| 4 |
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| 5 |
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!! @author Charles F. Vardeman II |
| 6 |
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!! @author Matthew Meineke |
| 7 |
< |
!! @version $Id: do_Forces.F90,v 1.1.1.1 2003-03-21 17:42:12 mmeineke Exp $, $Date: 2003-03-21 17:42:12 $, $Name: not supported by cvs2svn $, $Revision: 1.1.1.1 $ |
| 7 |
> |
!! @version $Id: do_Forces.F90,v 1.30 2003-08-26 20:37:30 tim Exp $, $Date: 2003-08-26 20:37:30 $, $Name: not supported by cvs2svn $, $Revision: 1.30 $ |
| 8 |
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module do_Forces |
| 10 |
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use force_globals |
| 17 |
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use dipole_dipole |
| 18 |
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use reaction_field |
| 19 |
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use gb_pair |
| 20 |
+ |
use vector_class |
| 21 |
+ |
use eam |
| 22 |
+ |
use status |
| 23 |
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#ifdef IS_MPI |
| 24 |
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use mpiSimulation |
| 25 |
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#endif |
| 30 |
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#define __FORTRAN90 |
| 31 |
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#include "fForceField.h" |
| 32 |
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|
| 33 |
< |
logical, save :: do_forces_initialized = .false. |
| 33 |
> |
logical, save :: do_forces_initialized = .false., haveRlist = .false. |
| 34 |
> |
logical, save :: havePolicies = .false. |
| 35 |
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logical, save :: FF_uses_LJ |
| 36 |
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logical, save :: FF_uses_sticky |
| 37 |
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logical, save :: FF_uses_dipoles |
| 39 |
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logical, save :: FF_uses_GB |
| 40 |
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logical, save :: FF_uses_EAM |
| 41 |
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|
| 42 |
+ |
real(kind=dp), save :: rlist, rlistsq |
| 43 |
+ |
|
| 44 |
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public :: init_FF |
| 45 |
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public :: do_force_loop |
| 46 |
+ |
public :: setRlistDF |
| 47 |
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|
| 48 |
+ |
#ifdef PROFILE |
| 49 |
+ |
real(kind = dp) :: forceTime |
| 50 |
+ |
real(kind = dp) :: forceTimeInitial, forceTimeFinal |
| 51 |
+ |
real(kind = dp) :: globalForceTime |
| 52 |
+ |
real(kind = dp) :: maxForceTime |
| 53 |
+ |
integer, save :: nloops = 0 |
| 54 |
+ |
#endif |
| 55 |
+ |
|
| 56 |
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contains |
| 57 |
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|
| 58 |
+ |
subroutine setRlistDF( this_rlist ) |
| 59 |
+ |
|
| 60 |
+ |
real(kind=dp) :: this_rlist |
| 61 |
+ |
|
| 62 |
+ |
rlist = this_rlist |
| 63 |
+ |
rlistsq = rlist * rlist |
| 64 |
+ |
|
| 65 |
+ |
haveRlist = .true. |
| 66 |
+ |
if( havePolicies ) do_forces_initialized = .true. |
| 67 |
+ |
|
| 68 |
+ |
end subroutine setRlistDF |
| 69 |
+ |
|
| 70 |
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subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
| 71 |
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|
| 72 |
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integer, intent(in) :: LJMIXPOLICY |
| 114 |
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!! check to make sure the FF_uses_RF setting makes sense |
| 115 |
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|
| 116 |
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if (FF_uses_dipoles) then |
| 90 |
– |
rrf = getRrf() |
| 91 |
– |
rt = getRt() |
| 92 |
– |
call initialize_dipole(rrf, rt) |
| 117 |
|
if (FF_uses_RF) then |
| 118 |
