| 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 1.62 2005-10-23 21:08:02 chrisfen Exp $, $Date: 2005-10-23 21:08:02 $, $Name: not supported by cvs2svn $, $Revision: 1.62 $ |
| 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 |
| 183 |
|
end if |
| 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 |
| 270 |
|
logical :: GtypeFound |
| 271 |
|
|
| 272 |
|
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
| 273 |
< |
integer :: n_in_i, me_i, ia, g, atom1 |
| 273 |
> |
integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j |
| 274 |
|
integer :: nGroupsInRow |
| 275 |
|
integer :: nGroupsInCol |
| 276 |
|
integer :: nGroupTypesRow,nGroupTypesCol |
| 382 |
|
|
| 383 |
|
#ifdef IS_MPI |
| 384 |
|
! We only allocate new storage if we are in MPI because Ncol /= Nrow |
| 385 |
< |
if(.not.allocated(groupToGtypeCol)) then |
| 385 |
> |
if(.not.associated(groupToGtypeCol)) then |
| 386 |
|
allocate(groupToGtypeCol(jend)) |
| 387 |
|
else |
| 388 |
|
deallocate(groupToGtypeCol) |
| 389 |
|
allocate(groupToGtypeCol(jend)) |
| 390 |
|
end if |
| 391 |
|
|
| 392 |
< |
if(.not.allocated(groupToGtypeCol)) then |
| 392 |
> |
if(.not.associated(groupToGtypeCol)) then |
| 393 |
|
allocate(groupToGtypeCol(jend)) |
| 394 |
|
else |
| 395 |
|
deallocate(groupToGtypeCol) |
| 396 |
|
allocate(groupToGtypeCol(jend)) |
| 397 |
|
end if |
| 398 |
< |
if(.not.allocated(gtypeMaxCutoffCol)) then |
| 398 |
> |
if(.not.associated(gtypeMaxCutoffCol)) then |
| 399 |
|
allocate(gtypeMaxCutoffCol(jend)) |
| 400 |
|
else |
| 401 |
|
deallocate(gtypeMaxCutoffCol) |
| 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 |
| 754 |
|
integer :: propPack_i, propPack_j |
| 755 |
|
integer :: loopStart, loopEnd, loop |
| 756 |
|
integer :: iHash |
| 757 |
+ |
integer :: ig |
| 758 |
|
|
| 759 |
|
|
| 760 |
|
!! initialize local variables |
| 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 |
| 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 |
< |
if (electrostaticSummationMethod == REACTION_FIELD) then |
| 1095 |
< |
|
| 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 rf_self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), & |
| 1103 |
> |
t, do_pot) |
| 1104 |
|
#else |
| 1105 |
< |
me_i = atid(i) |
| 1105 |
> |
call rf_self_self(i, eFrame, pot(ELECTROSTATIC_POT), & |
| 1106 |
> |
t, do_pot) |
| 1107 |
|
#endif |
| 1108 |
< |
iHash = InteractionHash(me_i,me_j) |
| 1109 |
< |
|
| 1125 |
< |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1126 |
< |
|
| 1127 |
< |
mu_i = getDipoleMoment(me_i) |
| 1128 |
< |
|
| 1129 |
< |
!! The reaction field needs to include a self contribution |
| 1130 |
< |
!! to the field: |
| 1131 |
< |
call accumulate_self_rf(i, mu_i, eFrame) |
| 1132 |
< |
!! Get the reaction field contribution to the |
| 1133 |
< |
!! potential and torques: |
| 1134 |
< |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
| 1135 |
< |
#ifdef IS_MPI |
| 1136 |
< |
pot_local = pot_local + rfpot |
| 1137 |
< |
#else |
| 1138 |
< |
pot = pot + rfpot |
| 1139 |
< |
|
| 1140 |
< |
#endif |
| 1141 |
< |
endif |
| 1142 |
< |
enddo |
| 1143 |
< |
endif |
| 1108 |
> |
endif |
| 1109 |
> |
enddo |
| 1110 |
|
endif |
| 1111 |
< |
|
| 1146 |
< |
|
| 1111 |
> |
|
| 1112 |
|
#ifdef IS_MPI |
| 1113 |
< |
|
| 1113 |
> |
|
| 1114 |
|
if (do_pot) then |
| 1115 |
< |
pot = pot + pot_local |
| 1116 |
< |
!! 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... |
| 1115 |
> |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, & |
| 1116 |
> |
mpi_comm_world,mpi_err) |
| 1117 |
|
endif |
| 1118 |
< |
|
| 1118 |
> |
|
| 1119 |
|
if (do_stress) then |
| 1120 |
|
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
| 1121 |
|
mpi_comm_world,mpi_err) |
| 1122 |
|
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
| 1123 |
|
mpi_comm_world,mpi_err) |
| 1124 |
|
endif |
| 1125 |
< |
|
| 1125 |
> |
|
| 1126 |
|
#else |
| 1127 |
< |
|
| 1127 |
> |
|
| 1128 |
|
if (do_stress) then |
| 1129 |
|
tau = tau_Temp |
| 1130 |
|
virial = virial_Temp |
| 1131 |
|
endif |
| 1132 |
< |
|
| 1132 |
> |
|
| 1133 |
|
#endif |
| 1134 |
< |
|
| 1134 |
> |
|
| 1135 |
|
end subroutine do_force_loop |
| 1136 |
|
|
| 1137 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
| 1138 |
< |
eFrame, A, f, t, pot, vpair, fpair) |
| 1138 |
> |
eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp) |
| 1139 |
|
|
| 1140 |
< |
real( kind = dp ) :: pot, vpair, sw |
| 1140 |
> |
real( kind = dp ) :: vpair, sw |
