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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 1.29 2005-08-11 21:04:03 gezelter Exp $, $Date: 2005-08-11 21:04:03 $, $Name: not supported by cvs2svn $, $Revision: 1.29 $ |
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!! @version $Id: doForces.F90,v 1.31 2005-08-26 16:36:16 gezelter Exp $, $Date: 2005-08-26 16:36:16 $, $Name: not supported by cvs2svn $, $Revision: 1.31 $ |
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module doForces |
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logical :: j_is_GB |
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logical :: j_is_EAM |
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logical :: j_is_Shape |
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real(kind=dp) :: myRcut |
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status = 0 |
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if (.not. associated(atypes)) then |
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haveInteractionHash = .true. |
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end subroutine createInteractionHash |
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subroutine createGtypeCutoffMap() |
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subroutine createGtypeCutoffMap(stat) |
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integer, intent(out), optional :: stat |
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logical :: i_is_LJ |
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logical :: i_is_Elect |
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logical :: i_is_Sticky |
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logical :: i_is_EAM |
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logical :: i_is_Shape |
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integer :: myStatus, nAtypes |
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integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
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integer :: n_in_i |
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real(kind=dp):: thisSigma, bigSigma, thisRcut |
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real(kind=dp) :: biggestAtypeCutoff |
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stat = 0 |
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if (.not. haveInteractionHash) then |
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endif |
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nAtypes = getSize(atypes) |
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do i = 1, nAtypes |
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call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
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call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
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call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
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call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
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call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
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call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
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call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
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if (i_is_LJ) then |
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thisCut = getSigma(i) * DEFAULT_SIGMA_MULTIPLIER |
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if (thisCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisCut |
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if (SimHasAtype(i)) then |
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call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
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call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
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call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
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call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
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call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
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call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
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call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
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if (i_is_LJ) then |
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thisRcut = getSigma(i) * 2.5_dp |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
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if (i_is_Elect) then |
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thisRcut = defaultRcut |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
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if (i_is_Sticky) then |
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thisRcut = getStickyCut(i) |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
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if (i_is_StickyP) then |
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thisRcut = getStickyPowerCut(i) |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
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if (i_is_GB) then |
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thisRcut = getGayBerneCut(i) |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
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if (i_is_EAM) then |
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thisRcut = getEAMCut(i) |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
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if (i_is_Shape) then |
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thisRcut = getShapeCut(i) |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
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if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
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biggestAtypeCutoff = atypeMaxCutoff(i) |
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endif |
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endif |
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if (i_is_Elect) then |
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thisCut = |
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enddo |
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istart = 1 |
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#ifdef IS_MPI |
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iend = nGroupsInRow |
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#else |
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iend = nGroups |
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#endif |
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outer: do i = istart, iend |
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n_in_i = groupStartRow(i+1) - groupStartRow(i) |
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#ifdef IS_MPI |
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jstart = 1 |
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jend = nGroupsInCol |
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#else |
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jstart = i+1 |
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jend = nGroups |
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#endif |
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enddo outer |
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haveGtypeCutoffMap = .true. |
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end subroutine createGtypeCutoffMap |
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cutoffPolicy = cutPolicy |
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call createGtypeCutoffMap() |
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end subroutine setDefaultCutoffs |
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end subroutine setCutoffPolicy |
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subroutine setSimVariables() |
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iend = nGroups - 1 |
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#endif |
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outer: do i = istart, iend |
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#ifdef IS_MPI |
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me_i = atid_row(i) |
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#else |
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me_i = atid(i) |
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#endif |
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if (update_nlist) point(i) = nlist + 1 |
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