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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2432 by chuckv, Tue Nov 15 16:01:06 2005 UTC vs.
Revision 3133 by chuckv, Tue May 22 19:30:27 2007 UTC

# Line 45 | Line 45
45  
46   !! @author Charles F. Vardeman II
47   !! @author Matthew Meineke
48 < !! @version $Id: doForces.F90,v 1.68 2005-11-15 16:01:06 chuckv Exp $, $Date: 2005-11-15 16:01:06 $, $Name: not supported by cvs2svn $, $Revision: 1.68 $
48 > !! @version $Id: doForces.F90,v 1.90 2007-05-22 19:30:27 chuckv Exp $, $Date: 2007-05-22 19:30:27 $, $Name: not supported by cvs2svn $, $Revision: 1.90 $
49  
50  
51   module doForces
# Line 72 | Line 72 | module doForces
72    PRIVATE
73  
74   #define __FORTRAN90
75 – #include "UseTheForce/fSwitchingFunction.h"
75   #include "UseTheForce/fCutoffPolicy.h"
76   #include "UseTheForce/DarkSide/fInteractionMap.h"
77   #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
78  
80 –
79    INTEGER, PARAMETER:: PREPAIR_LOOP = 1
80    INTEGER, PARAMETER:: PAIR_LOOP    = 2
81  
# Line 87 | Line 85 | module doForces
85    logical, save :: haveInteractionHash = .false.
86    logical, save :: haveGtypeCutoffMap = .false.
87    logical, save :: haveDefaultCutoffs = .false.
88 <  logical, save :: haveRlist = .false.
88 >  logical, save :: haveSkinThickness = .false.
89 >  logical, save :: haveElectrostaticSummationMethod = .false.
90 >  logical, save :: haveCutoffPolicy = .false.
91 >  logical, save :: VisitCutoffsAfterComputing = .false.
92 >  logical, save :: do_box_dipole = .false.
93  
94    logical, save :: FF_uses_DirectionalAtoms
95    logical, save :: FF_uses_Dipoles
# Line 104 | Line 106 | module doForces
106    logical, save :: SIM_requires_postpair_calc
107    logical, save :: SIM_requires_prepair_calc
108    logical, save :: SIM_uses_PBC
109 +  logical, save :: SIM_uses_AtomicVirial
110  
111    integer, save :: electrostaticSummationMethod
112 +  integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
113  
114 +  real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut
115 +  real(kind=dp), save :: skinThickness
116 +  logical, save :: defaultDoShiftPot
117 +  logical, save :: defaultDoShiftFrc
118 +
119    public :: init_FF
120 <  public :: setDefaultCutoffs
120 >  public :: setCutoffs
121 >  public :: cWasLame
122 >  public :: setElectrostaticMethod
123 >  public :: setBoxDipole
124 >  public :: getBoxDipole
125 >  public :: setCutoffPolicy
126 >  public :: setSkinThickness
127    public :: do_force_loop
113 –  public :: createInteractionHash
114 –  public :: createGtypeCutoffMap
115 –  public :: getStickyCut
116 –  public :: getStickyPowerCut
117 –  public :: getGayBerneCut
118 –  public :: getEAMCut
119 –  public :: getShapeCut
128  
129   #ifdef PROFILE
130    public :: getforcetime
# Line 144 | Line 152 | module doForces
152    end type gtypeCutoffs
153    type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
154  
155 <  integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
156 <  real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
149 <  real(kind=dp),save :: listSkin
150 <  
155 >  real(kind=dp), dimension(3) :: boxDipole
156 >
157   contains
158  
159 <  subroutine createInteractionHash(status)
159 >  subroutine createInteractionHash()
160      integer :: nAtypes
155 –    integer, intent(out) :: status
161      integer :: i
162      integer :: j
163      integer :: iHash
# Line 177 | Line 182 | contains
182      logical :: j_is_MEAM
183      real(kind=dp) :: myRcut
184  
180 –
181 –    status = 0  
182 –
185      if (.not. associated(atypes)) then
186 <       call handleError("atype", "atypes was not present before call of createInteractionHash!")
185 <       status = -1
186 >       call handleError("doForces", "atypes was not present before call of createInteractionHash!")
187         return
188      endif
189      
190      nAtypes = getSize(atypes)
191      
192      if (nAtypes == 0) then
193 <       status = -1
193 >       call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
194         return
195      end if
196  
# Line 276 | Line 277 | contains
277      haveInteractionHash = .true.
278    end subroutine createInteractionHash
279  
280 <  subroutine createGtypeCutoffMap(stat)
280 >  subroutine createGtypeCutoffMap()
281  
281 –    integer, intent(out), optional :: stat
282      logical :: i_is_LJ
283      logical :: i_is_Elect
284      logical :: i_is_Sticky
# Line 286 | Line 286 | contains
286      logical :: i_is_GB
287      logical :: i_is_EAM
288      logical :: i_is_Shape
289 +    logical :: i_is_SC
290      logical :: GtypeFound
291  
292      integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
# Line 293 | Line 294 | contains
294      integer :: nGroupsInRow
295      integer :: nGroupsInCol
296      integer :: nGroupTypesRow,nGroupTypesCol
297 <    real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin
297 >    real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
298      real(kind=dp) :: biggestAtypeCutoff
299  
299 –    stat = 0
300      if (.not. haveInteractionHash) then
301 <       call createInteractionHash(myStatus)      
302 <       if (myStatus .ne. 0) then
303 <          write(default_error, *) 'createInteractionHash failed in doForces!'
