| 1 |
mmeineke |
377 |
!! Fortran interface to C entry plug. |
| 2 |
|
|
|
| 3 |
|
|
module simulation |
| 4 |
|
|
use definitions |
| 5 |
|
|
use neighborLists |
| 6 |
|
|
use force_globals |
| 7 |
|
|
use vector_class |
| 8 |
|
|
use atype_module |
| 9 |
|
|
#ifdef IS_MPI |
| 10 |
|
|
use mpiSimulation |
| 11 |
|
|
#endif |
| 12 |
|
|
|
| 13 |
|
|
implicit none |
| 14 |
|
|
PRIVATE |
| 15 |
|
|
|
| 16 |
|
|
#define __FORTRAN90 |
| 17 |
|
|
#include "fSimulation.h" |
| 18 |
|
|
|
| 19 |
|
|
type (simtype), public :: thisSim |
| 20 |
|
|
|
| 21 |
|
|
logical, save :: simulation_setup_complete = .false. |
| 22 |
|
|
|
| 23 |
mmeineke |
491 |
integer, public, save :: nLocal, nGlobal |
| 24 |
mmeineke |
377 |
integer, public, save :: nExcludes_Global = 0 |
| 25 |
|
|
integer, public, save :: nExcludes_Local = 0 |
| 26 |
|
|
integer, allocatable, dimension(:,:), public :: excludesLocal |
| 27 |
|
|
integer, allocatable, dimension(:), public :: excludesGlobal |
| 28 |
chuckv |
482 |
integer, allocatable, dimension(:), public :: molMembershipList |
| 29 |
mmeineke |
377 |
|
| 30 |
|
|
real(kind=dp), save :: rcut2 = 0.0_DP |
| 31 |
|
|
real(kind=dp), save :: rcut6 = 0.0_DP |
| 32 |
|
|
real(kind=dp), save :: rlist2 = 0.0_DP |
| 33 |
mmeineke |
569 |
real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
| 34 |
gezelter |
570 |
logical, public, save :: boxIsOrthorhombic |
| 35 |
mmeineke |
377 |
|
| 36 |
|
|
public :: SimulationSetup |
| 37 |
|
|
public :: getNlocal |
| 38 |
|
|
public :: setBox |
| 39 |
|
|
public :: setRcut |
| 40 |
|
|
public :: getRcut |
| 41 |
|
|
public :: getRlist |
| 42 |
|
|
public :: getRrf |
| 43 |
|
|
public :: getRt |
| 44 |
|
|
public :: getDielect |
| 45 |
|
|
public :: SimUsesPBC |
| 46 |
|
|
public :: SimUsesLJ |
| 47 |
|
|
public :: SimUsesDipoles |
| 48 |
|
|
public :: SimUsesSticky |
| 49 |
|
|
public :: SimUsesRF |
| 50 |
|
|
public :: SimUsesGB |
| 51 |
|
|
public :: SimUsesEAM |
| 52 |
|
|
public :: SimRequiresPrepairCalc |
| 53 |
|
|
public :: SimRequiresPostpairCalc |
| 54 |
|
|
public :: SimUsesDirectionalAtoms |
| 55 |
|
|
|
| 56 |
|
|
contains |
| 57 |
|
|
|
| 58 |
mmeineke |
491 |
subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
| 59 |
gezelter |
483 |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
| 60 |
|
|
CmolMembership, & |
| 61 |
mmeineke |
377 |
status) |
| 62 |
|
|
|
| 63 |
|
|
type (simtype) :: setThisSim |
| 64 |
mmeineke |
491 |
integer, intent(inout) :: CnGlobal, CnLocal |
| 65 |
|
|
integer, dimension(CnLocal),intent(inout) :: c_idents |
| 66 |
mmeineke |
377 |
|
| 67 |
|
|
integer :: CnLocalExcludes |
| 68 |
|
|
integer, dimension(2,CnLocalExcludes), intent(in) :: CexcludesLocal |
