| 1 |
+ |
!! do_Forces.F90 |
| 2 |
+ |
!! module do_Forces |
| 3 |
|
!! Calculates Long Range forces. |
| 4 |
+ |
|
| 5 |
|
!! @author Charles F. Vardeman II |
| 6 |
|
!! @author Matthew Meineke |
| 7 |
< |
!! @version $Id: do_Forces.F90,v 1.2 2003-03-06 16:07:55 mmeineke Exp $, $Date: 2003-03-06 16:07:55 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $ |
| 7 |
> |
!! @version $Id: do_Forces.F90,v 1.11 2003-03-11 23:13:06 gezelter Exp $, $Date: 2003-03-11 23:13:06 $, $Name: not supported by cvs2svn $, $Revision: 1.11 $ |
| 8 |
|
|
| 9 |
|
|
| 10 |
|
|
| 11 |
|
module do_Forces |
| 12 |
|
use simulation |
| 13 |
|
use definitions |
| 14 |
< |
use generic_atypes |
| 14 |
> |
use forceGlobals |
| 15 |
> |
use atype_typedefs |
| 16 |
|
use neighborLists |
| 17 |
+ |
|
| 18 |
|
|
| 19 |
< |
use lj_FF |
| 19 |
> |
use lj |
| 20 |
|
use sticky_FF |
| 21 |
< |
use dp_FF |
| 21 |
> |
use dipole_dipole |
| 22 |
|
use gb_FF |
| 23 |
|
|
| 24 |
|
#ifdef IS_MPI |
| 27 |
|
implicit none |
| 28 |
|
PRIVATE |
| 29 |
|
|
| 30 |
< |
!! Number of lj_atypes in lj_atype_list |
| 26 |
< |
integer, save :: n_atypes = 0 |
| 30 |
> |
public :: do_force_loop |
| 31 |
|
|
| 32 |
< |
!! Global list of lj atypes in simulation |
| 29 |
< |
type (atype), pointer :: ListHead => null() |
| 30 |
< |
type (atype), pointer :: ListTail => null() |
| 32 |
> |
contains |
| 33 |
|
|
| 34 |
+ |
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
| 35 |
+ |
!-------------------------------------------------------------> |
| 36 |
+ |
subroutine do_force_loop(q,A,mu,u_l,f,t,tau,potE,do_pot,FFerror) |
| 37 |
+ |
!! Position array provided by C, dimensioned by getNlocal |
| 38 |
+ |
real ( kind = dp ), dimension(3,getNlocal()) :: q |
| 39 |
+ |
!! Rotation Matrix for each long range particle in simulation. |
| 40 |
+ |
real( kind = dp), dimension(9,getNlocal()) :: A |
| 41 |
+ |
|
| 42 |
+ |
!! Magnitude dipole moment |
| 43 |
+ |
real( kind = dp ), dimension(3,getNlocal()) :: mu |
| 44 |
+ |
!! Unit vectors for dipoles (lab frame) |
| 45 |
+ |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 46 |
+ |
!! Force array provided by C, dimensioned by getNlocal |
| 47 |
+ |
real ( kind = dp ), dimension(3,getNlocal()) :: f |
| 48 |
+ |
!! Torsion array provided by C, dimensioned by getNlocal |
| 49 |
+ |
real( kind = dp ), dimension(3,getNlocal()) :: t |
| 50 |
+ |
|
| 51 |
+ |
!! Stress Tensor |
| 52 |
+ |
real( kind = dp), dimension(9) :: tau |
| 53 |
+ |
|
| 54 |
+ |
real ( kind = dp ) :: potE |
| 55 |
+ |
logical ( kind = 2) :: do_pot |
| 56 |
+ |
integer :: FFerror |
| 57 |
|
|
| 58 |
< |
!! LJ mixing array |
| 59 |
< |
! type (lj_atype), dimension(:,:), pointer :: ljMixed => null() |
| 58 |
> |
#ifdef IS_MPI |
| 59 |
> |
real( kind = DP ) :: pot_local |
| 60 |
> |
#endif |
| 61 |
> |
|
| 62 |
> |
real( kind = DP ) :: pe |
| 63 |
> |
logical :: update_nlist |
| 64 |
> |
|
| 65 |
|
|
| 66 |
+ |
integer :: i, j, jbeg, jend, jnab, idim, jdim, idim2, jdim2, dim, dim2 |
| 67 |
+ |
integer :: nlist |
| 68 |
+ |
integer :: j_start |
| 69 |
+ |
|
| 70 |
+ |
real( kind = DP ) :: r_ij, pot, ftmp, dudr, d2, drdx1, kt1, kt2, kt3, ktmp |
| 71 |
+ |
|
| 72 |
+ |
real( kind = DP ) :: rx_ij, ry_ij, rz_ij, rijsq |
| 73 |
+ |
real( kind = DP ) :: rlistsq, rcutsq, rlist, rcut |
| 74 |
|
|
| 75 |
< |
logical, save :: firstTime = .True. |
| 38 |
< |
|
| 39 |
< |
!! Atype identity pointer lists |
| 75 |
> |
! a rig that need to be fixed. |
| 76 |
|
#ifdef IS_MPI |
| 77 |
< |
!! Row lj_atype pointer list |
| 78 |
< |
type (identPtrList), dimension(:), pointer :: identPtrListRow => null() |
| 43 |
< |
!! Column lj_atype pointer list |
| 44 |
< |
type (identPtrList), dimension(:), pointer :: identPtrListColumn => null() |
| 45 |
< |
#else |
| 46 |
< |
type(identPtrList ), dimension(:), pointer :: identPtrList => null() |
| 77 |
> |
real( kind = dp ) :: pe_local |
| 78 |
> |
integer :: nlocal |
| 79 |
|
#endif |
| 80 |
+ |
integer :: nrow |
| 81 |
+ |
integer :: ncol |
| 82 |
+ |
integer :: natoms |
| 83 |
+ |
integer :: neighborListSize |
| 84 |
+ |
integer :: listerror |
| 85 |
+ |
!! should we calculate the stress tensor |
| 86 |
+ |
logical :: do_stress = .false. |
| 87 |
+ |
FFerror = 0 |
| 88 |
|
|
| 89 |
< |
|
| 90 |
< |
!! Logical has lj force field module been initialized? |
| 91 |
< |
logical, save :: isFFinit = .false. |
| 92 |
< |
|
| 53 |
< |
|
| 54 |
< |
!! Public methods and data |
| 55 |
< |
public :: new_atype |
| 56 |
< |
public :: do_forceLoop |
| 57 |
< |
public :: getLjPot |
| 58 |
< |
public :: init_FF |
| 59 |
< |
|
| 60 |
< |
|
| 61 |
< |
|
| 62 |
< |
|
| 63 |
< |
contains |
| 64 |
< |
|
| 65 |
< |
!! Adds a new lj_atype to the list. |
| 66 |
< |
subroutine new_atype(ident,mass,epsilon,sigma, & |
| 67 |
< |
is_LJ,is_Sticky,is_DP,is_GB,w0,v0,dipoleMoment,status) |
| 68 |
< |
real( kind = dp ), intent(in) :: mass |
| 69 |
< |
real( kind = dp ), intent(in) :: epsilon |
| 70 |
< |
real( kind = dp ), intent(in) :: sigma |
| 71 |
< |
