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!! do_Forces.F90 |
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!! module do_Forces |
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!! Calculates Long Range forces. |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: do_Forces.F90,v 1.6 2003-03-10 14:53:36 gezelter Exp $, $Date: 2003-03-10 14:53:36 $, $Name: not supported by cvs2svn $, $Revision: 1.6 $ |
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!! @version $Id: do_Forces.F90,v 1.9 2003-03-10 23:19:23 gezelter Exp $, $Date: 2003-03-10 23:19:23 $, $Name: not supported by cvs2svn $, $Revision: 1.9 $ |
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use neighborLists |
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use lj_FF |
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use lj |
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use sticky_FF |
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use dp_FF |
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use dipole_dipole |
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use gb_FF |
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#ifdef IS_MPI |
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contains |
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!! FORCE routine Calculates Lennard Jones forces. |
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!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
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!-------------------------------------------------------------> |
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subroutine do_force_loop(q,A,mu,u_l,f,t,tau,potE,do_pot,FFerror) |
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!! Position array provided by C, dimensioned by getNlocal |
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real( kind = DP ) :: rx_ij, ry_ij, rz_ij, rijsq |
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real( kind = DP ) :: rlistsq, rcutsq,rlist,rcut |
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real( kind = DP ) :: dielectric = 0.0_dp |
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! a rig that need to be fixed. |
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#ifdef IS_MPI |
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! communicate MPI positions |
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#ifdef IS_MPI |
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call gather(q,qRow,plan_row3d) |
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call gather(q,qCol,plan_col3d) |
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call gather(q,q_Row,plan_row3d) |
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call gather(q,q_Col,plan_col3d) |
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call gather(mu,muRow,plan_row3d) |
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call gather(mu,muCol,plan_col3d) |
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call gather(u_l,u_l_Row,plan_row3d) |
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call gather(u_l,u_l_Col,plan_col3d) |
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call gather(u_l,u_lRow,plan_row3d) |
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call gather(u_l,u_lCol,plan_col3d) |
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call gather(A,ARow,plan_row_rotation) |
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call gather(A,ACol,plan_col_rotation) |
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call gather(A,A_Row,plan_row_rotation) |
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call gather(A,A_Col,plan_col_rotation) |
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#endif |
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inner: do j = 1, ncol |
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Atype_j => identPtrListColumn(j)%this |
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call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
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call get_interatomic_vector(i,j,q_Row(:,i),q_Col(:,j),& |
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rxij,ryij,rzij,rijsq,r) |
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! skip the loop if the atoms are identical |
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do jnab = jbeg, jend |
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j = list(jnab) |
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Atype_j = identPtrListColumn(j)%this |
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call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
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call get_interatomic_vector(i,j,q_Row(:,i),q_Col(:,j),& |
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rxij,ryij,rzij,rijsq,r) |
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call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
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#endif |
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– |
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– |
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#ifdef IS_MPI |
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!!distribute forces |
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call scatter(fRow,fTemp1,plan_row3d) |
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call scatter(fCol,fTemp2,plan_col3d) |
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call scatter(f_Row,f,plan_row3d) |
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call scatter(f_Col,f_temp,plan_col3d) |
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do i = 1,nlocal |
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fTemp(1:3,i) = fTemp1(1:3,i) + fTemp2(1:3,i) |
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f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
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end do |
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if (do_torque) then |
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call scatter(tRow,tTemp1,plan_row3d) |
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call scatter(tCol,tTemp2,plan_col3d) |
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if (doTorque()) then |
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call scatter(t_Row,t,plan_row3d) |
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call scatter(t_Col,t_temp,plan_col3d) |
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do i = 1,nlocal |
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tTemp(1:3,i) = tTemp1(1:3,i) + tTemp2(1:3,i) |
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t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
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end do |
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endif |
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if (do_pot) then |
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! scatter/gather pot_row into the members of my column |
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call scatter(eRow,eTemp,plan_row) |
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call scatter(pot_Row, pot_Temp, plan_row) |
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! scatter/gather pot_local into all other procs |
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! add resultant to get total pot |
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do i = 1, nlocal |
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pe_local = pe_local + eTemp(i) |
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pot_local = pot_local + pot_Temp(i) |
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enddo |
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eTemp = 0.0E0_DP |
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call scatter(eCol,eTemp,plan_col) |
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pot_Temp = 0.0_DP |
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call scatter(pot_Col, pot_Temp, plan_col) |
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do i = 1, nlocal |
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pe_local = pe_local + eTemp(i) |
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pot_local = pot_local + pot_Temp(i) |
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enddo |
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pe = pe_local |
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pot = pot_local |
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endif |
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#else |
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! Copy local array into return array for c |
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f = f+fTemp |
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t = t+tTemp |
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#endif |
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potE = pe |
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if (doStress()) then |
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mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
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mpi_comm_world,mpi_err) |
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mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
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mpi_comm_world,mpi_err) |
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endif |
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#endif |
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if (do_stress) then |
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#ifdef IS_MPI |
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mpi_allreduce = (tau,tauTemp,9,mpi_double_precision,mpi_sum, & |
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mpi_comm_world,mpi_err) |
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#else |
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tau = tauTemp |
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#endif |
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if (doStress()) then |
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tau = tau_Temp |
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virial = virial_Temp |
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endif |
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end subroutine do_force_loop |
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!! Calculate any pre-force loop components and update nlist if necessary. |
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subroutine do_preForce(updateNlist) |
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logical, intent(inout) :: updateNlist |
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#ifdef IS_MPI |
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if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
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call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j,fx,fy,fz) |
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call do_lj_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