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dielect = getDielect() |
| 119 |
< |
call initialize_rf(rrf, rt, dielect) |
| 119 |
> |
call initialize_rf(dielect) |
| 120 |
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endif |
| 121 |
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else |
| 122 |
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if (FF_uses_RF) then |
| 124 |
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thisStat = -1 |
| 125 |
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return |
| 126 |
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endif |
| 127 |
< |
endif |
| 127 |
> |
endif |
| 128 |
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|
| 129 |
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if (FF_uses_LJ) then |
| 130 |
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|
| 107 |
– |
call getRcut(rcut) |
| 108 |
– |
|
| 131 |
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select case (LJMIXPOLICY) |
| 132 |
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case (LB_MIXING_RULE) |
| 133 |
< |
call init_lj_FF(LB_MIXING_RULE, rcut, my_status) |
| 133 |
> |
call init_lj_FF(LB_MIXING_RULE, my_status) |
| 134 |
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case (EXPLICIT_MIXING_RULE) |
| 135 |
< |
call init_lj_FF(EXPLICIT_MIXING_RULE, rcut, my_status) |
| 135 |
> |
call init_lj_FF(EXPLICIT_MIXING_RULE, my_status) |
| 136 |
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case default |
| 137 |
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write(default_error,*) 'unknown LJ Mixing Policy!' |
| 138 |
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thisStat = -1 |
| 151 |
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return |
| 152 |
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end if |
| 153 |
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endif |
| 154 |
+ |
|
| 155 |
+ |
|
| 156 |
+ |
if (FF_uses_EAM) then |
| 157 |
+ |
call init_EAM_FF(my_status) |
| 158 |
+ |
if (my_status /= 0) then |
| 159 |
+ |
thisStat = -1 |
| 160 |
+ |
return |
| 161 |
+ |
end if |
| 162 |
+ |
endif |
| 163 |
+ |
|
| 164 |
+ |
|
| 165 |
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|
| 166 |
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if (FF_uses_GB) then |
| 167 |
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call check_gb_pair_FF(my_status) |
| 173 |
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|
| 174 |
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if (FF_uses_GB .and. FF_uses_LJ) then |
| 175 |
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endif |
| 176 |
+ |
if (.not. do_forces_initialized) then |
| 177 |
+ |
!! Create neighbor lists |
| 178 |
+ |
call expandNeighborList(getNlocal(), my_status) |
| 179 |
+ |
if (my_Status /= 0) then |
| 180 |
+ |
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
| 181 |
+ |
thisStat = -1 |
| 182 |
+ |
return |
| 183 |
+ |
endif |
| 184 |
+ |
endif |
| 185 |
+ |
|
| 186 |
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|
| 187 |
+ |
havePolicies = .true. |
| 188 |
+ |
if( haveRlist ) do_forces_initialized = .true. |
| 189 |
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|
| 145 |
– |
do_forces_initialized = .true. |
| 146 |
– |
|
| 190 |
|
end subroutine init_FF |
| 191 |
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|
| 192 |
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|
| 210 |
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logical ( kind = 2) :: do_pot_c, do_stress_c |
| 211 |
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logical :: do_pot |
| 212 |
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logical :: do_stress |
| 213 |
< |
#ifdef IS_MPI |
| 213 |
> |
#ifdef IS_MPI |
| 214 |
|
real( kind = DP ) :: pot_local |
| 215 |
|
integer :: nrow |
| 216 |
|
integer :: ncol |
| 217 |
+ |
integer :: nprocs |
| 218 |
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#endif |
| 219 |
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integer :: nlocal |