real( kind = dp ), intent(in) :: w0 |
| 72 |
< |
real( kind = dp ), intent(in) :: v0 |
| 73 |
< |
real( kind = dp ), intent(in) :: dipoleMoment |
| 74 |
< |
|
| 75 |
< |
integer, intent(in) :: ident |
| 76 |
< |
integer, intent(out) :: status |
| 77 |
< |
integer, intent(in) :: is_Sticky |
| 78 |
< |
integer, intent(in) :: is_DP |
| 79 |
< |
integer, intent(in) :: is_GB |
| 80 |
< |
integer, intent(in) :: is_LJ |
| 81 |
< |
|
| 82 |
< |
|
| 83 |
< |
type (atype), pointer :: the_new_atype |
| 84 |
< |
integer :: alloc_error |
| 85 |
< |
integer :: atype_counter = 0 |
| 86 |
< |
integer :: alloc_size |
| 87 |
< |
integer :: err_stat |
| 88 |
< |
status = 0 |
| 89 |
< |
|
| 90 |
< |
|
| 91 |
< |
|
| 92 |
< |
! allocate a new atype |
| 93 |
< |
allocate(the_new_atype,stat=alloc_error) |
| 94 |
< |
if (alloc_error /= 0 ) then |
| 95 |
< |
status = -1 |
| 89 |
> |
! Make sure we are properly initialized. |
| 90 |
> |
if (.not. isFFInit) then |
| 91 |
> |
write(default_error,*) "ERROR: lj_FF has not been properly initialized" |
| 92 |
> |
FFerror = -1 |
| 93 |
|
return |
| 94 |
< |
end if |
| 94 |
> |
endif |
| 95 |
> |
#ifdef IS_MPI |
| 96 |
> |
if (.not. isMPISimSet()) then |
| 97 |
> |
write(default_error,*) "ERROR: mpiSimulation has not been properly initialized" |
| 98 |
> |
FFerror = -1 |
| 99 |
> |
return |
| 100 |
> |
endif |
| 101 |
> |
#endif |
| 102 |
> |
|
| 103 |
> |
!! initialize local variables |
| 104 |
> |
natoms = getNlocal() |
| 105 |
> |
call getRcut(rcut,rcut2=rcutsq) |
| 106 |
> |
call getRlist(rlist,rlistsq) |
| 107 |
> |
|
| 108 |
> |
!! See if we need to update neighbor lists |
| 109 |
> |
call check(q, update_nlist) |
| 110 |
> |
|
| 111 |
> |
!--------------WARNING........................... |
| 112 |
> |
! Zero variables, NOTE:::: Forces are zeroed in C |
| 113 |
> |
! Zeroing them here could delete previously computed |
| 114 |
> |
! Forces. |
| 115 |
> |
!------------------------------------------------ |
| 116 |
> |
call zero_module_variables() |
| 117 |
|
|
| 118 |
< |
! assign our new atype information |
| 119 |
< |
the_new_atype%mass = mass |
| 120 |
< |
the_new_atype%epsilon = epsilon |
| 121 |
< |
the_new_atype%sigma = sigma |
| 103 |
< |
the_new_atype%sigma2 = sigma * sigma |
| 104 |
< |
the_new_atype%sigma6 = the_new_atype%sigma2 * the_new_atype%sigma2 & |
| 105 |
< |
* the_new_atype%sigma2 |
| 106 |
< |
the_new_atype%w0 = w0 |
| 107 |
< |
the_new_atype%v0 = v0 |
| 108 |
< |
the_new_atype%dipoleMoment = dipoleMoment |
| 109 |
< |
|
| 118 |
> |
! communicate MPI positions |
| 119 |
> |
#ifdef IS_MPI |
| 120 |
> |
call gather(q,q_Row,plan_row3d) |
| 121 |
> |
call gather(q,q_Col,plan_col3d) |
| 122 |
|
|
| 123 |
< |
! assume that this atype will be successfully added |
| 124 |
< |
the_new_atype%atype_ident = ident |
| 113 |
< |
the_new_atype%atype_number = n_lj_atypes + 1 |
| 123 |
> |
call gather(u_l,u_l_Row,plan_row3d) |
| 124 |
> |
call gather(u_l,u_l_Col,plan_col3d) |
| 125 |
|
|
| 126 |
< |
if ( is_Sticky /= 0 ) the_new_atype%is_Sticky = .true. |
| 127 |
< |
if ( is_GB /= 0 ) the_new_atype%is_GB = .true. |
| 128 |
< |
if ( is_LJ /= 0 ) the_new_atype%is_LJ = .true. |
| 118 |
< |
if ( is_DP /= 0 ) the_new_atype%is_DP = .true. |
| 126 |
> |
call gather(A,A_Row,plan_row_rotation) |
| 127 |
> |
call gather(A,A_Col,plan_col_rotation) |
| 128 |
> |
#endif |
| 129 |
|
|
| 120 |
– |
call add_atype(the_new_atype,ListHead,ListTail,err_stat) |
| 121 |
– |
if (err_stat /= 0 ) then |
| 122 |
– |
status = -1 |
| 123 |
– |
return |
| 124 |
– |
endif |
| 130 |
|
|
| 131 |
< |
n_atypes = n_atypes + 1 |
| 131 |
> |
#ifdef IS_MPI |
| 132 |
> |
|
| 133 |
> |
if (update_nlist) then |
| 134 |
> |
|
| 135 |
> |
! save current configuration, contruct neighbor list, |
| 136 |
> |
! and calculate forces |
| 137 |
> |
call save_neighborList(q) |
| 138 |
> |
|
| 139 |
> |
neighborListSize = getNeighborListSize() |
| 140 |
> |
nlist = 0 |
| 141 |
> |
|
| 142 |
> |
nrow = getNrow(plan_row) |
| 143 |
> |
ncol = getNcol(plan_col) |
| 144 |
> |
nlocal = getNlocal() |
| 145 |
> |
|
| 146 |
> |
do i = 1, nrow |
| 147 |
> |
point(i) = nlist + 1 |
| 148 |
> |
|
| 149 |
> |
inner: do j = 1, ncol |
| 150 |
> |
|
| 151 |
> |
if (check_exclude(i,j)) cycle inner: |
| 152 |
|
|
| 153 |
+ |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 154 |
+ |
|
| 155 |
+ |
if (rijsq < rlistsq) then |
| 156 |
+ |
|
| 157 |
+ |
nlist = nlist + 1 |
| 158 |
+ |
|
| 159 |
+ |
if (nlist > neighborListSize) then |
| 160 |
+ |
call expandList(listerror) |
| 161 |
+ |
if (listerror /= 0) then |
| 162 |
+ |
FFerror = -1 |
| 163 |
+ |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 164 |
+ |
return |
| 165 |
+ |
end if |
| 166 |
+ |
endif |
| 167 |
+ |
|
| 168 |
+ |
list(nlist) = j |
| 169 |
+ |
|
| 170 |
+ |
if (rijsq < rcutsq) then |
| 171 |
+ |
call do_pair(i, j, rijsq, d) |
| 172 |
+ |
endif |
| 173 |
+ |
endif |
| 174 |
+ |
enddo inner |
| 175 |
+ |
enddo |
| 176 |
|
|
| 177 |
< |
end subroutine new_atype |
| 177 |
> |
point(nrow + 1) = nlist + 1 |
