| 1 |
gezelter |
1930 |
!! |
| 2 |
|
|
!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
| 3 |
|
|
!! |
| 4 |
|
|
!! The University of Notre Dame grants you ("Licensee") a |
| 5 |
|
|
!! non-exclusive, royalty free, license to use, modify and |
| 6 |
|
|
!! redistribute this software in source and binary code form, provided |
| 7 |
|
|
!! that the following conditions are met: |
| 8 |
|
|
!! |
| 9 |
|
|
!! 1. Acknowledgement of the program authors must be made in any |
| 10 |
|
|
!! publication of scientific results based in part on use of the |
| 11 |
|
|
!! program. An acceptable form of acknowledgement is citation of |
| 12 |
|
|
!! the article in which the program was described (Matthew |
| 13 |
|
|
!! A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
| 14 |
|
|
!! J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
| 15 |
|
|
!! Parallel Simulation Engine for Molecular Dynamics," |
| 16 |
|
|
!! J. Comput. Chem. 26, pp. 252-271 (2005)) |
| 17 |
|
|
!! |
| 18 |
|
|
!! 2. Redistributions of source code must retain the above copyright |
| 19 |
|
|
!! notice, this list of conditions and the following disclaimer. |
| 20 |
|
|
!! |
| 21 |
|
|
!! 3. Redistributions in binary form must reproduce the above copyright |
| 22 |
|
|
!! notice, this list of conditions and the following disclaimer in the |
| 23 |
|
|
!! documentation and/or other materials provided with the |
| 24 |
|
|
!! distribution. |
| 25 |
|
|
!! |
| 26 |
|
|
!! This software is provided "AS IS," without a warranty of any |
| 27 |
|
|
!! kind. All express or implied conditions, representations and |
| 28 |
|
|
!! warranties, including any implied warranty of merchantability, |
| 29 |
|
|
!! fitness for a particular purpose or non-infringement, are hereby |
| 30 |
|
|
!! excluded. The University of Notre Dame and its licensors shall not |
| 31 |
|
|
!! be liable for any damages suffered by licensee as a result of |
| 32 |
|
|
!! using, modifying or distributing the software or its |
| 33 |
|
|
!! derivatives. In no event will the University of Notre Dame or its |
| 34 |
|
|
!! licensors be liable for any lost revenue, profit or data, or for |
| 35 |
|
|
!! direct, indirect, special, consequential, incidental or punitive |
| 36 |
|
|
!! damages, however caused and regardless of the theory of liability, |
| 37 |
|
|
!! arising out of the use of or inability to use software, even if the |
| 38 |
|
|
!! University of Notre Dame has been advised of the possibility of |
| 39 |
|
|
!! such damages. |
| 40 |
|
|
!! |
| 41 |
|
|
|
| 42 |
|
|
|
| 43 |
gezelter |
1608 |
!! Calculates Long Range forces Lennard-Jones interactions. |
