| 1 |
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!! Calculates Long Range forces Lennard-Jones interactions. |
| 2 |
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!! Corresponds to the force field defined in lj_FF.cpp |
| 3 |
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!! @author Charles F. Vardeman II |
| 4 |
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!! @author Matthew Meineke |
| 5 |
+ |
!! @version $Id: lj_FF.F90,v 1.10 2003-01-24 21:36:52 chuckv Exp $, $Date: 2003-01-24 21:36:52 $, $Name: not supported by cvs2svn $, $Revision: 1.10 $ |
| 6 |
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| 7 |
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| 8 |
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| 9 |
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module lj_ff |
| 10 |
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use simulation |
| 11 |
< |
use definitions, ONLY : dp, ndim |
| 11 |
> |
use definitions |
| 12 |
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#ifdef IS_MPI |
| 13 |
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use mpiSimulation |
| 14 |
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#endif |
| 21 |
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!! Starting Size for ljMixed Array |
| 22 |
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integer, parameter :: ljMixed_blocksize = 10 |
| 23 |
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|
| 24 |
+ |
!! Basic atom type for a Lennard-Jones Atom. |
| 25 |
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type, public :: lj_atype |
| 26 |
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private |
| 27 |
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sequence |
| 32 |
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!! Mass of Particle |
| 33 |
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real ( kind = dp ) :: mass = 0.0_dp |
| 34 |
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!! Lennard-Jones epslon |
| 35 |
< |
real ( kind = dp ) :: epslon = 0.0_dp |
| 35 |
> |
real ( kind = dp ) :: epsilon = 0.0_dp |
| 36 |
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!! Lennard-Jones Sigma |
| 37 |
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real ( kind = dp ) :: sigma = 0.0_dp |
| 38 |
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!! Lennard-Jones Sigma Squared |
| 44 |
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end type lj_atype |
| 45 |
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|
| 46 |
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!! Pointer type for atype ident array |
| 47 |
< |
type :: lj_atypePtr |
| 47 |
> |
type, public :: lj_atypePtr |
| 48 |
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type (lj_atype), pointer :: this => null() |
| 49 |
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end type lj_atypePtr |
| 50 |
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|
| 51 |
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!! Global list of lj atypes in simulation |
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type (lj_atype), pointer :: lj_atype_list => null() |
| 53 |
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!! LJ mixing array |
| 54 |
< |
type (lj_atype), dimension(:,:), allocatable, pointer :: ljMixed =>null() |
| 54 |
> |
type (lj_atype), dimension(:,:), pointer :: ljMixed => null() |
| 55 |
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!! identity pointer list for force loop. |
| 56 |
< |
type (lj_atypePtr), dimension(:), allocatable :: identPtrList |
| 56 |
> |
type (lj_atypePtr), dimension(:), pointer :: identPtrList => null() |
| 57 |
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|
| 58 |
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|
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!! Neighbor list and commom arrays |
| 60 |
+ |
!! This should eventally get moved to a neighbor list type |
| 61 |
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integer, allocatable, dimension(:) :: point |
| 62 |
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integer, allocatable, dimension(:) :: list |
| 63 |
+ |
integer, parameter :: listMultiplier = 80 |
| 64 |
+ |
integer :: nListAllocs = 0 |
| 65 |
+ |
integer, parameter :: maxListAllocs = 5 |
| 66 |
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|
| 67 |
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#ifdef IS_MPI |
| 68 |
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! Universal routines: All types of force calculations will need these arrays |
| 69 |
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! Arrays specific to a type of force calculation should be declared in that module. |
| 70 |
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!! Row position array. |
| 71 |
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real( kind = dp ), allocatable, dimension(:,:) :: qRow |
| 72 |
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!! Column position array. |
| 73 |
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real( kind = dp ), allocatable, dimension(:,:) :: qColumn |
| 74 |
