow(ia) |
574 |
gezelter |
1150 |
|
575 |
tim |
1198 |
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
576 |
gezelter |
1150 |
|
577 |
tim |
1198 |
atom2 = groupListCol(jb) |
578 |
gezelter |
1197 |
|
579 |
|
|
if (skipThisPair(atom1, atom2)) cycle inner |
580 |
|
|
|
581 |
gezelter |
1169 |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
582 |
|
|
d_atm(1:3) = d_grp(1:3) |
583 |
|
|
ratmsq = rgrpsq |
584 |
|
|
else |
585 |
gezelter |
1192 |
#ifdef IS_MPI |
586 |
gezelter |
1169 |
call get_interatomic_vector(q_Row(:,atom1), & |
587 |
|
|
q_Col(:,atom2), d_atm, ratmsq) |
588 |
gezelter |
1192 |
#else |
589 |
|
|
call get_interatomic_vector(q(:,atom1), & |
590 |
|
|
q(:,atom2), d_atm, ratmsq) |
591 |
|
|
#endif |
592 |
gezelter |
1169 |
endif |
593 |
gezelter |
1197 |
if (loop .eq. PREPAIR_LOOP) then |
594 |
gezelter |
1192 |
#ifdef IS_MPI |
595 |
gezelter |
1197 |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
596 |
|
|
rgrpsq, d_grp, do_pot, do_stress, & |
597 |
|
|
u_l, A, f, t, pot_local) |
598 |
gezelter |
1192 |
#else |
599 |
gezelter |
1197 |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
600 |
|
|
rgrpsq, d_grp, do_pot, do_stress, & |
601 |
|
|
u_l, A, f, t, pot) |
602 |
|
|
#endif |
603 |
|
|
else |
604 |
|
|
#ifdef IS_MPI |
605 |
|
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
606 |
|
|
do_pot, & |
607 |
|
|
u_l, A, f, t, pot_local, vpair, fpair) |
608 |
gezelter |
1192 |
#else |
609 |
gezelter |
1197 |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
610 |
|
|
do_pot, & |
611 |
|
|
u_l, A, f, t, pot, vpair, fpair) |
612 |
gezelter |
1192 |
#endif |
613 |
gezelter |
1197 |
vij = vij + vpair |
614 |
|
|
fij(1:3) = fij(1:3) + fpair(1:3) |
615 |
|
|
endif |
616 |
|
|
enddo inner |
617 |
|
|
enddo |
618 |
gezelter |
1138 |
|
619 |
gezelter |
1197 |
if (loop .eq. PAIR_LOOP) then |
620 |
|
|
if (in_switching_region) then |
621 |
|
|
swderiv = vij*dswdr/rgrp |
622 |
|
|
fij(1) = fij(1) + swderiv*d_grp(1) |
623 |
|
|
fij(2) = fij(2) + swderiv*d_grp(2) |
624 |
|
|
fij(3) = fij(3) + swderiv*d_grp(3) |
625 |
gezelter |
1150 |
|
626 |
tim |
1198 |
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
627 |
|
|
atom1=groupListRow(ia) |
628 |
|
|
mf = mfactRow(atom1) |
629 |
gezelter |
1192 |
#ifdef IS_MPI |
630 |
gezelter |
1197 |
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
631 |
|
|
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
632 |
|
|
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
633 |
gezelter |
1192 |
#else |
634 |
gezelter |
1197 |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
635 |
|
|
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
636 |
|
|
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
637 |
gezelter |
1192 |
#endif |
638 |
gezelter |
1197 |
enddo |
639 |
|
|
|
640 |
tim |
1198 |
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
641 |
|
|
atom2=groupListCol(jb) |
642 |
|
|
mf = mfactCol(atom2) |
643 |
gezelter |
1192 |
#ifdef IS_MPI |
644 |