| 178 |
> |
|
| 179 |
> |
else !! (update) |
| 180 |
|
|
| 181 |
+ |
! use the list to find the neighbors |
| 182 |
+ |
do i = 1, nrow |
| 183 |
+ |
JBEG = POINT(i) |
| 184 |
+ |
JEND = POINT(i+1) - 1 |
| 185 |
+ |
! check thiat molecule i has neighbors |
| 186 |
+ |
if (jbeg .le. jend) then |
| 187 |
+ |
|
| 188 |
+ |
do jnab = jbeg, jend |
| 189 |
+ |
j = list(jnab) |
| 190 |
|
|
| 191 |
< |
subroutine init_FF(nComponents,ident, status) |
| 192 |
< |
!! Number of components in ident array |
| 134 |
< |
integer, intent(inout) :: nComponents |
| 135 |
< |
!! Array of identities nComponents long corresponding to |
| 136 |
< |
!! ljatype ident. |
| 137 |
< |
integer, dimension(nComponents),intent(inout) :: ident |
| 138 |
< |
!! Result status, success = 0, error = -1 |
| 139 |
< |
integer, intent(out) :: Status |
| 191 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 192 |
> |
call do_pair(i, j, rijsq, d) |
| 193 |
|
|
| 194 |
< |
integer :: alloc_stat |
| 194 |
> |
enddo |
| 195 |
> |
endif |
| 196 |
> |
enddo |
| 197 |
> |
endif |
| 198 |
|
|
| 199 |
< |
integer :: thisStat |
| 144 |
< |
integer :: i |
| 145 |
< |
|
| 146 |
< |
integer :: myNode |
| 147 |
< |
#ifdef IS_MPI |
| 148 |
< |
integer, allocatable, dimension(:) :: identRow |
| 149 |
< |
integer, allocatable, dimension(:) :: identCol |
| 150 |
< |
integer :: nrow |
| 151 |
< |
integer :: ncol |
| 152 |
< |
#endif |
| 153 |
< |
status = 0 |
| 154 |
< |
|
| 155 |
< |
|
| 199 |
> |
#else |
| 200 |
|
|
| 201 |
+ |
if (update_nlist) then |
| 202 |
+ |
|
| 203 |
+ |
! save current configuration, contruct neighbor list, |
| 204 |
+ |
! and calculate forces |
| 205 |
+ |
call save_neighborList(q) |
| 206 |
+ |
|
| 207 |
+ |
neighborListSize = getNeighborListSize() |
| 208 |
+ |
nlist = 0 |
| 209 |
+ |
|
| 210 |
+ |
do i = 1, natoms-1 |
| 211 |
+ |
point(i) = nlist + 1 |
| 212 |
|
|
| 213 |
< |
!! if were're not in MPI, we just update ljatypePtrList |
| 159 |
< |
#ifndef IS_MPI |
| 160 |
< |
call create_IdentPtrlst(ident,ListHead,identPtrList,thisStat) |
| 161 |
< |
if ( thisStat /= 0 ) then |
| 162 |
< |
status = -1 |
| 163 |
< |
return |
| 164 |
< |
endif |
| 213 |
> |
inner: do j = i+1, natoms |
| 214 |
|
|
| 215 |
+ |
if (check_exclude(i,j)) cycle inner: |
| 216 |
+ |
|
| 217 |
+ |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 218 |
+ |
|
| 219 |
+ |
if (rijsq < rlistsq) then |
| 220 |
+ |
|
| 221 |
+ |
nlist = nlist + 1 |
| 222 |
+ |
|
| 223 |
+ |
if (nlist > neighborListSize) then |
| 224 |
+ |
call expandList(listerror) |
| 225 |
+ |
if (listerror /= 0) then |
| 226 |
+ |
FFerror = -1 |
| 227 |
+ |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 228 |
+ |
return |
| 229 |
+ |
end if |
| 230 |
+ |
endif |
| 231 |
+ |
|
| 232 |
+ |
list(nlist) = j |
| 233 |
+ |
|
| 234 |
+ |
if (rijsq < rcutsq) then |
| 235 |
+ |
call do_pair(i, j, rijsq, d) |
| 236 |
+ |
endif |
| 237 |
+ |
endif |
| 238 |
+ |
enddo inner |
| 239 |
+ |
enddo |
| 240 |
+ |
|
| 241 |
+ |
point(natoms) = nlist + 1 |
| 242 |
+ |
|
| 243 |
+ |
else !! (update) |
| 244 |
+ |
|
| 245 |
+ |
! use the list to find the neighbors |
| 246 |
+ |
do i = 1, nrow |
| 247 |
+ |
JBEG = POINT(i) |
| 248 |
+ |
JEND = POINT(i+1) - 1 |
| 249 |
+ |
! check thiat molecule i has neighbors |
| 250 |
+ |
if (jbeg .le. jend) then |
| 251 |
+ |
|
| 252 |
+ |
do jnab = jbeg, jend |
| 253 |
+ |
j = list(jnab) |
| 254 |
+ |
|
| 255 |
+ |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 256 |
+ |
call do_pair(i, j, rijsq, d) |
| 257 |
+ |
|
| 258 |
+ |
enddo |
| 259 |
+ |
endif |
| 260 |
+ |
enddo |
| 261 |
+ |
endif |
| 262 |
|
|
| 263 |
< |
! if were're in MPI, we also have to worry about row and col lists |
| 263 |
> |
#endif |
| 264 |
> |
|
| 265 |
> |
|
| 266 |
> |
#ifdef IS_MPI |
| 267 |
> |
!! distribute all reaction field stuff (or anything for post-pair): |
| 268 |
> |
call scatter(rflRow,rflTemp1,plan_row3d) |
| 269 |
> |
call scatter(rflCol,rflTemp2,plan_col3d) |
| 270 |
> |
do i = 1,nlocal |
| 271 |
> |
rflTemp(1:3,i) = rflTemp1(1:3,i) + rflTemp2(1:3,i) |
| 272 |
> |
end do |
| 273 |
> |
#endif |
| 274 |
> |
|
| 275 |
> |
! This is the post-pair loop: |
| 276 |
> |
#ifdef IS_MPI |
| 277 |
> |
|
| 278 |
> |
if (system_has_postpair_atoms) then |
| 279 |
> |
do i = 1, nlocal |
| 280 |
> |
Atype_i => identPtrListRow(i)%this |
| 281 |
> |
call do_postpair(i, Atype_i) |
| 282 |
> |
enddo |
| 283 |
> |
endif |
| 284 |
> |
|
| 285 |
|
#else |
| 286 |
< |
|
| 287 |
< |
! We can only set up forces if mpiSimulation has been setup. |
| 288 |
< |
if (.not. isMPISimSet()) then |
| 289 |
< |
write(default_error,*) "MPI is not set" |
| 290 |
< |
status = -1 |
| 291 |
< |
return |
| 286 |
> |
|
| 287 |
> |
if (system_has_postpair_atoms) then |
| 288 |
> |
do i = 1, natoms |
| 289 |
> |
Atype_i => identPtr(i)%this |
| 290 |
> |
call do_postpair(i, Atype_i) |
| 291 |
> |
enddo |
| 292 |
|
endif |
| 293 |
< |
nrow = getNrow(plan_row) |
| 294 |
< |
ncol = getNcol(plan_col) |
| 295 |
< |