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|
| 75 |
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!! Row Force array. |
| 76 |
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real( kind = dp ), allocatable, dimension(:,:) :: fRow |
| 77 |
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!! Column Force Array. |
| 78 |
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real( kind = dp ), allocatable, dimension(:,:) :: fColumn |
| 62 |
– |
#endif |
| 79 |
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|
| 80 |
+ |
!! Row potential energy array |
| 81 |
+ |
real( kind = dp ), allocatable, dimension(:) :: eRow |
| 82 |
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!! Column potential energy array |
| 83 |
+ |
real( kind = dp ), allocatable, dimension(:) :: eColumn |
| 84 |
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|
| 85 |
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|
| 86 |
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!! Row lj_atype pointer list |
| 87 |
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type (lj_atypePtr), dimension(:), pointer :: identPtrListRow => null() |
| 88 |
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!! Column lj_atype pointer list |
| 89 |
+ |
type (lj_atypePtr), dimension(:), pointer :: identPtrListColumn => null() |
| 90 |
+ |
#endif |
| 91 |
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|
| 92 |
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|
| 93 |
+ |
!! Logical has lj force field module been initialized? |
| 94 |
+ |
logical, save :: isljFFinit = .false. |
| 95 |
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|
| 96 |
+ |
|
| 97 |
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!! Public methods and data |
| 98 |
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public :: new_lj_atype |
| 99 |
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public :: do_lj_ff |
| 100 |
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public :: getLjPot |
| 101 |
< |
|
| 101 |
> |
public :: init_ljFF |
| 102 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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contains |
| 107 |
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|
| 108 |
< |
subroutine new_lj_atype(ident,mass,epslon,sigma,status) |
| 108 |
> |
subroutine new_lj_atype(ident,mass,epsilon,sigma,status) |
| 109 |
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real( kind = dp ), intent(in) :: mass |
| 110 |
< |
real( kind = dp ), intent(in) :: epslon |
| 110 |
> |
real( kind = dp ), intent(in) :: epsilon |
| 111 |
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real( kind = dp ), intent(in) :: sigma |
| 112 |
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integer, intent(in) :: ident |
| 113 |
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integer, intent(out) :: status |
| 115 |
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type (lj_atype), pointer :: this_lj_atype |
| 116 |
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type (lj_atype), pointer :: lj_atype_ptr |
| 117 |
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|
| 118 |
< |
type (lj_atype), allocatable, dimension(:,:), pointer :: thisMix |
| 119 |
< |
type (lj_atype), allocatable, dimension(:,:), pointer :: oldMix |
| 118 |
> |
type (lj_atype), dimension(:,:), pointer :: thisMix |
| 119 |
> |
type (lj_atype), dimension(:,:), pointer :: oldMix |
| 120 |
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integer :: alloc_error |
| 121 |
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integer :: atype_counter = 0 |
| 122 |
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integer :: alloc_size |
| 133 |
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end if |
| 134 |
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|
| 135 |
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! assign our new lj_atype information |
| 136 |
< |
this_lj_atype%mass = mass |
| 137 |
< |
this_lj_atype%epslon = epslon |
| 138 |
< |
this_lj_atype%sigma = sigma |
| 139 |
< |
this_lj_atype%sigma2 = sigma * sigma |
| 140 |
< |
this_lj_atype%sigma6 = this_lj_atype%sigma2 * this_lj_atype%sigma2 & |
| 136 |
> |
this_lj_atype%mass = mass |
| 137 |
> |
this_lj_atype%epsilon = epsilon |
| 138 |
> |
this_lj_atype%sigma = sigma |
| 139 |
> |
this_lj_atype%sigma2 = sigma * sigma |
| 140 |
> |
this_lj_atype%sigma6 = this_lj_atype%sigma2 * this_lj_atype%sigma2 & |
| 141 |
|
* this_lj_atype%sigma2 |
| 142 |
|
! assume that this atype will be successfully added |
| 143 |
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this_lj_atype%atype_ident = ident |
| 144 |
< |
this_lj_atype%number = n_lj_atypes + 1 |
| 144 |
> |
this_lj_atype%atype_number = n_lj_atypes + 1 |
| 145 |
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|
| 146 |
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|
| 147 |
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! First time through allocate a array of size ljMixed_blocksize |
| 155 |
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! If we have outgrown ljMixed_blocksize, allocate a new matrix twice the size and |
| 156 |