gezelter |
1197 |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
645 |
|
|
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
646 |
|
|
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
647 |
gezelter |
1192 |
#else |
648 |
gezelter |
1197 |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
649 |
|
|
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
650 |
|
|
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
651 |
gezelter |
1192 |
#endif |
652 |
gezelter |
1197 |
enddo |
653 |
|
|
endif |
654 |
gezelter |
1150 |
|
655 |
gezelter |
1197 |
if (do_stress) call add_stress_tensor(d_grp, fij) |
656 |
|
|
endif |
657 |
|
|
end if |
658 |
|
|
enddo |
659 |
|
|
enddo outer |
660 |
|
|
|
661 |
|
|
if (update_nlist) then |
662 |
gezelter |
1192 |
#ifdef IS_MPI |
663 |
tim |
1198 |
point(nGroupsInRow + 1) = nlist + 1 |
664 |
gezelter |
1197 |
#else |
665 |
tim |
1198 |
point(nGroups) = nlist + 1 |
666 |
gezelter |
1192 |
#endif |
667 |
gezelter |
1197 |
if (loop .eq. PREPAIR_LOOP) then |
668 |
|
|
! we just did the neighbor list update on the first |
669 |
|
|
! pass, so we don't need to do it |
670 |
|
|
! again on the second pass |
671 |
|
|
update_nlist = .false. |
672 |
mmeineke |
377 |
endif |
673 |
gezelter |
1197 |
endif |
674 |
|
|
|
675 |
|
|
if (loop .eq. PREPAIR_LOOP) then |
676 |
|
|
call do_preforce(nlocal, pot) |
677 |
|
|
endif |
678 |
|
|
|
679 |
|
|
enddo |
680 |
gezelter |
1169 |
|
681 |
gezelter |
1138 |
!! Do timing |
682 |
chuckv |
694 |
#ifdef PROFILE |
683 |
|
|
call cpu_time(forceTimeFinal) |
684 |
|
|
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
685 |
gezelter |
1150 |
#endif |
686 |
gezelter |
1138 |
|
687 |
mmeineke |
377 |
#ifdef IS_MPI |
688 |
|
|
!!distribute forces |
689 |
gezelter |
1138 |
|
690 |
chuckv |
438 |
f_temp = 0.0_dp |
691 |
tim |
1198 |
call scatter(f_Row,f_temp,plan_atom_row_3d) |
692 |
chuckv |
438 |
do i = 1,nlocal |
693 |
|
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
694 |
|
|
end do |
695 |
gezelter |
1138 |
|
696 |
chuckv |
438 |
f_temp = 0.0_dp |
697 |
tim |
1198 |
call scatter(f_Col,f_temp,plan_atom_col_3d) |
698 |
mmeineke |
377 |
do i = 1,nlocal |
699 |
|
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
700 |
|
|
end do |
701 |
|
|
|
702 |
chuckv |
900 |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
703 |
chuckv |
438 |
t_temp = 0.0_dp |
704 |
tim |
1198 |
call scatter(t_Row,t_temp,plan_atom_row_3d) |
705 |
chuckv |
438 |
do i = 1,nlocal |
706 |
|
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
707 |
|
|
end do |
708 |
|
|
t_temp = 0.0_dp |
709 |
tim |
1198 |
call scatter(t_Col,t_temp,plan_atom_col_3d) |
710 |
mmeineke |
377 |
|
711 |
|
|
do i = 1,nlocal |
712 |
|
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
713 |
|
|
end do |
714 |
|
|
endif |
715 |
|
|
|
716 |
|
|
if (do_pot) then |
717 |
|
|
! scatter/gather pot_row into the members of my column |
718 |
tim |
1198 |
call scatter(pot_Row, pot_Temp, plan_atom_row) |
719 |
