| 4 |
|
|
| 5 |
|
!! @author Charles F. Vardeman II |
| 6 |
|
!! @author Matthew Meineke |
| 7 |
< |
!! @version $Id: do_Forces.F90,v 1.30 2003-08-26 20:37:30 tim Exp $, $Date: 2003-08-26 20:37:30 $, $Name: not supported by cvs2svn $, $Revision: 1.30 $ |
| 7 |
> |
!! @version $Id: do_Forces.F90,v 1.38 2003-12-18 20:46:45 chuckv Exp $, $Date: 2003-12-18 20:46:45 $, $Name: not supported by cvs2svn $, $Revision: 1.38 $ |
| 8 |
|
|
| 9 |
|
module do_Forces |
| 10 |
|
use force_globals |
| 46 |
|
public :: setRlistDF |
| 47 |
|
|
| 48 |
|
#ifdef PROFILE |
| 49 |
< |
real(kind = dp) :: forceTime |
| 50 |
< |
real(kind = dp) :: forceTimeInitial, forceTimeFinal |
| 51 |
< |
real(kind = dp) :: globalForceTime |
| 52 |
< |
real(kind = dp) :: maxForceTime |
| 53 |
< |
integer, save :: nloops = 0 |
| 49 |
> |
public :: getforcetime |
| 50 |
> |
real, save :: forceTime = 0 |
| 51 |
> |
real :: forceTimeInitial, forceTimeFinal |
| 52 |
|
#endif |
| 53 |
|
|
| 54 |
|
contains |
| 152 |
|
|
| 153 |
|
|
| 154 |
|
if (FF_uses_EAM) then |
| 155 |
< |
call init_EAM_FF(my_status) |
| 155 |
> |
call init_EAM_FF(my_status) |
| 156 |
|
if (my_status /= 0) then |
| 157 |
+ |
write(*,*) "init_EAM_FF returned a bad status" |
| 158 |
|
thisStat = -1 |
| 159 |
|
return |
| 160 |
|
end if |
| 229 |
|
integer :: listerror, error |
| 230 |
|
integer :: localError |
| 231 |
|
|
| 232 |
< |
real(kind=dp) :: listSkin = 1.0 |
| 234 |
< |
|
| 232 |
> |
real(kind=dp) :: listSkin = 1.0 |
| 233 |
|
|
| 234 |
|
!! initialize local variables |
| 235 |
|
|
| 442 |
|
#ifdef IS_MPI |
| 443 |
|
|
| 444 |
|
if (update_nlist) then |
| 447 |
– |
|
| 445 |
|
!! save current configuration, construct neighbor list, |
| 446 |
|
!! and calculate forces |
| 447 |
|
call saveNeighborList(nlocal, q) |
| 507 |
|
#else |
| 508 |
|
|
| 509 |
|
if (update_nlist) then |
| 510 |
< |
|
| 510 |
> |
|
| 511 |
|
! save current configuration, contruct neighbor list, |
| 512 |
|
! and calculate forces |
| 513 |
|
call saveNeighborList(natoms, q) |
| 697 |
|
|
| 698 |
|
#endif |
| 699 |
|
|
| 703 |
– |
#ifdef PROFILE |
| 704 |
– |
if (do_pot) then |
| 705 |
– |
|
| 706 |
– |
#ifdef IS_MPI |
| 707 |
– |
|
| 708 |
– |
|
| 709 |
– |
call printCommTime() |
| 710 |
– |
|
| 711 |
– |
call mpi_allreduce(forceTime,globalForceTime,1,MPI_DOUBLE_PRECISION, & |
| 712 |
– |
mpi_sum,mpi_comm_world,mpi_err) |
| 713 |
– |
|
| 714 |
– |
call mpi_allreduce(forceTime,maxForceTime,1,MPI_DOUBLE_PRECISION, & |
| 715 |
– |
MPI_MAX,mpi_comm_world,mpi_err) |
| 716 |
– |
|
| 717 |
– |
call mpi_comm_size( MPI_COMM_WORLD, nprocs,mpi_err) |
| 718 |
– |
|
| 719 |
– |
if (getMyNode() == 0) then |
| 720 |
– |
write(*,*) "Total processor time spent in force calculations is: ", globalForceTime |
| 721 |
– |
write(*,*) "Total Time spent in force loop per processor is: ", globalforceTime/nprocs |
| 722 |
– |
write(*,*) "Maximum force time on any processor is: ", maxForceTime |
| 723 |
– |
end if |
| 724 |
– |
#else |
| 725 |
– |
write(*,*) "Time spent in force loop is: ", forceTime |
| 726 |
– |
#endif |
| 727 |
– |
|
| 700 |
|
|
| 701 |
|
endif |
| 702 |
|
|
| 703 |
|
#endif |
| 704 |
|
|
| 733 |
– |
|
| 734 |
– |
|
| 705 |
|
end subroutine do_force_loop |
| 706 |
|
|
| 707 |
|
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 1091 |
|
doesit = FF_uses_RF |
| 1092 |
|
end function FF_RequiresPostpairCalc |
| 1093 |
|
|
| 1094 |
+ |
#ifdef PROFILE |
| 1095 |
+ |
function getforcetime() return(totalforcetime) |
| 1096 |
+ |
real(kind=dp) :: totalforcetime |
| 1097 |
+ |
totalforcetime = forcetime |
| 1098 |
+ |
end function getforcetime |
| 1099 |
+ |
#endif |
| 1100 |
+ |
|
| 1101 |
|
!! This cleans componets of force arrays belonging only to fortran |
| 1102 |
|
|
| 1103 |
|
end module do_Forces |
