45 |
|
|
46 |
|
!! @author Charles F. Vardeman II |
47 |
|
!! @author Matthew Meineke |
48 |
< |
!! @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 $ |
48 |
> |
!! @version $Id: doForces.F90,v 1.63 2005-10-26 23:31:18 chrisfen Exp $, $Date: 2005-10-26 23:31:18 $, $Name: not supported by cvs2svn $, $Revision: 1.63 $ |
49 |
|
|
50 |
|
|
51 |
|
module doForces |
58 |
|
use lj |
59 |
|
use sticky |
60 |
|
use electrostatic_module |
61 |
< |
use reaction_field_module |
62 |
< |
use gb_pair |
61 |
> |
use gayberne |
62 |
|
use shapes |
63 |
|
use vector_class |
64 |
|
use eam |
184 |
|
|
185 |
|
if (.not. allocated(InteractionHash)) then |
186 |
|
allocate(InteractionHash(nAtypes,nAtypes)) |
187 |
+ |
else |
188 |
+ |
deallocate(InteractionHash) |
189 |
+ |
allocate(InteractionHash(nAtypes,nAtypes)) |
190 |
|
endif |
191 |
|
|
192 |
|
if (.not. allocated(atypeMaxCutoff)) then |
193 |
+ |
allocate(atypeMaxCutoff(nAtypes)) |
194 |
+ |
else |
195 |
+ |
deallocate(atypeMaxCutoff) |
196 |
|
allocate(atypeMaxCutoff(nAtypes)) |
197 |
|
endif |
198 |
|
|
679 |
|
|
680 |
|
|
681 |
|
haveSaneForceField = .true. |
677 |
– |
|
678 |
– |
!! check to make sure the reaction field setting makes sense |
679 |
– |
|
680 |
– |
if (FF_uses_Dipoles) then |
681 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) then |
682 |
– |
dielect = getDielect() |
683 |
– |
call initialize_rf(dielect) |
684 |
– |
endif |
685 |
– |
else |
686 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) then |
687 |
– |
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
688 |
– |
thisStat = -1 |
689 |
– |
haveSaneForceField = .false. |
690 |
– |
return |
691 |
– |
endif |
692 |
– |
endif |
682 |
|
|
683 |
|
if (FF_uses_EAM) then |
684 |
|
call init_EAM_FF(my_status) |
690 |
|
end if |
691 |
|
endif |
692 |
|
|
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 |
711 |
– |
endif |
712 |
– |
|
693 |
|
if (.not. haveNeighborList) then |
694 |
|
!! Create neighbor lists |
695 |
|
call expandNeighborList(nLocal, my_status) |
723 |
|
|
724 |
|
!! Stress Tensor |
725 |
|
real( kind = dp), dimension(9) :: tau |
726 |
< |
real ( kind = dp ) :: pot |
726 |
> |
real ( kind = dp ),dimension(LR_POT_TYPES) :: pot |
727 |
|
logical ( kind = 2) :: do_pot_c, do_stress_c |
728 |
|
logical :: do_pot |
729 |
|
logical :: do_stress |
730 |
|
logical :: in_switching_region |
731 |
|
#ifdef IS_MPI |
732 |
< |
real( kind = DP ) :: pot_local |
732 |
> |
real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local |
733 |
|
integer :: nAtomsInRow |
734 |
|
integer :: nAtomsInCol |
735 |
|
integer :: nprocs |
744 |
|
integer :: nlist |
745 |
|
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij |
746 |
|
real( kind = DP ) :: sw, dswdr, swderiv, mf |
747 |
+ |
real( kind = DP ) :: rVal |
748 |
|
real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij |
749 |
|
real(kind=dp) :: rfpot, mu_i, virial |
750 |
|
integer :: me_i, me_j, n_in_i, n_in_j |
755 |
|
integer :: propPack_i, propPack_j |
756 |
|
integer :: loopStart, loopEnd, loop |
757 |
|
integer :: iHash |
758 |
+ |
integer :: i1 |
759 |
+ |
logical :: indirect_only |
760 |
|
|
761 |
|
|
762 |
|
!! initialize local variables |
923 |
|
|
924 |
|
atom2 = groupListCol(jb) |
925 |
|
|
926 |
< |
if (skipThisPair(atom1, atom2)) cycle inner |
926 |
> |
indirect_only = .false. |
927 |
> |
|
928 |
> |
if (skipThisPair(atom1, atom2)) then |
929 |
> |
if (electrostaticSummationMethod.ne.REACTION_FIELD) then |
930 |
> |
cycle inner |
931 |
> |
else |
932 |
> |
indirect_only = .true. |
933 |
> |
endif |
934 |
> |
endif |
935 |
> |
|
936 |
|
|
937 |
|
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
938 |
|
d_atm(1:3) = d_grp(1:3) |
960 |
|
else |
961 |
|
#ifdef IS_MPI |
962 |
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
963 |
< |
do_pot, & |
964 |
< |
eFrame, A, f, t, pot_local, vpair, fpair) |
963 |
> |
do_pot, eFrame, A, f, t, pot_local, vpair, & |
964 |
> |
fpair, d_grp, rgrp, indirect_only) |