gezelter |
1138 |
|
720 |
mmeineke |
377 |
! scatter/gather pot_local into all other procs |
721 |
|
|
! add resultant to get total pot |
722 |
|
|
do i = 1, nlocal |
723 |
|
|
pot_local = pot_local + pot_Temp(i) |
724 |
|
|
enddo |
725 |
chuckv |
439 |
|
726 |
|
|
pot_Temp = 0.0_DP |
727 |
gezelter |
1138 |
|
728 |
tim |
1198 |
call scatter(pot_Col, pot_Temp, plan_atom_col) |
729 |
mmeineke |
377 |
do i = 1, nlocal |
730 |
|
|
pot_local = pot_local + pot_Temp(i) |
731 |
|
|
enddo |
732 |
gezelter |
1150 |
|
733 |
gezelter |
1138 |
endif |
734 |
mmeineke |
377 |
#endif |
735 |
gezelter |
1138 |
|
736 |
chuckv |
900 |
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
737 |
mmeineke |
377 |
|
738 |
chuckv |
900 |
if (FF_uses_RF .and. SIM_uses_RF) then |
739 |
gezelter |
1138 |
|
740 |
mmeineke |
377 |
#ifdef IS_MPI |
741 |
tim |
1198 |
call scatter(rf_Row,rf,plan_atom_row_3d) |
742 |
|
|
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
743 |
mmeineke |
377 |
do i = 1,nlocal |
744 |
|
|
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
745 |
|
|
end do |
746 |
|
|
#endif |
747 |
|
|
|
748 |
chuckv |
898 |
do i = 1, nLocal |
749 |
gezelter |
1138 |
|
750 |
mmeineke |
377 |
rfpot = 0.0_DP |
751 |
|
|
#ifdef IS_MPI |
752 |
|
|
me_i = atid_row(i) |
753 |
|
|
#else |
754 |
|
|
me_i = atid(i) |
755 |
|
|
#endif |
756 |
gezelter |
1138 |
|
757 |
chuckv |
900 |
if (PropertyMap(me_i)%is_DP) then |
758 |
gezelter |
1138 |
|
759 |
chuckv |
900 |
mu_i = PropertyMap(me_i)%dipole_moment |
760 |
gezelter |
1138 |
|
761 |
mmeineke |
377 |
!! The reaction field needs to include a self contribution |
762 |
|
|
!! to the field: |
763 |
chuckv |
900 |
call accumulate_self_rf(i, mu_i, u_l) |
764 |
mmeineke |
377 |
!! Get the reaction field contribution to the |
765 |
|
|
!! potential and torques: |
766 |
|
|
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
767 |
|
|
#ifdef IS_MPI |
768 |
|
|
pot_local = pot_local + rfpot |
769 |
|
|
#else |
770 |
|
|
pot = pot + rfpot |
771 |
|
|
|
772 |
|
|
#endif |
773 |
|
|
endif |
774 |
|
|
enddo |
775 |
|
|
endif |
776 |
|
|
endif |
777 |
gezelter |
1138 |
|
778 |
|
|
|
779 |
mmeineke |
377 |
#ifdef IS_MPI |
780 |
gezelter |
1138 |
|
781 |
mmeineke |
377 |
if (do_pot) then |
782 |
chuckv |
441 |
pot = pot + pot_local |
783 |
mmeineke |
377 |
!! we assume the c code will do the allreduce to get the total potential |
784 |
|
|
!! we could do it right here if we needed to... |
785 |
|
|
endif |
786 |
gezelter |
1138 |
|
787 |
mmeineke |
377 |
if (do_stress) then |
788 |
gezelter |
1138 |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
789 |
mmeineke |
377 |
mpi_comm_world,mpi_err) |
790 |
chuckv |
470 |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
791 |
mmeineke |
377 |
mpi_comm_world,mpi_err) |
792 |
|
|
endif |
793 |
gezelter |
1138 |
|
794 |
mmeineke |
377 |
#else |
795 |
gezelter |
1138 |
|
796 |
mmeineke |
377 |
if (do_stress) then |
797 |
|
|
tau = tau_Temp |
798 |
|
|
virial = virial_Temp |