| 220 |
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integer :: natoms |
| 221 |
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logical :: update_nlist |
| 222 |
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integer :: i, j, jbeg, jend, jnab |
| 223 |
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integer :: nlist |
| 224 |
< |
real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
| 224 |
> |
real( kind = DP ) :: rijsq |
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real(kind=dp),dimension(3) :: d |
| 226 |
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real(kind=dp) :: rfpot, mu_i, virial |
| 227 |
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integer :: me_i |
| 230 |
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integer :: listerror, error |
| 231 |
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integer :: localError |
| 232 |
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|
| 233 |
+ |
real(kind=dp) :: listSkin = 1.0 |
| 234 |
+ |
|
| 235 |
+ |
|
| 236 |
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!! initialize local variables |
| 237 |
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|
| 238 |
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#ifdef IS_MPI |
| 239 |
+ |
pot_local = 0.0_dp |
| 240 |
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nlocal = getNlocal() |
| 241 |
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nrow = getNrow(plan_row) |
| 242 |
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ncol = getNcol(plan_col) |
| 245 |
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natoms = nlocal |
| 246 |
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#endif |
| 247 |
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|
| 200 |
– |
call getRcut(rcut,rc2=rcutsq) |
| 201 |
– |
call getRlist(rlist,rlistsq) |
| 202 |
– |
|
| 248 |
|
call check_initialization(localError) |
| 249 |
|
if ( localError .ne. 0 ) then |
| 250 |
+ |
call handleError("do_force_loop","Not Initialized") |
| 251 |
|
error = -1 |
| 252 |
|
return |
| 253 |
|
end if |
| 256 |
|
do_pot = do_pot_c |
| 257 |
|
do_stress = do_stress_c |
| 258 |
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|
| 259 |
+ |
|
| 260 |
|
! Gather all information needed by all force loops: |
| 261 |
|
|
| 262 |
|
#ifdef IS_MPI |
| 273 |
|
endif |
| 274 |
|
|
| 275 |
|
#endif |
| 276 |
< |
|
| 276 |
> |
|
| 277 |
> |
!! Begin force loop timing: |
| 278 |
> |
#ifdef PROFILE |
| 279 |
> |
call cpu_time(forceTimeInitial) |
| 280 |
> |
nloops = nloops + 1 |
| 281 |
> |
#endif |
| 282 |
> |
|
| 283 |
|
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
| 284 |
|
!! See if we need to update neighbor lists |
| 285 |
< |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
| 285 |
> |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
| 286 |
|
!! if_mpi_gather_stuff_for_prepair |
| 287 |
|
!! do_prepair_loop_if_needed |
| 288 |
|
!! if_mpi_scatter_stuff_from_prepair |
| 289 |
|
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
| 290 |
< |
else |
| 291 |
< |
!! See if we need to update neighbor lists |
| 292 |
< |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
| 290 |
> |
|
| 291 |
> |
!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
| 292 |
> |
#ifdef IS_MPI |
| 293 |
> |
|
| 294 |
> |
if (update_nlist) then |
| 295 |
> |
|
| 296 |
> |
!! save current configuration, construct neighbor list, |
| 297 |
> |
!! and calculate forces |
| 298 |
> |
call saveNeighborList(nlocal, q) |
| 299 |
> |
|
| 300 |
> |
neighborListSize = size(list) |
| 301 |
> |
nlist = 0 |
| 302 |
> |
|
| 303 |
> |
do i = 1, nrow |
| 304 |
> |
point(i) = nlist + 1 |
| 305 |
> |
|
| 306 |
> |
prepair_inner: do j = 1, ncol |
| 307 |
> |
|
| 308 |
> |
if (skipThisPair(i,j)) cycle prepair_inner |
| 309 |
> |
|
| 310 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 311 |
> |
|
| 312 |
> |
if (rijsq < rlistsq) then |
| 313 |
> |
|
| 314 |
> |
nlist = nlist + 1 |
| 315 |
> |
|
| 316 |
> |