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! point ljMix at the new matrix. |
| 157 |
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else if( (n_lj_atypes + 1) > size(ljMixed)) then |
| 158 |
< |
alloc_size = 2*size(ljMix) |
| 158 |
> |
alloc_size = 2*size(ljMixed) |
| 159 |
|
allocate(thisMix(alloc_size,alloc_size)) |
| 160 |
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if (alloc_error /= 0 ) then |
| 161 |
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status = -1 |
| 178 |
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! Find bottom of atype master list |
| 179 |
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! if lj_atype_list is null then we are at the top of the list. |
| 180 |
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if (.not. associated(lj_atype_list)) then |
| 153 |
– |
lj_atype_ptr => this_lj_atype |
| 154 |
– |
atype_counter = 1 |
| 181 |
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|
| 182 |
+ |
write(*,*) "Associating lists for first time" |
| 183 |
+ |
|
| 184 |
+ |
|
| 185 |
+ |
this_lj_atype%atype_number = 1 |
| 186 |
+ |
|
| 187 |
+ |
ljMixed(n_lj_atypes,n_lj_atypes)%sigma = this_lj_atype%sigma |
| 188 |
+ |
|
| 189 |
+ |
ljMixed(n_lj_atypes,n_lj_atypes)%sigma2 = ljMixed(n_lj_atypes,n_lj_atypes)%sigma & |
| 190 |
+ |
* ljMixed(n_lj_atypes,n_lj_atypes)%sigma |
| 191 |
+ |
|
| 192 |
+ |
ljMixed(n_lj_atypes,n_lj_atypes)%sigma6 = ljMixed(n_lj_atypes,n_lj_atypes)%sigma2 & |
| 193 |
+ |
* ljMixed(n_lj_atypes,n_lj_atypes)%sigma2 & |
| 194 |
+ |
* ljMixed(n_lj_atypes,n_lj_atypes)%sigma2 |
| 195 |
+ |
|
| 196 |
+ |
ljMixed(n_lj_atypes,n_lj_atypes)%epsilon = this_lj_atype%epsilon |
| 197 |
+ |
|
| 198 |
+ |
lj_atype_list => this_lj_atype |
| 199 |
+ |
|
| 200 |
+ |
write(*,*) "lj_atype_list first time through -- ident", lj_atype_list%atype_ident |
| 201 |
|
else ! we need to find the bottom of the list to insert new atype |
| 202 |
< |
lj_atype_ptr => lj_atype_list%next |
| 202 |
> |
write(*,*) "Second time through" |
| 203 |
> |
lj_atype_ptr => lj_atype_list |
| 204 |
> |
write(*,*) "lj_atype_ptr to next" |
| 205 |
|
atype_counter = 1 |
| 206 |
|
find_end: do |
| 207 |
< |
if (.not. associated(lj_atype_ptr%next)) then |
| 208 |
< |
exit find_end |
| 209 |
< |
end if |
| 207 |
> |
if (.not. associated(lj_atype_ptr)) exit find_end |
| 208 |
> |
|
| 209 |
> |
write(*,*) "Inside find_end-this ident", lj_atype_ptr%atype_ident |
| 210 |
|
! Set up mixing for new atype and current atype in list |
| 211 |
< |
ljMix(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma = & |
| 211 |
> |
ljMixed(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma = & |
| 212 |
|
calcLJMix("sigma",this_lj_atype%sigma, & |
| 213 |
< |
lj_atype_prt%sigma) |
| 213 |
> |
lj_atype_ptr%sigma) |
| 214 |
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|
| 215 |
< |
ljMix(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma2 = & |
| 216 |
< |
ljMix(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma & |
| 217 |
< |
* ljMix(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma |
| 215 |
> |
ljMixed(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma2 = & |
| 216 |
> |
ljMixed(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma & |
| 217 |
> |
* ljMixed(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma |
| 218 |
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|
| 219 |
< |
ljMix(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma6 = & |
| 220 |
< |
ljMix(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma2 & |
| 221 |
< |
* ljMix(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma2 & |
| 222 |
< |
* ljMix(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma2 |
| 219 |
> |
ljMixed(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma6 = & |
| 220 |
> |
ljMixed(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma2 & |
| 221 |
> |
* ljMixed(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma2 & |
| 222 |
> |
* ljMixed(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma2 |
| 223 |
|
|
| 224 |
< |
ljMix(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%epslon = & |
| 225 |
< |
calcLJMix("epslon",this_lj_atype%epslon, & |
| 226 |
< |
lj_atype_prt%epslon) |
| 224 |
> |
ljMixed(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%epsilon = & |
| 225 |
> |
calcLJMix("epsilon",this_lj_atype%epsilon, & |
| 226 |
> |
lj_atype_ptr%epsilon) |
| 227 |
|
|
| 228 |
|
! Advance to next pointer |
| 229 |
< |
lj_atype_ptr => lj_atype_ptr%next |
| 230 |
< |
atype_counter = atype_counter + 1 |
| 184 |
< |
|
| 229 |
> |
lj_atype_ptr => lj_atype_ptr%next |
| 230 |
> |
atype_counter = atype_counter + 1 |
| 231 |
|
end do find_end |
| 232 |
+ |
|
| 233 |
+ |
lj_atype_ptr => this_lj_atype |
| 234 |
+ |
write(*,*) "just added: ", lj_atype_ptr%atype_ident |
| 235 |
|
end if |
| 236 |
|
|
| 237 |
< |
|
| 189 |
< |
|
| 237 |
> |
write(*,*) "lj_atype_list now contains.." |
| 238 |
|
|
| 239 |
+ |
lj_atype_ptr => lj_atype_list |
| 240 |
+ |
do while (associated(lj_atype_ptr)) |
| 241 |
+ |
write(*,*) "lj_atype_list contains ident", lj_atype_ptr%atype_ident |
| 242 |
+ |
lj_atype_ptr => lj_atype_ptr%next |
| 243 |
+ |
end do |
| 244 |
+ |
|
| 245 |
|
! Insert new atype at end of list |