799 |
|
|
endif |
800 |
mmeineke |
887 |
|
801 |
mmeineke |
377 |
#endif |
802 |
gezelter |
1197 |
|
803 |
mmeineke |
377 |
end subroutine do_force_loop |
804 |
gezelter |
1138 |
|
805 |
gezelter |
1192 |
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
806 |
|
|
u_l, A, f, t, pot, vpair, fpair) |
807 |
mmeineke |
377 |
|
808 |
gezelter |
1150 |
real( kind = dp ) :: pot, vpair, sw |
809 |
gezelter |
1192 |
real( kind = dp ), dimension(3) :: fpair |
810 |
gezelter |
1138 |
real( kind = dp ), dimension(nLocal) :: mfact |
811 |
chuckv |
898 |
real( kind = dp ), dimension(3,nLocal) :: u_l |
812 |
gezelter |
1138 |
real( kind = dp ), dimension(9,nLocal) :: A |
813 |
|
|
real( kind = dp ), dimension(3,nLocal) :: f |
814 |
|
|
real( kind = dp ), dimension(3,nLocal) :: t |
815 |
mmeineke |
377 |
|
816 |
gezelter |
1192 |
logical, intent(inout) :: do_pot |
817 |
mmeineke |
377 |
integer, intent(in) :: i, j |
818 |
gezelter |
1150 |
real ( kind = dp ), intent(inout) :: rijsq |
819 |
|
|
real ( kind = dp ) :: r |
820 |
|
|
real ( kind = dp ), intent(inout) :: d(3) |
821 |
mmeineke |
377 |
integer :: me_i, me_j |
822 |
gezelter |
946 |
|
823 |
mmeineke |
377 |
r = sqrt(rijsq) |
824 |
gezelter |
1163 |
vpair = 0.0d0 |
825 |
gezelter |
1192 |
fpair(1:3) = 0.0d0 |
826 |
mmeineke |
377 |
|
827 |
|
|
#ifdef IS_MPI |
828 |
tim |
1198 |
if (AtomRowToGlobal(i) .eq. AtomColToGlobal(j)) then |
829 |
|
|
write(0,*) 'do_pair is doing', i , j, AtomRowToGlobal(i), AtomColToGlobal(j) |
830 |
gezelter |
490 |
endif |
831 |
mmeineke |
377 |
me_i = atid_row(i) |
832 |
|
|
me_j = atid_col(j) |
833 |
|
|
#else |
834 |
|
|
me_i = atid(i) |
835 |
|
|
me_j = atid(j) |
836 |
|
|
#endif |
837 |
chuckv |
894 |
|
838 |
chuckv |
900 |
if (FF_uses_LJ .and. SIM_uses_LJ) then |
839 |
gezelter |
946 |
|
840 |
|
|
if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then |
841 |
gezelter |
1163 |
!write(*,*) 'calling lj with' |
842 |
|
|
!write(*,*) i, j, r, rijsq |
843 |
|
|
!write(*,'(3es12.3)') d(1), d(2), d(3) |
844 |
|
|
!write(*,'(3es12.3)') sw, vpair, pot |
845 |
|
|
!write(*,*) |
846 |
|
|
|
847 |
gezelter |
1192 |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
848 |
gezelter |
946 |
endif |
849 |
|
|
|
850 |
mmeineke |
377 |
endif |
851 |
gezelter |
946 |
|
852 |
|
|
if (FF_uses_charges .and. SIM_uses_charges) then |
853 |
|
|
|
854 |
|
|
if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then |
855 |
gezelter |
1192 |
call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
856 |
gezelter |
946 |
endif |
857 |
|
|
|
858 |
|
|
endif |
859 |
|
|
|
860 |
chuckv |
900 |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
861 |
mmeineke |
377 |
|
862 |
chuckv |
900 |
if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then |
863 |
gezelter |
1192 |
call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, & |
864 |
|
|
do_pot) |
865 |
chuckv |
900 |
if (FF_uses_RF .and. SIM_uses_RF) then |
866 |
gezelter |
1160 |
call accumulate_rf(i, j, r, u_l, sw) |
