| 2 |
|
!! Corresponds to the force field defined in lj_FF.cpp |
| 3 |
|
!! @author Charles F. Vardeman II |
| 4 |
|
!! @author Matthew Meineke |
| 5 |
< |
!! @version $Id: lj_FF.F90,v 1.16 2003-01-31 21:04:27 chuckv Exp $, $Date: 2003-01-31 21:04:27 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $ |
| 5 |
> |
!! @version $Id: lj_FF.F90,v 1.17 2003-02-03 21:15:59 chuckv Exp $, $Date: 2003-02-03 21:15:59 $, $Name: not supported by cvs2svn $, $Revision: 1.17 $ |
| 6 |
|
|
| 7 |
|
|
| 8 |
|
|
| 249 |
|
endif |
| 250 |
|
isljFFinit = .true. |
| 251 |
|
|
| 252 |
< |
write(*,*) "Successfully initialized ljFF" |
| 252 |
> |
|
| 253 |
|
end subroutine init_ljFF |
| 254 |
|
|
| 255 |
|
|
| 463 |
|
eTemp = 0.0E0_DP |
| 464 |
|
#endif |
| 465 |
|
efr = 0.0E0_DP |
| 466 |
< |
write(*,*) "At first gather of positions" |
| 466 |
> |
|
| 467 |
|
! communicate MPI positions |
| 468 |
|
#ifdef IS_MPI |
| 469 |
|
call gather(q,qRow,plan_row3d) |
| 470 |
|
call gather(q,qCol,plan_col3d) |
| 471 |
|
#endif |
| 472 |
– |
write(*,*) "Completed gather" |
| 472 |
|
|
| 473 |
+ |
|
| 474 |
|
if (update_nlist) then |
| 475 |
|
|
| 476 |
|
! save current configuration, contruct neighbor list, |
| 656 |
|
|
| 657 |
|
#ifdef IS_MPI |
| 658 |
|
!!distribute forces |
| 659 |
< |
write(*,*) "At first scatter" |
| 659 |
> |
|
| 660 |
|
call scatter(fRow,f,plan_row3d) |
| 661 |
|
|
| 662 |
|
call scatter(fCol,fMPITemp,plan_col3d) |
| 665 |
|
f(1:3,i) = f(1:3,i) + fMPITemp(1:3,i) |
| 666 |
|
end do |
| 667 |
|
|
| 668 |
< |
write(*,*) "Completed scatter" |
| 668 |
> |
|
| 669 |
|
|
| 670 |
|
if (do_pot) then |
| 671 |
|
! scatter/gather pot_row into the members of my column |
| 689 |
|
|
| 690 |
|
potE = pe |
| 691 |
|
|
| 692 |
– |
write(*,*) "Successfully completed force loop" |
| 693 |
– |
|
| 694 |
– |
|
| 692 |
|
end subroutine do_lj_ff |
| 693 |
|
|
| 694 |
|
!! Calculates the potential between two lj particles based on two lj_atype pointers, optionally returns second |