if (nlist > neighborListSize) then |
| 317 |
> |
call expandNeighborList(nlocal, listerror) |
| 318 |
> |
if (listerror /= 0) then |
| 319 |
> |
error = -1 |
| 320 |
> |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 321 |
> |
return |
| 322 |
> |
end if |
| 323 |
> |
neighborListSize = size(list) |
| 324 |
> |
endif |
| 325 |
> |
|
| 326 |
> |
list(nlist) = j |
| 327 |
> |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot_local) |
| 328 |
> |
endif |
| 329 |
> |
enddo prepair_inner |
| 330 |
> |
enddo |
| 331 |
> |
|
| 332 |
> |
point(nrow + 1) = nlist + 1 |
| 333 |
> |
|
| 334 |
> |
else !! (of update_check) |
| 335 |
> |
|
| 336 |
> |
! use the list to find the neighbors |
| 337 |
> |
do i = 1, nrow |
| 338 |
> |
JBEG = POINT(i) |
| 339 |
> |
JEND = POINT(i+1) - 1 |
| 340 |
> |
! check thiat molecule i has neighbors |
| 341 |
> |
if (jbeg .le. jend) then |
| 342 |
> |
|
| 343 |
> |
do jnab = jbeg, jend |
| 344 |
> |
j = list(jnab) |
| 345 |
> |
|
| 346 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 347 |
> |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
| 348 |
> |
u_l, A, f, t, pot_local) |
| 349 |
> |
|
| 350 |
> |
enddo |
| 351 |
> |
endif |
| 352 |
> |
enddo |
| 353 |
|
endif |
| 354 |
|
|
| 355 |
+ |
#else |
| 356 |
+ |
|
| 357 |
+ |
if (update_nlist) then |
| 358 |
+ |
|
| 359 |
+ |
! save current configuration, contruct neighbor list, |
| 360 |
+ |
! and calculate forces |
| 361 |
+ |
call saveNeighborList(natoms, q) |
| 362 |
+ |
|
| 363 |
+ |
neighborListSize = size(list) |
| 364 |
+ |
|
| 365 |
+ |
nlist = 0 |
| 366 |
+ |
|
| 367 |
+ |
do i = 1, natoms-1 |
| 368 |
+ |
point(i) = nlist + 1 |
| 369 |
+ |
|
| 370 |
+ |
prepair_inner: do j = i+1, natoms |
| 371 |
+ |
|
| 372 |
+ |
if (skipThisPair(i,j)) cycle prepair_inner |
| 373 |
+ |
|
| 374 |
+ |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 375 |
+ |
|
| 376 |
+ |
|
| 377 |
+ |
if (rijsq < rlistsq) then |
| 378 |
+ |
|
| 379 |
+ |
|
| 380 |
+ |
nlist = nlist + 1 |
| 381 |
+ |
|
| 382 |
+ |
if (nlist > neighborListSize) then |
| 383 |
+ |
call expandNeighborList(natoms, listerror) |
| 384 |
+ |
if (listerror /= 0) then |
| 385 |
+ |
error = -1 |
| 386 |
+ |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 387 |
+ |
return |
| 388 |
+ |
end if |
| 389 |
+ |
neighborListSize = size(list) |
| 390 |
+ |
endif |
| 391 |
+ |
|
| 392 |
+ |
list(nlist) = j |
| 393 |
+ |
|
| 394 |
+ |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
| 395 |
+ |
u_l, A, f, t, pot) |
| 396 |
+ |
|
| 397 |
+ |
endif |
| 398 |
+ |
enddo prepair_inner |
| 399 |
+ |
enddo |
| 400 |
+ |
|
| 401 |
+ |
point(natoms) = nlist + 1 |
| 402 |
+ |
|
| 403 |
+ |
else !! (update) |
| 404 |
+ |
|
| 405 |
+ |
! use the list to find the neighbors |
| 406 |
+ |
do i = 1, natoms-1 |
| 407 |
+ |
JBEG = POINT(i) |
| 408 |
+ |
JEND = POINT(i+1) - 1 |
| 409 |
+ |
! check thiat molecule i has neighbors |
| 410 |
+ |
if (jbeg .le. jend) then |
| 411 |
+ |
|
| 412 |
+ |
do jnab = jbeg, jend |
| 413 |
+ |
j = list(jnab) |
| 414 |
+ |
|
| 415 |
+ |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 416 |
+ |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
| 417 |
+ |
u_l, A, f, t, pot) |
| 418 |
+ |
|
| 419 |
+ |
enddo |
| 420 |
+ |
endif |
| 421 |
+ |
enddo |
| 422 |
+ |
endif |
| 423 |
+ |
#endif |
| 424 |
+ |
!! Do rest of preforce calculations |
| 425 |
+ |
!! do necessary preforce calculations |
| 426 |
+ |
call do_preforce(nlocal,pot) |
| 427 |
+ |
! we have already updated the neighbor list set it to false... |
| 428 |
+ |
update_nlist = .false. |
| 429 |
+ |
else |
| 430 |
+ |
!! See if we need to update neighbor lists for non pre-pair |
| 431 |
+ |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
| 432 |
+ |
endif |
| 433 |
+ |
|
| 434 |
+ |
|
| 435 |
+ |
|
| 436 |
+ |
|
| 437 |
+ |
|
| 438 |
+ |
!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>>>>>>>>>>>>>>>>> |
| 439 |
+ |
|
| 440 |
+ |
|
| 441 |
+ |
|
| 442 |
+ |
|
| 443 |
+ |
|
| 444 |
|
#ifdef IS_MPI |
| 445 |
|
|
| 446 |
|
if (update_nlist) then |