| 44 |
|
|
!! @author Charles F. Vardeman II |
| 45 |
|
|
!! @author Matthew Meineke |
| 46 |
gezelter |
2361 |
!! @version $Id: LJ.F90,v 1.18 2005-10-12 21:00:49 gezelter Exp $, $Date: 2005-10-12 21:00:49 $, $Name: not supported by cvs2svn $, $Revision: 1.18 $ |
| 47 |
gezelter |
1608 |
|
| 48 |
gezelter |
1930 |
|
| 49 |
gezelter |
1608 |
module lj |
| 50 |
|
|
use atype_module |
| 51 |
|
|
use vector_class |
| 52 |
|
|
use simulation |
| 53 |
gezelter |
1628 |
use status |
| 54 |
gezelter |
1608 |
#ifdef IS_MPI |
| 55 |
|
|
use mpiSimulation |
| 56 |
|
|
#endif |
| 57 |
|
|
use force_globals |
| 58 |
|
|
|
| 59 |
|
|
implicit none |
| 60 |
|
|
PRIVATE |
| 61 |
chuckv |
2355 |
#define __FORTRAN90 |
| 62 |
|
|
#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 63 |
gezelter |
2204 |
|
| 64 |
chuckv |
1624 |
integer, parameter :: DP = selected_real_kind(15) |
| 65 |
gezelter |
2204 |
|
| 66 |
gezelter |
2271 |
logical, save :: useGeometricDistanceMixing = .false. |
| 67 |
|
|
logical, save :: haveMixingMap = .false. |
| 68 |
|
|
|
| 69 |
|
|
real(kind=DP), save :: defaultCutoff = 0.0_DP |
| 70 |
|
|
logical, save :: defaultShift = .false. |
| 71 |
|
|
logical, save :: haveDefaultCutoff = .false. |
| 72 |
|
|
|
| 73 |
|
|
|
| 74 |
|
|
type, private :: LJtype |
| 75 |
|
|
integer :: atid |
| 76 |
gezelter |
1628 |
real(kind=dp) :: sigma |
| 77 |
|
|
real(kind=dp) :: epsilon |
| 78 |
gezelter |
2271 |
logical :: isSoftCore = .false. |
| 79 |
|
|
end type LJtype |
| 80 |
gezelter |
2204 |
|
| 81 |
gezelter |
2271 |
type, private :: LJList |
| 82 |
chuckv |
2319 |
integer :: Nljtypes = 0 |
| 83 |
gezelter |
2271 |
integer :: currentLJtype = 0 |
| 84 |
|
|
type(LJtype), pointer :: LJtypes(:) => null() |
| 85 |
|
|
integer, pointer :: atidToLJtype(:) => null() |
| 86 |
|
|
end type LJList |
| 87 |
gezelter |
2204 |
|
| 88 |
gezelter |
2271 |
type(LJList), save :: LJMap |
| 89 |
gezelter |
2204 |
|
| 90 |
gezelter |
1628 |
type :: MixParameters |
| 91 |
|
|
real(kind=DP) :: sigma |
| 92 |
|
|
real(kind=DP) :: epsilon |
| 93 |
gezelter |
2271 |
real(kind=dp) :: sigma6 |
| 94 |
|
|
real(kind=dp) :: rCut |
| 95 |
|
|
real(kind=dp) :: delta |
| 96 |
|
|
logical :: rCutWasSet = .false. |
| 97 |
|
|
logical :: shiftedPot |
| 98 |
|
|
logical :: isSoftCore = .false. |
| 99 |
gezelter |
1628 |
end type MixParameters |
| 100 |
gezelter |
2204 |
|
| 101 |
gezelter |
1628 |
type(MixParameters), dimension(:,:), allocatable :: MixingMap |
| 102 |
gezelter |
2204 |
|
| 103 |
gezelter |
2271 |
public :: newLJtype |
| 104 |
|
|
public :: setLJDefaultCutoff |
| 105 |
|
|