| 1141 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
| 1142 |
|
real( kind = dp ), dimension(3) :: fpair |
| 1143 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
| 1144 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 1149 |
|
logical, intent(inout) :: do_pot |
| 1150 |
|
integer, intent(in) :: i, j |
| 1151 |
|
real ( kind = dp ), intent(inout) :: rijsq |
| 1152 |
< |
real ( kind = dp ) :: r |
| 1152 |
> |
real ( kind = dp ), intent(inout) :: r_grp |
| 1153 |
|
real ( kind = dp ), intent(inout) :: d(3) |
| 1154 |
+ |
real ( kind = dp ), intent(inout) :: d_grp(3) |
| 1155 |
+ |
real ( kind = dp ) :: r |
| 1156 |
|
integer :: me_i, me_j |
| 1157 |
|
|
| 1158 |
|
integer :: iHash |
| 1172 |
|
iHash = InteractionHash(me_i, me_j) |
| 1173 |
|
|
| 1174 |
|
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
| 1175 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
| 1175 |
> |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1176 |
> |
pot(VDW_POT), f, do_pot) |
| 1177 |
|
endif |
| 1178 |
|
|
| 1179 |
|
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1180 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1181 |
< |
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 |
< |
|
| 1181 |
> |
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot) |
| 1182 |
|
endif |
| 1183 |
|
|
| 1184 |
|
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
| 1185 |
|
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1186 |
< |
pot, A, f, t, do_pot) |
| 1186 |
> |
pot(HB_POT), A, f, t, do_pot) |
| 1187 |
|
endif |
| 1188 |
|
|
| 1189 |
|
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
| 1190 |
|
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1191 |
< |
pot, A, f, t, do_pot) |
| 1191 |
> |
pot(HB_POT), A, f, t, do_pot) |
| 1192 |
|
endif |
| 1193 |
|
|
| 1194 |
|
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
| 1195 |
|
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1196 |
< |
pot, A, f, t, do_pot) |
| 1196 |
> |
pot(VDW_POT), A, f, t, do_pot) |
| 1197 |
|
endif |
| 1198 |
|
|
| 1199 |
|
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
| 1200 |
< |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1201 |
< |
! pot, A, f, t, do_pot) |
| 1200 |
> |
call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1201 |
> |
pot(VDW_POT), A, f, t, do_pot) |
| 1202 |
|
endif |
| 1203 |
|
|
| 1204 |
|
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
| 1205 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
| 1206 |
< |
do_pot) |
| 1205 |
> |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1206 |
> |
pot(METALLIC_POT), f, do_pot) |
| 1207 |
|
endif |
| 1208 |
|
|
| 1209 |
|
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
| 1210 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1211 |
< |
pot, A, f, t, do_pot) |
| 1211 |
> |
pot(VDW_POT), A, f, t, do_pot) |
| 1212 |
|
endif |
| 1213 |
|
|
| 1214 |
|
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
| 1215 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1216 |
< |
pot, A, f, t, do_pot) |
| 1216 |
> |
pot(VDW_POT), A, f, t, do_pot) |
| 1217 |
|
endif |
| 1218 |
|
|
| 1219 |
|
end subroutine do_pair |
| 1221 |
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
| 1222 |
|
do_pot, do_stress, eFrame, A, f, t, pot) |
| 1223 |
|
|
| 1224 |
< |
real( kind = dp ) :: pot, sw |
| 1224 |
> |
real( kind = dp ) :: sw |
| 1225 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
| 1226 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 1227 |
|
real (kind=dp), dimension(9,nLocal) :: A |
| 1228 |
|
real (kind=dp), dimension(3,nLocal) :: f |
| 1257 |
|
|
| 1258 |
|
subroutine do_preforce(nlocal,pot) |
| 1259 |
|
integer :: nlocal |
| 1260 |
< |
real( kind = dp ) :: pot |
| 1260 |
> |
real( kind = dp ),dimension(LR_POT_TYPES) :: pot |
| 1261 |
|
|
| 1262 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1263 |
< |
call calc_EAM_preforce_Frho(nlocal,pot) |
| 1263 |
> |
call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT)) |
| 1264 |
|
endif |
| 1265 |
|
|
| 1266 |
|
|
| 1453 |
|
doesit = FF_uses_EAM |
| 1454 |
|
end function FF_RequiresPrepairCalc |
| 1455 |
|
|
| 1495 |
– |
function FF_RequiresPostpairCalc() result(doesit) |
| 1496 |
– |
logical :: doesit |
| 1497 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
| 1498 |
– |
end function FF_RequiresPostpairCalc |
| 1499 |
– |
|
| 1456 |
|
#ifdef PROFILE |
| 1457 |
|
function getforcetime() result(totalforcetime) |
| 1458 |
|
real(kind=dp) :: totalforcetime |