867 |
gezelter |
1192 |
call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair) |
868 |
gezelter |
946 |
endif |
869 |
mmeineke |
377 |
endif |
870 |
gezelter |
946 |
|
871 |
mmeineke |
377 |
endif |
872 |
|
|
|
873 |
chuckv |
900 |
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
874 |
mmeineke |
377 |
|
875 |
chuckv |
900 |
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
876 |
gezelter |
1192 |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, A, f, t, & |
877 |
|
|
do_pot) |
878 |
mmeineke |
377 |
endif |
879 |
gezelter |
946 |
|
880 |
mmeineke |
377 |
endif |
881 |
|
|
|
882 |
|
|
|
883 |
chuckv |
900 |
if (FF_uses_GB .and. SIM_uses_GB) then |
884 |
mmeineke |
377 |
|
885 |
chuckv |
900 |
if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then |
886 |
gezelter |
1192 |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, & |
887 |
|
|
do_pot) |
888 |
mmeineke |
377 |
endif |
889 |
chuckv |
894 |
|
890 |
mmeineke |
377 |
endif |
891 |
gezelter |
946 |
|
892 |
|
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
893 |
|
|
|
894 |
|
|
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
895 |
gezelter |
1192 |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
896 |
|
|
do_pot) |
897 |
gezelter |
946 |
endif |
898 |
|
|
|
899 |
|
|
endif |
900 |
gezelter |
1150 |
|
901 |
mmeineke |
377 |
end subroutine do_pair |
902 |
|
|
|
903 |
gezelter |
1192 |
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
904 |
gezelter |
1138 |
do_pot, do_stress, u_l, A, f, t, pot) |
905 |
gezelter |
1192 |
|
906 |
|
|
real( kind = dp ) :: pot, sw |
907 |
chuckv |
898 |
real( kind = dp ), dimension(3,nLocal) :: u_l |
908 |
|
|
real (kind=dp), dimension(9,nLocal) :: A |
909 |
|
|
real (kind=dp), dimension(3,nLocal) :: f |
910 |
|
|
real (kind=dp), dimension(3,nLocal) :: t |
911 |
chuckv |
631 |
|
912 |
|
|
logical, intent(inout) :: do_pot, do_stress |
913 |
|
|
integer, intent(in) :: i, j |
914 |
gezelter |
1138 |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
915 |
|
|
real ( kind = dp ) :: r, rc |
916 |
|
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
917 |
chuckv |
631 |
|
918 |
|
|
logical :: is_EAM_i, is_EAM_j |
919 |
|
|
|
920 |
|
|
integer :: me_i, me_j |
921 |
|
|
|
922 |
gezelter |
1138 |
|
923 |
|
|
r = sqrt(rijsq) |
924 |
|
|
if (SIM_uses_molecular_cutoffs) then |
925 |
|
|
rc = sqrt(rcijsq) |
926 |
|
|
else |
927 |
|
|
rc = r |
928 |
|
|
endif |
929 |
chuckv |
631 |
|
930 |
chuckv |
669 |
|
931 |
chuckv |
631 |
#ifdef IS_MPI |
932 |
tim |
1198 |
if (AtomRowToGlobal(i) .eq. AtomColToGlobal(j)) then |
933 |
|
|
write(0,*) 'do_prepair is doing', i , j, AtomRowToGlobal(i), AtomColToGlobal(j) |
934 |
chuckv |
631 |
endif |
935 |
|
|
|
936 |
|
|
me_i = atid_row(i) |
937 |
|
|
me_j = atid_col(j) |
938 |
|
|
|
939 |
|
|
#else |
940 |
|
|
|
941 |
|
|
me_i = atid(i) |
942 |
|
|
me_j = atid(j) |
943 |
|
|
|
944 |
|
|
#endif |
945 |
gezelter |
1192 |
|
946 |
chuckv |
900 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
