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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 1.52 2005-10-10 21:34:54 chuckv Exp $, $Date: 2005-10-10 21:34:54 $, $Name: not supported by cvs2svn $, $Revision: 1.52 $ |
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!! @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 $ |
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module doForces |
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186 |
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if (.not. allocated(InteractionHash)) then |
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allocate(InteractionHash(nAtypes,nAtypes)) |
188 |
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else |
189 |
+ |
deallocate(InteractionHash) |
190 |
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allocate(InteractionHash(nAtypes,nAtypes)) |
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endif |
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193 |
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if (.not. allocated(atypeMaxCutoff)) then |
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allocate(atypeMaxCutoff(nAtypes)) |
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else |
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deallocate(atypeMaxCutoff) |
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allocate(atypeMaxCutoff(nAtypes)) |
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endif |
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do i = 1, nAtypes |
749 |
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!! Stress Tensor |
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real( kind = dp), dimension(9) :: tau |
752 |
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real ( kind = dp ) :: pot |
752 |
> |
real ( kind = dp ),dimension(LR_POT_TYPES) :: pot |
753 |
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logical ( kind = 2) :: do_pot_c, do_stress_c |
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logical :: do_pot |
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logical :: do_stress |
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logical :: in_switching_region |
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#ifdef IS_MPI |
758 |
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real( kind = DP ) :: pot_local |
758 |
> |
real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local |
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integer :: nAtomsInRow |
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integer :: nAtomsInCol |
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integer :: nprocs |
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1089 |
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if (do_pot) then |
1090 |
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! scatter/gather pot_row into the members of my column |
1091 |
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call scatter(pot_Row, pot_Temp, plan_atom_row) |
1092 |
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|
1091 |
> |
do i = 1,LR_POT_TYPES |
1092 |
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call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row) |
1093 |
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end do |
1094 |
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! scatter/gather pot_local into all other procs |
1095 |
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! add resultant to get total pot |
1096 |
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do i = 1, nlocal |
1097 |
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pot_local = pot_local + pot_Temp(i) |
1097 |
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pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) & |
1098 |
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+ pot_Temp(1:LR_POT_TYPES,i) |
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enddo |
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pot_Temp = 0.0_DP |
1102 |
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1103 |
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call scatter(pot_Col, pot_Temp, plan_atom_col) |
1102 |
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do i = 1,LR_POT_TYPES |
1103 |
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call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col) |
1104 |
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end do |
1105 |
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do i = 1, nlocal |
1106 |
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pot_local = pot_local + pot_Temp(i) |
1106 |
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pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)& |
1107 |
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+ pot_Temp(1:LR_POT_TYPES,i) |
1108 |
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enddo |
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1110 |
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endif |
1143 |
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!! potential and torques: |
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call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
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#ifdef IS_MPI |
1146 |
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pot_local = pot_local + rfpot |
1146 |
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pot_local(ELECTROSTATIC_POT) = pot_local(ELECTROSTATIC_POT) + rfpot |
1147 |
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#else |
1148 |
< |
pot = pot + rfpot |
1148 |
> |
pot(ELECTROSTATIC_POT) = pot(ELECTROSTATIC_POT) + rfpot |
1149 |
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1150 |
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#endif |
1151 |
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endif |
1157 |
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#ifdef IS_MPI |
1158 |
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1159 |
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if (do_pot) then |
1160 |
< |
pot = pot + pot_local |
1160 |
> |
pot(1:LR_POT_TYPES) = pot(1:LR_POT_TYPES) & |
1161 |
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+ pot_local(1:LR_POT_TYPES) |
1162 |
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!! we assume the c code will do the allreduce to get the total potential |
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!! we could do it right here if we needed to... |
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endif |
1184 |
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subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
1185 |
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eFrame, A, f, t, pot, vpair, fpair) |
1186 |
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1187 |
< |
real( kind = dp ) :: pot, vpair, sw |
1187 |
> |
real( kind = dp ) :: vpair, sw |
1188 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1189 |
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real( kind = dp ), dimension(3) :: fpair |
1190 |
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real( kind = dp ), dimension(nLocal) :: mfact |
1191 |
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real( kind = dp ), dimension(9,nLocal) :: eFrame |
1217 |
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iHash = InteractionHash(me_i, me_j) |
1218 |
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1219 |
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if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1220 |
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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 |
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pot(VDW_POT), f, do_pot) |
1222 |
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endif |
1223 |
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1224 |
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if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1225 |
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call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1226 |
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pot, eFrame, f, t, do_pot) |
1226 |
> |
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot) |
1227 |
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1228 |
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if (electrostaticSummationMethod == REACTION_FIELD) then |
1229 |
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1236 |
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1237 |
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if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1238 |
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call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1239 |
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pot, A, f, t, do_pot) |
1239 |
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pot(HB_POT), A, f, t, do_pot) |
1240 |
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endif |
1241 |
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1242 |
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if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1243 |
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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 |
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endif |
1246 |
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1247 |
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if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1248 |
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call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1249 |
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pot, A, f, t, do_pot) |
1249 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1250 |
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endif |
1251 |
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1252 |
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if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1253 |
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! 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 |
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endif |
1256 |
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1257 |
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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 |
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endif |
1261 |
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1262 |
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if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1263 |
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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 |
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endif |
1266 |
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1267 |
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if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1268 |
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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 |
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endif |
1271 |
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1272 |
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end subroutine do_pair |
1274 |
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subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
1275 |
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do_pot, do_stress, eFrame, A, f, t, pot) |
1276 |
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|
1277 |
< |
real( kind = dp ) :: pot, sw |
1277 |
> |
real( kind = dp ) :: sw |
1278 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1279 |
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real( kind = dp ), dimension(9,nLocal) :: eFrame |
1280 |
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real (kind=dp), dimension(9,nLocal) :: A |
1281 |
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real (kind=dp), dimension(3,nLocal) :: f |
1310 |
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1311 |
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subroutine do_preforce(nlocal,pot) |
1312 |
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integer :: nlocal |
1313 |
< |
real( kind = dp ) :: pot |
1313 |
> |
real( kind = dp ),dimension(LR_POT_TYPES) :: pot |
1314 |
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1315 |
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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 |
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endif |
1318 |
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1319 |
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