4 |
|
|
5 |
|
!! @author Charles F. Vardeman II |
6 |
|
!! @author Matthew Meineke |
7 |
< |
!! @version $Id: do_Forces.F90,v 1.44 2004-01-05 22:49:14 chuckv Exp $, $Date: 2004-01-05 22:49:14 $, $Name: not supported by cvs2svn $, $Revision: 1.44 $ |
7 |
> |
!! @version $Id: do_Forces.F90,v 1.45 2004-01-06 18:54:57 chuckv Exp $, $Date: 2004-01-06 18:54:57 $, $Name: not supported by cvs2svn $, $Revision: 1.45 $ |
8 |
|
|
9 |
|
module do_Forces |
10 |
|
use force_globals |
30 |
|
#define __FORTRAN90 |
31 |
|
#include "fForceField.h" |
32 |
|
|
33 |
< |
logical, save :: do_forces_initialized = .false., haveRlist = .false. |
33 |
> |
logical, save :: haveRlist = .false. |
34 |
> |
logical, save :: haveNeighborList = .false. |
35 |
|
logical, save :: havePolicies = .false. |
36 |
+ |
logical, save :: haveSIMvariables = .false. |
37 |
+ |
logical, save :: havePropertyMap = .false. |
38 |
+ |
logical, save :: haveSaneForceField = .false. |
39 |
|
logical, save :: FF_uses_LJ |
40 |
|
logical, save :: FF_uses_sticky |
41 |
|
logical, save :: FF_uses_dipoles |
42 |
|
logical, save :: FF_uses_RF |
43 |
|
logical, save :: FF_uses_GB |
44 |
|
logical, save :: FF_uses_EAM |
45 |
+ |
logical, save :: SIM_uses_LJ |
46 |
+ |
logical, save :: SIM_uses_sticky |
47 |
+ |
logical, save :: SIM_uses_dipoles |
48 |
+ |
logical, save :: SIM_uses_RF |
49 |
+ |
logical, save :: SIM_uses_GB |
50 |
+ |
logical, save :: SIM_uses_EAM |
51 |
+ |
logical, save :: SIM_requires_postpair_calc |
52 |
+ |
logical, save :: SIM_requires_prepair_calc |
53 |
+ |
logical, save :: SIM_uses_directional_atoms |
54 |
+ |
logical, save :: SIM_uses_PBC |
55 |
|
|
56 |
|
real(kind=dp), save :: rlist, rlistsq |
57 |
|
|
59 |
|
public :: do_force_loop |
60 |
|
public :: setRlistDF |
61 |
|
|
62 |
+ |
|
63 |
|
#ifdef PROFILE |
64 |
|
public :: getforcetime |
65 |
|
real, save :: forceTime = 0 |
67 |
|
integer :: nLoops |
68 |
|
#endif |
69 |
|
|
70 |
< |
logical, allocatable :: propertyMapI(:,:) |
71 |
< |
logical, allocatable :: propertyMapJ(:,:) |
70 |
> |
type :: Properties |
71 |
> |
logical :: is_lj = .false. |
72 |
> |
logical :: is_sticky = .false. |
73 |
> |
logical :: is_dp = .false. |
74 |
> |
logical :: is_gb = .false. |
75 |
> |
logical :: is_eam = .false. |
76 |
> |
real(kind=DP) :: dipole_moment = 0.0_DP |
77 |
> |
end type Properties |
78 |
|
|
79 |
+ |
type(Properties), dimension(:),allocatable :: PropertyMap |
80 |
+ |
|
81 |
|
contains |
82 |
|
|
83 |
|
subroutine setRlistDF( this_rlist ) |
88 |
|
rlistsq = rlist * rlist |
89 |
|
|
90 |
|
haveRlist = .true. |
68 |
– |
if( havePolicies ) do_forces_initialized = .true. |
91 |
|
|
92 |
|
end subroutine setRlistDF |
93 |
+ |
|
94 |
+ |
subroutine createPropertyMap(status) |
95 |
+ |
integer :: nAtypes |
96 |
+ |
integer :: status |
97 |
+ |
integer :: i |
98 |
+ |
logical :: thisProperty |
99 |
+ |
real (kind=DP) :: thisDPproperty |
100 |
+ |
|
101 |
+ |
status = 0 |
102 |
+ |
|
103 |
+ |
nAtypes = getSize(atypes) |
104 |
+ |
|
105 |
+ |
if (nAtypes == 0) then |
106 |
+ |
status = -1 |
107 |
+ |
return |
108 |
+ |
end if |
109 |
+ |