304 <          stat = -1
305 <          return
306 <       endif
301 >       call createInteractionHash()      
302      endif
303   #ifdef IS_MPI
304      nGroupsInRow = getNgroupsInRow(plan_group_row)
# Line 321 | Line 316 | contains
316            call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
317            call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
318            call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
319 <          
319 >          call getElementProperty(atypes, i, "is_SC", i_is_SC)
320  
321            if (haveDefaultCutoffs) then
322               atypeMaxCutoff(i) = defaultRcut
# Line 354 | Line 349 | contains
349                  thisRcut = getShapeCut(i)
350                  if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
351               endif
352 +             if (i_is_SC) then
353 +                thisRcut = getSCCut(i)
354 +                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
355 +             endif
356            endif
357 <          
359 <          
357 >                    
358            if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
359               biggestAtypeCutoff = atypeMaxCutoff(i)
360            endif
361  
362         endif
363      enddo
366 –  
367 –
364      
365      istart = 1
366      jstart = 1
# Line 408 | Line 404 | contains
404         allocate(groupToGtypeCol(jend))
405      end if
406  
407 <    if(.not.associated(groupToGtypeCol)) then
408 <       allocate(groupToGtypeCol(jend))
407 >    if(.not.associated(groupMaxCutoffCol)) then
408 >       allocate(groupMaxCutoffCol(jend))
409      else
410 <       deallocate(groupToGtypeCol)
411 <       allocate(groupToGtypeCol(jend))
410 >       deallocate(groupMaxCutoffCol)
411 >       allocate(groupMaxCutoffCol(jend))
412      end if
413      if(.not.associated(gtypeMaxCutoffCol)) then
414         allocate(gtypeMaxCutoffCol(jend))
# Line 433 | Line 429 | contains
429      !! largest cutoff for any atypes present in this group.  We also
430      !! create gtypes at this point.
431      
432 <    tol = 1.0d-6
432 >    tol = 1.0e-6_dp
433      nGroupTypesRow = 0
434 <
434 >    nGroupTypesCol = 0
435      do i = istart, iend      
436         n_in_i = groupStartRow(i+1) - groupStartRow(i)
437         groupMaxCutoffRow(i) = 0.0_dp
# Line 450 | Line 446 | contains
446               groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
447            endif          
448         enddo
453 –
449         if (nGroupTypesRow.eq.0) then
450            nGroupTypesRow = nGroupTypesRow + 1
451            gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
# Line 513 | Line 508 | contains
508      groupMaxCutoffCol => groupMaxCutoffRow
509   #endif
510  
516 –
517 –
518 –
519 –
511      !! allocate the gtypeCutoffMap here.
512      allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
513      !! then we do a double loop over all the group TYPES to find the cutoff
514      !! map between groups of two types
515      tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
516  
517 <    do i = 1, nGroupTypesRow
517 >    do i = 1, nGroupTypesRow      
518         do j = 1, nGroupTypesCol
519        
520            select case(cutoffPolicy)
# Line 538 | Line 529 | contains
529               return
530            end select
531            gtypeCutoffMap(i,j)%rcut = thisRcut
532 +          
533 +          if (thisRcut.gt.largestRcut) largestRcut = thisRcut
534 +
535            gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
542 –          skin = defaultRlist - defaultRcut
543 –          listSkin = skin ! set neighbor list skin thickness
544 –          gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
536  
537 +          if (.not.haveSkinThickness) then
538 +             skinThickness = 1.0_dp
539 +          endif
540 +
541 +          gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
542 +
543            ! sanity check
544  
545            if (haveDefaultCutoffs) then
# Line 552 | Line 549 | contains
549            endif
550         enddo
551      enddo
552 +
553      if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
554      if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
555      if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
# Line 565 | Line 563 | contains
563      haveGtypeCutoffMap = .true.
564     end subroutine createGtypeCutoffMap
565  
566 <   subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
569 <     real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
570 <     integer, intent(in) :: cutPolicy
566 >   subroutine setCutoffs(defRcut, defRsw, defSP, defSF)
567  
568 +     real(kind=dp),intent(in) :: defRcut, defRsw
569 +     logical, intent(in) :: defSP, defSF
570 +     character(len = statusMsgSize) :: errMsg
571 +     integer :: localError
572 +
573       defaultRcut = defRcut
574       defaultRsw = defRsw
575 <     defaultRlist = defRlist
576 <     cutoffPolicy = cutPolicy
575 >    
576 >     defaultDoShiftPot = defSP
577 >     defaultDoShiftFrc = defSF
578  
579 +     if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
580 +        if (defaultDoShiftFrc) then
581 +           write(errMsg, *) &
582 +                'cutoffRadius and switchingRadius are set to the', newline &
583 +                // tab, 'same value.  OOPSE will use shifted force', newline &
584 +                // tab, 'potentials instead of switching functions.'
585 +          
586 +           call handleInfo("setCutoffs", errMsg)
587 +        else
588 +           write(errMsg, *) &
589 +                'cutoffRadius and switchingRadius are set to the', newline &
590 +                // tab, 'same value.  OOPSE will use shifted', newline &
591 +                // tab, 'potentials instead of switching functions.'
592 +          
593 +           call handleInfo("setCutoffs", errMsg)
594 +          
595 +           defaultDoShiftPot = .true.