| 69 |
|
|
integer :: CnGlobalExcludes |
| 70 |
|
|
integer, dimension(CnGlobalExcludes), intent(in) :: CexcludesGlobal |
| 71 |
mmeineke |
491 |
integer, dimension(CnGlobal),intent(in) :: CmolMembership |
| 72 |
mmeineke |
377 |
!! Result status, success = 0, status = -1 |
| 73 |
|
|
integer, intent(out) :: status |
| 74 |
|
|
integer :: i, me, thisStat, alloc_stat, myNode |
| 75 |
|
|
#ifdef IS_MPI |
| 76 |
|
|
integer, allocatable, dimension(:) :: c_idents_Row |
| 77 |
|
|
integer, allocatable, dimension(:) :: c_idents_Col |
| 78 |
|
|
integer :: nrow |
| 79 |
|
|
integer :: ncol |
| 80 |
|
|
#endif |
| 81 |
|
|
|
| 82 |
|
|
simulation_setup_complete = .false. |
| 83 |
|
|
status = 0 |
| 84 |
|
|
|
| 85 |
|
|
! copy C struct into fortran type |
| 86 |
mmeineke |
491 |
|
| 87 |
|
|
nLocal = CnLocal |
| 88 |
|
|
nGlobal = CnGlobal |
| 89 |
|
|
|
| 90 |
mmeineke |
377 |
thisSim = setThisSim |
| 91 |
|
|
rcut2 = thisSim%rcut * thisSim%rcut |
| 92 |
|
|
rcut6 = rcut2 * rcut2 * rcut2 |
| 93 |
|
|
rlist2 = thisSim%rlist * thisSim%rlist |
| 94 |
|
|
|
| 95 |
|
|
nExcludes_Global = CnGlobalExcludes |
| 96 |
|
|
nExcludes_Local = CnLocalExcludes |
| 97 |
|
|
|
| 98 |
mmeineke |
491 |
call InitializeForceGlobals(nLocal, thisStat) |
| 99 |
mmeineke |
377 |
if (thisStat /= 0) then |
| 100 |
chuckv |
480 |
write(default_error,*) "SimSetup: InitializeForceGlobals error" |
| 101 |
mmeineke |
377 |
status = -1 |
| 102 |
|
|
return |
| 103 |
|
|
endif |
| 104 |
|
|
|
| 105 |
|
|
call InitializeSimGlobals(thisStat) |
| 106 |
|
|
if (thisStat /= 0) then |
| 107 |
chuckv |
480 |
write(default_error,*) "SimSetup: InitializeSimGlobals error" |
| 108 |
mmeineke |
377 |
status = -1 |
| 109 |
|
|
return |
| 110 |
|
|
endif |
| 111 |
|
|
|
| 112 |
|
|
#ifdef IS_MPI |
| 113 |
|
|
! We can only set up forces if mpiSimulation has been setup. |
| 114 |
|
|
if (.not. isMPISimSet()) then |
| 115 |
|
|
write(default_error,*) "MPI is not set" |
| 116 |
|
|
status = -1 |
| 117 |
|
|
return |
| 118 |
|
|
endif |
| 119 |
|
|
nrow = getNrow(plan_row) |
| 120 |
|
|
ncol = getNcol(plan_col) |
| 121 |
|
|
mynode = getMyNode() |
| 122 |
|
|
|
| 123 |
|
|
allocate(c_idents_Row(nrow),stat=alloc_stat) |
| 124 |
|
|
if (alloc_stat /= 0 ) then |
| 125 |
|
|
status = -1 |
| 126 |
|
|
return |
| 127 |
|
|
endif |
| 128 |
|
|
|
| 129 |
|
|
allocate(c_idents_Col(ncol),stat=alloc_stat) |
| 130 |
|
|
if (alloc_stat /= 0 ) then |
| 131 |
|
|
status = -1 |
| 132 |
|
|
return |
| 133 |
|
|
endif |
| 134 |
|
|
|
| 135 |
|
|
call gather(c_idents, c_idents_Row, plan_row) |
| 136 |
|
|
call gather(c_idents, c_idents_Col, plan_col) |
| 137 |
|
|
|
| 138 |
|
|
do i = 1, nrow |
| 139 |
|
|