|
110 |
+ |
if (.not. allocated(PropertyMap)) then |
111 |
+ |
allocate(PropertyMap(nAtypes)) |
112 |
+ |
endif |
113 |
+ |
|
114 |
+ |
do i = 1, nAtypes |
115 |
+ |
call getElementProperty(atypes, i, "is_LJ", thisProperty) |
116 |
+ |
PropertyMap(i)%is_LJ = thisProperty |
117 |
+ |
call getElementProperty(atypes, i, "is_DP", thisProperty) |
118 |
+ |
PropertyMap(i)%is_DP = thisProperty |
119 |
+ |
|
120 |
+ |
if (thisProperty) then |
121 |
+ |
call getElementProperty(atypes, i, "dipole_moment", thisDPproperty) |
122 |
+ |
PropertyMap(i)%dipole_moment = thisDPproperty |
123 |
+ |
endif |
124 |
+ |
|
125 |
+ |
call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
126 |
+ |
PropertyMap(i)%is_Sticky = thisProperty |
127 |
+ |
call getElementProperty(atypes, i, "is_GB", thisProperty) |
128 |
+ |
PropertyMap(i)%is_GB = thisProperty |
129 |
+ |
call getElementProperty(atypes, i, "is_EAM", thisProperty) |
130 |
+ |
PropertyMap(i)%is_EAM = thisProperty |
131 |
+ |
end do |
132 |
+ |
|
133 |
+ |
havePropertyMap = .true. |
134 |
+ |
|
135 |
+ |
end subroutine createPropertyMap |
136 |
+ |
|
137 |
+ |
subroutine setSimVariables() |
138 |
+ |
SIM_uses_LJ = SimUsesLJ() |
139 |
+ |
SIM_uses_sticky = SimUsesSticky() |
140 |
+ |
SIM_uses_dipoles = SimUsesDipoles() |
141 |
+ |
SIM_uses_RF = SimUsesRF() |
142 |
+ |
SIM_uses_GB = SimUsesGB() |
143 |
+ |
SIM_uses_EAM = SimUsesEAM() |
144 |
+ |
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
145 |
+ |
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
146 |
+ |
SIM_uses_directional_atoms = SimUsesDirectionalAtoms() |
147 |
+ |
SIM_uses_PBC = SimUsesPBC() |
148 |
+ |
|
149 |
+ |
haveSIMvariables = .true. |
150 |
|
|
151 |
+ |
return |
152 |
+ |
end subroutine setSimVariables |
153 |
+ |
|
154 |
+ |
subroutine doReadyCheck(error) |
155 |
+ |
integer, intent(out) :: error |
156 |
+ |
|
157 |
+ |
integer :: myStatus |
158 |
+ |
|
159 |
+ |
error = 0 |
160 |
+ |
|
161 |
+ |
if (.not. havePropertyMap) then |
162 |
+ |
|
163 |
+ |
myStatus = 0 |
164 |
+ |
|
165 |
+ |
call createPropertyMap(myStatus) |
166 |
+ |
|
167 |
+ |
if (myStatus .ne. 0) then |
168 |
+ |
write(default_error, *) 'createPropertyMap failed in do_Forces!' |
169 |
+ |
error = -1 |
170 |
+ |
return |
171 |
+ |
endif |
172 |
+ |
endif |
173 |
+ |
|
174 |
+ |
if (.not. haveSIMvariables) then |
175 |
+ |
call setSimVariables() |
176 |
+ |
endif |
177 |
+ |
|
178 |
+ |
if (.not. haveRlist) then |
179 |
+ |
write(default_error, *) 'rList has not been set in do_Forces!' |
180 |
+ |
error = -1 |
181 |
+ |
return |
182 |
+ |
endif |
183 |
+ |
|
184 |
+ |
if (SIM_uses_LJ .and. FF_uses_LJ) then |
185 |
+ |
if (.not. havePolicies) then |
186 |
+ |
write(default_error, *) 'LJ mixing Policies have not been set in do_Forces!' |
187 |
+ |
error = -1 |
188 |
+ |
return |
189 |
+ |
endif |
190 |
+ |
endif |
191 |
+ |
|
192 |
+ |
if (.not. haveNeighborList) then |
193 |
+ |
write(default_error, *) 'neighbor list has not been initialized in do_Forces!' |
194 |
+ |
error = -1 |
195 |
+ |
return |
196 |
+ |
end if |
197 |
+ |
|
198 |
+ |
if (.not. haveSaneForceField) then |