947 |
gezelter |
1192 |
|
948 |
chuckv |
900 |
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
949 |
chuckv |
648 |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
950 |
gezelter |
1192 |
|
951 |
chuckv |
631 |
endif |
952 |
chuckv |
900 |
|
953 |
chuckv |
673 |
end subroutine do_prepair |
954 |
gezelter |
1192 |
|
955 |
|
|
|
956 |
gezelter |
1138 |
subroutine do_preforce(nlocal,pot) |
957 |
|
|
integer :: nlocal |
958 |
|
|
real( kind = dp ) :: pot |
959 |
|
|
|
960 |
|
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
961 |
|
|
call calc_EAM_preforce_Frho(nlocal,pot) |
962 |
|
|
endif |
963 |
|
|
|
964 |
|
|
|
965 |
|
|
end subroutine do_preforce |
966 |
|
|
|
967 |
|
|
|
968 |
|
|
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
969 |
|
|
|
970 |
|
|
real (kind = dp), dimension(3) :: q_i |
971 |
|
|
real (kind = dp), dimension(3) :: q_j |
972 |
|
|
real ( kind = dp ), intent(out) :: r_sq |
973 |
|
|
real( kind = dp ) :: d(3), scaled(3) |
974 |
|
|
integer i |
975 |
|
|
|
976 |
|
|
d(1:3) = q_j(1:3) - q_i(1:3) |
977 |
|
|
|
978 |
|
|
! Wrap back into periodic box if necessary |
979 |
|
|
if ( SIM_uses_PBC ) then |
980 |
mmeineke |
377 |
|
981 |
gezelter |
1138 |
if( .not.boxIsOrthorhombic ) then |
982 |
|
|
! calc the scaled coordinates. |
983 |
|
|
|
984 |
|
|
scaled = matmul(HmatInv, d) |
985 |
|
|
|
986 |
|
|
! wrap the scaled coordinates |
987 |
|
|
|
988 |
|
|
scaled = scaled - anint(scaled) |
989 |
|
|
|
990 |
|
|
|
991 |
|
|
! calc the wrapped real coordinates from the wrapped scaled |
992 |
|
|
! coordinates |
993 |
|
|
|
994 |
|
|
d = matmul(Hmat,scaled) |
995 |
|
|
|
996 |
|
|
else |
997 |
|
|
! calc the scaled coordinates. |
998 |
|
|
|
999 |
|
|
do i = 1, 3 |
1000 |
|
|
scaled(i) = d(i) * HmatInv(i,i) |
1001 |
|
|
|
1002 |
|
|
! wrap the scaled coordinates |
1003 |
|
|
|
1004 |
|
|
scaled(i) = scaled(i) - anint(scaled(i)) |
1005 |
|
|
|
1006 |
|
|
! calc the wrapped real coordinates from the wrapped scaled |
1007 |
|
|
! coordinates |
1008 |
|
|
|
1009 |
|
|
d(i) = scaled(i)*Hmat(i,i) |
1010 |
|
|
enddo |
1011 |
|
|
endif |
1012 |
|
|
|
1013 |
|
|
endif |
1014 |
|
|
|
1015 |
|
|
r_sq = dot_product(d,d) |
1016 |
|
|
|
1017 |
|
|
end subroutine get_interatomic_vector |
1018 |
mmeineke |
377 |
|
1019 |
gezelter |
1138 |
subroutine zero_work_arrays() |
1020 |
|
|
|
1021 |
|
|
#ifdef IS_MPI |
1022 |
|
|
|
1023 |
|
|
q_Row = 0.0_dp |
1024 |
|
|
q_Col = 0.0_dp |
1025 |
mmeineke |
377 |
|
1026 |
gezelter |
1150 |
q_group_Row = 0.0_dp |
1027 |
|
|
q_group_Col = 0.0_dp |
1028 |
gezelter |
1138 |
|
1029 |
|
|
u_l_Row = 0.0_dp |
1030 |
|
|
u_l_Col = 0.0_dp |
1031 |
|
|
|
1032 |
|
|
A_Row = 0.0_dp |
1033 |
|
|
A_Col = 0.0_dp |
1034 |
|
|
|
1035 |
|
|
f_Row = 0.0_dp |
1036 |
|
|
f_Col = 0.0_dp |
1037 |
|
|
f_Temp = 0.0_dp |
1038 |
|
|
|
1039 |
|
|
t_Row = 0.0_dp |
1040 |
|
|
t_Col = 0.0_dp |
1041 |
|
|
t_Temp = 0.0_dp |
1042 |
|
|
|
1043 |
|
|
pot_Row = 0.0_dp |
1044 |
|
|
pot_Col = 0.0_dp |