mynode = getMyNode() |
| 179 |
< |
!! Allocate temperary arrays to hold gather information |
| 180 |
< |
allocate(identRow(nrow),stat=alloc_stat) |
| 181 |
< |
if (alloc_stat /= 0 ) then |
| 182 |
< |
status = -1 |
| 183 |
< |
return |
| 184 |
< |
endif |
| 293 |
> |
|
| 294 |
> |
#endif |
| 295 |
> |
|
| 296 |
|
|
| 297 |
< |
allocate(identCol(ncol),stat=alloc_stat) |
| 298 |
< |
if (alloc_stat /= 0 ) then |
| 188 |
< |
status = -1 |
| 189 |
< |
return |
| 190 |
< |
endif |
| 297 |
> |
#ifdef IS_MPI |
| 298 |
> |
!!distribute forces |
| 299 |
|
|
| 300 |
< |
!! Gather idents into row and column idents |
| 301 |
< |
|
| 302 |
< |
call gather(ident,identRow,plan_row) |
| 303 |
< |
call gather(ident,identCol,plan_col) |
| 300 |
> |
call scatter(f_Row,f,plan_row3d) |
| 301 |
> |
call scatter(f_Col,f_temp,plan_col3d) |
| 302 |
> |
do i = 1,nlocal |
| 303 |
> |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 304 |
> |
end do |
| 305 |
> |
|
| 306 |
> |
if (doTorque()) then |
| 307 |
> |
call scatter(t_Row,t,plan_row3d) |
| 308 |
> |
call scatter(t_Col,t_temp,plan_col3d) |
| 309 |
|
|
| 310 |
< |
|
| 311 |
< |
!! Create row and col pointer lists |
| 312 |
< |
|
| 200 |
< |
call create_IdentPtrlst(identRow,ListHead,identPtrListRow,thisStat) |
| 201 |
< |
if (thisStat /= 0 ) then |
| 202 |
< |
status = -1 |
| 203 |
< |
return |
| 310 |
> |
do i = 1,nlocal |
| 311 |
> |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 312 |
> |
end do |
| 313 |
|
endif |
| 314 |
< |
|
| 315 |
< |
call create_IdentPtrlst(identCol,ListHead,identPtrListColumn,thisStat) |
| 316 |
< |
if (thisStat /= 0 ) then |
| 317 |
< |
status = -1 |
| 318 |
< |
return |
| 314 |
> |
|
| 315 |
> |
if (do_pot) then |
| 316 |
> |
! scatter/gather pot_row into the members of my column |
| 317 |
> |
call scatter(pot_Row, pot_Temp, plan_row) |
| 318 |
> |
|
| 319 |
> |
! scatter/gather pot_local into all other procs |
| 320 |
> |
! add resultant to get total pot |
| 321 |
> |
do i = 1, nlocal |
| 322 |
> |
pot_local = pot_local + pot_Temp(i) |
| 323 |
> |
enddo |
| 324 |
> |
|
| 325 |
> |
pot_Temp = 0.0_DP |
| 326 |
> |
|
| 327 |
> |
call scatter(pot_Col, pot_Temp, plan_col) |
| 328 |
> |
do i = 1, nlocal |
| 329 |
> |
pot_local = pot_local + pot_Temp(i) |
| 330 |
> |
enddo |
| 331 |
> |
|
| 332 |
> |
pot = pot_local |
| 333 |
|
endif |
| 334 |
|
|
| 335 |
< |
!! free temporary ident arrays |
| 336 |
< |
if (allocated(identCol)) then |
| 337 |
< |
deallocate(identCol) |
| 338 |
< |
end if |
| 339 |
< |
if (allocated(identCol)) then |
| 217 |
< |
deallocate(identRow) |
| 335 |
> |
if (doStress()) then |
| 336 |
> |
mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
| 337 |
> |
mpi_comm_world,mpi_err) |
| 338 |
> |
mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
| 339 |
> |
mpi_comm_world,mpi_err) |
| 340 |
|
endif |
| 341 |
|
|
| 342 |
|
#endif |
| 221 |
– |
|
| 222 |
– |
call initForce_Modules(thisStat) |
| 223 |
– |
if (thisStat /= 0) then |
| 224 |
– |
status = -1 |
| 225 |
– |
return |
| 226 |
– |
endif |
| 343 |
|
|
| 344 |
< |
!! Create neighbor lists |
| 345 |
< |
call expandList(thisStat) |
| 346 |
< |
if (thisStat /= 0) then |
| 231 |
< |
status = -1 |
| 232 |
< |
return |
| 344 |
> |
if (doStress()) then |
| 345 |
> |
tau = tau_Temp |
| 346 |
> |
virial = virial_Temp |
| 347 |
|
endif |
| 348 |
|
|
| 349 |
< |
isFFinit = .true. |
| 349 |
> |
end subroutine do_force_loop |
| 350 |
|
|
| 351 |
|
|
| 352 |
< |
end subroutine init_FF |
| 352 |
> |
!! Calculate any pre-force loop components and update nlist if necessary. |
| 353 |
> |
subroutine do_preForce(updateNlist) |
| 354 |
> |
logical, intent(inout) :: updateNlist |
| 355 |
|
|
| 356 |
|
|
| 357 |
|
|
| 358 |
+ |
end subroutine do_preForce |
| 359 |
|
|
| 360 |
< |
subroutine initForce_Modules(thisStat) |
| 361 |
< |
integer, intent(out) :: thisStat |
| 245 |
< |
integer :: my_status |
| 246 |
< |
|
| 247 |
< |
thisStat = 0 |
| 248 |
< |
call init_lj_FF(ListHead,my_status) |
| 249 |
< |
if (my_status /= 0) then |
| 250 |
< |
thisStat = -1 |
| 251 |
< |
return |
| 252 |
< |
end if |
| 360 |
> |
!! Calculate any post force loop components, i.e. reaction field, etc. |
| 361 |
> |
subroutine do_postForce() |
| 362 |
|
|
| 254 |
– |
end subroutine initForce_Modules |
| 363 |
|
|
| 364 |
|
|
| 365 |
+ |
end subroutine do_postForce |
| 366 |
|
|
| 367 |
+ |
subroutine do_pair(i, j, rijsq, d) |
| 368 |
|
|
| 369 |
< |
!! FORCE routine Calculates Lennard Jones forces. |
| 370 |
< |
!-------------------------------------------------------------> |
| 371 |
< |
subroutine do__force_loop(q,A,mu,u_l,f,t,tau,potE,do_pot,FFerror) |
| 372 |
< |
!! Position array provided by C, dimensioned by getNlocal |
| 263 |
< |
real ( kind = dp ), dimension(3,getNlocal()) :: q |
| 264 |
< |
!! Rotation Matrix for each long range particle in simulation. |
| 265 |
< |
real( kind = dp), dimension(9,getNlocal()) :: A |
| 369 |
> |
integer, intent(in) :: i, j |
| 370 |
> |
real ( kind = dp ), intent(in) :: rijsq |
