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 1.65 2005-11-01 19:24:54 chrisfen Exp $, $Date: 2005-11-01 19:24:54 $, $Name: not supported by cvs2svn $, $Revision: 1.65 $ |
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 |
|
|
199 |
|
do i = 1, nAtypes |
644 |
|
integer, intent(out) :: thisStat |
645 |
|
integer :: my_status, nMatches |
646 |
|
integer, pointer :: MatchList(:) => null() |
642 |
– |
real(kind=dp) :: rcut, rrf, rt, dielect |
647 |
|
|
648 |
|
!! assume things are copacetic, unless they aren't |
649 |
|
thisStat = 0 |
678 |
|
|
679 |
|
|
680 |
|
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 |
681 |
|
|
682 |
|
if (FF_uses_EAM) then |
683 |
|
call init_EAM_FF(my_status) |
689 |
|
end if |
690 |
|
endif |
691 |
|
|
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 |
– |
|
692 |
|
if (.not. haveNeighborList) then |
693 |
|
!! Create neighbor lists |
694 |
|
call expandNeighborList(nLocal, my_status) |
722 |
|
|
723 |
|
!! Stress Tensor |
724 |
|
real( kind = dp), dimension(9) :: tau |
725 |
< |
real ( kind = dp ) :: pot |
725 |
> |
real ( kind = dp ),dimension(LR_POT_TYPES) :: pot |
726 |
|
logical ( kind = 2) :: do_pot_c, do_stress_c |
727 |
|
logical :: do_pot |
728 |
|
logical :: do_stress |
729 |
|
logical :: in_switching_region |
730 |
|
#ifdef IS_MPI |
731 |
< |
real( kind = DP ) :: pot_local |
731 |
> |
real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local |
732 |
|
integer :: nAtomsInRow |
733 |
|
integer :: nAtomsInCol |
734 |
|
integer :: nprocs |
743 |
|
integer :: nlist |
744 |
|
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij |
745 |
|
real( kind = DP ) :: sw, dswdr, swderiv, mf |
746 |
+ |
real( kind = DP ) :: rVal |
747 |
|
real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij |
748 |
|
real(kind=dp) :: rfpot, mu_i, virial |
749 |
|
integer :: me_i, me_j, n_in_i, n_in_j |
754 |
|
integer :: propPack_i, propPack_j |
755 |
|
integer :: loopStart, loopEnd, loop |
756 |
|
integer :: iHash |
757 |
+ |
integer :: i1 |
758 |
|
|
759 |
|
|
760 |
|
!! initialize local variables |
920 |
|
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
921 |
|
|
922 |
|
atom2 = groupListCol(jb) |
923 |
< |
|
924 |
< |
if (skipThisPair(atom1, atom2)) cycle inner |
925 |
< |
|
923 |
> |
|
924 |
> |
if (skipThisPair(atom1, atom2)) cycle inner |
925 |
> |
|
926 |
|
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
927 |
|
d_atm(1:3) = d_grp(1:3) |
928 |
|
ratmsq = rgrpsq |
949 |
|
else |
950 |
|
#ifdef IS_MPI |
951 |
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
952 |
< |
do_pot, & |
953 |
< |
eFrame, A, f, t, pot_local, vpair, fpair) |
952 |
> |
do_pot, eFrame, A, f, t, pot_local, vpair, & |
953 |
> |
fpair, d_grp, rgrp) |
954 |
|
#else |
955 |
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
956 |
< |
do_pot, & |
957 |
< |
eFrame, A, f, t, pot, vpair, fpair) |
956 |
> |
do_pot, eFrame, A, f, t, pot, vpair, fpair, & |
957 |
> |
d_grp, rgrp) |
958 |
|
#endif |
959 |
|
|
960 |
|
vij = vij + vpair |
1063 |
|
|
1064 |
|
if (do_pot) then |
1065 |
|
! scatter/gather pot_row into the members of my column |
1066 |
< |
call scatter(pot_Row, pot_Temp, plan_atom_row) |
1067 |
< |
|
1066 |
> |
do i = 1,LR_POT_TYPES |
1067 |
> |
call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row) |
1068 |
> |
end do |
1069 |
|
! scatter/gather pot_local into all other procs |
1070 |
|
! add resultant to get total pot |
1071 |
|
do i = 1, nlocal |
1072 |
< |
pot_local = pot_local + pot_Temp(i) |
1072 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) & |
1073 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
1074 |
|
enddo |
1075 |
|
|
1076 |
|
pot_Temp = 0.0_DP |
1077 |
< |
|
1078 |
< |
call scatter(pot_Col, pot_Temp, plan_atom_col) |
1077 |
> |
do i = 1,LR_POT_TYPES |
1078 |
> |
call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col) |
1079 |
> |
end do |
1080 |
|
do i = 1, nlocal |
1081 |
< |
pot_local = pot_local + pot_Temp(i) |
1081 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)& |
1082 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
1083 |
|
enddo |
1084 |
|
|
1085 |
|
endif |
1086 |
|
#endif |
1087 |
|
|
1088 |
< |
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
1089 |
< |
|
1090 |
< |
if (electrostaticSummationMethod == REACTION_FIELD) then |
1088 |