1045 |
|
|
pot_Temp = 0.0_dp |
1046 |
|
|
|
1047 |
|
|
rf_Row = 0.0_dp |
1048 |
|
|
rf_Col = 0.0_dp |
1049 |
|
|
rf_Temp = 0.0_dp |
1050 |
|
|
|
1051 |
mmeineke |
377 |
#endif |
1052 |
chuckv |
673 |
|
1053 |
gezelter |
1138 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1054 |
|
|
call clean_EAM() |
1055 |
|
|
endif |
1056 |
|
|
|
1057 |
|
|
rf = 0.0_dp |
1058 |
|
|
tau_Temp = 0.0_dp |
1059 |
|
|
virial_Temp = 0.0_dp |
1060 |
|
|
end subroutine zero_work_arrays |
1061 |
|
|
|
1062 |
|
|
function skipThisPair(atom1, atom2) result(skip_it) |
1063 |
|
|
integer, intent(in) :: atom1 |
1064 |
|
|
integer, intent(in), optional :: atom2 |
1065 |
|
|
logical :: skip_it |
1066 |
|
|
integer :: unique_id_1, unique_id_2 |
1067 |
|
|
integer :: me_i,me_j |
1068 |
|
|
integer :: i |
1069 |
|
|
|
1070 |
|
|
skip_it = .false. |
1071 |
|
|
|
1072 |
|
|
!! there are a number of reasons to skip a pair or a particle |
1073 |
|
|
!! mostly we do this to exclude atoms who are involved in short |
1074 |
|
|
!! range interactions (bonds, bends, torsions), but we also need |
1075 |
|
|
!! to exclude some overcounted interactions that result from |
1076 |
|
|
!! the parallel decomposition |
1077 |
|
|
|
1078 |
mmeineke |
377 |
#ifdef IS_MPI |
1079 |
gezelter |
1138 |
!! in MPI, we have to look up the unique IDs for each atom |
1080 |
tim |
1198 |
unique_id_1 = AtomRowToGlobal(atom1) |
1081 |
mmeineke |
377 |
#else |
1082 |
gezelter |
1138 |
!! in the normal loop, the atom numbers are unique |
1083 |
|
|
unique_id_1 = atom1 |
1084 |
mmeineke |
377 |
#endif |
1085 |
gezelter |
1138 |
|
1086 |
|
|
!! We were called with only one atom, so just check the global exclude |
1087 |
|
|
!! list for this atom |
1088 |
|
|
if (.not. present(atom2)) then |
1089 |
|
|
do i = 1, nExcludes_global |
1090 |
|
|
if (excludesGlobal(i) == unique_id_1) then |
1091 |
|
|
skip_it = .true. |
1092 |
|
|
return |
1093 |
|
|
end if |
1094 |
|
|
end do |
1095 |
|
|
return |
1096 |
|
|
end if |
1097 |
|
|
|
1098 |
mmeineke |
377 |
#ifdef IS_MPI |
1099 |
tim |
1198 |
unique_id_2 = AtomColToGlobal(atom2) |
1100 |
mmeineke |
377 |
#else |
1101 |
gezelter |
1138 |
unique_id_2 = atom2 |
1102 |
mmeineke |
377 |
#endif |
1103 |
gezelter |
1138 |
|
1104 |
mmeineke |
377 |
#ifdef IS_MPI |
1105 |
gezelter |
1138 |
!! this situation should only arise in MPI simulations |
1106 |
|
|
if (unique_id_1 == unique_id_2) then |
1107 |
|
|
skip_it = .true. |
1108 |
|
|
return |
1109 |
|
|
end if |
1110 |
|
|
|
1111 |
|
|
!! this prevents us from doing the pair on multiple processors |
1112 |
|
|
if (unique_id_1 < unique_id_2) then |
1113 |
|
|
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1114 |
|
|
skip_it = .true. |
1115 |
|
|
return |
1116 |
|
|
endif |
1117 |
|
|
else |
1118 |
|
|
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1119 |
|
|
skip_it = .true. |
1120 |
|
|
return |
1121 |
|
|
endif |
1122 |
|
|
endif |
1123 |
mmeineke |
377 |
#endif |
1124 |
gezelter |
1138 |
|
1125 |
