| 1 |
chuckv |
306 |
module forceGlobals |
| 2 |
|
|
|
| 3 |
|
|
|
| 4 |
|
|
|
| 5 |
|
|
!! Number of lj_atypes in lj_atype_list |
| 6 |
|
|
integer, save :: n_atypes = 0 |
| 7 |
|
|
|
| 8 |
|
|
!! Global list of lj atypes in simulation |
| 9 |
|
|
type (atype), pointer :: ListHead => null() |
| 10 |
|
|
type (atype), pointer :: ListTail => null() |
| 11 |
|
|
|
| 12 |
|
|
|
| 13 |
|
|
|
| 14 |
|
|
|
| 15 |
|
|
logical, save :: firstTime = .True. |
| 16 |
|
|
|
| 17 |
|
|
!! Atype identity pointer lists |
| 18 |
|
|
#ifdef IS_MPI |
| 19 |
|
|
!! Row lj_atype pointer list |
| 20 |
|
|
type (identPtrList), dimension(:), pointer :: identPtrListRow => null() |
| 21 |
|
|
!! Column lj_atype pointer list |
| 22 |
|
|
type (identPtrList), dimension(:), pointer :: identPtrListColumn => null() |
| 23 |
|
|
#else |
| 24 |
|
|
type(identPtrList ), dimension(:), pointer :: identPtrList => null() |
| 25 |
|
|
#endif |
| 26 |
|
|
|
| 27 |
|
|
|
| 28 |
|
|
!! Logical has lj force field module been initialized? |
| 29 |
|
|
logical, save :: isFFinit = .false. |
| 30 |
|
|
|
| 31 |
|
|
!! Use periodic boundry conditions |
| 32 |
|
|
logical :: wrap = .false. |
| 33 |
|
|
|
| 34 |
|
|
!! Potential energy global module variables |
| 35 |
|
|
#ifdef IS_MPI |
| 36 |
|
|
real(kind = dp), dimension(3,getNrow(plan_row)) :: qRow = 0.0_dp |
| 37 |
|
|
real(kind = dp), dimension(3,getNcol(plan_col)) :: qCol = 0.0_dp |
| 38 |
|
|
|
| 39 |
|
|
real(kind = dp), dimension(3,getNrow(plan_row)) :: muRow = 0.0_dp |
| 40 |
|
|
real(kind = dp), dimension(3,getNcol(plan_col)) :: muCol = 0.0_dp |
| 41 |
|
|
|
| 42 |
|
|
real(kind = dp), dimension(3,getNrow(plan_row)) :: u_lRow = 0.0_dp |
| 43 |
|
|
real(kind = dp), dimension(3,getNcol(plan_col)) :: u_lCol = 0.0_dp |
| 44 |
|
|
|
| 45 |
|
|
real(kind = dp), dimension(9,getNrow(plan_row)) :: ARow = 0.0_dp |
| 46 |
|
|
real(kind = dp), dimension(9,getNcol(plan_col)) :: ACol = 0.0_dp |
| 47 |
|
|
|
| 48 |
|
|
real(kind = dp), dimension(3,getNrow(plan_row)) :: fRow = 0.0_dp |
| 49 |
|
|
real(kind = dp), dimension(3,getNcol(plan_col)) :: fCol = 0.0_dp |
| 50 |
|
|
real(kind = dp), dimension(3,getNlocal()) :: fTemp1 = 0.0_dp |
| 51 |
|
|
real(kind = dp), dimension(3,getNlocal()) :: tTemp1 = 0.0_dp |
| 52 |
|
|
real(kind = dp), dimension(3,getNlocal()) :: fTemp2 = 0.0_dp |
| 53 |
|
|
real(kind = dp), dimension(3,getNlocal()) :: tTemp2 = 0.0_dp |
| 54 |
|
|
real(kind = dp), dimension(3,getNlocal()) :: fTemp = 0.0_dp |
| 55 |
|
|
real(kind = dp), dimension(3,getNlocal()) :: tTemp = 0.0_dp |
| 56 |
|
|
|
| 57 |
|
|
real(kind = dp), dimension(3,getNrow(plan_row)) :: tRow = 0.0_dp |
| 58 |
|
|
real(kind = dp), dimension(3,getNcol(plan_col)) :: tCol = 0.0_dp |