| 246 |
< |
lj_atype_ptr => this_lj_atype |
| 246 |
> |
|
| 247 |
|
! Increment number of atypes |
| 248 |
|
|
| 249 |
|
n_lj_atypes = n_lj_atypes + 1 |
| 250 |
|
|
| 251 |
|
! Set up self mixing |
| 252 |
|
|
| 199 |
– |
ljMix(n_lj_atypes,n_lj_atypes)%sigma = this_lj_atype%sigma |
| 200 |
– |
|
| 201 |
– |
ljMix(n_lj_atypes,n_lj_atypes)%sigma2 = ljMix(n_lj_atypes,n_lj_atypes)%sigma & |
| 202 |
– |
* ljMix(n_lj_atypes,n_lj_atypes)%sigma |
| 203 |
– |
|
| 204 |
– |
ljMix(n_lj_atypes,n_lj_atypes)%sigma6 = ljMix(n_lj_atypes,n_lj_atypes)%sigma2 & |
| 205 |
– |
* ljMix(n_lj_atypes,n_lj_atypes)%sigma2 & |
| 206 |
– |
* ljMix(n_lj_atypes,n_lj_atypes)%sigma2 |
| 207 |
– |
|
| 208 |
– |
ljMix(n_lj_atypes,n_lj_atypes)%epslon = this_lj_atype%epslon |
| 209 |
– |
|
| 210 |
– |
|
| 253 |
|
end subroutine new_lj_atype |
| 254 |
|
|
| 255 |
|
|
| 256 |
< |
subroutine init_ljFF() |
| 256 |
> |
subroutine init_ljFF(nComponents,ident, status) |
| 257 |
> |
!! Number of components in ident array |
| 258 |
> |
integer, intent(inout) :: nComponents |
| 259 |
> |
!! Array of identities nComponents long corresponding to |
| 260 |
> |
!! ljatype ident. |
| 261 |
> |
integer, dimension(nComponents),intent(inout) :: ident |
| 262 |
> |
!! Result status, success = 0, error = -1 |
| 263 |
> |
integer, intent(out) :: Status |
| 264 |
|
|
| 265 |
+ |
integer :: alloc_stat |
| 266 |
|
|
| 267 |
+ |
integer :: thisStat |
| 268 |
+ |
integer :: i |
| 269 |
|
#ifdef IS_MPI |
| 270 |
+ |
integer, allocatable, dimension(:) :: identRow |
| 271 |
+ |
integer, allocatable, dimension(:) :: identCol |
| 272 |
+ |
integer :: nrow |
| 273 |
+ |
integer :: ncol |
| 274 |
+ |
integer :: alloc_stat |
| 275 |
+ |
#endif |
| 276 |
+ |
status = 0 |
| 277 |
|
|
| 278 |
+ |
write(*,*) "Initializing ljFF" |
| 279 |
+ |
!! if were're not in MPI, we just update ljatypePtrList |
| 280 |
+ |
#ifndef IS_MPI |
| 281 |
+ |
call new_ljatypePtrList(nComponents,ident,identPtrList,thisStat) |
| 282 |
+ |
if ( thisStat /= 0 ) then |
| 283 |
+ |
status = -1 |
| 284 |
+ |
return |
| 285 |
+ |
endif |
| 286 |
+ |
write(*,*) "component pointer list initialized" |
| 287 |
+ |
!! Allocate pointer lists |
| 288 |
+ |
allocate(point(nComponents),stat=alloc_stat) |
| 289 |
+ |
if (alloc_stat /=0) then |
| 290 |
+ |
status = -1 |
| 291 |
+ |
return |
| 292 |
+ |
endif |
| 293 |
+ |
|
| 294 |
+ |
allocate(list(nComponents*listMultiplier),stat=alloc_stat) |
| 295 |
+ |
if (alloc_stat /=0) then |
| 296 |
+ |
status = -1 |
| 297 |
+ |
return |
| 298 |
+ |
endif |
| 299 |
|
|
| 300 |
+ |
! if were're in MPI, we also have to worry about row and col lists |
| 301 |
+ |
#else |
| 302 |
+ |
! We can only set up forces if mpiSimulation has been setup. |
| 303 |
+ |
if (.not. isMPISimSet()) then |
| 304 |
+ |
status = -1 |
| 305 |
+ |
return |
| 306 |
+ |
endif |
| 307 |
+ |
nrow = getNrow() |
| 308 |
+ |
ncol = getNcol() |
| 309 |
+ |
!! Allocate temperary arrays to hold gather information |
| 310 |
+ |
allocate(identRow(nrow),stat=alloc_stat) |
| 311 |
+ |
if (alloc_stat /= 0 ) then |
| 312 |
+ |
status = -1 |
| 313 |
+ |
return |
| 314 |
+ |
endif |
| 315 |
|
|
| 316 |
+ |
allocate(identCol(ncol),stat=alloc_stat) |
| 317 |
+ |
if (alloc_stat /= 0 ) then |
| 318 |
+ |
status = -1 |
| 319 |
+ |
return |
| 320 |
+ |
endif |
| 321 |
+ |
!! Gather idents into row and column idents |
| 322 |
+ |
call gather(ident,identRow,plan_row) |
| 323 |
+ |
call gather(ident,identCol,plan_col) |
| 324 |
+ |
|
| 325 |
+ |
!! Create row and col pointer lists |
| 326 |
+ |
call new_ljatypePtrList(nrow,identRow,identPtrListRow,thisStat) |
| 327 |
+ |
if (thisStat /= 0 ) then |
| 328 |
+ |
status = -1 |
| 329 |
+ |
return |
| 330 |
+ |
endif |
| 331 |
+ |
|
| 332 |
+ |
call new_ljatypePtrList(ncol,identCol,identPtrListCol,thisStat) |
| 333 |
+ |
if (thisStat /= 0 ) then |
| 334 |
+ |
status = -1 |
| 335 |
+ |
return |
| 336 |
+ |
endif |
| 337 |
+ |
|
| 338 |
+ |
!! free temporary ident arrays |
| 339 |
+ |
deallocate(identCol) |
| 340 |
+ |
deallocate(identRow) |
| 341 |
+ |
|
| 342 |
+ |
!! Allocate Simulation arrays |
| 343 |
+ |
!! NOTE: This bit of code should be fixed, it can cause large |
| 344 |
+ |
!! memory fragmentation if call repeatedly |
| 345 |
+ |
|
| 346 |
+ |
if (.not.allocated(qRow)) then |
| 347 |
+ |
allocate(qRow(3,nrow),stat=alloc_stat) |
| 348 |
+ |
if (alloc_stat /= 0 ) then |
| 349 |
+ |
status = -1 |
| 350 |
+ |
return |
| 351 |
+ |
endif |
| 352 |
+ |
else |
| 353 |
+ |
deallocate(qrow) |
| 354 |
+ |
allocate(qRow(3,nrow),stat=alloc_stat) |
| 355 |
+ |
if (alloc_stat /= 0 ) then |
| 356 |
+ |
status = -1 |
| 357 |
+ |
return |
| 358 |
+ |
endif |
| 359 |
+ |
endif |
| 360 |
+ |
|
| 361 |
+ |
if (.not.allocated(3,qCol)) then |
| 362 |
+ |
allocate(qCol(ncol),stat=alloc_stat) |
| 363 |
+ |
if (alloc_stat /= 0 ) then |
| 364 |
+ |
status = -1 |
| 365 |
+ |
return |
| 366 |
+ |
endif |
| 367 |
+ |
else |
| 368 |
+ |
deallocate(qCol) |
| 369 |
+ |
allocate(qCol(3,ncol),stat=alloc_stat) |
| 370 |
+ |
if (alloc_stat /= 0 ) then |
| 371 |
+ |
status = -1 |
| 372 |
+ |
return |
| 373 |
+ |
endif |
| 374 |
+ |
endif |
| 375 |
+ |
|
| 376 |
+ |
if (.not.allocated(fRow)) then |
