| 2 |
|
!! Corresponds to the force field defined in lj_FF.cpp |
| 3 |
|
!! @author Charles F. Vardeman II |
| 4 |
|
!! @author Matthew Meineke |
| 5 |
< |
!! @version $Id: calc_LJ_FF.F90,v 1.1.1.1 2003-03-21 17:42:12 mmeineke Exp $, $Date: 2003-03-21 17:42:12 $, $Name: not supported by cvs2svn $, $Revision: 1.1.1.1 $ |
| 5 |
> |
!! @version $Id: calc_LJ_FF.F90,v 1.5 2003-04-11 15:16:59 gezelter Exp $, $Date: 2003-04-11 15:16:59 $, $Name: not supported by cvs2svn $, $Revision: 1.5 $ |
| 6 |
|
|
| 7 |
|
module lj |
| 8 |
|
use definitions |
| 9 |
|
use atype_module |
| 10 |
|
use vector_class |
| 11 |
+ |
use simulation |
| 12 |
|
#ifdef IS_MPI |
| 13 |
|
use mpiSimulation |
| 14 |
|
#endif |
| 181 |
|
integer, intent(in) :: atom1, atom2 |
| 182 |
|
real( kind = dp ), intent(in) :: rij, r2 |
| 183 |
|
real( kind = dp ) :: pot |
| 184 |
< |
real( kind = dp ), dimension(:,:) :: f |
| 184 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: f |
| 185 |
|
real( kind = dp ), intent(in), dimension(3) :: d |
| 186 |
|
logical, intent(in) :: do_pot, do_stress |
| 187 |
|
|
| 195 |
|
real( kind = dp ) :: t6 |
| 196 |
|
real( kind = dp ) :: t12 |
| 197 |
|
real( kind = dp ) :: delta |
| 198 |
+ |
integer :: id1, id2 |
| 199 |
|
|
| 200 |
|
|
| 201 |
|
if (rij.lt.LJ_rcut) then |
| 220 |
|
|
| 221 |
|
dudr = 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
| 222 |
|
|
| 223 |
< |
drdx = -d(1) / rij |
| 224 |
< |
drdy = -d(2) / rij |
| 225 |
< |
drdz = -d(3) / rij |
| 223 |
> |
drdx = d(1) / rij |
| 224 |
> |
drdy = d(2) / rij |
| 225 |
> |
drdz = d(3) / rij |
| 226 |
|
|
| 227 |
|
fx = dudr * drdx |
| 228 |
|
fy = dudr * drdy |
| 255 |
|
#endif |
| 256 |
|
|
| 257 |
|
if (do_stress) then |
| 258 |
< |
tau_Temp(1) = tau_Temp(1) + fx * d(1) |
| 259 |
< |
tau_Temp(2) = tau_Temp(2) + fx * d(2) |
| 260 |
< |
tau_Temp(3) = tau_Temp(3) + fx * d(3) |
| 261 |
< |
tau_Temp(4) = tau_Temp(4) + fy * d(1) |
| 262 |
< |
tau_Temp(5) = tau_Temp(5) + fy * d(2) |
| 263 |
< |
tau_Temp(6) = tau_Temp(6) + fy * d(3) |
| 264 |
< |
tau_Temp(7) = tau_Temp(7) + fz * d(1) |
| 265 |
< |
tau_Temp(8) = tau_Temp(8) + fz * d(2) |
| 266 |
< |
tau_Temp(9) = tau_Temp(9) + fz * d(3) |
| 267 |
< |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 258 |
> |
|
| 259 |
> |
#ifdef IS_MPI |
| 260 |
> |
id1 = tagRow(atom1) |
| 261 |
> |
id2 = tagColumn(atom2) |
| 262 |
> |
#else |
| 263 |
> |
id1 = atom1 |
| 264 |
> |
id2 = atom2 |
| 265 |
> |
#endif |
| 266 |
> |
|
| 267 |
> |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 268 |
> |
tau_Temp(1) = tau_Temp(1) + fx * d(1) |
| 269 |
> |
tau_Temp(2) = tau_Temp(2) + fx * d(2) |
| 270 |
> |
tau_Temp(3) = tau_Temp(3) + fx * d(3) |
| 271 |
> |
tau_Temp(4) = tau_Temp(4) + fy * d(1) |
| 272 |
> |
tau_Temp(5) = tau_Temp(5) + fy * d(2) |
| 273 |
> |
tau_Temp(6) = tau_Temp(6) + fy * d(3) |
| 274 |
> |
tau_Temp(7) = tau_Temp(7) + fz * d(1) |
| 275 |
> |
tau_Temp(8) = tau_Temp(8) + fz * d(2) |
| 276 |
> |
tau_Temp(9) = tau_Temp(9) + fz * d(3) |
| 277 |
> |
virial_Temp = virial_Temp + & |
| 278 |
> |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 279 |
> |
else |
| 280 |
> |
write(0,*) 'skipping ', id1, id2, molMembershipList(id1), molMembershipList(id2) |
| 281 |
> |
endif |
| 282 |
> |
|
| 283 |
|
endif |
| 284 |
|
|
| 285 |
|
endif |
