| 45 |
|
|
| 46 |
|
!! @author Charles F. Vardeman II |
| 47 |
|
!! @author Matthew Meineke |
| 48 |
< |
!! @version $Id: doForces.F90,v 1.58 2005-10-14 15:44:37 kdaily Exp $, $Date: 2005-10-14 15:44:37 $, $Name: not supported by cvs2svn $, $Revision: 1.58 $ |
| 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 |
| 679 |
|
|
| 680 |
|
|
| 681 |
|
haveSaneForceField = .true. |
| 683 |
– |
|
| 684 |
– |
!! check to make sure the reaction field setting makes sense |
| 685 |
– |
|
| 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 |
| 682 |
|
|
| 683 |
|
if (FF_uses_EAM) then |
| 684 |
|
call init_EAM_FF(my_status) |
| 688 |
|
haveSaneForceField = .false. |
| 689 |
|
return |
| 690 |
|
end if |
| 708 |
– |
endif |
| 709 |
– |
|
| 710 |
– |
if (FF_uses_GayBerne) then |
| 711 |
– |
call check_gb_pair_FF(my_status) |
| 712 |
– |
if (my_status .ne. 0) then |
| 713 |
– |
thisStat = -1 |
| 714 |
– |
haveSaneForceField = .false. |
| 715 |
– |
return |
| 716 |
– |
endif |
| 691 |
|
endif |
| 692 |
|
|
| 693 |
|
if (.not. haveNeighborList) then |
| 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 |
| 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) |
| 1120 |
< |
do i = 1,nlocal |
| 1121 |
< |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
| 1122 |
< |
end do |
| 1123 |
< |
#endif |
| 1124 |
< |
|
| 1125 |
< |
do i = 1, nLocal |
| 1126 |
< |
|
| 1127 |
< |
rfpot = 0.0_DP |
| 1128 |
< |
#ifdef IS_MPI |
| 1129 |
< |
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 |
< |
|
| 1135 |
< |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1136 |
< |
|
| 1137 |
< |
mu_i = getDipoleMoment(me_i) |
| 1138 |
< |
|
| 1139 |
< |
!! The reaction field needs to include a self contribution |
| 1140 |
< |
!! to the field: |
| 1141 |
< |
call accumulate_self_rf(i, mu_i, eFrame) |
| 1142 |
< |
!! Get the reaction field contribution to the |
| 1143 |
< |
!! potential and torques: |
| 1144 |
< |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
| 1145 |
< |
#ifdef IS_MPI |
| 1146 |
< |
pot_local(ELECTROSTATIC_POT) = pot_local(ELECTROSTATIC_POT) + rfpot |
| 1147 |
< |
#else |
| 1148 |
< |
pot(ELECTROSTATIC_POT) = pot(ELECTROSTATIC_POT) + rfpot |
| 1149 |
< |
|
| 1150 |
< |
#endif |
| 1151 |
< |
endif |
| 1152 |
< |
enddo |
| 1153 |
< |
endif |
| 1108 |
> |
endif |
| 1109 |
> |
enddo |
| 1110 |
|
endif |
| 1111 |
< |
|
| 1156 |
< |
|
| 1111 |
> |
|
| 1112 |
|
#ifdef IS_MPI |
| 1113 |
< |
|
| 1113 |
> |
|
| 1114 |
|
if (do_pot) then |
| 1115 |
< |
pot(1:LR_POT_TYPES) = pot(1:LR_POT_TYPES) & |
| 1116 |
< |
+ pot_local(1:LR_POT_TYPES) |
| 1162 |
< |
!! we assume the c code will do the allreduce to get the total potential |
| 1163 |
< |
!! 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 ) :: vpair, sw |
| 1141 |
|
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
| 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 |
| 1179 |
|
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1180 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1181 |
|
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot) |
| 1227 |
– |
|
| 1228 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) then |
| 1229 |
– |
|
| 1230 |
– |
! CHECK ME (RF needs to know about all electrostatic types) |
| 1231 |
– |
call accumulate_rf(i, j, r, eFrame, sw) |
| 1232 |
– |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
| 1233 |
– |
endif |
| 1234 |
– |
|
| 1182 |
|
endif |
| 1183 |
|
|
| 1184 |
|
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
| 1452 |
|
logical :: doesit |
| 1453 |
|
doesit = FF_uses_EAM |
| 1454 |
|
end function FF_RequiresPrepairCalc |
| 1508 |
– |
|
| 1509 |
– |
function FF_RequiresPostpairCalc() result(doesit) |
| 1510 |
– |
logical :: doesit |
| 1511 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
| 1512 |
– |
end function FF_RequiresPostpairCalc |
| 1455 |
|
|
| 1456 |
|
#ifdef PROFILE |
| 1457 |
|
function getforcetime() result(totalforcetime) |