| 377 |
+ |
allocate(fRow(3,nrow),stat=alloc_stat) |
| 378 |
+ |
if (alloc_stat /= 0 ) then |
| 379 |
+ |
status = -1 |
| 380 |
+ |
return |
| 381 |
+ |
endif |
| 382 |
+ |
else |
| 383 |
+ |
deallocate(fRow) |
| 384 |
+ |
allocate(fRow(3,nrow),stat=alloc_stat) |
| 385 |
+ |
if (alloc_stat /= 0 ) then |
| 386 |
+ |
status = -1 |
| 387 |
+ |
return |
| 388 |
+ |
endif |
| 389 |
+ |
endif |
| 390 |
+ |
|
| 391 |
+ |
if (.not.allocated(fCol)) then |
| 392 |
+ |
allocate(fCol(3,ncol),stat=alloc_stat) |
| 393 |
+ |
if (alloc_stat /= 0 ) then |
| 394 |
+ |
status = -1 |
| 395 |
+ |
return |
| 396 |
+ |
endif |
| 397 |
+ |
else |
| 398 |
+ |
deallocate(fCol) |
| 399 |
+ |
allocate(fCol(3,ncol),stat=alloc_stat) |
| 400 |
+ |
if (alloc_stat /= 0 ) then |
| 401 |
+ |
status = -1 |
| 402 |
+ |
return |
| 403 |
+ |
endif |
| 404 |
+ |
endif |
| 405 |
+ |
|
| 406 |
+ |
if (.not.allocated(eRow)) then |
| 407 |
+ |
allocate(eRow(nrow),stat=alloc_stat) |
| 408 |
+ |
if (alloc_stat /= 0 ) then |
| 409 |
+ |
status = -1 |
| 410 |
+ |
return |
| 411 |
+ |
endif |
| 412 |
+ |
else |
| 413 |
+ |
deallocate(eRow) |
| 414 |
+ |
allocate(eRow(nrow),stat=alloc_stat) |
| 415 |
+ |
if (alloc_stat /= 0 ) then |
| 416 |
+ |
status = -1 |
| 417 |
+ |
return |
| 418 |
+ |
endif |
| 419 |
+ |
endif |
| 420 |
+ |
|
| 421 |
+ |
if (.not.allocated(eCol)) then |
| 422 |
+ |
allocate(eCol(ncol),stat=alloc_stat) |
| 423 |
+ |
if (alloc_stat /= 0 ) then |
| 424 |
+ |
status = -1 |
| 425 |
+ |
return |
| 426 |
+ |
endif |
| 427 |
+ |
else |
| 428 |
+ |
deallocate(eCol) |
| 429 |
+ |
allocate(eCol(ncol),stat=alloc_stat) |
| 430 |
+ |
if (alloc_stat /= 0 ) then |
| 431 |
+ |
status = -1 |
| 432 |
+ |
return |
| 433 |
+ |
endif |
| 434 |
+ |
endif |
| 435 |
+ |
|
| 436 |
+ |
if (.not.allocated(eTemp)) then |
| 437 |
+ |
allocate(eTemp(nComponents),stat=alloc_stat) |
| 438 |
+ |
if (alloc_stat /= 0 ) then |
| 439 |
+ |
status = -1 |
| 440 |
+ |
return |
| 441 |
+ |
endif |
| 442 |
+ |
else |
| 443 |
+ |
deallocate(eTemp) |
| 444 |
+ |
allocate(eTemp(nComponets),stat=alloc_stat) |
| 445 |
+ |
if (alloc_stat /= 0 ) then |
| 446 |
+ |
status = -1 |
| 447 |
+ |
return |
| 448 |
+ |
endif |
| 449 |
+ |
endif |
| 450 |
+ |
|
| 451 |
+ |
|
| 452 |
+ |
!! Allocate neighbor lists for mpi simulations. |
| 453 |
+ |
if (.not. allocated(point)) then |
| 454 |
+ |
allocate(point(nrow),stat=alloc_stat) |
| 455 |
+ |
if (alloc_stat /=0) then |
| 456 |
+ |
status = -1 |
| 457 |
+ |
return |
| 458 |
+ |
endif |
| 459 |
+ |
|
| 460 |
+ |
allocate(list(ncol*listMultiplier),stat=alloc_stat) |
| 461 |
+ |
if (alloc_stat /=0) then |
| 462 |
+ |
status = -1 |
| 463 |
+ |
return |
| 464 |
+ |
endif |
| 465 |
+ |
else |
| 466 |
+ |
deallocate(list) |
| 467 |
+ |
deallocate(point) |
| 468 |
+ |
allocate(point(nrow),stat=alloc_stat) |
| 469 |
+ |
if (alloc_stat /=0) then |
| 470 |
+ |
status = -1 |
| 471 |
+ |
return |
| 472 |
+ |
endif |
| 473 |
+ |
|
| 474 |
+ |
allocate(list(ncol*listMultiplier),stat=alloc_stat) |
| 475 |
+ |
if (alloc_stat /=0) then |
| 476 |
+ |
status = -1 |
| 477 |
+ |
return |
| 478 |
+ |
endif |
| 479 |
+ |
endif |
| 480 |
+ |
|
| 481 |
|
#endif |
| 482 |
+ |
|
| 483 |
+ |
|
| 484 |
+ |
do i = 1, nComponents |
| 485 |
+ |
write(*,*) "Ident pointer list ident: ", identPtrList(i)%this%atype_ident |
| 486 |
+ |
end do |
| 487 |
|
|
| 488 |
+ |
isljFFinit = .true. |
| 489 |
+ |
|
| 490 |
|
end subroutine init_ljFF |
| 491 |
|
|
| 492 |
+ |
|
| 493 |
+ |
|
| 494 |
+ |
|
| 495 |
+ |
|
| 496 |
|
!! Takes an ident array and creates an atype pointer list |
| 497 |
|
!! based on those identities |
| 498 |
|
subroutine new_ljatypePtrList(mysize,ident,PtrList,status) |
| 499 |
|
integer, intent(in) :: mysize |
| 500 |
< |
integer, intent(in) :: ident |
| 500 |
> |
integer,dimension(:), intent(in) :: ident |
| 501 |
|
integer, optional :: status |
| 502 |
< |
type(lj_atypePtr), dimension(:) :: PtrList |
| 502 |
> |
type(lj_atypePtr), dimension(:), pointer :: PtrList |
| 503 |
|
|
| 504 |
|
integer :: thisIdent |
| 505 |
|
integer :: i |
| 508 |
|
|
| 509 |
|
if (present(status)) status = 0 |
| 510 |
|
|
| 511 |
+ |
write(*,*) "Creating new ljatypePtrList...." |
| 512 |
|
! First time through, allocate list |
| 513 |
< |
if (.not.(allocated)) then |
| 513 |
> |
if (.not.associated(PtrList)) then |
| 514 |
> |
write(*,*) "allocating pointer list...." |
| 515 |
|
allocate(PtrList(mysize)) |
| 516 |
|
else |
| 517 |
|
! We want to creat a new ident list so free old list |
| 518 |
< |
deallocate(PrtList) |
| 518 |
> |
deallocate(PtrList) |
| 519 |
|
allocate(PtrList(mysize)) |
| 520 |
|
endif |
| 521 |
|
|
| 522 |
|
! Match pointer list |
| 523 |
+ |
write(*,*) "Doing ident search" |
| 524 |
|
do i = 1, mysize |
| 525 |
|
thisIdent = ident(i) |
| 526 |
+ |
write(*,*) "Calling getLJatype for ident ", thisIdent |
| 527 |
|
call getLJatype(thisIdent,tmpPtr) |
| 528 |
|
|
| 529 |
|
if (.not. associated(tmpPtr)) then |
| 530 |
+ |
write(*,*) "tmpptr was not associated" |
| 531 |
|
status = -1 |
| 532 |
|
return |
| 533 |
|
endif |
| 541 |
|
!! returns a null pointer if error |
| 542 |
|
subroutine getLJatype(ident,ljAtypePtr) |
| 543 |
|
integer, intent(in) :: ident |