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i)) |
| 140 |
|
|
atid_Row(i) = me |
| 141 |
|
|
enddo |
| 142 |
|
|
|
| 143 |
|
|
do i = 1, ncol |
| 144 |
|
|
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i)) |
| 145 |
|
|
atid_Col(i) = me |
| 146 |
|
|
enddo |
| 147 |
|
|
|
| 148 |
|
|
!! free temporary ident arrays |
| 149 |
|
|
if (allocated(c_idents_Col)) then |
| 150 |
|
|
deallocate(c_idents_Col) |
| 151 |
|
|
end if |
| 152 |
|
|
if (allocated(c_idents_Row)) then |
| 153 |
|
|
deallocate(c_idents_Row) |
| 154 |
|
|
endif |
| 155 |
|
|
|
| 156 |
|
|
#else |
| 157 |
gezelter |
490 |
do i = 1, nLocal |
| 158 |
mmeineke |
377 |
|
| 159 |
|
|
me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
| 160 |
|
|
atid(i) = me |
| 161 |
|
|
|
| 162 |
|
|
enddo |
| 163 |
|
|
#endif |
| 164 |
|
|
|
| 165 |
|
|
|
| 166 |
chuckv |
388 |
|
| 167 |
mmeineke |
377 |
do i = 1, nExcludes_Local |
| 168 |
|
|
excludesLocal(1,i) = CexcludesLocal(1,i) |
| 169 |
|
|
excludesLocal(2,i) = CexcludesLocal(2,i) |
| 170 |
|
|
enddo |
| 171 |
|
|
|
| 172 |
|
|
do i = 1, nExcludes_Global |
| 173 |
|
|
excludesGlobal(i) = CexcludesGlobal(i) |
| 174 |
|
|
enddo |
| 175 |
mmeineke |
435 |
|
| 176 |
gezelter |
490 |
do i = 1, nGlobal |
| 177 |
gezelter |
483 |
molMemberShipList(i) = CmolMembership(i) |
| 178 |
mmeineke |
491 |
enddo |
| 179 |
chuckv |
482 |
|
| 180 |
mmeineke |
377 |
if (status == 0) simulation_setup_complete = .true. |
| 181 |
|
|
|
| 182 |
|
|
end subroutine SimulationSetup |
| 183 |
|
|
|
| 184 |
mmeineke |
569 |
subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
| 185 |
gezelter |
570 |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
| 186 |
mmeineke |
569 |
integer :: cBoxIsOrthorhombic |
| 187 |
mmeineke |
377 |
integer :: smallest, status, i |
| 188 |
gezelter |
570 |
|
| 189 |
mmeineke |
569 |
Hmat = cHmat |
| 190 |
|
|
HmatInv = cHmatInv |
| 191 |
gezelter |
570 |
if (cBoxIsOrthorhombic .eq. 0 ) then |
| 192 |
mmeineke |
569 |
boxIsOrthorhombic = .false. |
| 193 |
gezelter |
570 |
else |
| 194 |
|
|
boxIsOrthorhombic = .true. |
| 195 |
mmeineke |
569 |
endif |
| 196 |
|
|
|
| 197 |
mmeineke |
377 |
return |
| 198 |
mmeineke |
569 |
end subroutine setBox |
| 199 |
mmeineke |
377 |
|
| 200 |
|
|
subroutine setRcut(new_rcut, status) |
| 201 |
|
|
real(kind = dp) :: new_rcut |
| 202 |
|
|
integer :: myStatus, status |
| 203 |
|
|
thisSim%rcut = new_rcut |
| 204 |
|
|
rcut2 = thisSim%rcut * thisSim%rcut |
| 205 |
|
|
rcut6 = rcut2 * rcut2 * rcut2 |
| 206 |
|
|
status = 0 |
| 207 |
|
|
return |
| 208 |
|
|
end subroutine setRcut |
| 209 |
|
|
|
| 210 |
|
|
subroutine getRcut(thisrcut,rc2,rc6,status) |
| 211 |
|
|
real( kind = dp ), intent(out) :: thisrcut |