596 +        endif
597 +                
598 +     endif
599 +    
600 +     localError = 0
601 +     call setLJDefaultCutoff( defaultRcut, defaultDoShiftPot, &
602 +          defaultDoShiftFrc )
603 +     call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
604 +     call setCutoffEAM( defaultRcut )
605 +     call setCutoffSC( defaultRcut )
606 +     call set_switch(defaultRsw, defaultRcut)
607 +     call setHmatDangerousRcutValue(defaultRcut)
608 +        
609       haveDefaultCutoffs = .true.
610 <   end subroutine setDefaultCutoffs
610 >     haveGtypeCutoffMap = .false.
611  
612 <   subroutine setCutoffPolicy(cutPolicy)
612 >   end subroutine setCutoffs
613  
614 +   subroutine cWasLame()
615 +    
616 +     VisitCutoffsAfterComputing = .true.
617 +     return
618 +    
619 +   end subroutine cWasLame
620 +  
621 +   subroutine setCutoffPolicy(cutPolicy)
622 +    
623       integer, intent(in) :: cutPolicy
624 +    
625       cutoffPolicy = cutPolicy
626 <     call createGtypeCutoffMap()
626 >     haveCutoffPolicy = .true.
627 >     haveGtypeCutoffMap = .false.
628 >    
629     end subroutine setCutoffPolicy
586 –    
630      
631 <  subroutine setSimVariables()
589 <    SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
590 <    SIM_uses_EAM = SimUsesEAM()
591 <    SIM_uses_SC  = SimUsesSC()
592 <    SIM_requires_postpair_calc = SimRequiresPostpairCalc()
593 <    SIM_requires_prepair_calc = SimRequiresPrepairCalc()
594 <    SIM_uses_PBC = SimUsesPBC()
631 >   subroutine setBoxDipole()
632  
633 <    haveSIMvariables = .true.
633 >     do_box_dipole = .true.
634 >    
635 >   end subroutine setBoxDipole
636  
637 <    return
599 <  end subroutine setSimVariables
637 >   subroutine getBoxDipole( box_dipole )
638  
639 +     real(kind=dp), intent(inout), dimension(3) :: box_dipole
640 +
641 +     box_dipole = boxDipole
642 +
643 +   end subroutine getBoxDipole
644 +
645 +   subroutine setElectrostaticMethod( thisESM )
646 +
647 +     integer, intent(in) :: thisESM
648 +
649 +     electrostaticSummationMethod = thisESM
650 +     haveElectrostaticSummationMethod = .true.
651 +    
652 +   end subroutine setElectrostaticMethod
653 +
654 +   subroutine setSkinThickness( thisSkin )
655 +    
656 +     real(kind=dp), intent(in) :: thisSkin
657 +    
658 +     skinThickness = thisSkin
659 +     haveSkinThickness = .true.    
660 +     haveGtypeCutoffMap = .false.
661 +    
662 +   end subroutine setSkinThickness
663 +      
664 +   subroutine setSimVariables()
665 +     SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
666 +     SIM_uses_EAM = SimUsesEAM()
667 +     SIM_requires_postpair_calc = SimRequiresPostpairCalc()
668 +     SIM_requires_prepair_calc = SimRequiresPrepairCalc()
669 +     SIM_uses_PBC = SimUsesPBC()
670 +     SIM_uses_SC = SimUsesSC()
671 +     SIM_uses_AtomicVirial = SimUsesAtomicVirial()
672 +
673 +     haveSIMvariables = .true.
674 +    
675 +     return
676 +   end subroutine setSimVariables
677 +
678    subroutine doReadyCheck(error)
679      integer, intent(out) :: error
603 –
680      integer :: myStatus
681  
682      error = 0
683  
684      if (.not. haveInteractionHash) then      
685 <       myStatus = 0      
610 <       call createInteractionHash(myStatus)      
611 <       if (myStatus .ne. 0) then
612 <          write(default_error, *) 'createInteractionHash failed in doForces!'
613 <          error = -1
614 <          return
615 <       endif
685 >       call createInteractionHash()      
686      endif
687  
688      if (.not. haveGtypeCutoffMap) then        
689 <       myStatus = 0      
620 <       call createGtypeCutoffMap(myStatus)      
621 <       if (myStatus .ne. 0) then
622 <          write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
623 <          error = -1
624 <          return
625 <       endif
689 >       call createGtypeCutoffMap()      
690      endif
691  
692 +    if (VisitCutoffsAfterComputing) then
693 +       call set_switch(largestRcut, largestRcut)      
694 +       call setHmatDangerousRcutValue(largestRcut)
695 +       call setCutoffEAM(largestRcut)
696 +       call setCutoffSC(largestRcut)
697 +       VisitCutoffsAfterComputing = .false.
698 +    endif
699 +
700      if (.not. haveSIMvariables) then
701         call setSimVariables()
702      endif
631 –
632 –  !  if (.not. haveRlist) then
633 –  !     write(default_error, *) 'rList has not been set in doForces!'
634 –  !     error = -1
635 –  !     return
636 –  !  endif
703  
704      if (.not. haveNeighborList) then
705         write(default_error, *) 'neighbor list has not been initialized in doForces!'
706         error = -1
707         return
708      end if
709 <
709 >    
710      if (.not. haveSaneForceField) then
711         write(default_error, *) 'Force Field is not sane in doForces!'
712         error = -1
713         return
714      end if
715 <
715 >    
716   #ifdef IS_MPI
717      if (.not. isMPISimSet()) then
718         write(default_error,*) "ERROR: mpiSimulation has not been initialized!"