965 |
|
#else |
966 |
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
967 |
< |
do_pot, & |
968 |
< |
eFrame, A, f, t, pot, vpair, fpair) |
967 |
> |
do_pot, eFrame, A, f, t, pot, vpair, fpair, & |
968 |
> |
d_grp, rgrp, indirect_only) |
969 |
|
#endif |
970 |
|
|
971 |
|
vij = vij + vpair |
1074 |
|
|
1075 |
|
if (do_pot) then |
1076 |
|
! scatter/gather pot_row into the members of my column |
1077 |
< |
call scatter(pot_Row, pot_Temp, plan_atom_row) |
1078 |
< |
|
1077 |
> |
do i = 1,LR_POT_TYPES |
1078 |
> |
call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row) |
1079 |
> |
end do |
1080 |
|
! scatter/gather pot_local into all other procs |
1081 |
|
! add resultant to get total pot |
1082 |
|
do i = 1, nlocal |
1083 |
< |
pot_local = pot_local + pot_Temp(i) |
1083 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) & |
1084 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
1085 |
|
enddo |
1086 |
|
|
1087 |
|
pot_Temp = 0.0_DP |
1088 |
< |
|
1089 |
< |
call scatter(pot_Col, pot_Temp, plan_atom_col) |
1088 |
> |
do i = 1,LR_POT_TYPES |
1089 |
> |
call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col) |
1090 |
> |
end do |
1091 |
|
do i = 1, nlocal |
1092 |
< |
pot_local = pot_local + pot_Temp(i) |
1092 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)& |
1093 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
1094 |
|
enddo |
1095 |
|
|
1096 |
|
endif |
1097 |
|
#endif |
1098 |
|
|
1099 |
< |
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
1099 |
> |
if (SIM_requires_postpair_calc) then |
1100 |
> |
do i = 1, nlocal |
1101 |
> |
|
1102 |
> |
! we loop only over the local atoms, so we don't need row and column |
1103 |
> |
! lookups for the types |
1104 |
> |
|
1105 |
> |
me_i = atid(i) |
1106 |
> |
|
1107 |
> |
! is the atom electrostatic? See if it would have an |
1108 |
> |
! electrostatic interaction with itself |
1109 |
> |
iHash = InteractionHash(me_i,me_i) |
1110 |
|
|
1111 |
< |
if (electrostaticSummationMethod == REACTION_FIELD) then |
1106 |
< |
|
1111 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1112 |
|
#ifdef IS_MPI |
1113 |
< |
call scatter(rf_Row,rf,plan_atom_row_3d) |
1114 |
< |
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
1110 |
< |
do i = 1,nlocal |
1111 |
< |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
1112 |
< |
end do |
1113 |
< |
#endif |
1114 |
< |
|
1115 |
< |
do i = 1, nLocal |
1116 |
< |
|
1117 |
< |
rfpot = 0.0_DP |
1118 |
< |
#ifdef IS_MPI |
1119 |
< |
me_i = atid_row(i) |
1113 |
> |
call rf_self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), & |
1114 |
> |
t, do_pot) |
1115 |
|
#else |
1116 |
< |
me_i = atid(i) |
1116 |
> |
call rf_self_self(i, eFrame, pot(ELECTROSTATIC_POT), & |
1117 |
> |
t, do_pot) |
1118 |
|
#endif |
1119 |
< |
iHash = InteractionHash(me_i,me_j) |
1120 |
< |
|
1121 |
< |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1119 |
> |
endif |
1120 |
> |
|
1121 |
> |
! loop over the excludes to accumulate any additional RF components |
1122 |
|
|
1123 |
< |
mu_i = getDipoleMoment(me_i) |
1124 |
< |
|
1125 |
< |
!! The reaction field needs to include a self contribution |
1126 |
< |
!! to the field: |
1127 |
< |
call accumulate_self_rf(i, mu_i, eFrame) |
1128 |
< |
!! Get the reaction field contribution to the |
1129 |
< |
!! potential and torques: |
1130 |
< |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
1123 |
> |
do i1 = 1, nSkipsForAtom(i) |
1124 |
> |
j = skipsForAtom(i, i1) |
1125 |
> |
|
1126 |
> |
! prevent overcounting of the skips |
1127 |
> |
if (i.lt.j) then |
1128 |
> |
call get_interatomic_vector(q(:,i), & |
1129 |
> |
q(:,j), d_atm, ratmsq) |
1130 |
> |
rVal = dsqrt(ratmsq) |
1131 |
> |
call get_switch(ratmsq, sw, dswdr, rVal, group_switch, & |
1132 |
> |
in_switching_region) |
1133 |
|
#ifdef IS_MPI |
1134 |
< |
pot_local = pot_local + rfpot |
1134 |
> |
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, vpair, & |
1135 |
> |