> |
if (SIM_requires_postpair_calc) then |
1089 |
> |
do i = 1, nlocal |
1090 |
> |
|
1091 |
> |
! we loop only over the local atoms, so we don't need row and column |
1092 |
> |
! lookups for the types |
1093 |
> |
|
1094 |
> |
me_i = atid(i) |
1095 |
> |
|
1096 |
> |
! is the atom electrostatic? See if it would have an |
1097 |
> |
! electrostatic interaction with itself |
1098 |
> |
iHash = InteractionHash(me_i,me_i) |
1099 |
|
|
1100 |
+ |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1101 |
|
#ifdef IS_MPI |
1102 |
< |
call scatter(rf_Row,rf,plan_atom_row_3d) |
1103 |
< |
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) |
1102 |
> |
call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), & |
1103 |
> |
t, do_pot) |
1104 |
|
#else |
1105 |
< |
me_i = atid(i) |
1105 |
> |
call self_self(i, eFrame, pot(ELECTROSTATIC_POT), & |
1106 |
> |
t, do_pot) |
1107 |
|
#endif |
1108 |
< |
iHash = InteractionHash(me_i,me_j) |
1108 |
> |
endif |
1109 |
> |
|
1110 |
> |
|
1111 |
> |
!!$ if (electrostaticSummationMethod.eq.REACTION_FIELD) then |
1112 |
|
|
1113 |
< |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1114 |
< |
|
1115 |
< |
mu_i = getDipoleMoment(me_i) |
1116 |
< |
|
1117 |
< |
!! The reaction field needs to include a self contribution |
1118 |
< |
!! to the field: |
1119 |
< |
call accumulate_self_rf(i, mu_i, eFrame) |
1120 |
< |
!! Get the reaction field contribution to the |
1121 |
< |
!! potential and torques: |
1122 |
< |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
1113 |
> |
! loop over the excludes to accumulate RF stuff we've |
1114 |
> |
! left out of the normal pair loop |
1115 |
> |
|
1116 |
> |
do i1 = 1, nSkipsForAtom(i) |
1117 |
> |
j = skipsForAtom(i, i1) |
1118 |
> |
|
1119 |
> |
! prevent overcounting of the skips |
1120 |
> |
if (i.lt.j) then |
1121 |
> |
call get_interatomic_vector(q(:,i), & |
1122 |
> |
q(:,j), d_atm, ratmsq) |
1123 |
> |
rVal = dsqrt(ratmsq) |
1124 |
> |
call get_switch(ratmsq, sw, dswdr, rVal, group_switch, & |
1125 |
> |
in_switching_region) |
1126 |
|
#ifdef IS_MPI |
1127 |
< |
pot_local = pot_local + rfpot |
1127 |
> |
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
1128 |
> |
vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot) |
1129 |
|
#else |
1130 |
< |
pot = pot + rfpot |
1131 |
< |
|
1130 |
> |
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
1131 |
> |
vpair, pot(ELECTROSTATIC_POT), f, t, do_pot) |
1132 |
|
#endif |
1133 |
< |
endif |
1134 |
< |
enddo |
1135 |
< |
endif |
1133 |
> |
endif |
1134 |
> |
enddo |
1135 |
> |
!!$ endif |
1136 |
> |
enddo |
1137 |
|
endif |
1138 |
< |
|
1146 |
< |
|
1138 |
> |
|
1139 |
|
#ifdef IS_MPI |
1140 |
< |
|
1140 |
> |
|
1141 |
|
if (do_pot) then |
1142 |
< |
pot = pot + pot_local |
1143 |
< |
!! 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... |
1142 |
> |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, & |
1143 |
> |
mpi_comm_world,mpi_err) |
1144 |
|
endif |
1145 |
< |
|
1145 |
> |
|
1146 |
|
if (do_stress) then |
1147 |
|
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
1148 |
|
mpi_comm_world,mpi_err) |
1149 |
|
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
1150 |
|
mpi_comm_world,mpi_err) |
1151 |
|
endif |
1152 |
< |
|
1152 |
> |
|
1153 |
|
#else |
1154 |
< |
|
1154 |
> |
|
1155 |
|
if (do_stress) then |
1156 |
|
tau = tau_Temp |
1157 |
|
virial = virial_Temp |
1158 |
|
endif |
1159 |
< |
|
1159 |
> |
|
1160 |
|
#endif |
1161 |
< |
|
1161 |
> |
|
1162 |
|
end subroutine do_force_loop |
1163 |
|
|
1164 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
1165 |
< |
eFrame, A, f, t, pot, vpair, fpair) |
1165 |
> |
eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp) |
1166 |
|
|
1167 |
< |
real( kind = dp ) :: pot, vpair, sw |
1167 |
> |
real( kind = dp ) :: vpair, sw |
1168 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1169 |
|
real( kind = dp ), dimension(3) :: fpair |
1170 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
1171 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1176 |
|
logical, intent(inout) :: do_pot |
1177 |
|
integer, intent(in) :: i, j |
1178 |
|
real ( kind = dp ), intent(inout) :: rijsq |
1179 |
< |
real ( kind = dp ) :: r |
1179 |
> |
real ( kind = dp ), intent(inout) :: r_grp |
1180 |
|
real ( kind = dp ), intent(inout) :: d(3) |