public :: setLJUniformCutoff |
| 106 |
|
|
public :: setLJCutoffByTypes |
| 107 |
|
|
public :: getSigma |
| 108 |
|
|
public :: getEpsilon |
| 109 |
gezelter |
1628 |
public :: useGeometricMixing |
| 110 |
|
|
public :: do_lj_pair |
| 111 |
gezelter |
2271 |
public :: destroyLJtypes |
| 112 |
gezelter |
2204 |
|
| 113 |
gezelter |
1608 |
contains |
| 114 |
|
|
|
| 115 |
gezelter |
2271 |
subroutine newLJtype(c_ident, sigma, epsilon, isSoftCore, status) |
| 116 |
gezelter |
1930 |
integer,intent(in) :: c_ident |
| 117 |
gezelter |
1628 |
real(kind=dp),intent(in) :: sigma |
| 118 |
|
|
real(kind=dp),intent(in) :: epsilon |
| 119 |
gezelter |
2271 |
integer, intent(in) :: isSoftCore |
| 120 |
chuckv |
1624 |
integer,intent(out) :: status |
| 121 |
gezelter |
2271 |
integer :: nLJTypes, ntypes, myATID |
| 122 |
gezelter |
1930 |
integer, pointer :: MatchList(:) => null() |
| 123 |
gezelter |
2271 |
integer :: current |
| 124 |
gezelter |
1628 |
|
| 125 |
chuckv |
1624 |
status = 0 |
| 126 |
gezelter |
2271 |
! check to see if this is the first time into this routine... |
| 127 |
|
|
if (.not.associated(LJMap%LJtypes)) then |
| 128 |
gezelter |
2204 |
|
| 129 |
gezelter |
2271 |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
| 130 |
|
|
nLJTypes, MatchList) |
| 131 |
|
|
|
| 132 |
|
|
LJMap%nLJtypes = nLJTypes |
| 133 |
|
|
|
| 134 |
|
|
allocate(LJMap%LJtypes(nLJTypes)) |
| 135 |
|
|
|
| 136 |
|
|
ntypes = getSize(atypes) |
| 137 |
|
|
|
| 138 |
|
|
allocate(LJMap%atidToLJtype(ntypes)) |
| 139 |
|
|
end if |
| 140 |
|
|
|
| 141 |
|
|
LJMap%currentLJtype = LJMap%currentLJtype + 1 |
| 142 |
|
|
current = LJMap%currentLJtype |
| 143 |
|
|
|
| 144 |
gezelter |
1930 |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 145 |
gezelter |
2271 |
LJMap%atidToLJtype(myATID) = current |
| 146 |
|
|
LJMap%LJtypes(current)%atid = myATID |
| 147 |
|
|
LJMap%LJtypes(current)%sigma = sigma |
| 148 |
|
|
LJMap%LJtypes(current)%epsilon = epsilon |
| 149 |
|
|
if (isSoftCore .eq. 1) then |
| 150 |
|
|
LJMap%LJtypes(current)%isSoftCore = .true. |
| 151 |
|
|
else |
| 152 |
|
|
LJMap%LJtypes(current)%isSoftCore = .false. |
| 153 |
|
|
endif |
| 154 |
|
|
end subroutine newLJtype |
| 155 |
chuckv |
1624 |
|
| 156 |
gezelter |
2271 |
subroutine setLJDefaultCutoff(thisRcut, shiftedPot) |
| 157 |
|
|
real(kind=dp), intent(in) :: thisRcut |
| 158 |
|
|
logical, intent(in) :: shiftedPot |
| 159 |
|
|
defaultCutoff = thisRcut |
| 160 |
|
|
defaultShift = shiftedPot |
| 161 |
|
|
haveDefaultCutoff = .true. |
| 162 |
chuckv |
2319 |
!we only want to build LJ Mixing map if LJ is being used. |
| 163 |
|
|