| 544 |
< |
type (lj_atype), intent(out),pointer :: ljAtypePtr => null() |
| 269 |
< |
|
| 544 |
> |
type (lj_atype), pointer :: ljAtypePtr |
| 545 |
|
type (lj_atype), pointer :: tmplj_atype_ptr => null() |
| 546 |
|
|
| 547 |
+ |
write(*,*) "Finding ljAtype for ident ", ident |
| 548 |
+ |
ljAtypePtr => null() |
| 549 |
+ |
|
| 550 |
|
if(.not. associated(lj_atype_list)) return |
| 551 |
|
|
| 552 |
|
! Point at head of list. |
| 553 |
+ |
write(*,*) "Searching at head of list" |
| 554 |
|
tmplj_atype_ptr => lj_atype_list |
| 555 |
|
find_ident: do |
| 556 |
|
if (.not.associated(tmplj_atype_ptr)) then |
| 557 |
+ |
write(*,*) "Find_ident, pointer not associated" |
| 558 |
|
exit find_ident |
| 559 |
< |
else if( lj_atype_ptr%atype_ident == ident) |
| 559 |
> |
else if( tmplj_atype_ptr%atype_ident == ident) then |
| 560 |
|
ljAtypePtr => tmplj_atype_ptr |
| 561 |
|
exit find_ident |
| 562 |
|
endif |
| 563 |
|
tmplj_atype_ptr => tmplj_atype_ptr%next |
| 564 |
|
end do find_ident |
| 565 |
|
|
| 566 |
+ |
|
| 567 |
+ |
|
| 568 |
+ |
|
| 569 |
|
end subroutine getLJatype |
| 570 |
|
|
| 571 |
|
|
| 572 |
< |
! FORCE routine |
| 572 |
> |
!! FORCE routine Calculates Lennard Jones forces. |
| 573 |
|
!-------------------------------------------------------------> |
| 574 |
|
subroutine do_lj_ff(q,f,potE,do_pot) |
| 575 |
< |
real ( kind = dp ), dimension(ndim,) :: q |
| 576 |
< |
real ( kind = dp ), dimension(ndim,nLRparticles) :: f |
| 575 |
> |
!! Position array provided by C, dimensioned by getNlocal |
| 576 |
> |
real ( kind = dp ), dimension(3,getNlocal()) :: q |
| 577 |
> |
!! Force array provided by C, dimensioned by getNlocal |
| 578 |
> |
real ( kind = dp ), dimension(3,getNlocal()) :: f |
| 579 |
|
real ( kind = dp ) :: potE |
| 580 |
+ |
logical ( kind = 2) :: do_pot |
| 581 |
+ |
|
| 582 |
+ |
type(lj_atype), pointer :: ljAtype_i |
| 583 |
+ |
type(lj_atype), pointer :: ljAtype_j |
| 584 |
|
|
| 585 |
|
#ifdef MPI |
| 586 |
< |
real( kind = DP ), dimension(3,ncol) :: efr |
| 586 |
> |
real( kind = DP ), dimension(3,getNcol()) :: efr |
| 587 |
|
real( kind = DP ) :: pot_local |
| 588 |
|
#else |
| 589 |
< |
! real( kind = DP ), dimension(3,natoms) :: efr |
| 589 |
> |
real( kind = DP ), dimension(3,getNlocal()) :: efr |
| 590 |
|
#endif |
| 591 |
|
|
| 592 |
|
real( kind = DP ) :: pe |
| 593 |
< |
logical, :: update_nlist |
| 305 |
< |
logical :: do_pot |
| 593 |
> |
logical :: update_nlist |
| 594 |
|
|
| 595 |
+ |
|
| 596 |
|
integer :: i, j, jbeg, jend, jnab, idim, jdim, idim2, jdim2, dim, dim2 |
| 597 |
|
integer :: nlist |
| 598 |
|
integer :: j_start |
| 599 |
|
integer :: tag_i,tag_j |
| 600 |
|
real( kind = DP ) :: r, pot, ftmp, dudr, d2, drdx1, kt1, kt2, kt3, ktmp |
| 601 |
|
real( kind = DP ) :: rxi, ryi, rzi, rxij, ryij, rzij, rijsq |
| 602 |
+ |
real( kind = DP ) :: rlistsq, rcutsq,rlist,rcut |
| 603 |
|
|
| 604 |
+ |
! a rig that need to be fixed. |
| 605 |
+ |
#ifdef IS_MPI |
| 606 |
+ |
logical :: newtons_thrd = .true. |
| 607 |
+ |
real( kind = dp ) :: pe_local |
| 608 |
+ |
integer :: nlocal |
| 609 |
+ |
#endif |
| 610 |
|
integer :: nrow |
| 611 |
|
integer :: ncol |
| 612 |
+ |
integer :: natoms |
| 613 |
|
|
| 614 |
+ |
! Make sure we are properly initialized. |
| 615 |
+ |
if (.not. isljFFInit) then |
| 616 |
+ |
write(default_error,*) "ERROR: lj_FF has not been properly initialized" |
| 617 |
+ |
return |
| 618 |
+ |
endif |
| 619 |
+ |
#ifdef IS_MPI |
| 620 |
+ |
if (.not. isMPISimSet()) then |
| 621 |
+ |
write(default_error,*) "ERROR: mpiSimulation has not been properly initialized" |
| 622 |
+ |
return |
| 623 |
+ |
endif |
| 624 |
+ |
#endif |
| 625 |
|
|
| 626 |
< |
|
| 626 |
> |
!! initialize local variables |
| 627 |
> |
natoms = getNlocal() |
| 628 |
> |
call getRcut(rcut,rcut2=rcutsq) |
| 629 |
> |
call getRlist(rlist,rlistsq) |
| 630 |
|
#ifndef IS_MPI |
| 631 |
|
nrow = natoms - 1 |
| 632 |
|
ncol = natoms |
| 633 |
|
#else |
| 634 |
+ |
nrow = getNrow(plan_row) |
| 635 |
+ |
ncol = getNcol(plan_col) |
| 636 |
+ |
nlocal = natoms |
| 637 |
|
j_start = 1 |
| 638 |
|
#endif |
| 639 |
|
|
| 640 |
< |
call check(update_nlist) |
| 640 |
> |
|
| 641 |
> |
!! See if we need to update neighbor lists |
| 642 |
> |
call check(q,update_nlist) |
| 643 |
|
|
| 644 |
< |
do_pot = .false. |
| 645 |
< |
if (present(pe)) do_pot = .true. |
| 646 |
< |
|
| 644 |
> |
!--------------WARNING........................... |
| 645 |
> |
! Zero variables, NOTE:::: Forces are zeroed in C |
| 646 |
> |
! Zeroing them here could delete previously computed |
| 647 |
> |
! Forces. |
| 648 |
> |
!------------------------------------------------ |
| 649 |
|
#ifndef IS_MPI |
| 650 |
< |
nloops = nloops + 1 |
| 651 |
< |
pot = 0.0E0_DP |
| 652 |
< |
f = 0.0E0_DP |
| 335 |
< |
e = 0.0E0_DP |
| 650 |
> |
! nloops = nloops + 1 |
| 651 |
> |
pe = 0.0E0_DP |
| 652 |
> |
|
| 653 |
|
#else |
| 654 |
|
f_row = 0.0E0_DP |
| 655 |
|
f_col = 0.0E0_DP |
| 656 |
|
|
| 657 |
< |
pot_local = 0.0E0_DP |
| 657 |
> |
pe_local = 0.0E0_DP |
| 658 |
|
|
| 659 |
< |
e_row = 0.0E0_DP |
| 660 |
< |
e_col = 0.0E0_DP |
| 661 |
< |
e_tmp = 0.0E0_DP |
| 659 |
> |
eRow = 0.0E0_DP |
| 660 |
> |
eCol = 0.0E0_DP |
