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Comparing trunk/OOPSE-3.0/src/UseTheForce/doForces.F90 (file contents):
Revision 2350 by chuckv, Mon Oct 10 21:20:46 2005 UTC vs.
Revision 2361 by gezelter, Wed Oct 12 21:00:50 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 1.57 2005-10-12 21:00:45 gezelter Exp $, $Date: 2005-10-12 21:00:45 $, $Name: not supported by cvs2svn $, $Revision: 1.57 $
49  
50  
51   module doForces
# Line 184 | Line 184 | contains
184      end if
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 743 | Line 749 | contains
749  
750      !! Stress Tensor
751      real( kind = dp), dimension(9) :: tau  
752 <    real ( kind = dp ) :: pot
752 >    real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
753      logical ( kind = 2) :: do_pot_c, do_stress_c
754      logical :: do_pot
755      logical :: do_stress
756      logical :: in_switching_region
757   #ifdef IS_MPI
758 <    real( kind = DP ) :: pot_local
758 >    real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
759      integer :: nAtomsInRow
760      integer :: nAtomsInCol
761      integer :: nprocs
# Line 1082 | Line 1088 | contains
1088  
1089      if (do_pot) then
1090         ! scatter/gather pot_row into the members of my column
1091 <       call scatter(pot_Row, pot_Temp, plan_atom_row)
1092 <
1091 >       do i = 1,LR_POT_TYPES
1092 >          call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1093 >       end do
1094         ! scatter/gather pot_local into all other procs
1095         ! add resultant to get total pot
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         pot_Temp = 0.0_DP
1102 <
1103 <       call scatter(pot_Col, pot_Temp, plan_atom_col)
1102 >       do i = 1,LR_POT_TYPES
1103 >          call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1104 >       end do
1105         do i = 1, nlocal
1106 <          pot_local = pot_local + pot_Temp(i)
1106 >          pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1107 >               + pot_Temp(1:LR_POT_TYPES,i)
1108         enddo
1109  
1110      endif
# Line 1133 | Line 1143 | contains
1143                  !! potential and torques:
1144                  call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1145   #ifdef IS_MPI
1146 <                pot_local = pot_local + rfpot
1146 >                pot_local(ELECTROSTATIC_POT) = pot_local(ELECTROSTATIC_POT) + rfpot
1147   #else
1148 <                pot = pot + rfpot
1148 >                pot(ELECTROSTATIC_POT) = pot(ELECTROSTATIC_POT) + rfpot
1149  
1150   #endif
1151               endif
# Line 1147 | Line 1157 | contains
1157   #ifdef IS_MPI
1158  
1159      if (do_pot) then
1160 <       pot = pot + pot_local
1160 >       pot(1:LR_POT_TYPES) = pot(1:LR_POT_TYPES) &
1161 >            + pot_local(1:LR_POT_TYPES)
1162         !! we assume the c code will do the allreduce to get the total potential
1163         !! we could do it right here if we needed to...
1164      endif
# Line 1173 | Line 1184 | contains
1184    subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1185         eFrame, A, f, t, pot, vpair, fpair)
1186  
1187 <    real( kind = dp ) :: pot, vpair, sw
1187 >    real( kind = dp ) :: vpair, sw
1188 >    real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1189      real( kind = dp ), dimension(3) :: fpair
1190      real( kind = dp ), dimension(nLocal)   :: mfact
1191      real( kind = dp ), dimension(9,nLocal) :: eFrame
# Line 1205 | Line 1217 | contains
1217      iHash = InteractionHash(me_i, me_j)
1218  
1219      if ( iand(iHash, LJ_PAIR).ne.0 ) then
1220 <       call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1220 >       call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1221 >            pot(VDW_POT), f, do_pot)
1222      endif
1223  
1224      if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1225         call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1226 <            pot, eFrame, f, t, do_pot)
1226 >            pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1227  
1228         if (electrostaticSummationMethod == REACTION_FIELD) then
1229  
# Line 1223 | Line 1236 | contains
1236  
1237      if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1238         call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1239 <            pot, A, f, t, do_pot)
1239 >            pot(HB_POT), A, f, t, do_pot)
1240      endif
1241  
1242      if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1243         call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1244 <            pot, A, f, t, do_pot)
1244 >            pot(HB_POT), A, f, t, do_pot)
1245      endif
1246  
1247      if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1248         call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1249 <            pot, A, f, t, do_pot)
1249 >            pot(VDW_POT), A, f, t, do_pot)
1250      endif
1251      
1252      if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1253   !      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1254 < !           pot, A, f, t, do_pot)
1254 > !           pot(VDW_POT), A, f, t, do_pot)
1255      endif
1256  
1257      if ( iand(iHash, EAM_PAIR).ne.0 ) then      
1258 <       call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1259 <            do_pot)
1258 >       call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1259 >            pot(METALLIC_POT), f, do_pot)
1260      endif
1261  
1262      if ( iand(iHash, SHAPE_PAIR).ne.0 ) then      
1263         call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1264 <            pot, A, f, t, do_pot)
1264 >            pot(VDW_POT), A, f, t, do_pot)
1265      endif
1266  
1267      if ( iand(iHash, SHAPE_LJ).ne.0 ) then      
1268         call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1269 <            pot, A, f, t, do_pot)
1269 >            pot(VDW_POT), A, f, t, do_pot)
1270      endif
1271      
1272    end subroutine do_pair
# Line 1261 | Line 1274 | contains
1274    subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1275         do_pot, do_stress, eFrame, A, f, t, pot)
1276  
1277 <    real( kind = dp ) :: pot, sw
1277 >    real( kind = dp ) :: sw
1278 >    real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1279      real( kind = dp ), dimension(9,nLocal) :: eFrame
1280      real (kind=dp), dimension(9,nLocal) :: A
1281      real (kind=dp), dimension(3,nLocal) :: f
# Line 1296 | Line 1310 | contains
1310  
1311    subroutine do_preforce(nlocal,pot)
1312      integer :: nlocal
1313 <    real( kind = dp ) :: pot
1313 >    real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1314  
1315      if (FF_uses_EAM .and. SIM_uses_EAM) then
1316 <       call calc_EAM_preforce_Frho(nlocal,pot)
1316 >       call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1317      endif
1318  
1319  

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