199 |
+ |
write(default_error, *) 'Force Field is not sane in do_Forces!' |
200 |
+ |
error = -1 |
201 |
+ |
return |
202 |
+ |
end if |
203 |
+ |
|
204 |
+ |
#ifdef IS_MPI |
205 |
+ |
if (.not. isMPISimSet()) then |
206 |
+ |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
207 |
+ |
error = -1 |
208 |
+ |
return |
209 |
+ |
endif |
210 |
+ |
#endif |
211 |
+ |
return |
212 |
+ |
end subroutine doReadyCheck |
213 |
+ |
|
214 |
+ |
|
215 |
|
subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
216 |
|
|
217 |
|
integer, intent(in) :: LJMIXPOLICY |
256 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
257 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
258 |
|
|
259 |
+ |
!! Assume sanity (for the sake of argument) |
260 |
+ |
haveSaneForceField = .true. |
261 |
+ |
|
262 |
|
!! check to make sure the FF_uses_RF setting makes sense |
263 |
|
|
264 |
|
if (FF_uses_dipoles) then |
270 |
|
if (FF_uses_RF) then |
271 |
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
272 |
|
thisStat = -1 |
273 |
+ |
haveSaneForceField = .false. |
274 |
|
return |
275 |
|
endif |
276 |
|
endif |
285 |
|
case default |
286 |
|
write(default_error,*) 'unknown LJ Mixing Policy!' |
287 |
|
thisStat = -1 |
288 |
+ |
haveSaneForceField = .false. |
289 |
|
return |
290 |
|
end select |
291 |
|
if (my_status /= 0) then |
292 |
|
thisStat = -1 |
293 |
+ |
haveSaneForceField = .false. |
294 |
|
return |
295 |
|
end if |
296 |
+ |
havePolicies = .true. |
297 |
|
endif |
298 |
|
|
299 |
|
if (FF_uses_sticky) then |
300 |
|
call check_sticky_FF(my_status) |
301 |
|
if (my_status /= 0) then |
302 |
|
thisStat = -1 |
303 |
+ |
haveSaneForceField = .false. |
304 |
|
return |
305 |
|
end if |
306 |
|
endif |
309 |
|
if (FF_uses_EAM) then |
310 |
|
call init_EAM_FF(my_status) |
311 |
|
if (my_status /= 0) then |
312 |
< |
write(*,*) "init_EAM_FF returned a bad status" |
312 |
> |
write(default_error, *) "init_EAM_FF returned a bad status" |
313 |
|
thisStat = -1 |
314 |
+ |
haveSaneForceField = .false. |
315 |
|
return |
316 |
|
end if |
317 |
|
endif |
318 |
|
|
167 |
– |
|
168 |
– |
|
319 |
|
if (FF_uses_GB) then |
320 |
|
call check_gb_pair_FF(my_status) |
321 |
|
if (my_status .ne. 0) then |
322 |
|
thisStat = -1 |
323 |
+ |
haveSaneForceField = .false. |
324 |
|
return |
325 |
|
endif |
326 |
|
endif |
327 |
|
|
328 |
|
if (FF_uses_GB .and. FF_uses_LJ) then |
329 |
|
endif |
330 |
< |
if (.not. do_forces_initialized) then |
330 |
> |
if (.not. haveNeighborList) then |
331 |
|
!! Create neighbor lists |
332 |
|
call expandNeighborList(nLocal, my_status) |
333 |
|
if (my_Status /= 0) then |
335 |
|
thisStat = -1 |
336 |
|
return |
337 |
|
endif |
338 |
+ |
haveNeighborList = .true. |
339 |
|
endif |
340 |
|
|
189 |
– |
|
190 |
– |
havePolicies = .true. |
191 |
– |
if( haveRlist ) do_forces_initialized = .true. |
192 |
– |
|
341 |
|
end subroutine init_FF |
342 |
|
|
343 |
|
|
394 |
|
natoms = nlocal |
395 |
|
#endif |
396 |
|
|
397 |
< |
call check_initialization(localError) |
397 |
> |
call doReadyCheck(localError) |
398 |
|
if ( localError .ne. 0 ) then |