|
|
!! the rest of these situations can happen in all simulations: |
1126 |
|
|
do i = 1, nExcludes_global |
1127 |
|
|
if ((excludesGlobal(i) == unique_id_1) .or. & |
1128 |
|
|
(excludesGlobal(i) == unique_id_2)) then |
1129 |
|
|
skip_it = .true. |
1130 |
|
|
return |
1131 |
|
|
endif |
1132 |
|
|
enddo |
1133 |
|
|
|
1134 |
tim |
1206 |
do i = 1, nSkipsForAtom(atom1) |
1135 |
|
|
if (skipsForAtom(atom1, i) .eq. unique_id_2) then |
1136 |
gezelter |
1183 |
skip_it = .true. |
1137 |
|
|
return |
1138 |
gezelter |
1138 |
endif |
1139 |
|
|
end do |
1140 |
|
|
|
1141 |
|
|
return |
1142 |
|
|
end function skipThisPair |
1143 |
chuckv |
441 |
|
1144 |
gezelter |
1138 |
function FF_UsesDirectionalAtoms() result(doesit) |
1145 |
|
|
logical :: doesit |
1146 |
|
|
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
1147 |
|
|
FF_uses_GB .or. FF_uses_RF |
1148 |
|
|
end function FF_UsesDirectionalAtoms |
1149 |
|
|
|
1150 |
|
|
function FF_RequiresPrepairCalc() result(doesit) |
1151 |
|
|
logical :: doesit |
1152 |
|
|
doesit = FF_uses_EAM |
1153 |
|
|
end function FF_RequiresPrepairCalc |
1154 |
|
|
|
1155 |
|
|
function FF_RequiresPostpairCalc() result(doesit) |
1156 |
|
|
logical :: doesit |
1157 |
|
|
doesit = FF_uses_RF |
1158 |
|
|
end function FF_RequiresPostpairCalc |
1159 |
|
|
|
1160 |
chuckv |
883 |
#ifdef PROFILE |
1161 |
gezelter |
1138 |
function getforcetime() result(totalforcetime) |
1162 |
|
|
real(kind=dp) :: totalforcetime |
1163 |
|
|
totalforcetime = forcetime |
1164 |
|
|
end function getforcetime |
1165 |
chuckv |
883 |
#endif |
1166 |
gezelter |
1138 |
|
1167 |
|
|
!! This cleans componets of force arrays belonging only to fortran |
1168 |
gezelter |
1192 |
|
1169 |
|
|
subroutine add_stress_tensor(dpair, fpair) |
1170 |
|
|
|
1171 |
|
|
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
1172 |
|
|
|
1173 |
|
|
! because the d vector is the rj - ri vector, and |
1174 |
|
|
! because fx, fy, fz are the force on atom i, we need a |
1175 |
|
|
! negative sign here: |
1176 |
|
|
|
1177 |
|
|
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
1178 |
|
|
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
1179 |
|
|
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
1180 |
|
|
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
1181 |
|
|
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
1182 |
|
|
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
1183 |
|
|
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
1184 |
|
|
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
1185 |
|
|
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
1186 |
|
|
|
1187 |
|
|
!write(*,'(6es12.3)') fpair(1:3), tau_Temp(1), tau_Temp(5), tau_temp(9) |
1188 |
|
|
virial_Temp = virial_Temp + & |
1189 |
|
|
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
1190 |
|
|
|
1191 |
|
|
end subroutine add_stress_tensor |
1192 |
gezelter |
1138 |
|
1193 |
mmeineke |
377 |
end module do_Forces |
1194 |
gezelter |
1192 |
|