1181 |
+ |
real ( kind = dp ), intent(inout) :: d_grp(3) |
1182 |
+ |
real ( kind = dp ) :: r |
1183 |
|
integer :: me_i, me_j |
1184 |
|
|
1185 |
|
integer :: iHash |
1197 |
|
#endif |
1198 |
|
|
1199 |
|
iHash = InteractionHash(me_i, me_j) |
1200 |
< |
|
1200 |
> |
|
1201 |
|
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1202 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
1202 |
> |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1203 |
> |
pot(VDW_POT), f, do_pot) |
1204 |
|
endif |
1205 |
< |
|
1205 |
> |
|
1206 |
|
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1207 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1208 |
< |
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) |
1220 |
< |
endif |
1221 |
< |
|
1208 |
> |
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot) |
1209 |
|
endif |
1210 |
< |
|
1210 |
> |
|
1211 |
|
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1212 |
|
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1213 |
< |
pot, A, f, t, do_pot) |
1213 |
> |
pot(HB_POT), A, f, t, do_pot) |
1214 |
|
endif |
1215 |
< |
|
1215 |
> |
|
1216 |
|
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1217 |
|
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1218 |
< |
pot, A, f, t, do_pot) |
1218 |
> |
pot(HB_POT), A, f, t, do_pot) |
1219 |
|
endif |
1220 |
< |
|
1220 |
> |
|
1221 |
|
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1222 |
|
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1223 |
< |
pot, A, f, t, do_pot) |
1223 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1224 |
|
endif |
1225 |
|
|
1226 |
|
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1227 |
< |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1228 |
< |
! pot, A, f, t, do_pot) |
1227 |
> |
call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1228 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1229 |
|
endif |
1230 |
< |
|
1230 |
> |
|
1231 |
|
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1232 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
1233 |
< |
do_pot) |
1232 |
> |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1233 |
> |
pot(METALLIC_POT), f, do_pot) |
1234 |
|
endif |
1235 |
< |
|
1235 |
> |
|
1236 |
|
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1237 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1238 |
< |
pot, A, f, t, do_pot) |
1238 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1239 |
|
endif |
1240 |
< |
|
1240 |
> |
|
1241 |
|
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1242 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1243 |
< |
pot, A, f, t, do_pot) |
1243 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1244 |
|
endif |
1245 |
< |
|
1245 |
> |
|
1246 |
|
end subroutine do_pair |
1247 |
|
|
1248 |
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
1249 |
|
do_pot, do_stress, eFrame, A, f, t, pot) |
1250 |
|
|
1251 |
< |
real( kind = dp ) :: pot, sw |
1251 |
> |
real( kind = dp ) :: sw |
1252 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1253 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1254 |
|
real (kind=dp), dimension(9,nLocal) :: A |
1255 |
|
real (kind=dp), dimension(3,nLocal) :: f |
1284 |
|
|
1285 |
|
subroutine do_preforce(nlocal,pot) |
1286 |
|
integer :: nlocal |
1287 |
< |
real( kind = dp ) :: pot |
1287 |
> |
real( kind = dp ),dimension(LR_POT_TYPES) :: pot |
1288 |
|
|
1289 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1290 |
< |
call calc_EAM_preforce_Frho(nlocal,pot) |
1290 |
> |
call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT)) |
1291 |
|
endif |
1292 |
|
|
1293 |
|
|
1373 |
|
pot_Col = 0.0_dp |
1374 |
|
pot_Temp = 0.0_dp |
1375 |
|
|
1388 |
– |
rf_Row = 0.0_dp |
1389 |
– |
rf_Col = 0.0_dp |
1390 |
– |
rf_Temp = 0.0_dp |
1391 |
– |
|
1376 |
|
#endif |
1377 |
|
|
1378 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1476 |
|
doesit = FF_uses_EAM |
1477 |
|
end function FF_RequiresPrepairCalc |
1478 |
|
|
1495 |
– |
function FF_RequiresPostpairCalc() result(doesit) |
1496 |
– |
logical :: doesit |
1497 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
1498 |
– |
end function FF_RequiresPostpairCalc |
1499 |
– |
|
1479 |
|
#ifdef PROFILE |
1480 |
|
function getforcetime() result(totalforcetime) |
1481 |
|
real(kind=dp) :: totalforcetime |