| 371 |
> |
real ( kind = dp ) :: r |
| 372 |
> |
real ( kind = dp ), intent(inout) :: d(3) |
| 373 |
|
|
| 374 |
< |
!! Magnitude dipole moment |
| 268 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: mu |
| 269 |
< |
!! Unit vectors for dipoles (lab frame) |
| 270 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 271 |
< |
!! Force array provided by C, dimensioned by getNlocal |
| 272 |
< |
real ( kind = dp ), dimension(3,getNlocal()) :: f |
| 273 |
< |
!! Torsion array provided by C, dimensioned by getNlocal |
| 274 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: t |
| 275 |
< |
|
| 276 |
< |
!! Stress Tensor |
| 277 |
< |
real( kind = dp), dimension(9) :: tau |
| 278 |
< |
real( kind = dp), dimension(9) :: tauTemp |
| 279 |
< |
real ( kind = dp ) :: potE |
| 280 |
< |
logical ( kind = 2) :: do_pot |
| 281 |
< |
integer :: FFerror |
| 282 |
< |
|
| 374 |
> |
r = sqrt(rijsq) |
| 375 |
|
|
| 376 |
< |
type(atype), pointer :: Atype_i |
| 377 |
< |
type(atype), pointer :: Atype_j |
| 376 |
> |
logical :: is_LJ_i, is_LJ_j |
| 377 |
> |
logical :: is_DP_i, is_DP_j |
| 378 |
> |
logical :: is_Sticky_i, is_Sticky_j |
| 379 |
> |
integer :: me_i, me_j |
| 380 |
|
|
| 381 |
+ |
#ifdef IS_MPI |
| 382 |
|
|
| 383 |
+ |
me_i = atid_row(i) |
| 384 |
+ |
me_j = atid_col(j) |
| 385 |
|
|
| 386 |
+ |
#else |
| 387 |
|
|
| 388 |
< |
|
| 388 |
> |
me_i = atid(i) |
| 389 |
> |
me_j = atid(j) |
| 390 |
|
|
| 391 |
< |
#ifdef IS_MPI |
| 293 |
< |
real( kind = DP ) :: pot_local |
| 391 |
> |
#endif |
| 392 |
|
|
| 393 |
< |
!! Local arrays needed for MPI |
| 394 |
< |
real(kind = dp), dimension(3,getNrow(plan_row)) :: qRow = 0.0_dp |
| 297 |
< |
real(kind = dp), dimension(3,getNcol(plan_col)) :: qCol = 0.0_dp |
| 393 |
> |
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
| 394 |
> |
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
| 395 |
|
|
| 396 |
< |
real(kind = dp), dimension(3,getNrow(plan_row)) :: muRow = 0.0_dp |
| 300 |
< |
real(kind = dp), dimension(3,getNcol(plan_col)) :: muCol = 0.0_dp |
| 396 |
> |
if ( is_LJ_i .and. is_LJ_j ) call do_lj_pair(i, j, d, r, pot, f) |
| 397 |
|
|
| 398 |
< |
real(kind = dp), dimension(3,getNrow(plan_row)) :: u_lRow = 0.0_dp |
| 399 |
< |
real(kind = dp), dimension(3,getNcol(plan_col)) :: u_lCol = 0.0_dp |
| 398 |
> |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
| 399 |
> |
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
| 400 |
|
|
| 401 |
< |
real(kind = dp), dimension(3,getNrow(plan_row)) :: ARow = 0.0_dp |
| 306 |
< |
real(kind = dp), dimension(3,getNcol(plan_col)) :: ACol = 0.0_dp |
| 401 |
> |
if ( is_DP_i .and. is_DP_j ) then |
| 402 |
|
|
| 403 |
< |
|
| 403 |
> |
call do_dipole_pair(i, j, d, r, pot, u_l, f, t) |
| 404 |
|
|
| 405 |
< |
real(kind = dp), dimension(3,getNrow(plan_row)) :: fRow = 0.0_dp |
| 406 |
< |
real(kind = dp), dimension(3,getNcol(plan_col)) :: fCol = 0.0_dp |
| 407 |
< |
real(kind = dp), dimension(3,getNlocal()) :: fMPITemp = 0.0_dp |
| 405 |
> |
if (do_reaction_field) then |
| 406 |
> |
call accumulate_rf(i, j, r_ij) |
| 407 |
> |
endif |
| 408 |
|
|
| 409 |
< |
real(kind = dp), dimension(3,getNrow(plan_row)) :: tRow = 0.0_dp |
| 315 |
< |
real(kind = dp), dimension(3,getNcol(plan_col)) :: tCol = 0.0_dp |
| 316 |
< |
real(kind = dp), dimension(3,getNlocal()) :: tMPITemp = 0.0_dp |
| 409 |
> |
endif |
| 410 |
|
|
| 411 |
+ |
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
| 412 |
+ |
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
| 413 |
|
|
| 414 |
< |
real(kind = dp), dimension(getNrow(plan_row)) :: eRow = 0.0_dp |
| 415 |
< |
real(kind = dp), dimension(getNcol(plan_col)) :: eCol = 0.0_dp |
| 414 |
> |
if ( is_Sticky_i .and. is_Sticky_j ) then |
| 415 |
> |
call do_sticky_pair(i, j, d, r, pot, u_l, f, t) |
| 416 |
> |
endif |
| 417 |
|
|
| 418 |
< |
real(kind = dp), dimension(getNlocal()) :: eTemp = 0.0_dp |
| 418 |
> |
|
| 419 |
> |
end subroutine do_pair |
| 420 |
|
|
| 324 |
– |
#endif |
| 421 |
|
|
| 422 |
+ |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
| 423 |
+ |
|
| 424 |
+ |
real (kind = dp), dimension(3) :: q_i |
| 425 |
+ |
real (kind = dp), dimension(3) :: q_j |
| 426 |
+ |
real ( kind = dp ), intent(out) :: r_sq |
| 427 |
+ |
real( kind = dp ) :: d(3) |
| 428 |
|
|
| 429 |
+ |
d(1:3) = q_i(1:3) - q_j(1:3) |
| 430 |
+ |
|
| 431 |
+ |
! Wrap back into periodic box if necessary |
| 432 |
+ |
if ( isPBC() ) then |
| 433 |
+ |
d(1:3) = d(1:3) - thisSim%box(1:3) * sign(1.0_dp,thisSim%box(1:3)) * & |
| 434 |
+ |
int(abs(d(1:3)/thisSim%box(1:3) + 0.5_dp) |
| 435 |
+ |
endif |
| 436 |
+ |
|
| 437 |
+ |
r_sq = dot_product(d,d) |
| 438 |
+ |
|
| 439 |
+ |
end subroutine get_interatomic_vector |
| 440 |
+ |
|
| 441 |
+ |
subroutine zero_module_variables() |
| 442 |
|
|
| 328 |
– |
real( kind = DP ) :: pe |
| 329 |
– |
logical :: update_nlist |
| 330 |
– |
|
| 331 |
– |
|
| 332 |
– |
integer :: i, j, jbeg, jend, jnab, idim, jdim, idim2, jdim2, dim, dim2 |
| 333 |
– |
integer :: nlist |