399 |
< |
call handleError("do_force_loop","Not Initialized") |
399 |
> |
call handleError("do_force_loop", "Not Initialized") |
400 |
|
error = -1 |
401 |
|
return |
402 |
|
end if |
404 |
|
|
405 |
|
do_pot = do_pot_c |
406 |
|
do_stress = do_stress_c |
259 |
– |
|
260 |
– |
|
261 |
– |
#ifdef IS_MPI |
262 |
– |
if (.not.allocated(propertyMapI)) then |
263 |
– |
allocate(propertyMapI(5,nrow)) |
264 |
– |
endif |
265 |
– |
|
266 |
– |
do i = 1, nrow |
267 |
– |
me_i = atid_row(i) |
268 |
– |
#else |
269 |
– |
if (.not.allocated(propertyMapI)) then |
270 |
– |
allocate(propertyMapI(5,nlocal)) |
271 |
– |
endif |
272 |
– |
|
273 |
– |
do i = 1, natoms |
274 |
– |
me_i = atid(i) |
275 |
– |
#endif |
276 |
– |
|
277 |
– |
propertyMapI(1:5,i) = .false. |
278 |
– |
|
279 |
– |
call getElementProperty(atypes, me_i, "propertyPack", propPack_i) |
280 |
– |
|
281 |
– |
! unpack the properties |
282 |
– |
|
283 |
– |
if (iand(propPack_i, LJ_PROPERTY_MASK) .eq. LJ_PROPERTY_MASK) & |
284 |
– |
propertyMapI(1, i) = .true. |
285 |
– |
if (iand(propPack_i, DP_PROPERTY_MASK) .eq. DP_PROPERTY_MASK) & |
286 |
– |
propertyMapI(2, i) = .true. |
287 |
– |
if (iand(propPack_i, STICKY_PROPERTY_MASK) .eq. STICKY_PROPERTY_MASK) & |
288 |
– |
propertyMapI(3, i) = .true. |
289 |
– |
if (iand(propPack_i, GB_PROPERTY_MASK) .eq. GB_PROPERTY_MASK) & |
290 |
– |
propertyMapI(4, i) = .true. |
291 |
– |
if (iand(propPack_i, EAM_PROPERTY_MASK) .eq. EAM_PROPERTY_MASK) & |
292 |
– |
propertyMapI(5, i) = .true. |
293 |
– |
|
294 |
– |
end do |
295 |
– |
|
296 |
– |
#ifdef IS_MPI |
297 |
– |
if (.not.allocated(propertyMapJ)) then |
298 |
– |
allocate(propertyMapJ(5,ncol)) |
299 |
– |
endif |
407 |
|
|
301 |
– |
do j = 1, ncol |
302 |
– |
me_j = atid_col(j) |
303 |
– |
#else |
304 |
– |
if (.not.allocated(propertyMapJ)) then |
305 |
– |
allocate(propertyMapJ(5,nlocal)) |
306 |
– |
endif |
307 |
– |
|
308 |
– |
do j = 1, natoms |
309 |
– |
me_j = atid(j) |
310 |
– |
#endif |
311 |
– |
|
312 |
– |
propertyMapJ(1:5,j) = .false. |
313 |
– |
|
314 |
– |
call getElementProperty(atypes, me_j, "propertyPack", propPack_j) |
315 |
– |
|
316 |
– |
! unpack the properties |
317 |
– |
|
318 |
– |
if (iand(propPack_j, LJ_PROPERTY_MASK) .eq. LJ_PROPERTY_MASK) & |
319 |
– |
propertyMapJ(1, j) = .true. |
320 |
– |
if (iand(propPack_j, DP_PROPERTY_MASK) .eq. DP_PROPERTY_MASK) & |
321 |
– |
propertyMapJ(2, j) = .true. |
322 |
– |
if (iand(propPack_j, STICKY_PROPERTY_MASK) .eq. STICKY_PROPERTY_MASK) & |
323 |
– |
propertyMapJ(3, j) = .true. |
324 |
– |
if (iand(propPack_j, GB_PROPERTY_MASK) .eq. GB_PROPERTY_MASK) & |
325 |
– |
propertyMapJ(4, j) = .true. |
326 |
– |
if (iand(propPack_j, EAM_PROPERTY_MASK) .eq. EAM_PROPERTY_MASK) & |
327 |
– |
propertyMapJ(5, j) = .true. |
328 |
– |
|
329 |
– |
end do |
330 |
– |
|
408 |
|
! Gather all information needed by all force loops: |
409 |
|
|
410 |
|
#ifdef IS_MPI |
412 |
|
call gather(q,q_Row,plan_row3d) |
413 |
|
call gather(q,q_Col,plan_col3d) |
414 |
|
|
415 |
< |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
415 |