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pot, f) |
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endif |
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if (Atype_i%is_dp .and. Atype_j%is_dp) then |
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call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
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ulRow(:,i), ulCol(:,j), rt, rrf, pot) |
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call do_dipole_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
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rt, rrf, pot, u_l, f, t) |
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if (do_reaction_field) then |
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call accumulate_rf(i, j, r_ij, rflRow(:,i), rflCol(:j), & |
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ulRow(:i), ulCol(:,j), rt, rrf) |
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call accumulate_rf(i, j, r_ij, rt, rrf) |
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endif |
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endif |
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if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
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call getstickyforce(r,pot,dudr,ljAtype_i,ljAtype_j) |
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call getstickyforce(r, pot, dudr, Atype_i, Atype_j) |
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endif |
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#else |
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if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
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call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j,fx,fy,fz) |
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call do_lj_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
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pot, f) |
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endif |
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if (Atype_i%is_dp .and. Atype_j%is_dp) then |
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call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
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ul(:,i), ul(:,j), rt, rrf, pot) |
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call do_dipole_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
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rt, rrf, pot, u_l, f, t) |
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if (do_reaction_field) then |
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call accumulate_rf(i, j, r_ij, rfl(:,i), rfl(:j), & |
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ul(:,i), ul(:,j), rt, rrf) |
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call accumulate_rf(i, j, r_ij, rt, rrf) |
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endif |
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endif |
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if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
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call getstickyforce(r,pot,dudr,ljAtype_i,ljAtype_j) |
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call getstickyforce(r,pot,dudr, Atype_i, Atype_j) |
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endif |
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#endif |
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#ifdef IS_MPI |
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eRow(i) = eRow(i) + pot*0.5 |
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eCol(i) = eCol(i) + pot*0.5 |
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#else |
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pe = pe + pot |
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#endif |
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drdx = -rxij / r |
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drdy = -ryij / r |
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drdz = -rzij / r |
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fx = dudr * drdx |
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fy = dudr * drdy |
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fz = dudr * drdz |
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#ifdef IS_MPI |
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fCol(1,j) = fCol(1,j) - fx |
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fCol(2,j) = fCol(2,j) - fy |
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fCol(3,j) = fCol(3,j) - fz |
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fRow(1,j) = fRow(1,j) + fx |
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fRow(2,j) = fRow(2,j) + fy |
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fRow(3,j) = fRow(3,j) + fz |
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#else |
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fTemp(1,j) = fTemp(1,j) - fx |
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fTemp(2,j) = fTemp(2,j) - fy |
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fTemp(3,j) = fTemp(3,j) - fz |
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fTemp(1,i) = fTemp(1,i) + fx |
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fTemp(2,i) = fTemp(2,i) + fy |
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fTemp(3,i) = fTemp(3,i) + fz |
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#endif |
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if (do_stress) then |
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tauTemp(1) = tauTemp(1) + fx * rxij |
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tauTemp(2) = tauTemp(2) + fx * ryij |
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tauTemp(3) = tauTemp(3) + fx * rzij |
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tauTemp(4) = tauTemp(4) + fy * rxij |
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tauTemp(5) = tauTemp(5) + fy * ryij |
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tauTemp(6) = tauTemp(6) + fy * rzij |
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tauTemp(7) = tauTemp(7) + fz * rxij |
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tauTemp(8) = tauTemp(8) + fz * ryij |
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tauTemp(9) = tauTemp(9) + fz * rzij |
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endif |
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end subroutine do_pair |
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end subroutine zero_module_variables |
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#ifdef IS_MPI |
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!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
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!! We don't want 2 processors doing the same i j pair twice. |
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!! Also checks to see if i and j are the same particle. |
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function mpi_cycle_jLoop(i,j) result(do_cycle) |
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function checkExcludes(atom1,atom2) result(do_cycle) |
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!--------------- Arguments-------------------------- |
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! Index i |
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integer,intent(in) :: i |
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integer,intent(in) :: atom1 |
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! Index j |
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integer,intent(in) :: j |
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integer,intent(in), optional :: atom2 |
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! Result do_cycle |
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logical :: do_cycle |
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!--------------- Local variables-------------------- |
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integer :: tag_i |
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integer :: tag_j |
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!--------------- END DECLARATIONS------------------ |
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tag_i = tagRow(i) |
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> |
integer :: i |
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> |
!--------------- END DECLARATIONS------------------ |
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> |
do_cycle = .false. |
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> |
|
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> |
#ifdef IS_MPI |
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> |
tag_i = tagRow(atom1) |
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#else |
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tag_i = tag(atom1) |
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#endif |
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|
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!! Check global excludes first |
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if (.not. present(atom2)) then |
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do i = 1,nGlobalExcludes |
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if (excludeGlobal(i) == tag_i) then |
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do_cycle = .true. |
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return |
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end if |
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end do |
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return !! return after checking globals |
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end if |
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!! we return if j not present here. |
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tag_j = tagColumn(j) |
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do_cycle = .false. |
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if (tag_i == tag_j) then |
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do_cycle = .true. |
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else |
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if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
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endif |
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end function mpi_cycle_jLoop |
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#endif |
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do i = 1, nLocalExcludes |
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if (tag_i = excludes(1,i) .and. excludes(2,i) < 0) then |
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do_cycle = .true. |
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return |
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end if |
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end do |
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end function checkExcludes |
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end module do_Forces |