| 661 |
> |
eTemp = 0.0E0_DP |
| 662 |
|
#endif |
| 663 |
|
efr = 0.0E0_DP |
| 664 |
|
|
| 665 |
|
! communicate MPI positions |
| 666 |
|
#ifdef MPI |
| 667 |
< |
call gather(q,q_row,plan_row3) |
| 668 |
< |
call gather(q,q_col,plan_col3) |
| 667 |
> |
call gather(q,qRow,plan_row3) |
| 668 |
> |
call gather(q,qCol,plan_col3) |
| 669 |
|
#endif |
| 670 |
|
|
| 354 |
– |
#ifndef MPI |
| 671 |
|
|
| 356 |
– |
#endif |
| 357 |
– |
|
| 672 |
|
if (update_nlist) then |
| 673 |
|
|
| 674 |
|
! save current configuration, contruct neighbor list, |
| 675 |
|
! and calculate forces |
| 676 |
< |
call save_nlist() |
| 676 |
> |
call save_nlist(q) |
| 677 |
|
|
| 678 |
|
nlist = 0 |
| 679 |
|
|
| 682 |
|
do i = 1, nrow |
| 683 |
|
point(i) = nlist + 1 |
| 684 |
|
#ifdef MPI |
| 685 |
< |
tag_i = tag_row(i) |
| 686 |
< |
rxi = q_row(1,i) |
| 687 |
< |
ryi = q_row(2,i) |
| 688 |
< |
rzi = q_row(3,i) |
| 685 |
> |
ljAtype_i => identPtrListRow(i)%this |
| 686 |
> |
tag_i = tagRow(i) |
| 687 |
> |
rxi = qRow(1,i) |
| 688 |
> |
ryi = qRow(2,i) |
| 689 |
> |
rzi = qRow(3,i) |
| 690 |
|
#else |
| 691 |
+ |
ljAtype_i => identPtrList(i)%this |
| 692 |
|
j_start = i + 1 |
| 693 |
|
rxi = q(1,i) |
| 694 |
|
ryi = q(2,i) |
| 697 |
|
|
| 698 |
|
inner: do j = j_start, ncol |
| 699 |
|
#ifdef MPI |
| 700 |
< |
tag_j = tag_col(j) |
| 700 |
> |
! Assign identity pointers and tags |
| 701 |
> |
ljAtype_j => identPtrListColumn(j)%this |
| 702 |
> |
tag_j = tagCol(j) |
| 703 |
|
if (newtons_thrd) then |
| 704 |
|
if (tag_i <= tag_j) then |
| 705 |
|
if (mod(tag_i + tag_j,2) == 0) cycle inner |
| 708 |
|
endif |
| 709 |
|
endif |
| 710 |
|
|
| 711 |
< |
rxij = wrap(rxi - q_col(1,j), 1) |
| 712 |
< |
ryij = wrap(ryi - q_col(2,j), 2) |
| 713 |
< |
rzij = wrap(rzi - q_col(3,j), 3) |
| 711 |
> |
rxij = wrap(rxi - qCol(1,j), 1) |
| 712 |
> |
ryij = wrap(ryi - qCol(2,j), 2) |
| 713 |
> |
rzij = wrap(rzi - qCol(3,j), 3) |
| 714 |
|
#else |
| 715 |
< |
|
| 715 |
> |
ljAtype_j => identPtrList(j)%this |
| 716 |
|
rxij = wrap(rxi - q(1,j), 1) |
| 717 |
|
ryij = wrap(ryi - q(2,j), 2) |
| 718 |
|
rzij = wrap(rzi - q(3,j), 3) |
| 721 |
|
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
| 722 |
|
|
| 723 |
|
#ifdef MPI |
| 724 |
< |
if (rijsq <= rlstsq .AND. & |
| 724 |
> |
if (rijsq <= rlistsq .AND. & |
| 725 |
|
tag_j /= tag_i) then |
| 726 |
|
#else |
| 727 |
< |
if (rijsq < rlstsq) then |
| 727 |
> |
if (rijsq < rlistsq) then |
| 728 |
|
#endif |
| 729 |
|
|
| 730 |
|
nlist = nlist + 1 |
| 731 |
|
if (nlist > size(list)) then |
| 732 |
< |
call info("FORCE_LJ","error size list smaller then nlist") |
| 733 |
< |
write(msg,*) "nlist size(list)", nlist, size(list) |
| 416 |
< |
call info("FORCE_LJ",msg) |
| 417 |
< |
#ifdef MPI |
| 418 |
< |
call mpi_abort(MPI_COMM_WORLD,mpi_err) |
| 419 |
< |
#endif |
| 420 |
< |
stop |
| 732 |
> |
!! "Change how nlist size is done" |
| 733 |
> |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size" |
| 734 |
|
endif |
| 735 |
|
list(nlist) = j |
| 736 |
|
|
| 739 |
|
|
| 740 |
|
r = dsqrt(rijsq) |
| 741 |
|
|
| 742 |
< |
call LJ_mix(r,pot,dudr,d2,i,j) |
| 742 |
> |
call getLJPot(r,pot,dudr,ljAtype_i,ljAtype_j) |
| 743 |
|
|
| 744 |
|
#ifdef MPI |
| 745 |
< |
e_row(i) = e_row(i) + pot*0.5 |
| 746 |
< |
e_col(i) = e_col(i) + pot*0.5 |
| 745 |
> |
eRow(i) = eRow(i) + pot*0.5 |
| 746 |
> |
eCol(i) = eCol(i) + pot*0.5 |
| 747 |
|
#else |
| 748 |
|
pe = pe + pot |
| 749 |
|
#endif |
| 760 |
|
|
| 761 |
|
|
| 762 |
|
#ifdef MPI |
| 763 |
< |
f_col(dim,j) = f_col(dim,j) - ftmp |
| 764 |
< |
f_row(dim,i) = f_row(dim,i) + ftmp |
| 763 |
> |
fCol(dim,j) = fCol(dim,j) - ftmp |
| 764 |
> |
fRow(dim,i) = fRow(dim,i) + ftmp |
| 765 |
|
#else |
| 766 |
|
|
| 767 |
|
f(dim,j) = f(dim,j) - ftmp |
| 789 |
|
! check thiat molecule i has neighbors |
| 790 |
|
if (jbeg .le. jend) then |
| 791 |
|
#ifdef MPI |
| 792 |
< |
rxi = q_row(1,i) |
| 793 |
< |
ryi = q_row(2,i) |
| 794 |
< |
rzi = q_row(3,i) |
| 792 |
> |
ljAtype_i => identPtrListRow(i)%this |
| 793 |
> |
rxi = qRow(1,i) |
| 794 |
> |
ryi = qRow(2,i) |
| 795 |
> |
rzi = qRow(3,i) |
| 796 |
|
#else |
| 797 |
+ |
ljAtype_i => identPtrList(i)%this |
| 798 |
|
rxi = q(1,i) |
| 799 |
|
ryi = q(2,i) |
| 800 |
|
rzi = q(3,i) |
| 802 |
|
do jnab = jbeg, jend |
| 803 |
|
j = list(jnab) |
| 804 |
|
#ifdef MPI |
| 805 |
< |
rxij = wrap(rxi - q_col(1,j), 1) |
| 806 |
< |
ryij = wrap(ryi - q_col(2,j), 2) |
| 807 |
< |
rzij = wrap(rzi - q_col(3,j), 3) |
| 805 |
> |
ljAtype_j = identPtrListColumn(j)%this |
| 806 |
> |
rxij = wrap(rxi - q_col(1,j), 1) |
| 807 |
> |
ryij = wrap(ryi - q_col(2,j), 2) |
| 808 |
> |
rzij = wrap(rzi - q_col(3,j), 3) |
| 809 |
|
#else |
| 810 |
< |
rxij = wrap(rxi - q(1,j), 1) |
| 811 |
< |
ryij = wrap(ryi - q(2,j), 2) |
| 812 |
< |
rzij = wrap(rzi - q(3,j), 3) |
| 810 |
> |
ljAtype_j = identPtrList(j)%this |
| 811 |
> |
rxij = wrap(rxi - q(1,j), 1) |
| 812 |
> |
ryij = wrap(ryi - q(2,j), 2) |
| 813 |
> |
rzij = wrap(rzi - q(3,j), 3) |
| 814 |
|
#endif |
| 815 |
|
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
| 816 |
|
|
| 818 |
|
|
| 819 |
|
r = dsqrt(rijsq) |
| 820 |
|
|
| 821 |
< |
call LJ_mix(r,pot,dudr,d2,i,j) |
| 821 |
> |