if(LJMap%nLJTypes /= 0) then |
| 164 |
|
|
call createMixingMap() |
| 165 |
|
|
end if |
| 166 |
gezelter |
2271 |
end subroutine setLJDefaultCutoff |
| 167 |
gezelter |
2204 |
|
| 168 |
gezelter |
2271 |
subroutine setLJUniformCutoff(thisRcut, shiftedPot) |
| 169 |
|
|
real(kind=dp), intent(in) :: thisRcut |
| 170 |
|
|
logical, intent(in) :: shiftedPot |
| 171 |
|
|
integer :: nLJtypes, i, j |
| 172 |
gezelter |
2204 |
|
| 173 |
gezelter |
2271 |
if (LJMap%currentLJtype == 0) then |
| 174 |
|
|
call handleError("LJ", "No members in LJMap") |
| 175 |
|
|
return |
| 176 |
chuckv |
1624 |
end if |
| 177 |
|
|
|
| 178 |
gezelter |
2271 |
nLJtypes = LJMap%nLJtypes |
| 179 |
|
|
if (.not. allocated(MixingMap)) then |
| 180 |
|
|
allocate(MixingMap(nLJtypes, nLJtypes)) |
| 181 |
gezelter |
1628 |
endif |
| 182 |
gezelter |
2204 |
|
| 183 |
gezelter |
2271 |
do i = 1, nLJtypes |
| 184 |
|
|
do j = 1, nLJtypes |
| 185 |
|
|
MixingMap(i,j)%rCut = thisRcut |
| 186 |
|
|
MixingMap(i,j)%shiftedPot = shiftedPot |
| 187 |
|
|
MixingMap(i,j)%rCutWasSet = .true. |
| 188 |
|
|
enddo |
| 189 |
|
|
enddo |
| 190 |
|
|
call createMixingMap() |
| 191 |
|
|
end subroutine setLJUniformCutoff |
| 192 |
gezelter |
1628 |
|
| 193 |
gezelter |
2271 |
subroutine setLJCutoffByTypes(atid1, atid2, thisRcut, shiftedPot) |
| 194 |
|
|
integer, intent(in) :: atid1, atid2 |
| 195 |
|
|
real(kind=dp), intent(in) :: thisRcut |
| 196 |
|
|
logical, intent(in) :: shiftedPot |
| 197 |
|
|
integer :: nLJtypes, ljt1, ljt2 |
| 198 |
|
|
|
| 199 |
|
|
if (LJMap%currentLJtype == 0) then |
| 200 |
|
|
call handleError("LJ", "No members in LJMap") |
| 201 |
|
|
return |
| 202 |
|
|
end if |
| 203 |
|
|
|
| 204 |
|
|
nLJtypes = LJMap%nLJtypes |
| 205 |
|
|
if (.not. allocated(MixingMap)) then |
| 206 |
|
|
allocate(MixingMap(nLJtypes, nLJtypes)) |
| 207 |
tim |
2062 |
endif |
| 208 |
gezelter |
1633 |
|
| 209 |
gezelter |
2271 |
ljt1 = LJMap%atidToLJtype(atid1) |
| 210 |
|
|
ljt2 = LJMap%atidToLJtype(atid2) |
| 211 |
|
|
|
| 212 |
|
|
MixingMap(ljt1,ljt2)%rCut = thisRcut |
| 213 |
|
|
MixingMap(ljt1,ljt2)%shiftedPot = shiftedPot |
| 214 |
|
|
MixingMap(ljt1,ljt2)%rCutWasSet = .true. |
| 215 |
|
|
MixingMap(ljt2,ljt1)%rCut = thisRcut |
| 216 |
|
|
MixingMap(ljt2,ljt1)%shiftedPot = shiftedPot |
| 217 |
|
|
MixingMap(ljt2,ljt1)%rCutWasSet = .true. |
| 218 |
|
|
|
| 219 |
|
|
call createMixingMap() |
| 220 |
|
|
end subroutine setLJCutoffByTypes |
| 221 |
|
|
|
| 222 |
gezelter |
1633 |
function getSigma(atid) result (s) |
| 223 |
|
|
integer, intent(in) :: atid |
| 224 |
gezelter |
2271 |
integer :: ljt1 |
| 225 |
gezelter |
1633 |
real(kind=dp) :: s |