| 447 |
|
|
| 448 |
|
!! save current configuration, construct neighbor list, |
| 449 |
|
!! and calculate forces |
| 450 |
< |
call saveNeighborList(q) |
| 450 |
> |
call saveNeighborList(nlocal, q) |
| 451 |
|
|
| 452 |
|
neighborListSize = size(list) |
| 453 |
|
nlist = 0 |
| 461 |
|
|
| 462 |
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 463 |
|
|
| 464 |
< |
if (rijsq < rlistsq) then |
| 464 |
> |
if (rijsq < rlistsq) then |
| 465 |
|
|
| 466 |
|
nlist = nlist + 1 |
| 467 |
|
|
| 477 |
|
|
| 478 |
|
list(nlist) = j |
| 479 |
|
|
| 480 |
< |
if (rijsq < rcutsq) then |
| 481 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 482 |
< |
u_l, A, f, t,pot) |
| 281 |
< |
endif |
| 480 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 481 |
> |
u_l, A, f, t, pot_local) |
| 482 |
> |
|
| 483 |
|
endif |
| 484 |
|
enddo inner |
| 485 |
|
enddo |
| 500 |
|
|
| 501 |
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 502 |
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 503 |
< |
u_l, A, f, t,pot) |
| 503 |
> |
u_l, A, f, t, pot_local) |
| 504 |
|
|
| 505 |
|
enddo |
| 506 |
|
endif |
| 513 |
|
|
| 514 |
|
! save current configuration, contruct neighbor list, |
| 515 |
|
! and calculate forces |
| 516 |
< |
call saveNeighborList(q) |
| 516 |
> |
call saveNeighborList(natoms, q) |
| 517 |
|
|
| 518 |
|
neighborListSize = size(list) |
| 519 |
|
|
| 524 |
|
|
| 525 |
|
inner: do j = i+1, natoms |
| 526 |
|
|
| 527 |
< |
if (skipThisPair(i,j)) cycle inner |
| 528 |
< |
|
| 527 |
> |
if (skipThisPair(i,j)) cycle inner |
| 528 |
> |
|
| 529 |
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 530 |
|
|
| 531 |
< |
if (rijsq < rlistsq) then |
| 531 |
> |
|
| 532 |
> |
if (rijsq < rlistsq) then |
| 533 |
|
|
| 534 |
|
nlist = nlist + 1 |
| 535 |
|
|
| 545 |
|
|
| 546 |
|
list(nlist) = j |
| 547 |
|
|
| 548 |
< |
if (rijsq < rcutsq) then |
| 549 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 550 |
< |
u_l, A, f, t,pot) |
| 349 |
< |
endif |
| 548 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 549 |
> |
u_l, A, f, t, pot) |
| 550 |
> |
|
| 551 |
|
endif |
| 552 |
|
enddo inner |
| 553 |
|
enddo |
| 568 |
|
|
| 569 |
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 570 |
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 571 |
< |
u_l, A, f, t,pot) |
| 571 |
> |
u_l, A, f, t, pot) |
| 572 |
|
|
| 573 |
|
enddo |
| 574 |
|
endif |
| 578 |
|
#endif |
| 579 |
|
|
| 580 |
|
! phew, done with main loop. |
| 581 |
< |
|
| 581 |
> |
|
| 582 |
> |
!! Do timing |
| 583 |
> |
#ifdef PROFILE |
| 584 |
> |
call cpu_time(forceTimeFinal) |
| 585 |
> |
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
| 586 |
> |
#endif |
| 587 |
> |
|
| 588 |
> |
|
| 589 |
|
#ifdef IS_MPI |
| 590 |
|
!!distribute forces |
| 591 |
< |
|
| 592 |
< |
call scatter(f_Row,f,plan_row3d) |
| 591 |
> |
|
| 592 |
> |
f_temp = 0.0_dp |
| 593 |
> |
call scatter(f_Row,f_temp,plan_row3d) |
| 594 |
> |
do i = 1,nlocal |
| 595 |
> |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 596 |
> |
end do |
| 597 |
> |
|
| 598 |
> |
f_temp = 0.0_dp |
| 599 |
|
call scatter(f_Col,f_temp,plan_col3d) |
| 600 |
|
do i = 1,nlocal |
| 601 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 602 |
|
end do |
| 603 |
|
|
| 604 |
|
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
| 605 |
< |
call scatter(t_Row,t,plan_row3d) |
| 605 |
> |
t_temp = 0.0_dp |
| 606 |
> |
call scatter(t_Row,t_temp,plan_row3d) |
| 607 |
> |
do i = 1,nlocal |
| 608 |
> |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 609 |
> |
end do |
| 610 |
> |
t_temp = 0.0_dp |
| 611 |
|
call scatter(t_Col,t_temp,plan_col3d) |
| 612 |
|
|
| 613 |
|
do i = 1,nlocal |
| 618 |
|
if (do_pot) then |
| 619 |
|
! scatter/gather pot_row into the members of my column |
| 620 |
|
call scatter(pot_Row, pot_Temp, plan_row) |
| 621 |
< |
|
| 621 |
> |
|
| 622 |
|
! scatter/gather pot_local into all other procs |
| 623 |
|
! add resultant to get total pot |
| 624 |
|
do i = 1, nlocal |
| 625 |
|
pot_local = pot_local + pot_Temp(i) |
