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!! Corresponds to the force field defined in lj_FF.cpp |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: calc_LJ_FF.F90,v 1.2 2003-04-04 22:22:30 chuckv Exp $, $Date: 2003-04-04 22:22:30 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $ |
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!! @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 $ |
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module lj |
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use definitions |
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real( kind = dp ) :: t6 |
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real( kind = dp ) :: t12 |
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real( kind = dp ) :: delta |
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integer :: id1, id2 |
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if (rij.lt.LJ_rcut) then |
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dudr = 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
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drdx = -d(1) / rij |
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drdy = -d(2) / rij |
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drdz = -d(3) / rij |
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drdx = d(1) / rij |
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drdy = d(2) / rij |
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drdz = d(3) / rij |
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fx = dudr * drdx |
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fy = dudr * drdy |
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#endif |
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if (do_stress) then |
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tau_Temp(1) = tau_Temp(1) + fx * d(1) |
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tau_Temp(2) = tau_Temp(2) + fx * d(2) |
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tau_Temp(3) = tau_Temp(3) + fx * d(3) |
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tau_Temp(4) = tau_Temp(4) + fy * d(1) |
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tau_Temp(5) = tau_Temp(5) + fy * d(2) |
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tau_Temp(6) = tau_Temp(6) + fy * d(3) |
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tau_Temp(7) = tau_Temp(7) + fz * d(1) |
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tau_Temp(8) = tau_Temp(8) + fz * d(2) |
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tau_Temp(9) = tau_Temp(9) + fz * d(3) |
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virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
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#ifdef IS_MPI |
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id1 = tagRow(atom1) |
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id2 = tagColumn(atom2) |
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#else |
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id1 = atom1 |
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id2 = atom2 |
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#endif |
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if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
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tau_Temp(1) = tau_Temp(1) + fx * d(1) |
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tau_Temp(2) = tau_Temp(2) + fx * d(2) |
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tau_Temp(3) = tau_Temp(3) + fx * d(3) |
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tau_Temp(4) = tau_Temp(4) + fy * d(1) |
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tau_Temp(5) = tau_Temp(5) + fy * d(2) |
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tau_Temp(6) = tau_Temp(6) + fy * d(3) |
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tau_Temp(7) = tau_Temp(7) + fz * d(1) |
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tau_Temp(8) = tau_Temp(8) + fz * d(2) |
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tau_Temp(9) = tau_Temp(9) + fz * d(3) |
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virial_Temp = virial_Temp + & |
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(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
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else |
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write(0,*) 'skipping ', id1, id2, molMembershipList(id1), molMembershipList(id2) |
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endif |
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endif |
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endif |