# Line 658 | Line 724 | contains
724    end subroutine doReadyCheck
725  
726  
727 <  subroutine init_FF(thisESM, thisStat)
727 >  subroutine init_FF(thisStat)
728  
663 –    integer, intent(in) :: thisESM
729      integer, intent(out) :: thisStat  
730      integer :: my_status, nMatches
731      integer, pointer :: MatchList(:) => null()
# Line 668 | Line 733 | contains
733      !! assume things are copacetic, unless they aren't
734      thisStat = 0
735  
671 –    electrostaticSummationMethod = thisESM
672 –
736      !! init_FF is called *after* all of the atom types have been
737      !! defined in atype_module using the new_atype subroutine.
738      !!
# Line 680 | Line 743 | contains
743      FF_uses_Dipoles = .false.
744      FF_uses_GayBerne = .false.
745      FF_uses_EAM = .false.
746 +    FF_uses_SC = .false.
747  
748      call getMatchingElementList(atypes, "is_Directional", .true., &
749           nMatches, MatchList)
# Line 696 | Line 760 | contains
760      call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
761      if (nMatches .gt. 0) FF_uses_EAM = .true.
762  
763 +    call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
764 +    if (nMatches .gt. 0) FF_uses_SC = .true.
765  
766 +
767      haveSaneForceField = .true.
768  
769      if (FF_uses_EAM) then
# Line 761 | Line 828 | contains
828      integer :: istart, iend
829      integer :: ia, jb, atom1, atom2
830      integer :: nlist
831 <    real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
831 >    real( kind = DP ) :: ratmsq, rgrpsq, rgrp, rag, vpair, vij
832      real( kind = DP ) :: sw, dswdr, swderiv, mf
833      real( kind = DP ) :: rVal
834 <    real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
835 <    real(kind=dp) :: rfpot, mu_i, virial
834 >    real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij, fg, dag
835 >    real(kind=dp) :: rfpot, mu_i
836 >    real(kind=dp):: rCut
837      integer :: me_i, me_j, n_in_i, n_in_j
838      logical :: is_dp_i
839      integer :: neighborListSize
# Line 775 | Line 843 | contains
843      integer :: loopStart, loopEnd, loop
844      integer :: iHash
845      integer :: i1
778 –  
846  
847 +    !! the variables for the box dipole moment
848 + #ifdef IS_MPI
849 +    integer :: pChgCount_local
850 +    integer :: nChgCount_local
851 +    real(kind=dp) :: pChg_local
852 +    real(kind=dp) :: nChg_local
853 +    real(kind=dp), dimension(3) :: pChgPos_local
854 +    real(kind=dp), dimension(3) :: nChgPos_local
855 +    real(kind=dp), dimension(3) :: dipVec_local
856 + #endif
857 +    integer :: pChgCount
858 +    integer :: nChgCount
859 +    real(kind=dp) :: pChg
860 +    real(kind=dp) :: nChg
861 +    real(kind=dp) :: chg_value
862 +    real(kind=dp), dimension(3) :: pChgPos
863 +    real(kind=dp), dimension(3) :: nChgPos
864 +    real(kind=dp), dimension(3) :: dipVec
865 +    real(kind=dp), dimension(3) :: chgVec
866 +
867 +    !! initialize box dipole variables
868 +    if (do_box_dipole) then
869 + #ifdef IS_MPI
870 +       pChg_local = 0.0_dp
871 +       nChg_local = 0.0_dp
872 +       pChgCount_local = 0
873 +       nChgCount_local = 0
874 +       do i=1, 3
875 +          pChgPos_local = 0.0_dp
876 +          nChgPos_local = 0.0_dp
877 +          dipVec_local = 0.0_dp
878 +       enddo
879 + #endif
880 +       pChg = 0.0_dp
881 +       nChg = 0.0_dp
882 +       pChgCount = 0
883 +       nChgCount = 0
884 +       chg_value = 0.0_dp
885 +      
886 +       do i=1, 3
887 +          pChgPos(i) = 0.0_dp
888 +          nChgPos(i) = 0.0_dp
889 +          dipVec(i) = 0.0_dp
890 +          chgVec(i) = 0.0_dp
891 +          boxDipole(i) = 0.0_dp
892 +       enddo
893 +    endif
894 +
895      !! initialize local variables  
896  
897   #ifdef IS_MPI
# Line 839 | Line 954 | contains
954         ! (but only on the first time through):
955         if (loop .eq. loopStart) then
956   #ifdef IS_MPI
957 <          call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
957 >          call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
958                 update_nlist)
959   #else
960 <          call checkNeighborList(nGroups, q_group, listSkin, &
960 >          call checkNeighborList(nGroups, q_group, skinThickness, &
961                 update_nlist)
962   #endif
963         endif
# Line 922 | Line 1037 | contains
1037  
1038                     list(nlist) = j
1039                  endif
1040 <                
1040 >                
1041                  if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
1042  
1043 +                   rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
1044                     if (loop .eq. PAIR_LOOP) then
1045 <                      vij = 0.0d0
1046 <                      fij(1:3) = 0.0d0
1045 >                      vij = 0.0_dp
1046 >                      fij(1) = 0.0_dp
1047 >                      fij(2) = 0.0_dp
1048 >                      fij(3) = 0.0_dp
1049                     endif
1050                    
1051 <                   call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
934 <                        in_switching_region)
1051 >                   call get_switch(rgrpsq, sw, dswdr,rgrp, in_switching_region)
1052                    
1053                     n_in_j = groupStartCol(j+1) - groupStartCol(j)
1054                    
# Line 946 | Line 1063 | contains
1063                           if (skipThisPair(atom1, atom2))  cycle inner
1064                          
1065                           if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
1066 <                            d_atm(1:3) = d_grp(1:3)
1066 >                            d_atm(1) = d_grp(1)
1067 >                            d_atm(2) = d_grp(2)
1068 >                            d_atm(3) = d_grp(3)
1069                              ratmsq = rgrpsq
1070                           else
1071   #ifdef IS_MPI
# Line 961 | Line 1080 | contains
1080                           if (loop .eq. PREPAIR_LOOP) then