call getLJPot(r,pot,dudr,ljAtype_i,ljAtype_j) |
| 822 |
|
#ifdef MPI |
| 823 |
< |
e_row(i) = e_row(i) + pot*0.5 |
| 824 |
< |
e_col(i) = e_col(i) + pot*0.5 |
| 823 |
> |
eRow(i) = eRow(i) + pot*0.5 |
| 824 |
> |
eCol(i) = eCol(i) + pot*0.5 |
| 825 |
|
#else |
| 826 |
< |
if (do_pot) pe = pe + pot |
| 826 |
> |
pe = pe + pot |
| 827 |
|
#endif |
| 828 |
|
|
| 829 |
|
|
| 836 |
|
drdx1 = efr(dim,j) / r |
| 837 |
|
ftmp = dudr * drdx1 |
| 838 |
|
#ifdef MPI |
| 839 |
< |
f_col(dim,j) = f_col(dim,j) - ftmp |
| 840 |
< |
f_row(dim,i) = f_row(dim,i) + ftmp |
| 839 |
> |
fCol(dim,j) = fCol(dim,j) - ftmp |
| 840 |
> |
fRow(dim,i) = fRow(dim,i) + ftmp |
| 841 |
|
#else |
| 842 |
|
f(dim,j) = f(dim,j) - ftmp |
| 843 |
|
f(dim,i) = f(dim,i) + ftmp |
| 853 |
|
|
| 854 |
|
#ifdef MPI |
| 855 |
|
!!distribute forces |
| 856 |
< |
call scatter(f_row,f,plan_row3) |
| 856 |
> |
call scatter(fRow,f,plan_row3) |
| 857 |
|
|
| 858 |
< |
call scatter(f_col,f_tmp,plan_col3) |
| 858 |
> |
call scatter(fCol,f_tmp,plan_col3) |
| 859 |
> |
|
| 860 |
|
do i = 1,nlocal |
| 861 |
< |
do dim = 1,3 |
| 544 |
< |
f(dim,i) = f(dim,i) + f_tmp(dim,i) |
| 545 |
< |
end do |
| 861 |
> |
f(1:3,i) = f(1:3,i) + f_tmp(1:3,i) |
| 862 |
|
end do |
| 863 |
|
|
| 864 |
|
|
| 865 |
|
|
| 866 |
|
if (do_pot) then |
| 867 |
|
! scatter/gather pot_row into the members of my column |
| 868 |
< |
call scatter(e_row,e_tmp,plan_row) |
| 868 |
> |
call scatter(e_row,e_tmp,plan_row) |
| 869 |
|
|
| 870 |
|
! scatter/gather pot_local into all other procs |
| 871 |
|
! add resultant to get total pot |
| 872 |
|
do i = 1, nlocal |
| 873 |
< |
pot_local = pot_local + e_tmp(i) |
| 873 |
> |
pe_local = pe_local + e_tmp(i) |
| 874 |
|
enddo |
| 875 |
|
if (newtons_thrd) then |
| 876 |
|
e_tmp = 0.0E0_DP |
| 877 |
|
call scatter(e_col,e_tmp,plan_col) |
| 878 |
|
do i = 1, nlocal |
| 879 |
< |
pot_local = pot_local + e_tmp(i) |
| 879 |
> |
pe_local = pe_local + e_tmp(i) |
| 880 |
|
enddo |
| 881 |
|
endif |
| 882 |
|
endif |
| 883 |
+ |
potE = pe_local |
| 884 |
|
#endif |
| 885 |
|
|
| 886 |
+ |
potE = pe |
| 887 |
|
|
| 888 |
|
|
| 571 |
– |
|
| 889 |
|
end subroutine do_lj_ff |
| 890 |
|
|
| 891 |
< |
!! Calculates the potential between two lj particles, optionally returns second |
| 891 |
> |
!! Calculates the potential between two lj particles based on two lj_atype pointers, optionally returns second |
| 892 |
|
!! derivatives. |
| 893 |
|
subroutine getLjPot(r,pot,dudr,atype1,atype2,d2,status) |
| 894 |
|
! arguments |
| 901 |
|
!! Second Derivative, optional, used mainly for normal mode calculations. |
| 902 |
|
real( kind = dp ), intent(out), optional :: d2 |
| 903 |
|
|
| 904 |
< |
type (lj_atype), intent(in) :: atype1 |
| 905 |
< |
type (lj_atype), intent(in) :: atype2 |
| 904 |
> |
type (lj_atype), pointer :: atype1 |
| 905 |
> |
type (lj_atype), pointer :: atype2 |
| 906 |
|
|
| 907 |
|
integer, intent(out), optional :: status |
| 908 |
|
|
| 910 |
|
real( kind = dp ) :: sigma |
| 911 |
|
real( kind = dp ) :: sigma2 |
| 912 |
|
real( kind = dp ) :: sigma6 |
| 913 |
< |
real( kind = dp ) :: epslon |
| 913 |
> |
real( kind = dp ) :: epsilon |
| 914 |
|
|
| 915 |
|
real( kind = dp ) :: rcut |
| 916 |
|
real( kind = dp ) :: rcut2 |
| 935 |
|
if (present(status)) status = 0 |
| 936 |
|
|
| 937 |
|
! Look up the correct parameters in the mixing matrix |
| 938 |
< |
sigma = ljMixed(atype1%atype_ident,atype2_atype_ident)%sigma |
| 939 |
< |
sigma2 = ljMixed(atype1%atype_ident,atype2_atype_ident)%sigma2 |
| 940 |
< |
sigma6 = ljMixed(atype1%atype_ident,atype2_atype_ident)%sigma6 |
| 941 |
< |
epslon = ljMixed(atype1%atype_ident,atype2_atype_ident)%epslon |
| 938 |
> |
sigma = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma |
| 939 |
> |
sigma2 = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma2 |
| 940 |
> |
sigma6 = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma6 |
| 941 |
> |
epsilon = ljMixed(atype1%atype_ident,atype2%atype_ident)%epsilon |
| 942 |
|
|
| 943 |
|
|
| 944 |
|
|
| 958 |
|
delta = -4.0E0_DP*epsilon * (tp12 - tp6) |
| 959 |
|
|
| 960 |
|
if (r.le.rcut) then |
| 961 |
< |
u = 4.0E0_DP * epsilon * (t12 - t6) + delta |
| 961 |
> |
pot = 4.0E0_DP * epsilon * (t12 - t6) + delta |
| 962 |
|
dudr = 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / r |
| 963 |
|
if(doSec) d2 = 24.0E0_DP * epsilon * (26.0E0_DP*t12 - 7.0E0_DP*t6)/r/r |
| 964 |
|
else |
| 965 |
< |
u = 0.0E0_DP |
| 965 |
> |
pot = 0.0E0_DP |
| 966 |
|
dudr = 0.0E0_DP |
| 967 |
|
if(doSec) d2 = 0.0E0_DP |
| 968 |
|
endif |
| 974 |
|
end subroutine getLjPot |
| 975 |
|
|
| 976 |
|
|
| 977 |
< |
!! Calculates the mixing for sigma or epslon based on character string |
| 977 |
> |
!! Calculates the mixing for sigma or epslon based on character string for initialzition of mixing array. |
| 978 |
|
function calcLJMix(thisParam,param1,param2,status) result(myMixParam) |
| 979 |
|
character(len=*) :: thisParam |
| 980 |
|
real(kind = dp) :: param1 |
| 991 |
|
|
| 992 |
|
case ("sigma") |
| 993 |
|
myMixParam = 0.5_dp * (param1 + param2) |
| 994 |
< |
case ("epslon") |
| 994 |
> |
case ("epsilon") |
| 995 |
|
myMixParam = sqrt(param1 * param2) |
| 996 |
|
case default |
| 997 |
|
status = -1 |