pot_local(ELECTROSTATIC_POT), f, t, do_pot) |
1136 |
|
#else |
1137 |
< |
pot = pot + rfpot |
1138 |
< |
|
1137 |
> |
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, vpair, & |
1138 |
> |
pot(ELECTROSTATIC_POT), f, t, do_pot) |
1139 |
|
#endif |
1140 |
|
endif |
1141 |
|
enddo |
1142 |
< |
endif |
1142 |
> |
enddo |
1143 |
|
endif |
1144 |
< |
|
1146 |
< |
|
1144 |
> |
|
1145 |
|
#ifdef IS_MPI |
1146 |
< |
|
1146 |
> |
|
1147 |
|
if (do_pot) then |
1148 |
< |
pot = pot + pot_local |
1149 |
< |
!! we assume the c code will do the allreduce to get the total potential |
1152 |
< |
!! we could do it right here if we needed to... |
1148 |
> |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, & |
1149 |
> |
mpi_comm_world,mpi_err) |
1150 |
|
endif |
1151 |
< |
|
1151 |
> |
|
1152 |
|
if (do_stress) then |
1153 |
|
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
1154 |
|
mpi_comm_world,mpi_err) |
1155 |
|
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
1156 |
|
mpi_comm_world,mpi_err) |
1157 |
|
endif |
1158 |
< |
|
1158 |
> |
|
1159 |
|
#else |
1160 |
< |
|
1160 |
> |
|
1161 |
|
if (do_stress) then |
1162 |
|
tau = tau_Temp |
1163 |
|
virial = virial_Temp |
1164 |
|
endif |
1165 |
< |
|
1165 |
> |
|
1166 |
|
#endif |
1167 |
< |
|
1167 |
> |
|
1168 |
|
end subroutine do_force_loop |
1169 |
|
|
1170 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
1171 |
< |
eFrame, A, f, t, pot, vpair, fpair) |
1171 |
> |
eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, indirect_only) |
1172 |
|
|
1173 |
< |
real( kind = dp ) :: pot, vpair, sw |
1173 |
> |
real( kind = dp ) :: vpair, sw |
1174 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1175 |
|
real( kind = dp ), dimension(3) :: fpair |
1176 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
1177 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1180 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
1181 |
|
|
1182 |
|
logical, intent(inout) :: do_pot |
1183 |
+ |
logical, intent(inout) :: indirect_only |
1184 |
|
integer, intent(in) :: i, j |
1185 |
|
real ( kind = dp ), intent(inout) :: rijsq |
1186 |
< |
real ( kind = dp ) :: r |
1186 |
> |
real ( kind = dp ), intent(inout) :: r_grp |
1187 |
|
real ( kind = dp ), intent(inout) :: d(3) |
1188 |
+ |
real ( kind = dp ), intent(inout) :: d_grp(3) |
1189 |
+ |
real ( kind = dp ) :: r |
1190 |
|
integer :: me_i, me_j |
1191 |
|
|
1192 |
|
integer :: iHash |
1205 |
|
|
1206 |
|
iHash = InteractionHash(me_i, me_j) |
1207 |
|
|
1208 |
< |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1209 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
1210 |
< |
endif |
1211 |
< |
|
1211 |
< |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1212 |
< |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1213 |
< |
pot, eFrame, f, t, do_pot) |
1214 |
< |
|
1215 |
< |
if (electrostaticSummationMethod == REACTION_FIELD) then |
1216 |
< |
|
1217 |
< |
! CHECK ME (RF needs to know about all electrostatic types) |
1218 |
< |
call accumulate_rf(i, j, r, eFrame, sw) |
1219 |
< |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
1208 |
> |
if (indirect_only) then |
1209 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1210 |
> |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1211 |
> |
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot, indirect_only) |
1212 |
|
endif |
1213 |
< |
|
1214 |
< |
endif |
1215 |
< |
|
1216 |
< |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1217 |
< |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1218 |
< |
pot, A, f, t, do_pot) |
1227 |
< |
endif |
1228 |
< |
|
1229 |
< |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1230 |
< |
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1231 |
< |
pot, A, f, t, do_pot) |
1232 |
< |
endif |
1233 |
< |
|
1234 |
< |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1235 |
< |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1236 |
< |
pot, A, f, t, do_pot) |
1237 |
< |
endif |
1238 |
< |