1081   #ifdef IS_MPI                      
1082                              call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1083 <                                 rgrpsq, d_grp, do_pot, do_stress, &
1083 >                                 rgrpsq, d_grp, rCut, do_pot, do_stress, &
1084                                   eFrame, A, f, t, pot_local)
1085   #else
1086                              call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1087 <                                 rgrpsq, d_grp, do_pot, do_stress, &
1087 >                                 rgrpsq, d_grp, rCut, do_pot, do_stress, &
1088                                   eFrame, A, f, t, pot)
1089   #endif                                              
1090                           else
1091   #ifdef IS_MPI                      
1092                              call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1093                                   do_pot, eFrame, A, f, t, pot_local, vpair, &
1094 <                                 fpair, d_grp, rgrp)
1094 >                                 fpair, d_grp, rgrp, rCut)
1095   #else
1096                              call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1097                                   do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1098 <                                 d_grp, rgrp)
1098 >                                 d_grp, rgrp, rCut)
1099   #endif
1100                              vij = vij + vpair
1101 <                            fij(1:3) = fij(1:3) + fpair(1:3)
1101 >                            fij(1) = fij(1) + fpair(1)
1102 >                            fij(2) = fij(2) + fpair(2)
1103 >                            fij(3) = fij(3) + fpair(3)
1104 >                            if (do_stress) then
1105 >                               call add_stress_tensor(d_atm, fpair, tau)
1106 >                            endif
1107                           endif
1108                        enddo inner
1109                     enddo
# Line 987 | Line 1111 | contains
1111                     if (loop .eq. PAIR_LOOP) then
1112                        if (in_switching_region) then
1113                           swderiv = vij*dswdr/rgrp
1114 <                         fij(1) = fij(1) + swderiv*d_grp(1)
1115 <                         fij(2) = fij(2) + swderiv*d_grp(2)
1116 <                         fij(3) = fij(3) + swderiv*d_grp(3)
1114 >                         fg = swderiv*d_grp
1115 >
1116 >                         fij(1) = fij(1) + fg(1)
1117 >                         fij(2) = fij(2) + fg(2)
1118 >                         fij(3) = fij(3) + fg(3)
1119                          
1120 +                         if (do_stress .and. (n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
1121 +                            call add_stress_tensor(d_atm, fg, tau)
1122 +                         endif  
1123 +                        
1124                           do ia=groupStartRow(i), groupStartRow(i+1)-1
1125                              atom1=groupListRow(ia)
1126                              mf = mfactRow(atom1)
1127 +                            ! fg is the force on atom ia due to cutoff group's
1128 +                            ! presence in switching region
1129 +                            fg = swderiv*d_grp*mf
1130   #ifdef IS_MPI
1131 <                            f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1132 <                            f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1133 <                            f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1131 >                            f_Row(1,atom1) = f_Row(1,atom1) + fg(1)
1132 >                            f_Row(2,atom1) = f_Row(2,atom1) + fg(2)
1133 >                            f_Row(3,atom1) = f_Row(3,atom1) + fg(3)
1134   #else
1135 <                            f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1136 <                            f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1137 <                            f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1135 >                            f(1,atom1) = f(1,atom1) + fg(1)
1136 >                            f(2,atom1) = f(2,atom1) + fg(2)
1137 >                            f(3,atom1) = f(3,atom1) + fg(3)
1138   #endif
1139 +                            if (n_in_i .gt. 1) then
1140 +                               if (do_stress.and.SIM_uses_AtomicVirial) then
1141 +                                  ! find the distance between the atom and the center of
1142 +                                  ! the cutoff group:
1143 + #ifdef IS_MPI
1144 +                                  call get_interatomic_vector(q_Row(:,atom1), &
1145 +                                       q_group_Row(:,i), dag, rag)
1146 + #else
1147 +                                  call get_interatomic_vector(q(:,atom1), &
1148 +                                       q_group(:,i), dag, rag)
1149 + #endif
1150 +                                  call add_stress_tensor(dag,fg,tau)
1151 +                               endif
1152 +                            endif
1153                           enddo
1154                          
1155                           do jb=groupStartCol(j), groupStartCol(j+1)-1
1156                              atom2=groupListCol(jb)
1157                              mf = mfactCol(atom2)
1158 +                            ! fg is the force on atom jb due to cutoff group's
1159 +                            ! presence in switching region
1160 +                            fg = -swderiv*d_grp*mf
1161   #ifdef IS_MPI
1162 <                            f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1163 <                            f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1164 <                            f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1162 >                            f_Col(1,atom2) = f_Col(1,atom2) + fg(1)
1163 >                            f_Col(2,atom2) = f_Col(2,atom2) + fg(2)