| 59 |
|
|
|
| 60 |
|
|
real(kind = dp), dimension(3,getNrow(plan_row)) :: rflRow = 0.0_dp |
| 61 |
|
|
real(kind = dp), dimension(3,getNcol(plan_col)) :: rflCol = 0.0_dp |
| 62 |
|
|
real(kind = dp), dimension(3,getNlocal()) :: rflTemp = 0.0_dp |
| 63 |
|
|
|
| 64 |
|
|
real(kind = dp), dimension(getNrow(plan_row)) :: eRow = 0.0_dp |
| 65 |
|
|
real(kind = dp), dimension(getNcol(plan_col)) :: eCol = 0.0_dp |
| 66 |
|
|
|
| 67 |
|
|
real(kind = dp), dimension(getNlocal()) :: eTemp = 0.0_dp |
| 68 |
|
|
#endif |
| 69 |
|
|
real(kind = dp) :: pe = 0.0_dp |
| 70 |
|
|
real(kind = dp), dimension(3,natoms) :: fTemp = 0.0_dp |
| 71 |
|
|
real(kind = dp), dimension(3,natoms) :: tTemp = 0.0_dp |
| 72 |
|
|
real(kind = dp), dimension(3,natoms) :: rflTemp = 0.0_dp |
| 73 |
|
|
real(kind = dp), dimension(9) :: tauTemp = 0.0_dp |
| 74 |
|
|
|
| 75 |
|
|
logical :: do_preForce = .false. |
| 76 |
|
|
logical :: do_postForce = .false. |
| 77 |
|
|
|
| 78 |
|
|
|
| 79 |
|
|
|
| 80 |
|
|
!! Public methods and data |
| 81 |
|
|
public :: new_atype |
| 82 |
|
|
public :: do_forceLoop |
| 83 |
|
|
public :: init_FF |
| 84 |
|
|
|
| 85 |
|
|
|
| 86 |
|
|
|
| 87 |
|
|
|
| 88 |
|
|
contains |
| 89 |
|
|
|
| 90 |
|
|
!! Adds a new lj_atype to the list. |
| 91 |
|
|
subroutine new_atype(ident,mass,epsilon,sigma, & |
| 92 |
|
|
is_LJ,is_Sticky,is_DP,is_GB,w0,v0,dipoleMoment,status) |
| 93 |
|
|
real( kind = dp ), intent(in) :: mass |
| 94 |
|
|
real( kind = dp ), intent(in) :: epsilon |
| 95 |
|
|
real( kind = dp ), intent(in) :: sigma |
| 96 |
|
|
real( kind = dp ), intent(in) :: w0 |
| 97 |
|
|
real( kind = dp ), intent(in) :: v0 |
| 98 |
|
|
real( kind = dp ), intent(in) :: dipoleMoment |
| 99 |
|
|
|
| 100 |
|
|
integer, intent(in) :: ident |
| 101 |
|
|
integer, intent(out) :: status |
| 102 |
|
|
integer, intent(in) :: is_Sticky |
| 103 |
|
|
integer, intent(in) :: is_DP |
| 104 |
|
|
integer, intent(in) :: is_GB |
| 105 |
|
|
integer, intent(in) :: is_LJ |
| 106 |
|
|
|
| 107 |
|
|
|
| 108 |
|
|
type (atype), pointer :: the_new_atype |
| 109 |
|
|
integer :: alloc_error |
| 110 |
|
|
integer :: atype_counter = 0 |
| 111 |
|
|
integer :: alloc_size |
| 112 |
|
|
integer :: err_stat |
| 113 |
|
|
status = 0 |
| 114 |
|
|
|
| 115 |
|
|
|
| 116 |
|
|
|
| 117 |
|
|
! allocate a new atype |
| 118 |
|
|
allocate(the_new_atype,stat=alloc_error) |
| 119 |
|
|
if (alloc_error /= 0 ) then |
| 120 |
|
|
status = -1 |
| 121 |
|
|
return |
| 122 |
|
|
end if |
| 123 |
|
|
|
| 124 |
|
|
! assign our new atype information |
| 125 |
|
|
the_new_atype%mass = mass |
| 126 |
|
|
the_new_atype%epsilon = epsilon |
| 127 |
|
|
the_new_atype%sigma = sigma |