| 212 |
|
|
real( kind = dp ), intent(out), optional :: rc2 |
| 213 |
|
|
real( kind = dp ), intent(out), optional :: rc6 |
| 214 |
|
|
integer, optional :: status |
| 215 |
|
|
|
| 216 |
|
|
if (present(status)) status = 0 |
| 217 |
|
|
|
| 218 |
|
|
if (.not.simulation_setup_complete ) then |
| 219 |
|
|
if (present(status)) status = -1 |
| 220 |
|
|
return |
| 221 |
|
|
end if |
| 222 |
|
|
|
| 223 |
|
|
thisrcut = thisSim%rcut |
| 224 |
|
|
if(present(rc2)) rc2 = rcut2 |
| 225 |
|
|
if(present(rc6)) rc6 = rcut6 |
| 226 |
|
|
end subroutine getRcut |
| 227 |
|
|
|
| 228 |
|
|
subroutine getRlist(thisrlist,rl2,status) |
| 229 |
|
|
real( kind = dp ), intent(out) :: thisrlist |
| 230 |
|
|
real( kind = dp ), intent(out), optional :: rl2 |
| 231 |
|
|
|
| 232 |
|
|
integer, optional :: status |
| 233 |
|
|
|
| 234 |
|
|
if (present(status)) status = 0 |
| 235 |
|
|
|
| 236 |
|
|
if (.not.simulation_setup_complete ) then |
| 237 |
|
|
if (present(status)) status = -1 |
| 238 |
|
|
return |
| 239 |
|
|
end if |
| 240 |
|
|
|
| 241 |
|
|
thisrlist = thisSim%rlist |
| 242 |
|
|
if(present(rl2)) rl2 = rlist2 |
| 243 |
|
|
end subroutine getRlist |
| 244 |
|
|
|
| 245 |
|
|
function getRrf() result(rrf) |
| 246 |
|
|
real( kind = dp ) :: rrf |
| 247 |
|
|
rrf = thisSim%rrf |
| 248 |
gezelter |
394 |
write(*,*) 'getRrf = ', rrf, thisSim%rrf |
| 249 |
mmeineke |
377 |
end function getRrf |
| 250 |
|
|
|
| 251 |
|
|
function getRt() result(rt) |
| 252 |
|
|
real( kind = dp ) :: rt |
| 253 |
|
|
rt = thisSim%rt |
| 254 |
|
|
end function getRt |
| 255 |
|
|
|
| 256 |
|
|
function getDielect() result(dielect) |
| 257 |
|
|
real( kind = dp ) :: dielect |
| 258 |
|
|
dielect = thisSim%dielect |
| 259 |
|
|
end function getDielect |
| 260 |
|
|
|
| 261 |
|
|
function SimUsesPBC() result(doesit) |
| 262 |
|
|
logical :: doesit |
| 263 |
|
|
doesit = thisSim%SIM_uses_PBC |
| 264 |
|
|
end function SimUsesPBC |
| 265 |
|
|
|
| 266 |
|
|
function SimUsesLJ() result(doesit) |
| 267 |
|
|
logical :: doesit |
| 268 |
|
|
doesit = thisSim%SIM_uses_LJ |
| 269 |
|
|
end function SimUsesLJ |
| 270 |
|
|
|
| 271 |
|
|
function SimUsesSticky() result(doesit) |
| 272 |
|
|
logical :: doesit |
| 273 |
|
|
doesit = thisSim%SIM_uses_sticky |
| 274 |
|
|
end function SimUsesSticky |
| 275 |
|
|
|
| 276 |
|
|
function SimUsesDipoles() result(doesit) |
| 277 |
|
|
logical :: doesit |
| 278 |
|
|
doesit = thisSim%SIM_uses_dipoles |
| 279 |
|
|
end function SimUsesDipoles |
| 280 |
|
|
|
| 281 |
|
|
function SimUsesRF() result(doesit) |
| 282 |
|
|
logical :: doesit |
| 283 |
|
|
doesit = thisSim%SIM_uses_RF |
| 284 |
|
|
end function SimUsesRF |
| 285 |
|
|
|
| 286 |