| 226 |
gezelter |
2204 |
|
| 227 |
gezelter |
2271 |
if (LJMap%currentLJtype == 0) then |
| 228 |
|
|
call handleError("LJ", "No members in LJMap") |
| 229 |
gezelter |
1633 |
return |
| 230 |
|
|
end if |
| 231 |
gezelter |
2204 |
|
| 232 |
gezelter |
2271 |
ljt1 = LJMap%atidToLJtype(atid) |
| 233 |
|
|
s = LJMap%LJtypes(ljt1)%sigma |
| 234 |
|
|
|
| 235 |
gezelter |
1633 |
end function getSigma |
| 236 |
|
|
|
| 237 |
|
|
function getEpsilon(atid) result (e) |
| 238 |
|
|
integer, intent(in) :: atid |
| 239 |
gezelter |
2271 |
integer :: ljt1 |
| 240 |
gezelter |
1633 |
real(kind=dp) :: e |
| 241 |
gezelter |
2204 |
|
| 242 |
gezelter |
2271 |
if (LJMap%currentLJtype == 0) then |
| 243 |
|
|
call handleError("LJ", "No members in LJMap") |
| 244 |
gezelter |
1633 |
return |
| 245 |
|
|
end if |
| 246 |
gezelter |
2204 |
|
| 247 |
gezelter |
2271 |
ljt1 = LJMap%atidToLJtype(atid) |
| 248 |
|
|
e = LJMap%LJtypes(ljt1)%epsilon |
| 249 |
|
|
|
| 250 |
gezelter |
1633 |
end function getEpsilon |
| 251 |
|
|
|
| 252 |
gezelter |
1628 |
subroutine useGeometricMixing() |
| 253 |
|
|
useGeometricDistanceMixing = .true. |
| 254 |
|
|
haveMixingMap = .false. |
| 255 |
|
|
return |
| 256 |
|
|
end subroutine useGeometricMixing |
| 257 |
gezelter |
2204 |
|
| 258 |
gezelter |
2271 |
subroutine createMixingMap() |
| 259 |
|
|
integer :: nLJtypes, i, j |
| 260 |
|
|
real ( kind = dp ) :: s1, s2, e1, e2 |
| 261 |
|
|
real ( kind = dp ) :: rcut6, tp6, tp12 |
| 262 |
gezelter |
2289 |
logical :: isSoftCore1, isSoftCore2, doShift |
| 263 |
gezelter |
1628 |
|
| 264 |
gezelter |
2271 |
if (LJMap%currentLJtype == 0) then |
| 265 |
|
|
call handleError("LJ", "No members in LJMap") |
| 266 |
gezelter |
2086 |
return |
| 267 |
gezelter |
2271 |
end if |
| 268 |
gezelter |
2204 |
|
| 269 |
gezelter |
2271 |
nLJtypes = LJMap%nLJtypes |
| 270 |
gezelter |
2204 |
|
| 271 |
gezelter |
2086 |
if (.not. allocated(MixingMap)) then |
| 272 |
gezelter |
2271 |
allocate(MixingMap(nLJtypes, nLJtypes)) |
| 273 |
gezelter |
2086 |
endif |
| 274 |
|
|
|
| 275 |
gezelter |
2271 |
do i = 1, nLJtypes |
| 276 |
gezelter |
2204 |
|
| 277 |
gezelter |
2271 |
s1 = LJMap%LJtypes(i)%sigma |
| 278 |
|
|
e1 = LJMap%LJtypes(i)%epsilon |
| 279 |
|
|
isSoftCore1 = LJMap%LJtypes(i)%isSoftCore |
| 280 |
gezelter |
2204 |
|
| 281 |
gezelter |
2271 |
do j = i, nLJtypes |
| 282 |
|
|
|
| 283 |
|
|
s2 = LJMap%LJtypes(j)%sigma |
| 284 |
|
|
e2 = LJMap%LJtypes(j)%epsilon |
| 285 |
|
|
isSoftCore2 = LJMap%LJtypes(j)%isSoftCore |
| 286 |
|
|
|
| 287 |
|
|
MixingMap(i,j)%isSoftCore = isSoftCore1 .or. isSoftCore2 |
| 288 |
gezelter |