| 128 |
|
|
the_new_atype%sigma2 = sigma * sigma |
| 129 |
|
|
the_new_atype%sigma6 = the_new_atype%sigma2 * the_new_atype%sigma2 & |
| 130 |
|
|
* the_new_atype%sigma2 |
| 131 |
|
|
the_new_atype%w0 = w0 |
| 132 |
|
|
the_new_atype%v0 = v0 |
| 133 |
|
|
the_new_atype%dipoleMoment = dipoleMoment |
| 134 |
|
|
|
| 135 |
|
|
|
| 136 |
|
|
! assume that this atype will be successfully added |
| 137 |
|
|
the_new_atype%atype_ident = ident |
| 138 |
|
|
the_new_atype%atype_number = n_lj_atypes + 1 |
| 139 |
|
|
|
| 140 |
|
|
if ( is_Sticky /= 0 ) the_new_atype%is_Sticky = .true. |
| 141 |
|
|
if ( is_GB /= 0 ) the_new_atype%is_GB = .true. |
| 142 |
|
|
if ( is_LJ /= 0 ) the_new_atype%is_LJ = .true. |
| 143 |
|
|
if ( is_DP /= 0 ) the_new_atype%is_DP = .true. |
| 144 |
|
|
|
| 145 |
|
|
call add_atype(the_new_atype,ListHead,ListTail,err_stat) |
| 146 |
|
|
if (err_stat /= 0 ) then |
| 147 |
|
|
status = -1 |
| 148 |
|
|
return |
| 149 |
|
|
endif |
| 150 |
|
|
|
| 151 |
|
|
n_atypes = n_atypes + 1 |
| 152 |
|
|
|
| 153 |
|
|
|
| 154 |
|
|
end subroutine new_atype |
| 155 |
|
|
|
| 156 |
|
|
|
| 157 |
|
|
subroutine init_FF(nComponents,ident, nExcludes,excludesLocal,status) |
| 158 |
|
|
!! Number of components in ident array |
| 159 |
|
|
integer, intent(inout) :: nComponents |
| 160 |
|
|
!! Array of identities nComponents long corresponding to |
| 161 |
|
|
!! ljatype ident. |
| 162 |
|
|
integer, dimension(nComponents),intent(inout) :: ident |
| 163 |
|
|
integer :: nExcludes |
| 164 |
|
|
integer, dimension(n),intent(inout) :: excludesLocal |
| 165 |
|
|
!! Result status, success = 0, error = -1 |
| 166 |
|
|
integer, intent(out) :: Status |
| 167 |
|
|
|
| 168 |
|
|
integer :: alloc_stat |
| 169 |
|
|
|
| 170 |
|
|
integer :: thisStat |
| 171 |
|
|
integer :: i |
| 172 |
|
|
|
| 173 |
|
|
integer :: myNode |
| 174 |
|
|
#ifdef IS_MPI |
| 175 |
|
|
integer, allocatable, dimension(:) :: identRow |
| 176 |
|
|
integer, allocatable, dimension(:) :: identCol |
| 177 |
|
|
integer :: nrow |
| 178 |
|
|
integer :: ncol |
| 179 |
|
|
#endif |
| 180 |
|
|
status = 0 |
| 181 |
|
|
|
| 182 |
|
|
|
| 183 |
|
|
|
| 184 |
|
|
|
| 185 |
|
|
!! if were're not in MPI, we just update ljatypePtrList |
| 186 |
|
|
#ifndef IS_MPI |
| 187 |
|
|
call create_IdentPtrlst(ident,ListHead,identPtrList,thisStat) |
| 188 |
|
|
if ( thisStat /= 0 ) then |
| 189 |
|
|
status = -1 |
| 190 |
|
|
return |
| 191 |
|
|
endif |
| 192 |
|
|
|
| 193 |
|
|
|
| 194 |
|
|
! if were're in MPI, we also have to worry about row and col lists |
| 195 |
|
|
#else |
| 196 |
|
|
|
| 197 |
|
|
! We can only set up forces if mpiSimulation has been setup. |
| 198 |
|
|
if (.not. isMPISimSet()) then |
