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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2350 by chuckv, Mon Oct 10 21:20:46 2005 UTC vs.
Revision 2375 by gezelter, Mon Oct 17 19:12:45 2005 UTC

# Line 45 | Line 45
45  
46   !! @author Charles F. Vardeman II
47   !! @author Matthew Meineke
48 < !! @version $Id: doForces.F90,v 1.51 2005-10-10 21:20:46 chuckv Exp $, $Date: 2005-10-10 21:20:46 $, $Name: not supported by cvs2svn $, $Revision: 1.51 $
48 > !! @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 $
49  
50  
51   module doForces
# Line 59 | Line 59 | module doForces
59    use sticky
60    use electrostatic_module
61    use reaction_field_module
62 <  use gb_pair
62 >  use gayberne
63    use shapes
64    use vector_class
65    use eam
# Line 185 | Line 185 | contains
185  
186      if (.not. allocated(InteractionHash)) then
187         allocate(InteractionHash(nAtypes,nAtypes))
188 +    else
189 +       deallocate(InteractionHash)
190 +       allocate(InteractionHash(nAtypes,nAtypes))
191      endif
192  
193      if (.not. allocated(atypeMaxCutoff)) then
194         allocate(atypeMaxCutoff(nAtypes))
195 +    else
196 +       deallocate(atypeMaxCutoff)
197 +       allocate(atypeMaxCutoff(nAtypes))
198      endif
199          
200      do i = 1, nAtypes
# Line 265 | Line 271 | contains
271      logical :: GtypeFound
272  
273      integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
274 <    integer :: n_in_i, me_i, ia, g, atom1
274 >    integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
275      integer :: nGroupsInRow
276      integer :: nGroupsInCol
277      integer :: nGroupTypesRow,nGroupTypesCol
# Line 377 | Line 383 | contains
383  
384   #ifdef IS_MPI
385         ! We only allocate new storage if we are in MPI because Ncol /= Nrow
386 <    if(.not.allocated(groupToGtypeCol)) then
386 >    if(.not.associated(groupToGtypeCol)) then
387         allocate(groupToGtypeCol(jend))
388      else
389         deallocate(groupToGtypeCol)
390         allocate(groupToGtypeCol(jend))
391      end if
392  
393 <    if(.not.allocated(groupToGtypeCol)) then
393 >    if(.not.associated(groupToGtypeCol)) then
394         allocate(groupToGtypeCol(jend))
395      else
396         deallocate(groupToGtypeCol)
397         allocate(groupToGtypeCol(jend))
398      end if
399 <    if(.not.allocated(gtypeMaxCutoffCol)) then
399 >    if(.not.associated(gtypeMaxCutoffCol)) then
400         allocate(gtypeMaxCutoffCol(jend))
401      else
402         deallocate(gtypeMaxCutoffCol)      
# Line 699 | Line 705 | contains
705            haveSaneForceField = .false.
706            return
707         end if
702 –    endif
703 –
704 –    if (FF_uses_GayBerne) then
705 –       call check_gb_pair_FF(my_status)
706 –       if (my_status .ne. 0) then
707 –          thisStat = -1
708 –          haveSaneForceField = .false.
709 –          return
710 –       endif
708      endif
709  
710      if (.not. haveNeighborList) then
# Line 743 | Line 740 | contains
740  
741      !! Stress Tensor
742      real( kind = dp), dimension(9) :: tau  
743 <    real ( kind = dp ) :: pot
743 >    real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
744      logical ( kind = 2) :: do_pot_c, do_stress_c
745      logical :: do_pot
746      logical :: do_stress
747      logical :: in_switching_region
748   #ifdef IS_MPI
749 <    real( kind = DP ) :: pot_local
749 >    real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
750      integer :: nAtomsInRow
751      integer :: nAtomsInCol
752      integer :: nprocs
# Line 1082 | Line 1079 | contains
1079  
1080      if (do_pot) then
1081         ! scatter/gather pot_row into the members of my column
1082 <       call scatter(pot_Row, pot_Temp, plan_atom_row)
1083 <
1082 >       do i = 1,LR_POT_TYPES
1083 >          call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1084 >       end do
1085         ! scatter/gather pot_local into all other procs
1086         ! add resultant to get total pot
1087         do i = 1, nlocal
1088 <          pot_local = pot_local + pot_Temp(i)
1088 >          pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1089 >               + pot_Temp(1:LR_POT_TYPES,i)
1090         enddo
1091  
1092         pot_Temp = 0.0_DP
1093 <
1094 <       call scatter(pot_Col, pot_Temp, plan_atom_col)
1093 >       do i = 1,LR_POT_TYPES
1094 >          call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1095 >       end do
1096         do i = 1, nlocal
1097 <          pot_local = pot_local + pot_Temp(i)
1097 >          pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1098 >               + pot_Temp(1:LR_POT_TYPES,i)
1099         enddo
1100  
1101      endif
# Line 1133 | Line 1134 | contains
1134                  !! potential and torques:
1135                  call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1136   #ifdef IS_MPI
1137 <                pot_local = pot_local + rfpot
1137 >                pot_local(ELECTROSTATIC_POT) = pot_local(ELECTROSTATIC_POT) + rfpot
1138   #else
1139 <                pot = pot + rfpot
1139 >                pot(ELECTROSTATIC_POT) = pot(ELECTROSTATIC_POT) + rfpot
1140  
1141   #endif
1142               endif
# Line 1147 | Line 1148 | contains
1148   #ifdef IS_MPI
1149  
1150      if (do_pot) then
1151 <       pot = pot + pot_local
1151 >       pot(1:LR_POT_TYPES) = pot(1:LR_POT_TYPES) &
1152 >            + pot_local(1:LR_POT_TYPES)
1153         !! we assume the c code will do the allreduce to get the total potential
1154         !! we could do it right here if we needed to...