1164 >                            f_Col(3,atom2) = f_Col(3,atom2) + fg(3)
1165   #else
1166 <                            f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1167 <                            f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1168 <                            f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1166 >                            f(1,atom2) = f(1,atom2) + fg(1)
1167 >                            f(2,atom2) = f(2,atom2) + fg(2)
1168 >                            f(3,atom2) = f(3,atom2) + fg(3)
1169   #endif
1170 +                            if (n_in_j .gt. 1) then
1171 +                               if (do_stress.and.SIM_uses_AtomicVirial) then
1172 +                                  ! find the distance between the atom and the center of
1173 +                                  ! the cutoff group:
1174 + #ifdef IS_MPI
1175 +                                  call get_interatomic_vector(q_Col(:,atom2), &
1176 +                                       q_group_Col(:,j), dag, rag)
1177 + #else
1178 +                                  call get_interatomic_vector(q(:,atom2), &
1179 +                                       q_group(:,j), dag, rag)
1180 + #endif
1181 +                                  call add_stress_tensor(dag,fg,tau)                              
1182 +                               endif
1183 +                            endif                            
1184                           enddo
1185                        endif
1022 –
1023 –                      if (do_stress) call add_stress_tensor(d_grp, fij)
1186                     endif
1187                  endif
1188               endif
# Line 1043 | Line 1205 | contains
1205         endif
1206  
1207         if (loop .eq. PREPAIR_LOOP) then
1208 + #ifdef IS_MPI
1209 +          call do_preforce(nlocal, pot_local)
1210 + #else
1211            call do_preforce(nlocal, pot)
1212 + #endif
1213         endif
1214  
1215      enddo
# Line 1140 | Line 1306 | contains
1306                  
1307                  ! prevent overcounting of the skips
1308                  if (i.lt.j) then
1309 <                   call get_interatomic_vector(q(:,i), &
1310 <                        q(:,j), d_atm, ratmsq)
1311 <                   rVal = dsqrt(ratmsq)
1146 <                   call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1147 <                        in_switching_region)
1309 >                   call get_interatomic_vector(q(:,i), q(:,j), d_atm, ratmsq)
1310 >                   rVal = sqrt(ratmsq)
1311 >                   call get_switch(ratmsq, sw, dswdr, rVal,in_switching_region)
1312   #ifdef IS_MPI
1313                     call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1314                          vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
# Line 1155 | Line 1319 | contains
1319                  endif
1320               enddo
1321            endif
1322 +
1323 +          if (do_box_dipole) then
1324 + #ifdef IS_MPI
1325 +             call accumulate_box_dipole(i, eFrame, q(:,i), pChg_local, &
1326 +                  nChg_local, pChgPos_local, nChgPos_local, dipVec_local, &
1327 +                  pChgCount_local, nChgCount_local)
1328 + #else
1329 +             call accumulate_box_dipole(i, eFrame, q(:,i), pChg, nChg, &
1330 +                  pChgPos, nChgPos, dipVec, pChgCount, nChgCount)
1331 + #endif
1332 +          endif
1333         enddo
1334      endif
1335 <    
1335 >
1336   #ifdef IS_MPI
1162 –    
1337      if (do_pot) then
1338 <       call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1338 > #ifdef SINGLE_PRECISION
1339 >       call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_real,mpi_sum, &
1340              mpi_comm_world,mpi_err)            
1341 + #else
1342 +       call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision, &
1343 +            mpi_sum, mpi_comm_world,mpi_err)            
1344 + #endif
1345      endif
1346 <    
1347 <    if (do_stress) then
1348 <       call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1349 <            mpi_comm_world,mpi_err)
1350 <       call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1351 <            mpi_comm_world,mpi_err)
1352 <    endif
1353 <    
1346 >        
1347 >    if (do_box_dipole) then
1348 >
1349 > #ifdef SINGLE_PRECISION
1350 >       call mpi_allreduce(pChg_local, pChg, 1, mpi_real, mpi_sum, &
1351 >            mpi_comm_world, mpi_err)
1352 >       call mpi_allreduce(nChg_local, nChg, 1, mpi_real, mpi_sum, &
1353 >            mpi_comm_world, mpi_err)
1354 >       call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer, mpi_sum,&
1355 >            mpi_comm_world, mpi_err)
1356 >       call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer, mpi_sum,&
1357 >            mpi_comm_world, mpi_err)
1358 >       call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_real, mpi_sum, &
1359 >            mpi_comm_world, mpi_err)
1360 >       call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_real, mpi_sum, &
1361 >            mpi_comm_world, mpi_err)
1362 >       call mpi_allreduce(dipVec_local, dipVec, 3, mpi_real, mpi_sum, &
1363 >            mpi_comm_world, mpi_err)
1364   #else
1365 <    
1366 <    if (do_stress) then
1367 <       tau = tau_Temp
1368 <       virial = virial_Temp
1365 >       call mpi_allreduce(pChg_local, pChg, 1, mpi_double_precision, mpi_sum, &
1366 >            mpi_comm_world, mpi_err)
1367 >       call mpi_allreduce(nChg_local, nChg, 1, mpi_double_precision, mpi_sum, &
1368 >            mpi_comm_world, mpi_err)
1369 >       call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer,&
1370 >            mpi_sum, mpi_comm_world, mpi_err)
1371 >       call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer,&
1372 >            mpi_sum, mpi_comm_world, mpi_err)
1373 >       call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_double_precision, &
1374 >            mpi_sum, mpi_comm_world, mpi_err)