| 626 |
|
enddo |
| 627 |
+ |
|
| 628 |
+ |
pot_Temp = 0.0_DP |
| 629 |
|
|
| 409 |
– |
pot_Temp = 0.0_DP |
| 410 |
– |
|
| 630 |
|
call scatter(pot_Col, pot_Temp, plan_col) |
| 631 |
|
do i = 1, nlocal |
| 632 |
|
pot_local = pot_local + pot_Temp(i) |
| 633 |
|
enddo |
| 634 |
< |
|
| 634 |
> |
|
| 635 |
|
endif |
| 636 |
|
#endif |
| 637 |
|
|
| 679 |
|
#ifdef IS_MPI |
| 680 |
|
|
| 681 |
|
if (do_pot) then |
| 682 |
< |
pot = pot_local |
| 682 |
> |
pot = pot + pot_local |
| 683 |
|
!! we assume the c code will do the allreduce to get the total potential |
| 684 |
|
!! we could do it right here if we needed to... |
| 685 |
|
endif |
| 686 |
|
|
| 687 |
|
if (do_stress) then |
| 688 |
< |
call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
| 688 |
> |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
| 689 |
|
mpi_comm_world,mpi_err) |
| 690 |
< |
call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
| 690 |
> |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
| 691 |
|
mpi_comm_world,mpi_err) |
| 692 |
|
endif |
| 693 |
|
|
| 699 |
|
endif |
| 700 |
|
|
| 701 |
|
#endif |
| 702 |
< |
|
| 702 |
> |
|
| 703 |
> |
#ifdef PROFILE |
| 704 |
> |
if (do_pot) then |
| 705 |
> |
|
| 706 |
> |
#ifdef IS_MPI |
| 707 |
> |
|
| 708 |
> |
|
| 709 |
> |
call printCommTime() |
| 710 |
> |
|
| 711 |
> |
call mpi_allreduce(forceTime,globalForceTime,1,MPI_DOUBLE_PRECISION, & |
| 712 |
> |
mpi_sum,mpi_comm_world,mpi_err) |
| 713 |
> |
|
| 714 |
> |
call mpi_allreduce(forceTime,maxForceTime,1,MPI_DOUBLE_PRECISION, & |
| 715 |
> |
MPI_MAX,mpi_comm_world,mpi_err) |
| 716 |
> |
|
| 717 |
> |
call mpi_comm_size( MPI_COMM_WORLD, nprocs,mpi_err) |
| 718 |
> |
|
| 719 |
> |
if (getMyNode() == 0) then |
| 720 |
> |
write(*,*) "Total processor time spent in force calculations is: ", globalForceTime |
| 721 |
> |
write(*,*) "Total Time spent in force loop per processor is: ", globalforceTime/nprocs |
| 722 |
> |
write(*,*) "Maximum force time on any processor is: ", maxForceTime |
| 723 |
> |
end if |
| 724 |
> |
#else |
| 725 |
> |
write(*,*) "Time spent in force loop is: ", forceTime |
| 726 |
> |
#endif |
| 727 |
> |
|
| 728 |
> |
|
| 729 |
> |
endif |
| 730 |
> |
|
| 731 |
> |
#endif |
| 732 |
> |
|
| 733 |
> |
|
| 734 |
> |
|
| 735 |
|
end subroutine do_force_loop |
| 736 |
|
|
| 737 |
< |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t,pot) |
| 737 |
> |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 738 |
|
|
| 739 |
|
real( kind = dp ) :: pot |
| 740 |
< |
real( kind = dp ), dimension(:,:) :: u_l |
| 741 |
< |
real (kind=dp), dimension(:,:) :: A |
| 742 |
< |
real (kind=dp), dimension(:,:) :: f |
| 743 |
< |
real (kind=dp), dimension(:,:) :: t |
| 740 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 741 |
> |
real (kind=dp), dimension(9,getNlocal()) :: A |
| 742 |
> |
real (kind=dp), dimension(3,getNlocal()) :: f |
| 743 |
> |
real (kind=dp), dimension(3,getNlocal()) :: t |
| 744 |
|
|
| 745 |
|
logical, intent(inout) :: do_pot, do_stress |
| 746 |
|
integer, intent(in) :: i, j |
| 750 |
|
logical :: is_LJ_i, is_LJ_j |
| 751 |
|
logical :: is_DP_i, is_DP_j |
| 752 |
|
logical :: is_GB_i, is_GB_j |
| 753 |
+ |
logical :: is_EAM_i,is_EAM_j |
| 754 |
|
logical :: is_Sticky_i, is_Sticky_j |
| 755 |
|
integer :: me_i, me_j |
| 756 |
|
|
| 757 |
|
r = sqrt(rijsq) |
| 758 |
|
|
| 759 |
|
#ifdef IS_MPI |
| 760 |
+ |
if (tagRow(i) .eq. tagColumn(j)) then |
| 761 |
+ |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
| 762 |
+ |
endif |
| 763 |
|
|
| 764 |
|
me_i = atid_row(i) |
| 765 |
|
me_j = atid_col(j) |
| 784 |
|
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
| 785 |
|
|
| 786 |
|
if ( is_DP_i .and. is_DP_j ) then |
| 532 |
– |
|
| 787 |
|
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
| 788 |
|
do_pot, do_stress) |
| 535 |
– |
|
| 789 |
|
if (FF_uses_RF .and. SimUsesRF()) then |
| 537 |
– |
|
| 790 |
|
call accumulate_rf(i, j, r, u_l) |
| 791 |
|
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
| 540 |
– |
|
| 792 |