> |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
416 |
|
call gather(u_l,u_l_Row,plan_row3d) |
417 |
|
call gather(u_l,u_l_Col,plan_col3d) |
418 |
|
|
428 |
|
nloops = nloops + 1 |
429 |
|
#endif |
430 |
|
|
431 |
< |
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
431 |
> |
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
432 |
|
!! See if we need to update neighbor lists |
433 |
|
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
434 |
|
!! if_mpi_gather_stuff_for_prepair |
749 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
750 |
|
end do |
751 |
|
|
752 |
< |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
752 |
> |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
753 |
|
t_temp = 0.0_dp |
754 |
|
call scatter(t_Row,t_temp,plan_row3d) |
755 |
|
do i = 1,nlocal |
783 |
|
endif |
784 |
|
#endif |
785 |
|
|
786 |
< |
if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
786 |
> |
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
787 |
|
|
788 |
< |
if (FF_uses_RF .and. SimUsesRF()) then |
788 |
> |
if (FF_uses_RF .and. SIM_uses_RF) then |
789 |
|
|
790 |
|
#ifdef IS_MPI |
791 |
|
call scatter(rf_Row,rf,plan_row3d) |
803 |
|
#else |
804 |
|
me_i = atid(i) |
805 |
|
#endif |
806 |
< |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
807 |
< |
if ( is_DP_i ) then |
808 |
< |
call getElementProperty(atypes, me_i, "dipole_moment", mu_i) |
806 |
> |
|
807 |
> |
if (PropertyMap(me_i)%is_DP) then |
808 |
> |
|
809 |
> |
mu_i = PropertyMap(me_i)%dipole_moment |
810 |
> |
|
811 |
|
!! The reaction field needs to include a self contribution |
812 |
|
!! to the field: |
813 |
< |
call accumulate_self_rf(i, mu_i, u_l) |
813 |
> |
call accumulate_self_rf(i, mu_i, u_l) |
814 |
|
!! Get the reaction field contribution to the |
815 |
|
!! potential and torques: |
816 |
|
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
892 |
|
|
893 |
|
#endif |
894 |
|
|
895 |
< |
if (FF_uses_LJ .and. SimUsesLJ()) then |
895 |
> |
if (FF_uses_LJ .and. SIM_uses_LJ) then |
896 |
|
|
897 |
< |
if ( propertyMapI(1, me_i) .and. propertyMapJ(1, me_j) ) & |
897 |
> |
if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) & |
898 |
|
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
899 |
|
|
900 |
|
endif |
901 |
|
|
902 |
< |
if (FF_uses_dipoles .and. SimUsesDipoles()) then |
902 |
> |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
903 |
|
|
904 |
< |
if ( propertyMapI(2, me_i) .and. propertyMapJ(2, me_j)) then |
904 |
> |
if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then |
905 |
|
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
906 |
|
do_pot, do_stress) |
907 |
< |
if (FF_uses_RF .and. SimUsesRF()) then |
907 |
> |
if (FF_uses_RF .and. SIM_uses_RF) then |
908 |
|
call accumulate_rf(i, j, r, u_l) |
909 |
|
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
910 |
|
endif |
912 |
|
endif |
913 |
|
endif |
914 |
|
|
915 |
< |
if (FF_uses_Sticky .and. SimUsesSticky()) then |
915 |
> |
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
916 |
|
|
917 |
< |
if ( propertyMapI(3, me_i) .and. propertyMapJ(3, me_j)) then |
917 |