| 334 |
– |
integer :: j_start |
| 335 |
– |
integer :: tag_i,tag_j |
| 336 |
– |
real( kind = DP ) :: r, pot, ftmp, dudr, d2, drdx1, kt1, kt2, kt3, ktmp |
| 337 |
– |
real( kind = dp ) :: fx,fy,fz |
| 338 |
– |
real( kind = DP ) :: drdx, drdy, drdz |
| 339 |
– |
real( kind = DP ) :: rxi, ryi, rzi, rxij, ryij, rzij, rijsq |
| 340 |
– |
real( kind = DP ) :: rlistsq, rcutsq,rlist,rcut |
| 341 |
– |
|
| 342 |
– |
real( kind = DP ) :: dielectric = 0.0_dp |
| 343 |
– |
|
| 344 |
– |
! a rig that need to be fixed. |
| 345 |
– |
#ifdef IS_MPI |
| 346 |
– |
logical :: newtons_thrd = .true. |
| 347 |
– |
real( kind = dp ) :: pe_local |
| 348 |
– |
integer :: nlocal |
| 349 |
– |
#endif |
| 350 |
– |
integer :: nrow |
| 351 |
– |
integer :: ncol |
| 352 |
– |
integer :: natoms |
| 353 |
– |
integer :: neighborListSize |
| 354 |
– |
integer :: listerror |
| 355 |
– |
!! should we calculate the stress tensor |
| 356 |
– |
logical :: do_stress = .false. |
| 357 |
– |
|
| 358 |
– |
|
| 359 |
– |
FFerror = 0 |
| 360 |
– |
|
| 361 |
– |
! Make sure we are properly initialized. |
| 362 |
– |
if (.not. isFFInit) then |
| 363 |
– |
write(default_error,*) "ERROR: lj_FF has not been properly initialized" |
| 364 |
– |
FFerror = -1 |
| 365 |
– |
return |
| 366 |
– |
endif |
| 367 |
– |
#ifdef IS_MPI |
| 368 |
– |
if (.not. isMPISimSet()) then |
| 369 |
– |
write(default_error,*) "ERROR: mpiSimulation has not been properly initialized" |
| 370 |
– |
FFerror = -1 |
| 371 |
– |
return |
| 372 |
– |
endif |
| 373 |
– |
#endif |
| 374 |
– |
|
| 375 |
– |
!! initialize local variables |
| 376 |
– |
natoms = getNlocal() |
| 377 |
– |
call getRcut(rcut,rcut2=rcutsq) |
| 378 |
– |
call getRlist(rlist,rlistsq) |
| 379 |
– |
!! Find ensemble |
| 380 |
– |
if (isEnsemble("NPT")) do_stress = .true. |
| 381 |
– |
|
| 443 |
|
#ifndef IS_MPI |
| 383 |
– |
nrow = natoms - 1 |
| 384 |
– |
ncol = natoms |
| 385 |
– |
#else |
| 386 |
– |
nrow = getNrow(plan_row) |
| 387 |
– |
ncol = getNcol(plan_col) |
| 388 |
– |
nlocal = natoms |
| 389 |
– |
j_start = 1 |
| 390 |
– |
#endif |
| 444 |
|
|
| 445 |
+ |
pe = 0.0E0_DP |
| 446 |
+ |
tauTemp = 0.0_dp |
| 447 |
+ |
fTemp = 0.0_dp |
| 448 |
+ |
tTemp = 0.0_dp |
| 449 |
+ |
#else |
| 450 |
+ |
qRow = 0.0_dp |
| 451 |
+ |
qCol = 0.0_dp |
| 452 |
+ |
|
| 453 |
+ |
muRow = 0.0_dp |
| 454 |
+ |
muCol = 0.0_dp |
| 455 |
+ |
|
| 456 |
+ |
u_lRow = 0.0_dp |
| 457 |
+ |
u_lCol = 0.0_dp |
| 458 |
+ |
|
| 459 |
+ |
ARow = 0.0_dp |
| 460 |
+ |
ACol = 0.0_dp |
| 461 |
+ |
|
| 462 |
+ |
fRow = 0.0_dp |
| 463 |
+ |
fCol = 0.0_dp |
| 464 |
+ |
|
| 465 |
|
|
| 466 |
< |
!! See if we need to update neighbor lists |
| 467 |
< |
call check(q,update_nlist) |
| 395 |
< |
! if (firstTime) then |
| 396 |
< |
! update_nlist = .true. |
| 397 |
< |
! firstTime = .false. |
| 398 |
< |
! endif |
| 399 |
< |
|
| 400 |
< |
!--------------WARNING........................... |
| 401 |
< |
! Zero variables, NOTE:::: Forces are zeroed in C |
| 402 |
< |
! Zeroing them here could delete previously computed |
| 403 |
< |
! Forces. |
| 404 |
< |
!------------------------------------------------ |
| 405 |
< |
#ifndef IS_MPI |
| 406 |
< |
! nloops = nloops + 1 |
| 407 |
< |
pe = 0.0E0_DP |
| 466 |
> |
tRow = 0.0_dp |
| 467 |
> |
tCol = 0.0_dp |
| 468 |
|
|
| 469 |
< |
#else |
| 410 |
< |
fRow = 0.0E0_DP |
| 411 |
< |
fCol = 0.0E0_DP |
| 469 |
> |
|
| 470 |
|
|
| 471 |
< |
pe_local = 0.0E0_DP |
| 472 |
< |
|
| 473 |
< |
eRow = 0.0E0_DP |
| 416 |
< |
eCol = 0.0E0_DP |
| 417 |
< |
eTemp = 0.0E0_DP |
| 471 |
> |
eRow = 0.0_dp |
| 472 |
> |
eCol = 0.0_dp |
| 473 |
> |
eTemp = 0.0_dp |
| 474 |
|
#endif |
| 475 |
|
|
| 476 |
< |
! communicate MPI positions |
| 421 |
< |
#ifdef IS_MPI |
| 422 |
< |
call gather(q,qRow,plan_row3d) |
| 423 |
< |
call gather(q,qCol,plan_col3d) |
| 476 |
> |
end subroutine zero_module_variables |
| 477 |
|
|
| 425 |
– |
call gather(mu,muRow,plan_row3d) |
| 426 |
– |
call gather(mu,muCol,plan_col3d) |
| 478 |
|
|
| 479 |
< |
call gather(u_l,u_lRow,plan_row3d) |
| 480 |
< |
call gather(u_l,u_lCol,plan_col3d) |
| 479 |
> |
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
| 480 |
> |
!! We don't want 2 processors doing the same i j pair twice. |
| 481 |
> |
!! Also checks to see if i and j are the same particle. |
| 482 |
> |
function checkExcludes(atom1,atom2) result(do_cycle) |
| 483 |
> |
!--------------- Arguments-------------------------- |
| 484 |
> |
! Index i |
| 485 |
> |
integer,intent(in) :: atom1 |
| 486 |
> |
! Index j |
| 487 |
> |
integer,intent(in), optional :: atom2 |
| 488 |
> |
! Result do_cycle |
| 489 |
> |
logical :: do_cycle |
| 490 |
> |
!--------------- Local variables-------------------- |
| 491 |
> |
integer :: tag_i |
| 492 |
> |
integer :: tag_j |
| 493 |
> |
integer :: i |
| 494 |
> |
!--------------- END DECLARATIONS------------------ |
| 495 |
> |
do_cycle = .false. |
| 496 |
|
|
| 431 |
– |
call gather(A,ARow,plan_row_rotation) |
| 432 |
– |
call gather(A,ACol,plan_col_rotation) |
| 433 |
– |