|
endif |
| 793 |
|
|
| 794 |
|
endif |
| 798 |
|
|
| 799 |
|
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
| 800 |
|
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
| 801 |
< |
|
| 801 |
> |
|
| 802 |
|
if ( is_Sticky_i .and. is_Sticky_j ) then |
| 803 |
|
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
| 804 |
|
do_pot, do_stress) |
| 808 |
|
|
| 809 |
|
if (FF_uses_GB .and. SimUsesGB()) then |
| 810 |
|
|
| 811 |
+ |
|
| 812 |
|
call getElementProperty(atypes, me_i, "is_GB", is_GB_i) |
| 813 |
|
call getElementProperty(atypes, me_j, "is_GB", is_GB_j) |
| 814 |
|
|
| 818 |
|
endif |
| 819 |
|
endif |
| 820 |
|
|
| 821 |
+ |
|
| 822 |
+ |
|
| 823 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
| 824 |
+ |
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
| 825 |
+ |
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
| 826 |
+ |
|
| 827 |
+ |
if ( is_EAM_i .and. is_EAM_j ) & |
| 828 |
+ |
call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
| 829 |
+ |
endif |
| 830 |
+ |
|
| 831 |
+ |
|
| 832 |
+ |
|
| 833 |
+ |
|
| 834 |
|
end subroutine do_pair |
| 835 |
+ |
|
| 836 |
+ |
|
| 837 |
+ |
|
| 838 |
+ |
subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 839 |
+ |
real( kind = dp ) :: pot |
| 840 |
+ |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 841 |
+ |
real (kind=dp), dimension(9,getNlocal()) :: A |
| 842 |
+ |
real (kind=dp), dimension(3,getNlocal()) :: f |
| 843 |
+ |
real (kind=dp), dimension(3,getNlocal()) :: t |
| 844 |
+ |
|
| 845 |
+ |
logical, intent(inout) :: do_pot, do_stress |
| 846 |
+ |
integer, intent(in) :: i, j |
| 847 |
+ |
real ( kind = dp ), intent(inout) :: rijsq |
| 848 |
+ |
real ( kind = dp ) :: r |
| 849 |
+ |
real ( kind = dp ), intent(inout) :: d(3) |
| 850 |
+ |
|
| 851 |
+ |
logical :: is_EAM_i, is_EAM_j |
| 852 |
+ |
|
| 853 |
+ |
integer :: me_i, me_j |
| 854 |
+ |
|
| 855 |
+ |
r = sqrt(rijsq) |
| 856 |
+ |
|
| 857 |
|
|
| 858 |
+ |
#ifdef IS_MPI |
| 859 |
+ |
if (tagRow(i) .eq. tagColumn(j)) then |
| 860 |
+ |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
| 861 |
+ |
endif |
| 862 |
+ |
|
| 863 |
+ |
me_i = atid_row(i) |
| 864 |
+ |
me_j = atid_col(j) |
| 865 |
+ |
|
| 866 |
+ |
#else |
| 867 |
+ |
|
| 868 |
+ |
me_i = atid(i) |
| 869 |
+ |
me_j = atid(j) |
| 870 |
+ |
|
| 871 |
+ |
#endif |
| 872 |
+ |
|
| 873 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
| 874 |
+ |
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
| 875 |
+ |
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
| 876 |
+ |
|
| 877 |
+ |
if ( is_EAM_i .and. is_EAM_j ) & |
| 878 |
+ |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
| 879 |
+ |
endif |
| 880 |
|
|
| 881 |
+ |
end subroutine do_prepair |
| 882 |
+ |
|
| 883 |
+ |
|
| 884 |
+ |
|
| 885 |
+ |
|
| 886 |
+ |
subroutine do_preforce(nlocal,pot) |
| 887 |
+ |
integer :: nlocal |
| 888 |
+ |
real( kind = dp ) :: pot |
| 889 |
+ |
|
| 890 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
| 891 |
+ |
call calc_EAM_preforce_Frho(nlocal,pot) |
| 892 |
+ |
endif |
| 893 |
+ |
|
| 894 |
+ |
|
| 895 |
+ |
end subroutine do_preforce |
| 896 |
+ |
|
| 897 |
+ |
|
| 898 |
|
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
| 899 |
|
|
| 900 |
|
real (kind = dp), dimension(3) :: q_i |
| 901 |
|
real (kind = dp), dimension(3) :: q_j |
| 902 |
|
real ( kind = dp ), intent(out) :: r_sq |
| 903 |
< |
real( kind = dp ) :: d(3) |
| 904 |
< |
real( kind = dp ) :: d_old(3) |
| 905 |
< |
d(1:3) = q_i(1:3) - q_j(1:3) |
| 906 |
< |
d_old = d |
| 903 |
> |
real( kind = dp ) :: d(3), scaled(3) |
| 904 |
> |
integer i |
| 905 |
> |
|
| 906 |
> |
d(1:3) = q_j(1:3) - q_i(1:3) |
| 907 |
> |
|
| 908 |
|
! Wrap back into periodic box if necessary |
| 909 |
|
if ( SimUsesPBC() ) then |
| 910 |
+ |
|
| 911 |
+ |
if( .not.boxIsOrthorhombic ) then |
| 912 |
+ |
! calc the scaled coordinates. |
| 913 |
+ |
|
| 914 |
+ |
scaled = matmul(HmatInv, d) |
| 915 |
+ |
|
| 916 |
+ |
! wrap the scaled coordinates |
| 917 |
|
|
| 918 |
