| 45 |
|
|
| 46 |
|
!! @author Charles F. Vardeman II |
| 47 |
|
!! @author Matthew Meineke |
| 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 $ |
| 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 |
| 61 |
|
use gayberne |
| 62 |
|
use shapes |
| 63 |
|
use vector_class |
| 679 |
|
|
| 680 |
|
|
| 681 |
|
haveSaneForceField = .true. |
| 683 |
– |
|
| 684 |
– |
!! check to make sure the reaction field setting makes sense |
| 682 |
|
|
| 686 |
– |
if (FF_uses_Dipoles) then |
| 687 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) then |
| 688 |
– |
dielect = getDielect() |
| 689 |
– |
call initialize_rf(dielect) |
| 690 |
– |
endif |
| 691 |
– |
else |
| 692 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) then |
| 693 |
– |
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
| 694 |
– |
thisStat = -1 |
| 695 |
– |
haveSaneForceField = .false. |
| 696 |
– |
return |
| 697 |
– |
endif |
| 698 |
– |
endif |
| 699 |
– |
|
| 683 |
|
if (FF_uses_EAM) then |
| 684 |
|
call init_EAM_FF(my_status) |
| 685 |
|
if (my_status /= 0) then |
| 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 |
| 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 |
| 1107 |
< |
|
| 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) |
| 1115 |
< |
do i = 1,nlocal |
| 1116 |
< |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
| 1117 |
< |
end do |
| 1113 |
> |
call rf_self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), & |
| 1114 |
> |
t, do_pot) |
| 1115 |
> |
#else |
| 1116 |
> |
call rf_self_self(i, eFrame, pot(ELECTROSTATIC_POT), & |
| 1117 |
> |
t, do_pot) |
| 1118 |
|
#endif |
| 1119 |
< |
|
| 1120 |
< |
do i = 1, nLocal |
| 1119 |
> |
endif |
| 1120 |
> |
|
| 1121 |
> |
! loop over the excludes to accumulate any additional RF components |
| 1122 |
|
|
| 1123 |
< |
rfpot = 0.0_DP |
| 1124 |
< |
#ifdef IS_MPI |
| 1120 |
< |
me_i = atid_row(i) |
| 1121 |
< |
#else |
| 1122 |
< |
me_i = atid(i) |
| 1123 |
< |
#endif |
| 1124 |
< |
iHash = InteractionHash(me_i,me_j) |
| 1123 |
> |
do i1 = 1, nSkipsForAtom(i) |
| 1124 |
> |
j = skipsForAtom(i, i1) |
| 1125 |
|
|
| 1126 |
< |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1127 |
< |
|
| 1128 |
< |
mu_i = getDipoleMoment(me_i) |
| 1129 |
< |
|
| 1130 |
< |
!! The reaction field needs to include a self contribution |
| 1131 |
< |
!! to the field: |
| 1132 |
< |
call accumulate_self_rf(i, mu_i, eFrame) |
| 1133 |
< |
!! Get the reaction field contribution to the |
| 1134 |
< |
!! potential and torques: |
| 1135 |
< |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
| 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(ELECTROSTATIC_POT) = pot_local(ELECTROSTATIC_POT) + 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(ELECTROSTATIC_POT) = pot(ELECTROSTATIC_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 |
< |
|
| 1147 |
< |
|
| 1144 |
> |
|
| 1145 |
|
#ifdef IS_MPI |
| 1146 |
< |
|
| 1146 |
> |
|
| 1147 |
|
if (do_pot) then |
| 1148 |
< |
pot(1:LR_POT_TYPES) = pot(1:LR_POT_TYPES) & |
| 1149 |
< |
+ 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... |
| 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 ) :: vpair, sw |
| 1174 |
|
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
| 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, & |
| 1210 |
< |
pot(VDW_POT), f, do_pot) |
| 1211 |
< |
endif |
| 1214 |
< |
|
| 1215 |
< |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1216 |
< |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1217 |
< |
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot) |
| 1218 |
< |
|
| 1219 |
< |
if (electrostaticSummationMethod == REACTION_FIELD) then |
| 1220 |
< |
|
| 1221 |
< |
! CHECK ME (RF needs to know about all electrostatic types) |
| 1222 |
< |
call accumulate_rf(i, j, r, eFrame, sw) |
| 1223 |
< |
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(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(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(VDW_POT), A, f, t, do_pot) |
| 1241 |
< |
endif |
| 1242 |
< |
|
| 1243 |
< |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
| 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, & |
| 1250 |
< |
pot(METALLIC_POT), f, do_pot) |
| 1251 |
< |
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, SHAPE_PAIR).ne.0 ) then |
| 1221 |
< |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1222 |
< |
pot(VDW_POT), A, f, t, do_pot) |
| 1223 |
< |
endif |
| 1224 |
< |
|
| 1225 |
< |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
| 1226 |
< |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1227 |
< |
pot(VDW_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 |
| 1494 |
|
logical :: doesit |
| 1495 |
|
doesit = FF_uses_EAM |
| 1496 |
|
end function FF_RequiresPrepairCalc |
| 1499 |
– |
|
| 1500 |
– |
function FF_RequiresPostpairCalc() result(doesit) |
| 1501 |
– |
logical :: doesit |
| 1502 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
| 1503 |
– |
end function FF_RequiresPostpairCalc |
| 1497 |
|
|
| 1498 |
|
#ifdef PROFILE |
| 1499 |
|
function getforcetime() result(totalforcetime) |