|
| 434 |
– |
#endif |
| 435 |
– |
|
| 436 |
– |
|
| 437 |
– |
if (update_nlist) then |
| 438 |
– |
|
| 439 |
– |
! save current configuration, contruct neighbor list, |
| 440 |
– |
! and calculate forces |
| 441 |
– |
call save_neighborList(q) |
| 442 |
– |
|
| 443 |
– |
neighborListSize = getNeighborListSize() |
| 444 |
– |
nlist = 0 |
| 445 |
– |
|
| 446 |
– |
|
| 447 |
– |
|
| 448 |
– |
do i = 1, nrow |
| 449 |
– |
point(i) = nlist + 1 |
| 497 |
|
#ifdef IS_MPI |
| 498 |
< |
ljAtype_i => identPtrListRow(i)%this |
| 452 |
< |
tag_i = tagRow(i) |
| 453 |
< |
rxi = qRow(1,i) |
| 454 |
< |
ryi = qRow(2,i) |
| 455 |
< |
rzi = qRow(3,i) |
| 498 |
> |
tag_i = tagRow(atom1) |
| 499 |
|
#else |
| 500 |
< |
ljAtype_i => identPtrList(i)%this |
| 458 |
< |
j_start = i + 1 |
| 459 |
< |
rxi = q(1,i) |
| 460 |
< |
ryi = q(2,i) |
| 461 |
< |
rzi = q(3,i) |
| 500 |
> |
tag_i = tag(atom1) |
| 501 |
|
#endif |
| 502 |
|
|
| 503 |
< |
inner: do j = j_start, ncol |
| 504 |
< |
#ifdef IS_MPI |
| 505 |
< |
! Assign identity pointers and tags |
| 506 |
< |
ljAtype_j => identPtrListColumn(j)%this |
| 507 |
< |
tag_j = tagColumn(j) |
| 508 |
< |
if (newtons_thrd) then |
| 509 |
< |
if (tag_i <= tag_j) then |
| 510 |
< |
if (mod(tag_i + tag_j,2) == 0) cycle inner |
| 511 |
< |
else |
| 512 |
< |
if (mod(tag_i + tag_j,2) == 1) cycle inner |
| 474 |
< |
endif |
| 475 |
< |
endif |
| 476 |
< |
|
| 477 |
< |
rxij = wrap(rxi - qCol(1,j), 1) |
| 478 |
< |
ryij = wrap(ryi - qCol(2,j), 2) |
| 479 |
< |
rzij = wrap(rzi - qCol(3,j), 3) |
| 480 |
< |
#else |
| 481 |
< |
ljAtype_j => identPtrList(j)%this |
| 482 |
< |
rxij = wrap(rxi - q(1,j), 1) |
| 483 |
< |
ryij = wrap(ryi - q(2,j), 2) |
| 484 |
< |
rzij = wrap(rzi - q(3,j), 3) |
| 485 |
< |
|
| 486 |
< |
#endif |
| 487 |
< |
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
| 503 |
> |
!! Check global excludes first |
| 504 |
> |
if (.not. present(atom2)) then |
| 505 |
> |
do i = 1,nGlobalExcludes |
| 506 |
> |
if (excludeGlobal(i) == tag_i) then |
| 507 |
> |
do_cycle = .true. |
| 508 |
> |
return |
| 509 |
> |
end if |
| 510 |
> |
end do |
| 511 |
> |
return !! return after checking globals |
| 512 |
> |
end if |
| 513 |
|
|
| 514 |
< |
#ifdef IS_MPI |
| 515 |
< |
if (rijsq <= rlistsq .AND. & |
| 491 |
< |
tag_j /= tag_i) then |
| 492 |
< |
#else |
| 493 |
< |
|
| 494 |
< |
if (rijsq < rlistsq) then |
| 495 |
< |
#endif |
| 496 |
< |
|
| 497 |
< |
nlist = nlist + 1 |
| 498 |
< |
if (nlist > neighborListSize) then |
| 499 |
< |
call expandList(listerror) |
| 500 |
< |
if (listerror /= 0) then |
| 501 |
< |
FFerror = -1 |
| 502 |
< |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 503 |
< |
return |
| 504 |
< |
end if |
| 505 |
< |
endif |
| 506 |
< |
list(nlist) = j |
| 514 |
> |
!! we return if j not present here. |
| 515 |
> |
tag_j = tagColumn(j) |
| 516 |
|
|
| 508 |
– |
|
| 509 |
– |
if (rijsq < rcutsq) then |
| 510 |
– |
|
| 511 |
– |
r = dsqrt(rijsq) |
| 512 |
– |
|
| 513 |
– |
call getLJPot(r,pot,dudr,ljAtype_i,ljAtype_j) |
| 514 |
– |
|
| 515 |
– |
#ifdef IS_MPI |
| 516 |
– |
eRow(i) = eRow(i) + pot*0.5 |
| 517 |
– |
eCol(i) = eCol(i) + pot*0.5 |
| 518 |
– |
#else |
| 519 |
– |
pe = pe + pot |
| 520 |
– |
#endif |
| 521 |
– |
|
| 522 |
– |
drdx = -rxij / r |
| 523 |
– |
drdy = -ryij / r |
| 524 |
– |
drdz = -rzij / r |
| 525 |
– |
|
| 526 |
– |
fx = dudr * drdx |
| 527 |
– |
fy = dudr * drdy |
| 528 |
– |
fz = dudr * drdz |
| 529 |
– |
|
| 530 |
– |
#ifdef IS_MPI |
| 531 |
– |
fCol(1,j) = fCol(1,j) - fx |
| 532 |
– |
fCol(2,j) = fCol(2,j) - fy |
| 533 |
– |
fCol(3,j) = fCol(3,j) - fz |
| 534 |
– |
|
| 535 |
– |
fRow(1,j) = fRow(1,j) + fx |
| 536 |
– |
fRow(2,j) = fRow(2,j) + fy |
| 537 |
– |
fRow(3,j) = fRow(3,j) + fz |
| 538 |
– |
#else |
| 539 |
– |
f(1,j) = f(1,j) - fx |
| 540 |
– |
f(2,j) = f(2,j) - fy |
| 541 |
– |
f(3,j) = f(3,j) - fz |
| 542 |
– |
f(1,i) = f(1,i) + fx |
| 543 |
– |
f(2,i) = f(2,i) + fy |
| 544 |
– |
f(3,i) = f(3,i) + fz |
| 545 |
– |
#endif |
| 546 |
– |
|
| 547 |
– |
if (do_stress) then |
| 548 |
– |
tauTemp(1) = tauTemp(1) + fx * rxij |
| 549 |
– |
tauTemp(2) = tauTemp(2) + fx * ryij |
| 550 |
– |
tauTemp(3) = tauTemp(3) + fx * rzij |
| 551 |
– |
tauTemp(4) = tauTemp(4) + fy * rxij |
| 552 |
– |
tauTemp(5) = tauTemp(5) + fy * ryij |
| 553 |
– |
tauTemp(6) = tauTemp(6) + fy * rzij |
| 554 |
– |
tauTemp(7) = tauTemp(7) + fz * rxij |
| 555 |
– |
tauTemp(8) = tauTemp(8) + fz * ryij |
| 556 |
– |
tauTemp(9) = tauTemp(9) + fz * rzij |
| 557 |
– |
endif |
| 558 |
– |
endif |
| 559 |
– |
enddo inner |
| 560 |
– |
enddo |
| 561 |
– |
|
| 562 |
– |
#ifdef IS_MPI |
| 563 |
– |
point(nrow + 1) = nlist + 1 |
| 564 |
– |
#else |
| 565 |
– |
point(natoms) = nlist + 1 |
| 566 |
– |
#endif |
| 567 |
– |
|
| 568 |
– |
else |
| 569 |
– |
|
| 570 |
– |
! use the list to find the neighbors |
| 571 |
– |
do i = 1, nrow |
| 572 |
– |
JBEG = POINT(i) |
| 573 |
– |
JEND = POINT(i+1) - 1 |
| 574 |
– |
! check thiat molecule i has neighbors |
| 575 |
– |