1155      endif
# Line 1173 | Line 1175 | contains
1175    subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1176         eFrame, A, f, t, pot, vpair, fpair)
1177  
1178 <    real( kind = dp ) :: pot, vpair, sw
1178 >    real( kind = dp ) :: vpair, sw
1179 >    real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1180      real( kind = dp ), dimension(3) :: fpair
1181      real( kind = dp ), dimension(nLocal)   :: mfact
1182      real( kind = dp ), dimension(9,nLocal) :: eFrame
# Line 1205 | Line 1208 | contains
1208      iHash = InteractionHash(me_i, me_j)
1209  
1210      if ( iand(iHash, LJ_PAIR).ne.0 ) then
1211 <       call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1211 >       call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1212 >            pot(VDW_POT), f, do_pot)
1213      endif
1214  
1215      if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1216         call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1217 <            pot, eFrame, f, t, do_pot)
1217 >            pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1218  
1219         if (electrostaticSummationMethod == REACTION_FIELD) then
1220  
# Line 1223 | Line 1227 | contains
1227  
1228      if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1229         call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1230 <            pot, A, f, t, do_pot)
1230 >            pot(HB_POT), A, f, t, do_pot)
1231      endif
1232  
1233      if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1234         call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1235 <            pot, A, f, t, do_pot)
1235 >            pot(HB_POT), A, f, t, do_pot)
1236      endif
1237  
1238      if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1239         call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1240 <            pot, A, f, t, do_pot)
1240 >            pot(VDW_POT), A, f, t, do_pot)
1241      endif
1242      
1243      if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1244 < !      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1245 < !           pot, A, f, t, do_pot)
1244 >       call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1245 >            pot(VDW_POT), A, f, t, do_pot)
1246      endif
1247  
1248      if ( iand(iHash, EAM_PAIR).ne.0 ) then      
1249 <       call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1250 <            do_pot)
1249 >       call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1250 >            pot(METALLIC_POT), f, do_pot)
1251      endif
1252  
1253      if ( iand(iHash, SHAPE_PAIR).ne.0 ) then      
1254         call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1255 <            pot, A, f, t, do_pot)
1255 >            pot(VDW_POT), A, f, t, do_pot)
1256      endif
1257  
1258      if ( iand(iHash, SHAPE_LJ).ne.0 ) then      
1259         call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1260 <            pot, A, f, t, do_pot)
1260 >            pot(VDW_POT), A, f, t, do_pot)
1261      endif
1262      
1263    end subroutine do_pair
# Line 1261 | Line 1265 | contains
1265    subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1266         do_pot, do_stress, eFrame, A, f, t, pot)
1267  
1268 <    real( kind = dp ) :: pot, sw
1268 >    real( kind = dp ) :: sw
1269 >    real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1270      real( kind = dp ), dimension(9,nLocal) :: eFrame
1271      real (kind=dp), dimension(9,nLocal) :: A
1272      real (kind=dp), dimension(3,nLocal) :: f
# Line 1296 | Line 1301 | contains
1301  
1302    subroutine do_preforce(nlocal,pot)
1303      integer :: nlocal
1304 <    real( kind = dp ) :: pot
1304 >    real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1305  
1306      if (FF_uses_EAM .and. SIM_uses_EAM) then
1307 <       call calc_EAM_preforce_Frho(nlocal,pot)
1307 >       call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1308      endif
1309  
1310  

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