|
1239 |
< |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1240 |
< |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1241 |
< |
! pot, A, f, t, do_pot) |
1242 |
< |
endif |
1213 |
> |
else |
1214 |
> |
|
1215 |
> |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1216 |
> |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1217 |
> |
pot(VDW_POT), f, do_pot) |
1218 |
> |
endif |
1219 |
|
|
1220 |
< |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1221 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
1222 |
< |
do_pot) |
1223 |
< |
endif |
1224 |
< |
|
1225 |
< |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1226 |
< |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1227 |
< |
pot, A, f, t, do_pot) |
1228 |
< |
endif |
1229 |
< |
|
1230 |
< |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1231 |
< |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1232 |
< |
pot, A, f, t, do_pot) |
1220 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1221 |
> |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1222 |
> |
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot, indirect_only) |
1223 |
> |
endif |
1224 |
> |
|
1225 |
> |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1226 |
> |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1227 |
> |
pot(HB_POT), A, f, t, do_pot) |
1228 |
> |
endif |
1229 |
> |
|
1230 |
> |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1231 |
> |
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1232 |
> |
pot(HB_POT), A, f, t, do_pot) |
1233 |
> |
endif |
1234 |
> |
|
1235 |
> |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1236 |
> |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1237 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1238 |
> |
endif |
1239 |
> |
|
1240 |
> |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1241 |
> |
call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1242 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1243 |
> |
endif |
1244 |
> |
|
1245 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1246 |
> |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1247 |
> |
pot(METALLIC_POT), f, do_pot) |
1248 |
> |
endif |
1249 |
> |
|
1250 |
> |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1251 |
> |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1252 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1253 |
> |
endif |
1254 |
> |
|
1255 |
> |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1256 |
> |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1257 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1258 |
> |
endif |
1259 |
|
endif |
1260 |
|
|
1261 |
|
end subroutine do_pair |
1263 |
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
1264 |
|
do_pot, do_stress, eFrame, A, f, t, pot) |
1265 |
|
|
1266 |
< |
real( kind = dp ) :: pot, sw |
1266 |
> |
real( kind = dp ) :: sw |
1267 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1268 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1269 |
|
real (kind=dp), dimension(9,nLocal) :: A |
1270 |
|
real (kind=dp), dimension(3,nLocal) :: f |
1299 |
|
|
1300 |
|
subroutine do_preforce(nlocal,pot) |
1301 |
|
integer :: nlocal |
1302 |
< |
real( kind = dp ) :: pot |
1302 |
> |
real( kind = dp ),dimension(LR_POT_TYPES) :: pot |
1303 |
|
|
1304 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1305 |
< |
call calc_EAM_preforce_Frho(nlocal,pot) |
1305 |
> |
call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT)) |
1306 |
|
endif |
1307 |
|
|
1308 |
|
|
1495 |
|
doesit = FF_uses_EAM |
1496 |
|
end function FF_RequiresPrepairCalc |
1497 |
|
|
1495 |
– |
function FF_RequiresPostpairCalc() result(doesit) |
1496 |
– |
logical :: doesit |
1497 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
1498 |
– |
end function FF_RequiresPostpairCalc |
1499 |
– |
|
1498 |
|
#ifdef PROFILE |
1499 |
|
function getforcetime() result(totalforcetime) |
1500 |
|
real(kind=dp) :: totalforcetime |