< |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
| 919 |
< |
int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
| 918 |
> |
scaled = scaled - anint(scaled) |
| 919 |
> |
|
| 920 |
|
|
| 921 |
+ |
! calc the wrapped real coordinates from the wrapped scaled |
| 922 |
+ |
! coordinates |
| 923 |
+ |
|
| 924 |
+ |
d = matmul(Hmat,scaled) |
| 925 |
+ |
|
| 926 |
+ |
else |
| 927 |
+ |
! calc the scaled coordinates. |
| 928 |
+ |
|
| 929 |
+ |
do i = 1, 3 |
| 930 |
+ |
scaled(i) = d(i) * HmatInv(i,i) |
| 931 |
+ |
|
| 932 |
+ |
! wrap the scaled coordinates |
| 933 |
+ |
|
| 934 |
+ |
scaled(i) = scaled(i) - anint(scaled(i)) |
| 935 |
+ |
|
| 936 |
+ |
! calc the wrapped real coordinates from the wrapped scaled |
| 937 |
+ |
! coordinates |
| 938 |
+ |
|
| 939 |
+ |
d(i) = scaled(i)*Hmat(i,i) |
| 940 |
+ |
enddo |
| 941 |
+ |
endif |
| 942 |
+ |
|
| 943 |
|
endif |
| 944 |
+ |
|
| 945 |
|
r_sq = dot_product(d,d) |
| 946 |
< |
|
| 946 |
> |
|
| 947 |
|
end subroutine get_interatomic_vector |
| 948 |
< |
|
| 948 |
> |
|
| 949 |
|
subroutine check_initialization(error) |
| 950 |
|
integer, intent(out) :: error |
| 951 |
|
|
| 952 |
|
error = 0 |
| 953 |
|
! Make sure we are properly initialized. |
| 954 |
|
if (.not. do_forces_initialized) then |
| 955 |
+ |
write(*,*) "Forces not initialized" |
| 956 |
|
error = -1 |
| 957 |
|
return |
| 958 |
|
endif |
| 1000 |
|
|
| 1001 |
|
#endif |
| 1002 |
|
|
| 1003 |
+ |
|
| 1004 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
| 1005 |
+ |
call clean_EAM() |
| 1006 |
+ |
endif |
| 1007 |
+ |
|
| 1008 |
+ |
|
| 1009 |
+ |
|
| 1010 |
+ |
|
| 1011 |
+ |
|
| 1012 |
|
rf = 0.0_dp |
| 1013 |
|
tau_Temp = 0.0_dp |
| 1014 |
|
virial_Temp = 0.0_dp |
| 648 |
– |
|
| 1015 |
|
end subroutine zero_work_arrays |
| 1016 |
|
|
| 1017 |
|
function skipThisPair(atom1, atom2) result(skip_it) |
| 652 |
– |
|
| 1018 |
|
integer, intent(in) :: atom1 |
| 1019 |
|
integer, intent(in), optional :: atom2 |
| 1020 |
|
logical :: skip_it |
| 1021 |
|
integer :: unique_id_1, unique_id_2 |
| 1022 |
+ |
integer :: me_i,me_j |
| 1023 |
|
integer :: i |
| 1024 |
|
|
| 1025 |
|
skip_it = .false. |
| 1037 |
|
!! in the normal loop, the atom numbers are unique |
| 1038 |
|
unique_id_1 = atom1 |
| 1039 |
|
#endif |
| 1040 |
< |
|
| 1040 |
> |
|
| 1041 |
|
!! We were called with only one atom, so just check the global exclude |
| 1042 |
|
!! list for this atom |
| 1043 |
|
if (.not. present(atom2)) then |
| 1055 |
|
#else |
| 1056 |
|
unique_id_2 = atom2 |
| 1057 |
|
#endif |
| 1058 |
< |
|
| 1058 |
> |
|
| 1059 |
|
#ifdef IS_MPI |
| 1060 |
|
!! this situation should only arise in MPI simulations |
| 1061 |
|
if (unique_id_1 == unique_id_2) then |
| 1065 |
|
|
| 1066 |
|
!! this prevents us from doing the pair on multiple processors |
| 1067 |
|
if (unique_id_1 < unique_id_2) then |
| 1068 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 0) skip_it = .true. |
| 1069 |
< |
return |
| 1068 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
| 1069 |
> |
skip_it = .true. |
| 1070 |
> |
return |
| 1071 |
> |
endif |
| 1072 |
|
else |
| 1073 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 1) skip_it = .true. |
| 1074 |
< |
return |
| 1073 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
| 1074 |
> |
skip_it = .true. |
| 1075 |
> |
return |
| 1076 |
> |
endif |
| 1077 |
|
endif |
| 1078 |
|
#endif |
| 1079 |
< |
|
| 1079 |
> |
|
| 1080 |
|
!! the rest of these situations can happen in all simulations: |
| 1081 |
|
do i = 1, nExcludes_global |
| 1082 |
|
if ((excludesGlobal(i) == unique_id_1) .or. & |
| 1085 |
|
return |
| 1086 |
|
endif |
| 1087 |
|
enddo |
| 1088 |
< |
|
| 1088 |
> |
|
| 1089 |
|
do i = 1, nExcludes_local |
| 1090 |
|
if (excludesLocal(1,i) == unique_id_1) then |
| 1091 |
|
if (excludesLocal(2,i) == unique_id_2) then |
| 1121 |
|
doesit = FF_uses_RF |
| 1122 |
|
end function FF_RequiresPostpairCalc |
| 1123 |
|
|
| 1124 |
+ |
!! This cleans componets of force arrays belonging only to fortran |
| 1125 |
+ |
|
| 1126 |
|
end module do_Forces |