|
|
function SimUsesGB() result(doesit) |
| 287 |
|
|
logical :: doesit |
| 288 |
|
|
doesit = thisSim%SIM_uses_GB |
| 289 |
|
|
end function SimUsesGB |
| 290 |
|
|
|
| 291 |
|
|
function SimUsesEAM() result(doesit) |
| 292 |
|
|
logical :: doesit |
| 293 |
|
|
doesit = thisSim%SIM_uses_EAM |
| 294 |
|
|
end function SimUsesEAM |
| 295 |
|
|
|
| 296 |
|
|
function SimUsesDirectionalAtoms() result(doesit) |
| 297 |
|
|
logical :: doesit |
| 298 |
|
|
doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
| 299 |
|
|
thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF |
| 300 |
|
|
end function SimUsesDirectionalAtoms |
| 301 |
|
|
|
| 302 |
|
|
function SimRequiresPrepairCalc() result(doesit) |
| 303 |
|
|
logical :: doesit |
| 304 |
|
|
doesit = thisSim%SIM_uses_EAM |
| 305 |
|
|
end function SimRequiresPrepairCalc |
| 306 |
|
|
|
| 307 |
|
|
function SimRequiresPostpairCalc() result(doesit) |
| 308 |
|
|
logical :: doesit |
| 309 |
|
|
doesit = thisSim%SIM_uses_RF |
| 310 |
|
|
end function SimRequiresPostpairCalc |
| 311 |
|
|
|
| 312 |
|
|
subroutine InitializeSimGlobals(thisStat) |
| 313 |
|
|
integer, intent(out) :: thisStat |
| 314 |
|
|
integer :: alloc_stat |
| 315 |
|
|
|
| 316 |
|
|
thisStat = 0 |
| 317 |
|
|
|
| 318 |
|
|
call FreeSimGlobals() |
| 319 |
|
|
|
| 320 |
|
|
allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
| 321 |
|
|
if (alloc_stat /= 0 ) then |
| 322 |
|
|
thisStat = -1 |
| 323 |
|
|
return |
| 324 |
|
|
endif |
| 325 |
|
|
|
| 326 |
|
|
allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
| 327 |
|
|
if (alloc_stat /= 0 ) then |
| 328 |
|
|
thisStat = -1 |
| 329 |
|
|
return |
| 330 |
|
|
endif |
| 331 |
chuckv |
482 |
|
| 332 |
mmeineke |
491 |
allocate(molMembershipList(nGlobal), stat=alloc_stat) |
| 333 |
chuckv |
482 |
if (alloc_stat /= 0 ) then |
| 334 |
|
|
thisStat = -1 |
| 335 |
|
|
return |
| 336 |
|
|
endif |
| 337 |
mmeineke |
377 |
|
| 338 |
|
|
end subroutine InitializeSimGlobals |
| 339 |
|
|
|
| 340 |
|
|
subroutine FreeSimGlobals() |
| 341 |
|
|
|
| 342 |
|
|
!We free in the opposite order in which we allocate in. |
| 343 |
gezelter |
483 |
|
| 344 |
|
|
if (allocated(molMembershipList)) deallocate(molMembershipList) |
| 345 |
mmeineke |
377 |
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
| 346 |
|
|
if (allocated(excludesLocal)) deallocate(excludesLocal) |
| 347 |
gezelter |
483 |
|
| 348 |
mmeineke |
377 |
end subroutine FreeSimGlobals |
| 349 |
|
|
|
| 350 |
mmeineke |
491 |
pure function getNlocal() result(n) |
| 351 |
|
|
integer :: n |
| 352 |
|
|
n = nLocal |
| 353 |
mmeineke |
377 |
end function getNlocal |
| 354 |
|
|
|
| 355 |
|
|
|
| 356 |
|
|
end module simulation |