2204 |
|
| 289 |
gezelter |
2271 |
! only the distance parameter uses different mixing policies |
| 290 |
|
|
if (useGeometricDistanceMixing) then |
| 291 |
|
|
MixingMap(i,j)%sigma = dsqrt(s1 * s2) |
| 292 |
|
|
else |
| 293 |
|
|
MixingMap(i,j)%sigma = 0.5_dp * (s1 + s2) |
| 294 |
|
|
endif |
| 295 |
|
|
|
| 296 |
|
|
MixingMap(i,j)%epsilon = dsqrt(e1 * e2) |
| 297 |
gezelter |
2204 |
|
| 298 |
gezelter |
2271 |
MixingMap(i,j)%sigma6 = (MixingMap(i,j)%sigma)**6 |
| 299 |
gezelter |
2204 |
|
| 300 |
gezelter |
2271 |
if (MixingMap(i,j)%rCutWasSet) then |
| 301 |
|
|
rcut6 = (MixingMap(i,j)%rcut)**6 |
| 302 |
|
|
else |
| 303 |
|
|
if (haveDefaultCutoff) then |
| 304 |
|
|
rcut6 = defaultCutoff**6 |
| 305 |
gezelter |
2289 |
doShift = defaultShift |
| 306 |
gezelter |
2271 |
else |
| 307 |
|
|
call handleError("LJ", "No specified or default cutoff value!") |
| 308 |
gezelter |
2086 |
endif |
| 309 |
gezelter |
2271 |
endif |
| 310 |
|
|
|
| 311 |
|
|
tp6 = MixingMap(i,j)%sigma6/rcut6 |
| 312 |
|
|
tp12 = tp6**2 |
| 313 |
gezelter |
2289 |
MixingMap(i,j)%delta =-4.0_DP*MixingMap(i,j)%epsilon*(tp12 - tp6) |
| 314 |
|
|
MixingMap(i,j)%shiftedPot = doShift |
| 315 |
gezelter |
2204 |
|
| 316 |
gezelter |
2289 |
if (i.ne.j) then |
| 317 |
|
|
MixingMap(j,i)%sigma = MixingMap(i,j)%sigma |
| 318 |
|
|
MixingMap(j,i)%epsilon = MixingMap(i,j)%epsilon |
| 319 |
|
|
MixingMap(j,i)%sigma6 = MixingMap(i,j)%sigma6 |
| 320 |
|
|
MixingMap(j,i)%rCut = MixingMap(i,j)%rCut |
| 321 |
|
|
MixingMap(j,i)%delta = MixingMap(i,j)%delta |
| 322 |
|
|
MixingMap(j,i)%rCutWasSet = MixingMap(i,j)%rCutWasSet |
| 323 |
|
|
MixingMap(j,i)%shiftedPot = MixingMap(i,j)%shiftedPot |
| 324 |
|
|
MixingMap(j,i)%isSoftCore = MixingMap(i,j)%isSoftCore |
| 325 |
|
|
endif |
| 326 |
|
|
|
| 327 |
gezelter |
2271 |
enddo |
| 328 |
|
|
enddo |
| 329 |
|
|
|
| 330 |
chrisfen |
1754 |
haveMixingMap = .true. |
| 331 |
gezelter |
2271 |
|
| 332 |
gezelter |
1628 |
end subroutine createMixingMap |
| 333 |
gezelter |
2271 |
|
| 334 |
gezelter |
1608 |
subroutine do_lj_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 335 |
|
|
pot, f, do_pot) |
| 336 |
|
|
|
| 337 |
|
|
integer, intent(in) :: atom1, atom2 |
| 338 |
gezelter |
2271 |
integer :: atid1, atid2, ljt1, ljt2 |
| 339 |
gezelter |
1608 |
real( kind = dp ), intent(in) :: rij, r2 |
| 340 |
|
|
real( kind = dp ) :: pot, sw, vpair |
| 341 |
|
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 342 |
|
|
real( kind = dp ), intent(in), dimension(3) :: d |
| 343 |
|
|
real( kind = dp ), intent(inout), dimension(3) :: fpair |
| 344 |
|
|
logical, intent(in) :: do_pot |