if (jbeg .le. jend) then |
| 576 |
– |
#ifdef IS_MPI |
| 577 |
– |
ljAtype_i => identPtrListRow(i)%this |
| 578 |
– |
rxi = qRow(1,i) |
| 579 |
– |
ryi = qRow(2,i) |
| 580 |
– |
rzi = qRow(3,i) |
| 581 |
– |
#else |
| 582 |
– |
ljAtype_i => identPtrList(i)%this |
| 583 |
– |
rxi = q(1,i) |
| 584 |
– |
ryi = q(2,i) |
| 585 |
– |
rzi = q(3,i) |
| 586 |
– |
#endif |
| 587 |
– |
do jnab = jbeg, jend |
| 588 |
– |
j = list(jnab) |
| 589 |
– |
#ifdef IS_MPI |
| 590 |
– |
ljAtype_j = identPtrListColumn(j)%this |
| 591 |
– |
rxij = wrap(rxi - qCol(1,j), 1) |
| 592 |
– |
ryij = wrap(ryi - qCol(2,j), 2) |
| 593 |
– |
rzij = wrap(rzi - qCol(3,j), 3) |
| 594 |
– |
#else |
| 595 |
– |
ljAtype_j = identPtrList(j)%this |
| 596 |
– |
rxij = wrap(rxi - q(1,j), 1) |
| 597 |
– |
ryij = wrap(ryi - q(2,j), 2) |
| 598 |
– |
rzij = wrap(rzi - q(3,j), 3) |
| 599 |
– |
#endif |
| 600 |
– |
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
| 601 |
– |
|
| 602 |
– |
if (rijsq < rcutsq) then |
| 603 |
– |
|
| 604 |
– |
r = dsqrt(rijsq) |
| 605 |
– |
|
| 606 |
– |
call getLJPot(r,pot,dudr,ljAtype_i,ljAtype_j) |
| 607 |
– |
#ifdef IS_MPI |
| 608 |
– |
eRow(i) = eRow(i) + pot*0.5 |
| 609 |
– |
eCol(i) = eCol(i) + pot*0.5 |
| 610 |
– |
#else |
| 611 |
– |
pe = pe + pot |
| 612 |
– |
#endif |
| 613 |
– |
|
| 614 |
– |
drdx = -rxij / r |
| 615 |
– |
drdy = -ryij / r |
| 616 |
– |
drdz = -rzij / r |
| 617 |
– |
|
| 618 |
– |
fx = dudr * drdx |
| 619 |
– |
fy = dudr * drdy |
| 620 |
– |
fz = dudr * drdz |
| 621 |
– |
|
| 622 |
– |
#ifdef IS_MPI |
| 623 |
– |
fCol(1,j) = fCol(1,j) - fx |
| 624 |
– |
fCol(2,j) = fCol(2,j) - fy |
| 625 |
– |
fCol(3,j) = fCol(3,j) - fz |
| 626 |
– |
|
| 627 |
– |
fRow(1,j) = fRow(1,j) + fx |
| 628 |
– |
fRow(2,j) = fRow(2,j) + fy |
| 629 |
– |
fRow(3,j) = fRow(3,j) + fz |
| 630 |
– |
#else |
| 631 |
– |
f(1,j) = f(1,j) - fx |
| 632 |
– |
f(2,j) = f(2,j) - fy |
| 633 |
– |
f(3,j) = f(3,j) - fz |
| 634 |
– |
f(1,i) = f(1,i) + fx |
| 635 |
– |
f(2,i) = f(2,i) + fy |
| 636 |
– |
f(3,i) = f(3,i) + fz |
| 637 |
– |
#endif |
| 638 |
– |
|
| 639 |
– |
if (do_stress) then |
| 640 |
– |
tauTemp(1) = tauTemp(1) + fx * rxij |
| 641 |
– |
tauTemp(2) = tauTemp(2) + fx * ryij |
| 642 |
– |
tauTemp(3) = tauTemp(3) + fx * rzij |
| 643 |
– |
tauTemp(4) = tauTemp(4) + fy * rxij |
| 644 |
– |
tauTemp(5) = tauTemp(5) + fy * ryij |
| 645 |
– |
tauTemp(6) = tauTemp(6) + fy * rzij |
| 646 |
– |
tauTemp(7) = tauTemp(7) + fz * rxij |
| 647 |
– |
tauTemp(8) = tauTemp(8) + fz * ryij |
| 648 |
– |
tauTemp(9) = tauTemp(9) + fz * rzij |
| 649 |
– |
endif |
| 650 |
– |
|
| 651 |
– |
|
| 652 |
– |
endif |
| 653 |
– |
enddo |
| 654 |
– |
endif |
| 655 |
– |
enddo |
| 656 |
– |
endif |
| 517 |
|
|
| 518 |
|
|
| 519 |
+ |
if (tag_i == tag_j) then |
| 520 |
+ |
do_cycle = .true. |
| 521 |
+ |
return |
| 522 |
+ |
end if |
| 523 |
|
|
| 524 |
< |
#ifdef IS_MPI |
| 525 |
< |
!!distribute forces |
| 524 |
> |
if (tag_i < tag_j) then |
| 525 |
> |
if (mod(tag_i + tag_j,2) == 0) do_cycle = .true. |
| 526 |
> |
return |
| 527 |
> |
else |
| 528 |
> |
if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
| 529 |
> |
endif |
| 530 |
|
|
| 663 |
– |
call scatter(fRow,f,plan_row3d) |
| 664 |
– |
call scatter(fCol,fMPITemp,plan_col3d) |
| 531 |
|
|
| 666 |
– |
do i = 1,nlocal |
| 667 |
– |
f(1:3,i) = f(1:3,i) + fMPITemp(1:3,i) |
| 668 |
– |
end do |
| 532 |
|
|
| 533 |
< |
|
| 534 |
< |
call scatter(tRow,t,plan_row3d) |
| 535 |
< |
call scatter(tCol,tMPITemp,plan_col3d) |
| 536 |
< |
|
| 537 |
< |
do i = 1,nlocal |
| 675 |
< |
t(1:3,i) = t(1:3,i) + tMPITemp(1:3,i) |
| 533 |
> |
do i = 1, nLocalExcludes |
| 534 |
> |
if (tag_i = excludes(1,i) .and. excludes(2,i) < 0) then |
| 535 |
> |
do_cycle = .true. |
| 536 |
> |
return |
| 537 |
> |
end if |
| 538 |
|
end do |
| 677 |
– |
|
| 678 |
– |
|
| 679 |
– |
if (do_pot) then |
| 680 |
– |
! scatter/gather pot_row into the members of my column |
| 681 |
– |
call scatter(eRow,eTemp,plan_row) |
| 539 |
|
|
| 683 |
– |
! scatter/gather pot_local into all other procs |
| 684 |
– |
! add resultant to get total pot |
| 685 |
– |
do i = 1, nlocal |
| 686 |
– |
pe_local = pe_local + eTemp(i) |
| 687 |
– |
enddo |
| 688 |
– |
if (newtons_thrd) then |
| 689 |
– |
eTemp = 0.0E0_DP |
| 690 |
– |
call scatter(eCol,eTemp,plan_col) |
| 691 |
– |
do i = 1, nlocal |
| 692 |
– |
pe_local = pe_local + eTemp(i) |
| 693 |
– |
enddo |
| 694 |
– |
endif |
| 695 |
– |
pe = pe_local |
| 696 |
– |
endif |
| 540 |
|
|
| 541 |
< |
#endif |
| 541 |
> |
end function checkExcludes |
| 542 |
|
|
| 700 |
– |
potE = pe |
| 543 |
|
|
| 702 |
– |
|
| 703 |
– |
if (do_stress) then |
| 704 |
– |
#ifdef IS_MPI |
| 705 |
– |
mpi_allreduce = (tau,tauTemp,9,mpi_double_precision,mpi_sum, & |
| 706 |
– |
mpi_comm_world,mpi_err) |
| 707 |
– |
#else |
| 708 |
– |
tau = tauTemp |
| 709 |
– |
#endif |
| 710 |
– |
endif |
| 711 |
– |
|
| 712 |
– |
|
| 713 |
– |
end subroutine do_force_loop |
| 714 |
– |
|
| 715 |
– |
|
| 716 |
– |
|
| 544 |
|
end module do_Forces |
