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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: doForces.F90,v 1.59 2005-10-17 19:12:34 gezelter Exp $, $Date: 2005-10-17 19:12:34 $, $Name: not supported by cvs2svn $, $Revision: 1.59 $ |
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!! @version $Id: doForces.F90,v 1.62 2005-10-23 21:08:02 chrisfen Exp $, $Date: 2005-10-23 21:08:02 $, $Name: not supported by cvs2svn $, $Revision: 1.62 $ |
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module doForces |
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use lj |
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use sticky |
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use electrostatic_module |
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– |
use reaction_field_module |
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use gayberne |
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use shapes |
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use vector_class |
| 679 |
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|
| 680 |
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|
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haveSaneForceField = .true. |
| 683 |
– |
|
| 684 |
– |
!! check to make sure the reaction field setting makes sense |
| 682 |
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|
| 686 |
– |
if (FF_uses_Dipoles) then |
| 687 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) then |
| 688 |
– |
dielect = getDielect() |
| 689 |
– |
call initialize_rf(dielect) |
| 690 |
– |
endif |
| 691 |
– |
else |
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– |
if (electrostaticSummationMethod == REACTION_FIELD) then |
| 693 |
– |
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
| 694 |
– |
thisStat = -1 |
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– |
haveSaneForceField = .false. |
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– |
return |
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– |
endif |
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– |
endif |
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– |
|
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if (FF_uses_EAM) then |
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call init_EAM_FF(my_status) |
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if (my_status /= 0) then |
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integer :: propPack_i, propPack_j |
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integer :: loopStart, loopEnd, loop |
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integer :: iHash |
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+ |
integer :: ig |
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!! initialize local variables |
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else |
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#ifdef IS_MPI |
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call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
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< |
do_pot, & |
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< |
eFrame, A, f, t, pot_local, vpair, fpair) |
| 952 |
> |
do_pot, eFrame, A, f, t, pot_local, vpair, & |
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> |
fpair, d_grp, rgrp) |
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#else |
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call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
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< |
do_pot, & |
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< |
eFrame, A, f, t, pot, vpair, fpair) |
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> |
do_pot, eFrame, A, f, t, pot, vpair, fpair, & |
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d_grp, rgrp) |
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#endif |
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|
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vij = vij + vpair |
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endif |
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#endif |
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|
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if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
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|
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if (electrostaticSummationMethod == REACTION_FIELD) then |
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if (SIM_requires_postpair_calc) then |
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do i = 1, nlocal |
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|
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! we loop only over the local atoms, so we don't need row and column |
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! lookups for the types |
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|
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me_i = atid(i) |
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|
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! is the atom electrostatic? See if it would have an |
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! electrostatic interaction with itself |
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iHash = InteractionHash(me_i,me_i) |
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|
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if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
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#ifdef IS_MPI |
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< |
call scatter(rf_Row,rf,plan_atom_row_3d) |
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call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
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do i = 1,nlocal |
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rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
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end do |
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#endif |
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|
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do i = 1, nLocal |
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|
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rfpot = 0.0_DP |
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< |
#ifdef IS_MPI |
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me_i = atid_row(i) |
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call rf_self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), & |
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t, do_pot) |
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#else |
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me_i = atid(i) |
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call rf_self_self(i, eFrame, pot(ELECTROSTATIC_POT), & |
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t, do_pot) |
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#endif |
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iHash = InteractionHash(me_i,me_j) |
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|
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if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
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|
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mu_i = getDipoleMoment(me_i) |
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|
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!! The reaction field needs to include a self contribution |
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!! to the field: |
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call accumulate_self_rf(i, mu_i, eFrame) |
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!! Get the reaction field contribution to the |
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!! potential and torques: |
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call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
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< |
#ifdef IS_MPI |
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pot_local(ELECTROSTATIC_POT) = pot_local(ELECTROSTATIC_POT) + rfpot |
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#else |
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pot(ELECTROSTATIC_POT) = pot(ELECTROSTATIC_POT) + rfpot |
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|
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#endif |
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endif |
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enddo |
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endif |
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endif |
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enddo |
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endif |
| 1111 |
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|
| 1147 |
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| 1111 |
> |
|
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#ifdef IS_MPI |
| 1113 |
< |
|
| 1113 |
> |
|
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if (do_pot) then |
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< |
pot(1:LR_POT_TYPES) = pot(1:LR_POT_TYPES) & |
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< |
+ pot_local(1:LR_POT_TYPES) |
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!! we assume the c code will do the allreduce to get the total potential |
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!! we could do it right here if we needed to... |
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call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, & |
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mpi_comm_world,mpi_err) |
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endif |
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< |
|
| 1118 |
> |
|
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if (do_stress) then |
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call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
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mpi_comm_world,mpi_err) |
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call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
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mpi_comm_world,mpi_err) |
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endif |
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|
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#else |
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< |
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| 1127 |
> |
|
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if (do_stress) then |
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tau = tau_Temp |
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virial = virial_Temp |
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endif |
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> |
|
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#endif |
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< |
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| 1134 |
> |
|
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end subroutine do_force_loop |
| 1136 |
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|
| 1137 |
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subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
| 1138 |
< |
eFrame, A, f, t, pot, vpair, fpair) |
| 1138 |
> |
eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp) |
| 1139 |
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|
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real( kind = dp ) :: vpair, sw |
| 1141 |
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real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
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logical, intent(inout) :: do_pot |
| 1150 |
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integer, intent(in) :: i, j |
| 1151 |
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real ( kind = dp ), intent(inout) :: rijsq |
| 1152 |
< |
real ( kind = dp ) :: r |
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> |
real ( kind = dp ), intent(inout) :: r_grp |
| 1153 |
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real ( kind = dp ), intent(inout) :: d(3) |
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real ( kind = dp ), intent(inout) :: d_grp(3) |
| 1155 |
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real ( kind = dp ) :: r |
| 1156 |
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integer :: me_i, me_j |
| 1157 |
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|
| 1158 |
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integer :: iHash |
| 1179 |
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if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1180 |
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call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1181 |
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pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot) |
| 1218 |
– |
|
| 1219 |
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if (electrostaticSummationMethod == REACTION_FIELD) then |
| 1220 |
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|
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! CHECK ME (RF needs to know about all electrostatic types) |
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call accumulate_rf(i, j, r, eFrame, sw) |
| 1223 |
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call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
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endif |
| 1225 |
– |
|
| 1182 |
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endif |
| 1183 |
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|
| 1184 |
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if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
| 1453 |
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doesit = FF_uses_EAM |
| 1454 |
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end function FF_RequiresPrepairCalc |
| 1455 |
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|
| 1500 |
– |
function FF_RequiresPostpairCalc() result(doesit) |
| 1501 |
– |
logical :: doesit |
| 1502 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
| 1503 |
– |
end function FF_RequiresPostpairCalc |
| 1504 |
– |
|
| 1456 |
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#ifdef PROFILE |
| 1457 |
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function getforcetime() result(totalforcetime) |
| 1458 |
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real(kind=dp) :: totalforcetime |