| 345 |
|
|
|
| 346 |
|
|
! local Variables |
| 347 |
|
|
real( kind = dp ) :: drdx, drdy, drdz |
| 348 |
|
|
real( kind = dp ) :: fx, fy, fz |
| 349 |
|
|
real( kind = dp ) :: pot_temp, dudr |
| 350 |
|
|
real( kind = dp ) :: sigma6 |
| 351 |
|
|
real( kind = dp ) :: epsilon |
| 352 |
|
|
real( kind = dp ) :: r6 |
| 353 |
|
|
real( kind = dp ) :: t6 |
| 354 |
|
|
real( kind = dp ) :: t12 |
| 355 |
|
|
real( kind = dp ) :: delta |
| 356 |
gezelter |
2271 |
logical :: isSoftCore, shiftedPot |
| 357 |
gezelter |
1628 |
integer :: id1, id2, localError |
| 358 |
gezelter |
1608 |
|
| 359 |
gezelter |
1628 |
if (.not.haveMixingMap) then |
| 360 |
gezelter |
2271 |
call createMixingMap() |
| 361 |
gezelter |
1628 |
endif |
| 362 |
|
|
|
| 363 |
gezelter |
1608 |
! Look up the correct parameters in the mixing matrix |
| 364 |
|
|
#ifdef IS_MPI |
| 365 |
gezelter |
2271 |
atid1 = atid_Row(atom1) |
| 366 |
|
|
atid2 = atid_Col(atom2) |
| 367 |
gezelter |
1608 |
#else |
| 368 |
gezelter |
2271 |
atid1 = atid(atom1) |
| 369 |
|
|
atid2 = atid(atom2) |
| 370 |
gezelter |
1608 |
#endif |
| 371 |
|
|
|
| 372 |
gezelter |
2271 |
ljt1 = LJMap%atidToLJtype(atid1) |
| 373 |
|
|
ljt2 = LJMap%atidToLJtype(atid2) |
| 374 |
|
|
|
| 375 |
|
|
sigma6 = MixingMap(ljt1,ljt2)%sigma6 |
| 376 |
|
|
epsilon = MixingMap(ljt1,ljt2)%epsilon |
| 377 |
|
|
delta = MixingMap(ljt1,ljt2)%delta |
| 378 |
|
|
isSoftCore = MixingMap(ljt1,ljt2)%isSoftCore |
| 379 |
|
|
shiftedPot = MixingMap(ljt1,ljt2)%shiftedPot |
| 380 |
|
|
|
| 381 |
gezelter |
1608 |
r6 = r2 * r2 * r2 |
| 382 |
gezelter |
2204 |
|
| 383 |
gezelter |
1608 |
t6 = sigma6/ r6 |
| 384 |
|
|
t12 = t6 * t6 |
| 385 |
tim |
2062 |
|
| 386 |
gezelter |
2271 |
if (isSoftCore) then |
| 387 |
|
|
|
| 388 |
|
|
pot_temp = 4.0E0_DP * epsilon * t6 |
| 389 |
|
|
if (shiftedPot) then |
| 390 |
|
|
pot_temp = pot_temp + delta |
| 391 |
|
|
endif |
| 392 |
|
|
|
| 393 |
|
|
vpair = vpair + pot_temp |
| 394 |
|
|
|
| 395 |
|
|
dudr = -sw * 24.0E0_DP * epsilon * t6 / rij |
| 396 |
|
|
|
| 397 |
tim |
2062 |
else |
| 398 |
gezelter |
2204 |
pot_temp = 4.0E0_DP * epsilon * (t12 - t6) |
| 399 |
gezelter |
2271 |
if (shiftedPot) then |
| 400 |
gezelter |
2204 |
pot_temp = pot_temp + delta |
| 401 |
|
|
endif |
| 402 |
gezelter |
2271 |
|
| 403 |
gezelter |
2204 |
vpair = vpair + pot_temp |
| 404 |
gezelter |
2271 |
|
| 405 |
gezelter |
2204 |
dudr = sw * 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
| 406 |
gezelter |
1608 |
endif |
| 407 |
gezelter |
2204 |
|
| 408 |
gezelter |
1608 |
drdx = d(1) / rij |
| 409 |
|
|
drdy = d(2) / rij |
| 410 |
|
|
drdz = d(3) / rij |