1375 >       call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_double_precision, &
1376 >            mpi_sum, mpi_comm_world, mpi_err)
1377 >       call mpi_allreduce(dipVec_local, dipVec, 3, mpi_double_precision, &
1378 >            mpi_sum, mpi_comm_world, mpi_err)
1379 > #endif
1380 >
1381      endif
1382      
1383   #endif
1384 <    
1384 >
1385 >    if (do_box_dipole) then
1386 >       ! first load the accumulated dipole moment (if dipoles were present)
1387 >       boxDipole(1) = dipVec(1)
1388 >       boxDipole(2) = dipVec(2)
1389 >       boxDipole(3) = dipVec(3)
1390 >
1391 >       ! now include the dipole moment due to charges
1392 >       ! use the lesser of the positive and negative charge totals
1393 >       if (nChg .le. pChg) then
1394 >          chg_value = nChg
1395 >       else
1396 >          chg_value = pChg
1397 >       endif
1398 >      
1399 >       ! find the average positions
1400 >       if (pChgCount .gt. 0 .and. nChgCount .gt. 0) then
1401 >          pChgPos = pChgPos / pChgCount
1402 >          nChgPos = nChgPos / nChgCount
1403 >       endif
1404 >
1405 >       ! dipole is from the negative to the positive (physics notation)
1406 >       chgVec(1) = pChgPos(1) - nChgPos(1)
1407 >       chgVec(2) = pChgPos(2) - nChgPos(2)
1408 >       chgVec(3) = pChgPos(3) - nChgPos(3)
1409 >
1410 >       boxDipole(1) = boxDipole(1) + chgVec(1) * chg_value
1411 >       boxDipole(2) = boxDipole(2) + chgVec(2) * chg_value
1412 >       boxDipole(3) = boxDipole(3) + chgVec(3) * chg_value
1413 >
1414 >    endif
1415 >
1416    end subroutine do_force_loop
1417  
1418    subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1419 <       eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp)
1419 >       eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1420  
1421      real( kind = dp ) :: vpair, sw
1422      real( kind = dp ), dimension(LR_POT_TYPES) :: pot
# Line 1201 | Line 1433 | contains
1433      real ( kind = dp ), intent(inout) :: r_grp
1434      real ( kind = dp ), intent(inout) :: d(3)
1435      real ( kind = dp ), intent(inout) :: d_grp(3)
1436 +    real ( kind = dp ), intent(inout) :: rCut
1437      real ( kind = dp ) :: r
1438 +    real ( kind = dp ) :: a_k, b_k, c_k, d_k, dx
1439      integer :: me_i, me_j
1440 +    integer :: k
1441  
1442      integer :: iHash
1443  
1444      r = sqrt(rijsq)
1445 <    vpair = 0.0d0
1446 <    fpair(1:3) = 0.0d0
1445 >    
1446 >    vpair = 0.0_dp
1447 >    fpair(1:3) = 0.0_dp
1448  
1449   #ifdef IS_MPI
1450      me_i = atid_row(i)
# Line 1221 | Line 1457 | contains
1457      iHash = InteractionHash(me_i, me_j)
1458      
1459      if ( iand(iHash, LJ_PAIR).ne.0 ) then
1460 <       call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1460 >       call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1461              pot(VDW_POT), f, do_pot)
1462      endif
1463      
1464      if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1465 <       call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1465 >       call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1466              pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1467      endif
1468      
# Line 1246 | Line 1482 | contains
1482      endif
1483      
1484      if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1485 <       call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1485 >       call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1486              pot(VDW_POT), A, f, t, do_pot)
1487      endif
1488      
# Line 1266 | Line 1502 | contains
1502      endif
1503  
1504      if ( iand(iHash, SC_PAIR).ne.0 ) then      
1505 <       call do_SC_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1505 >       call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1506              pot(METALLIC_POT), f, do_pot)
1507      endif
1272 –
1273 –    
1508      
1509    end subroutine do_pair
1510  
1511 <  subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1511 >  subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1512         do_pot, do_stress, eFrame, A, f, t, pot)
1513  
1514      real( kind = dp ) :: sw
# Line 1286 | Line 1520 | contains
1520  
1521      logical, intent(inout) :: do_pot, do_stress
1522      integer, intent(in) :: i, j
1523 <    real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1523 >    real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1524      real ( kind = dp )                :: r, rc
1525      real ( kind = dp ), intent(inout) :: d(3), dc(3)
1526  
1527      integer :: me_i, me_j, iHash
1528  
1529      r = sqrt(rijsq)
1530 <
1530 >    
1531   #ifdef IS_MPI  
1532      me_i = atid_row(i)
1533      me_j = atid_col(j)  
# Line 1305 | Line 1539 | contains
1539      iHash = InteractionHash(me_i, me_j)
1540  
1541      if ( iand(iHash, EAM_PAIR).ne.0 ) then      
1542 <            call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1542 >            call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1543      endif
1544  
1545      if ( iand(iHash, SC_PAIR).ne.0 ) then      
1546 <            call calc_SC_prepair_rho(i, j, d, r, rijsq )
1546 >            call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1547      endif
1548      
1549    end subroutine do_prepair
# Line 1325 | Line 1559 | contains
1559      if (FF_uses_SC .and. SIM_uses_SC) then
1560         call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1561      endif
1328 –
1329 –
1562    end subroutine do_preforce
1563  
1564  
# Line 1338 | Line 1570 | contains
1570      real( kind = dp ) :: d(3), scaled(3)
1571      integer i
1572  
1573 <    d(1:3) = q_j(1:3) - q_i(1:3)
1573 >    d(1) = q_j(1) - q_i(1)
1574 >    d(2) = q_j(2) - q_i(2)
1575 >    d(3) = q_j(3) - q_i(3)
1576  
1577      ! Wrap back into periodic box if necessary
1578      if ( SIM_uses_PBC ) then
1579  
1580         if( .not.boxIsOrthorhombic ) then
1581            ! calc the scaled coordinates.