> |
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
918 |
|
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
919 |
|
do_pot, do_stress) |
920 |
|
endif |
921 |
|
endif |
922 |
|
|
923 |
|
|
924 |
< |
if (FF_uses_GB .and. SimUsesGB()) then |
924 |
> |
if (FF_uses_GB .and. SIM_uses_GB) then |
925 |
|
|
926 |
< |
if ( propertyMapI(4, me_i) .and. propertyMapJ(4, me_j)) then |
926 |
> |
if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then |
927 |
|
call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, & |
928 |
|
do_pot, do_stress) |
929 |
|
endif |
932 |
|
|
933 |
|
|
934 |
|
|
935 |
< |
if (FF_uses_EAM .and. SimUsesEAM()) then |
935 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
936 |
|
|
937 |
< |
if ( propertyMapI(5, me_i) .and. propertyMapJ(5, me_j)) then |
937 |
> |
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
938 |
|
call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
939 |
|
endif |
940 |
|
|
979 |
|
|
980 |
|
#endif |
981 |
|
|
982 |
< |
if (FF_uses_EAM .and. SimUsesEAM()) then |
983 |
< |
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
984 |
< |
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
906 |
< |
|
907 |
< |
if ( is_EAM_i .and. is_EAM_j ) & |
982 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
983 |
> |
|
984 |
> |
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
985 |
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
909 |
– |
endif |
986 |
|
|
987 |
+ |
endif |
988 |
+ |
|
989 |
|
end subroutine do_prepair |
990 |
|
|
991 |
|
|
995 |
|
integer :: nlocal |
996 |
|
real( kind = dp ) :: pot |
997 |
|
|
998 |
< |
if (FF_uses_EAM .and. SimUsesEAM()) then |
998 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
999 |
|
call calc_EAM_preforce_Frho(nlocal,pot) |
1000 |
|
endif |
1001 |
|
|
1014 |
|
d(1:3) = q_j(1:3) - q_i(1:3) |
1015 |
|
|
1016 |
|
! Wrap back into periodic box if necessary |
1017 |
< |
if ( SimUsesPBC() ) then |
1017 |
> |
if ( SIM_uses_PBC ) then |
1018 |
|
|
1019 |
|
if( .not.boxIsOrthorhombic ) then |
1020 |
|
! calc the scaled coordinates. |
1054 |
|
|
1055 |
|
end subroutine get_interatomic_vector |
1056 |
|
|
979 |
– |
subroutine check_initialization(error) |
980 |
– |
integer, intent(out) :: error |
981 |
– |
|
982 |
– |
error = 0 |
983 |
– |
! Make sure we are properly initialized. |
984 |
– |
if (.not. do_forces_initialized) then |
985 |
– |
write(*,*) "Forces not initialized" |
986 |
– |
error = -1 |
987 |
– |
return |
988 |
– |
endif |
989 |
– |
|
990 |
– |
#ifdef IS_MPI |
991 |
– |
if (.not. isMPISimSet()) then |
992 |
– |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
993 |
– |
error = -1 |
994 |
– |
return |
995 |
– |
endif |
996 |
– |
#endif |
997 |
– |
|
998 |
– |
return |
999 |
– |
end subroutine check_initialization |
1000 |
– |
|
1001 |
– |
|
1057 |
|
subroutine zero_work_arrays() |
1058 |
|
|
1059 |
|
#ifdef IS_MPI |
1086 |
|
#endif |
1087 |
|
|
1088 |
|
|
1089 |
< |
if (FF_uses_EAM .and. SimUsesEAM()) then |
1089 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1090 |
|
call clean_EAM() |
1091 |
|
endif |
1092 |
|
|