| 411 |
gezelter |
2204 |
|
| 412 |
gezelter |
1608 |
fx = dudr * drdx |
| 413 |
|
|
fy = dudr * drdy |
| 414 |
|
|
fz = dudr * drdz |
| 415 |
gezelter |
2204 |
|
| 416 |
gezelter |
1608 |
#ifdef IS_MPI |
| 417 |
|
|
if (do_pot) then |
| 418 |
gezelter |
2361 |
pot_Row(VDW_POT,atom1) = pot_Row(VDW_POT,atom1) + sw*pot_temp*0.5 |
| 419 |
|
|
pot_Col(VDW_POT,atom2) = pot_Col(VDW_POT,atom2) + sw*pot_temp*0.5 |
| 420 |
gezelter |
1608 |
endif |
| 421 |
gezelter |
2204 |
|
| 422 |
gezelter |
1608 |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 423 |
|
|
f_Row(2,atom1) = f_Row(2,atom1) + fy |
| 424 |
|
|
f_Row(3,atom1) = f_Row(3,atom1) + fz |
| 425 |
gezelter |
2204 |
|
| 426 |
gezelter |
1608 |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
| 427 |
|
|
f_Col(2,atom2) = f_Col(2,atom2) - fy |
| 428 |
|
|
f_Col(3,atom2) = f_Col(3,atom2) - fz |
| 429 |
gezelter |
2204 |
|
| 430 |
gezelter |
1608 |
#else |
| 431 |
|
|
if (do_pot) pot = pot + sw*pot_temp |
| 432 |
|
|
|
| 433 |
|
|
f(1,atom1) = f(1,atom1) + fx |
| 434 |
|
|
f(2,atom1) = f(2,atom1) + fy |
| 435 |
|
|
f(3,atom1) = f(3,atom1) + fz |
| 436 |
gezelter |
2204 |
|
| 437 |
gezelter |
1608 |
f(1,atom2) = f(1,atom2) - fx |
| 438 |
|
|
f(2,atom2) = f(2,atom2) - fy |
| 439 |
|
|
f(3,atom2) = f(3,atom2) - fz |
| 440 |
|
|
#endif |
| 441 |
gezelter |
2204 |
|
| 442 |
gezelter |
1608 |
#ifdef IS_MPI |
| 443 |
|
|
id1 = AtomRowToGlobal(atom1) |
| 444 |
|
|
id2 = AtomColToGlobal(atom2) |
| 445 |
|
|
#else |
| 446 |
|
|
id1 = atom1 |
| 447 |
|
|
id2 = atom2 |
| 448 |
|
|
#endif |
| 449 |
|
|
|
| 450 |
|
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 451 |
gezelter |
2204 |
|
| 452 |
gezelter |
1608 |
fpair(1) = fpair(1) + fx |
| 453 |
|
|
fpair(2) = fpair(2) + fy |
| 454 |
|
|
fpair(3) = fpair(3) + fz |
| 455 |
|
|
|
| 456 |
|
|
endif |
| 457 |
|
|
|
| 458 |
|
|
return |
| 459 |
gezelter |
2204 |
|
| 460 |
gezelter |
1608 |
end subroutine do_lj_pair |
| 461 |
gezelter |
2204 |
|
| 462 |
chuckv |
2189 |
subroutine destroyLJTypes() |
| 463 |
gezelter |
2271 |
|
| 464 |
|
|
LJMap%nLJtypes = 0 |
| 465 |
|
|
LJMap%currentLJtype = 0 |
| 466 |
|
|
|
| 467 |
|
|
if (associated(LJMap%LJtypes)) then |
| 468 |
|
|
deallocate(LJMap%LJtypes) |
| 469 |
|
|
LJMap%LJtypes => null() |
| 470 |
|
|
end if |
| 471 |
|
|
|
| 472 |
|
|
if (associated(LJMap%atidToLJtype)) then |
| 473 |
|
|
deallocate(LJMap%atidToLJtype) |
| 474 |
|
|
LJMap%atidToLJtype => null() |
| 475 |
|
|
end if |
| 476 |
|
|
|
| 477 |
chuckv |
2189 |
haveMixingMap = .false. |
| 478 |
|
|
end subroutine destroyLJTypes |
| 479 |
|
|
|
| 480 |
gezelter |
1608 |
end module lj |