1582 +          ! scaled = matmul(HmatInv, d)
1583  
1584 <          scaled = matmul(HmatInv, d)
1585 <
1584 >          scaled(1) = HmatInv(1,1)*d(1) + HmatInv(1,2)*d(2) + HmatInv(1,3)*d(3)
1585 >          scaled(2) = HmatInv(2,1)*d(1) + HmatInv(2,2)*d(2) + HmatInv(2,3)*d(3)
1586 >          scaled(3) = HmatInv(3,1)*d(1) + HmatInv(3,2)*d(2) + HmatInv(3,3)*d(3)
1587 >          
1588            ! wrap the scaled coordinates
1589  
1590 <          scaled = scaled  - anint(scaled)
1590 >          scaled(1) = scaled(1) - anint(scaled(1), kind=dp)
1591 >          scaled(2) = scaled(2) - anint(scaled(2), kind=dp)
1592 >          scaled(3) = scaled(3) - anint(scaled(3), kind=dp)
1593  
1355 –
1594            ! calc the wrapped real coordinates from the wrapped scaled
1595            ! coordinates
1596 +          ! d = matmul(Hmat,scaled)
1597 +          d(1)= Hmat(1,1)*scaled(1) + Hmat(1,2)*scaled(2) + Hmat(1,3)*scaled(3)
1598 +          d(2)= Hmat(2,1)*scaled(1) + Hmat(2,2)*scaled(2) + Hmat(2,3)*scaled(3)
1599 +          d(3)= Hmat(3,1)*scaled(1) + Hmat(3,2)*scaled(2) + Hmat(3,3)*scaled(3)
1600  
1359 –          d = matmul(Hmat,scaled)
1360 –
1601         else
1602            ! calc the scaled coordinates.
1603  
1604 <          do i = 1, 3
1605 <             scaled(i) = d(i) * HmatInv(i,i)
1604 >          scaled(1) = d(1) * HmatInv(1,1)
1605 >          scaled(2) = d(2) * HmatInv(2,2)
1606 >          scaled(3) = d(3) * HmatInv(3,3)
1607 >          
1608 >          ! wrap the scaled coordinates
1609 >          
1610 >          scaled(1) = scaled(1) - anint(scaled(1), kind=dp)
1611 >          scaled(2) = scaled(2) - anint(scaled(2), kind=dp)
1612 >          scaled(3) = scaled(3) - anint(scaled(3), kind=dp)
1613  
1614 <             ! wrap the scaled coordinates
1614 >          ! calc the wrapped real coordinates from the wrapped scaled
1615 >          ! coordinates
1616  
1617 <             scaled(i) = scaled(i) - anint(scaled(i))
1617 >          d(1) = scaled(1)*Hmat(1,1)
1618 >          d(2) = scaled(2)*Hmat(2,2)
1619 >          d(3) = scaled(3)*Hmat(3,3)
1620  
1371 –             ! calc the wrapped real coordinates from the wrapped scaled
1372 –             ! coordinates
1373 –
1374 –             d(i) = scaled(i)*Hmat(i,i)
1375 –          enddo
1621         endif
1622  
1623      endif
1624  
1625 <    r_sq = dot_product(d,d)
1625 >    r_sq = d(1)*d(1) + d(2)*d(2) + d(3)*d(3)
1626  
1627    end subroutine get_interatomic_vector
1628  
# Line 1415 | Line 1660 | contains
1660         call clean_EAM()
1661      endif
1662  
1418 –    tau_Temp = 0.0_dp
1419 –    virial_Temp = 0.0_dp
1663    end subroutine zero_work_arrays
1664  
1665    function skipThisPair(atom1, atom2) result(skip_it)
# Line 1521 | Line 1764 | contains
1764  
1765    !! This cleans componets of force arrays belonging only to fortran
1766  
1767 <  subroutine add_stress_tensor(dpair, fpair)
1767 >  subroutine add_stress_tensor(dpair, fpair, tau)
1768  
1769      real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1770 +    real( kind = dp ), dimension(9), intent(inout) :: tau
1771  
1772      ! because the d vector is the rj - ri vector, and
1773      ! because fx, fy, fz are the force on atom i, we need a
1774      ! negative sign here:  
1775  
1776 <    tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1777 <    tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1778 <    tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1779 <    tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1780 <    tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1781 <    tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1782 <    tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1783 <    tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1784 <    tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1776 >    tau(1) = tau(1) - dpair(1) * fpair(1)
1777 >    tau(2) = tau(2) - dpair(1) * fpair(2)
1778 >    tau(3) = tau(3) - dpair(1) * fpair(3)
1779 >    tau(4) = tau(4) - dpair(2) * fpair(1)
1780 >    tau(5) = tau(5) - dpair(2) * fpair(2)
1781 >    tau(6) = tau(6) - dpair(2) * fpair(3)
1782 >    tau(7) = tau(7) - dpair(3) * fpair(1)
1783 >    tau(8) = tau(8) - dpair(3) * fpair(2)
1784 >    tau(9) = tau(9) - dpair(3) * fpair(3)
1785  
1542 –    virial_Temp = virial_Temp + &
1543 –         (tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1544 –
1786    end subroutine add_stress_tensor
1787  
1788   end module doForces

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