| 199 |
|
|
write(default_error,*) "MPI is not set" |
| 200 |
|
|
status = -1 |
| 201 |
|
|
return |
| 202 |
|
|
endif |
| 203 |
|
|
nrow = getNrow(plan_row) |
| 204 |
|
|
ncol = getNcol(plan_col) |
| 205 |
|
|
mynode = getMyNode() |
| 206 |
|
|
!! Allocate temperary arrays to hold gather information |
| 207 |
|
|
allocate(identRow(nrow),stat=alloc_stat) |
| 208 |
|
|
if (alloc_stat /= 0 ) then |
| 209 |
|
|
status = -1 |
| 210 |
|
|
return |
| 211 |
|
|
endif |
| 212 |
|
|
|
| 213 |
|
|
allocate(identCol(ncol),stat=alloc_stat) |
| 214 |
|
|
if (alloc_stat /= 0 ) then |
| 215 |
|
|
status = -1 |
| 216 |
|
|
return |
| 217 |
|
|
endif |
| 218 |
|
|
|
| 219 |
|
|
!! Gather idents into row and column idents |
| 220 |
|
|
|
| 221 |
|
|
call gather(ident,identRow,plan_row) |
| 222 |
|
|
call gather(ident,identCol,plan_col) |
| 223 |
|
|
|
| 224 |
|
|
|
| 225 |
|
|
!! Create row and col pointer lists |
| 226 |
|
|
|
| 227 |
|
|
call create_IdentPtrlst(identRow,ListHead,identPtrListRow,thisStat) |
| 228 |
|
|
if (thisStat /= 0 ) then |
| 229 |
|
|
status = -1 |
| 230 |
|
|
return |
| 231 |
|
|
endif |
| 232 |
|
|
|
| 233 |
|
|
call create_IdentPtrlst(identCol,ListHead,identPtrListColumn,thisStat) |
| 234 |
|
|
if (thisStat /= 0 ) then |
| 235 |
|
|
status = -1 |
| 236 |
|
|
return |
| 237 |
|
|
endif |
| 238 |
|
|
|
| 239 |
|
|
!! free temporary ident arrays |
| 240 |
|
|
if (allocated(identCol)) then |
| 241 |
|
|
deallocate(identCol) |
| 242 |
|
|
end if |
| 243 |
|
|
if (allocated(identCol)) then |
| 244 |
|
|
deallocate(identRow) |
| 245 |
|
|
endif |
| 246 |
|
|
|
| 247 |
|
|
#endif |
| 248 |
|
|
|
| 249 |
|
|
call initForce_Modules(thisStat) |
| 250 |
|
|
if (thisStat /= 0) then |
| 251 |
|
|
status = -1 |
| 252 |
|
|
return |
| 253 |
|
|
endif |
| 254 |
|
|
|
| 255 |
|
|
!! Create neighbor lists |
| 256 |
|
|
call expandList(thisStat) |
| 257 |
|
|
if (thisStat /= 0) then |
| 258 |
|
|
status = -1 |
| 259 |
|
|
return |
| 260 |
|
|
endif |
| 261 |
|
|
|
| 262 |
|
|
isFFinit = .true. |
| 263 |
|
|
|
| 264 |
|
|
|
| 265 |
|
|
end subroutine init_FF |
| 266 |
|
|
|
| 267 |
|
|
|
| 268 |
|
|
|
| 269 |
|
|
|
| 270 |
|
|
subroutine initForce_Modules(thisStat) |
| 271 |
|
|
integer, intent(out) :: thisStat |
| 272 |
|
|
integer :: my_status |
| 273 |
|
|
|
| 274 |
|
|
thisStat = 0 |
| 275 |
|
|
call init_lj_FF(ListHead,my_status) |
| 276 |
|
|
if (my_status /= 0) then |
| 277 |
|
|
thisStat = -1 |
| 278 |
|
|
return |
| 279 |
|
|
end if |
| 280 |
|
|
|
| 281 |
|
|
end subroutine initForce_Modules |
| 282 |
|
|
|
| 283 |
|
|
|
| 284 |
|
|
|
| 285 |
|
|
|
| 286 |
|
|
|
| 287 |
|
|
|
| 288 |
|
|
|
| 289 |
|
|
end module forceGlobals |
