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46 |
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!! @author Charles F. Vardeman II |
47 |
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!! @author Matthew Meineke |
48 |
< |
!! @version $Id: doForces.F90,v 1.55 2005-10-12 19:55:26 chuckv Exp $, $Date: 2005-10-12 19:55:26 $, $Name: not supported by cvs2svn $, $Revision: 1.55 $ |
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!! @version $Id: doForces.F90,v 1.61 2005-10-19 19:24:29 chrisfen Exp $, $Date: 2005-10-19 19:24:29 $, $Name: not supported by cvs2svn $, $Revision: 1.61 $ |
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50 |
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51 |
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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) |
690 |
|
end if |
691 |
|
endif |
692 |
|
|
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 |
717 |
– |
endif |
718 |
– |
|
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 ),dimension(POT_ARRAY_SIZE) :: 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 ), dimension(POT_ARRAY_SIZE) :: pot_local |
732 |
> |
real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local |
733 |
|
integer :: nAtomsInRow |
734 |
|
integer :: nAtomsInCol |
735 |
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integer :: nprocs |
1062 |
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|
1063 |
|
if (do_pot) then |
1064 |
|
! scatter/gather pot_row into the members of my column |
1065 |
< |
do i = 1,POT_ARRAY_SIZE |
1065 |
> |
do i = 1,LR_POT_TYPES |
1066 |
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call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row) |
1067 |
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end do |
1068 |
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! scatter/gather pot_local into all other procs |
1069 |
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! add resultant to get total pot |
1070 |
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do i = 1, nlocal |
1071 |
< |
pot_local(1:POT_ARRAY_SIZE) = pot_local(1:POT_ARRAY_SIZE & |
1072 |
< |
+ pot_Temp(1:POT_ARRAY_SIZE,i) |
1071 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) & |
1072 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
1073 |
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enddo |
1074 |
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|
1075 |
|
pot_Temp = 0.0_DP |
1076 |
< |
do i = 1,POT_ARRAY_SIZE |
1076 |
> |
do i = 1,LR_POT_TYPES |
1077 |
|
call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col) |
1078 |
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end do |
1079 |
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do i = 1, nlocal |
1080 |
< |
pot_local(1:POT_ARRAY_SIZE) = pot_local(1:POT_ARRAY_SIZE)& |
1081 |
< |
+ pot_Temp(1:POT_ARRAY_SIZE,i) |
1080 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)& |
1081 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
1082 |
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enddo |
1083 |
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1084 |
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endif |
1085 |
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#endif |
1086 |
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1087 |
< |
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
1088 |
< |
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1115 |
< |
if (electrostaticSummationMethod == REACTION_FIELD) then |
1116 |
< |
|
1087 |
> |
if (SIM_requires_postpair_calc) then |
1088 |
> |
|
1089 |
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#ifdef IS_MPI |
1090 |
< |
call scatter(rf_Row,rf,plan_atom_row_3d) |
1091 |
< |
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
1092 |
< |
do i = 1,nlocal |
1093 |
< |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
1094 |
< |
end do |
1090 |
> |
call scatter(rf_Row,rf,plan_atom_row_3d) |
1091 |
> |
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
1092 |
> |
do i = 1,nlocal |
1093 |
> |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
1094 |
> |
end do |
1095 |
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#endif |
1096 |
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|
1097 |
< |
do i = 1, nLocal |
1098 |
< |
|
1099 |
< |
rfpot = 0.0_DP |
1097 |
> |
do i = 1, nLocal |
1098 |
> |
|
1099 |
> |
rfpot = 0.0_DP |
1100 |
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#ifdef IS_MPI |
1101 |
< |
me_i = atid_row(i) |
1101 |
> |
me_i = atid_row(i) |
1102 |
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#else |
1103 |
< |
me_i = atid(i) |
1103 |
> |
me_i = atid(i) |
1104 |
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#endif |
1105 |
< |
iHash = InteractionHash(me_i,me_j) |
1105 |
> |
iHash = InteractionHash(me_i,me_j) |
1106 |
> |
|
1107 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1108 |
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1109 |
< |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1110 |
< |
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1111 |
< |
mu_i = getDipoleMoment(me_i) |
1112 |
< |
|
1113 |
< |
!! The reaction field needs to include a self contribution |
1114 |
< |
!! to the field: |
1115 |
< |
call accumulate_self_rf(i, mu_i, eFrame) |
1116 |
< |
!! Get the reaction field contribution to the |
1143 |
< |
!! potential and torques: |
1144 |
< |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
1109 |
> |
mu_i = getDipoleMoment(me_i) |
1110 |
> |
|
1111 |
> |
!! The reaction field needs to include a self contribution |
1112 |
> |
!! to the field: |
1113 |
> |
call accumulate_self_rf(i, mu_i, eFrame) |
1114 |
> |
!! Get the reaction field contribution to the |
1115 |
> |
!! potential and torques: |
1116 |
> |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
1117 |
|
#ifdef IS_MPI |
1118 |
< |
pot_local(RF_POT) = pot_local(RF_POT) + rfpot |
1118 |
> |
pot_local(ELECTROSTATIC_POT) = pot_local(ELECTROSTATIC_POT) + rfpot |
1119 |
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#else |
1120 |
< |
pot(RF_POT) = pot(RF_POT) + rfpot |
1121 |
< |
|
1120 |
> |
pot(ELECTROSTATIC_POT) = pot(ELECTROSTATIC_POT) + rfpot |
1121 |
> |
|
1122 |
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#endif |
1123 |
< |
endif |
1124 |
< |
enddo |
1153 |
< |
endif |
1123 |
> |
endif |
1124 |
> |
enddo |
1125 |
|
endif |
1126 |
< |
|
1156 |
< |
|
1126 |
> |
|
1127 |
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#ifdef IS_MPI |
1128 |
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|
1129 |
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if (do_pot) then |
1130 |
< |
pot(1:SIZE_POT_ARRAY) = pot(1:SIZE_POT_ARRAY) & |
1131 |
< |
+ pot_local(1:SIZE_POT_ARRAY) |
1130 |
> |
pot(1:LR_POT_TYPES) = pot(1:LR_POT_TYPES) & |
1131 |
> |
+ pot_local(1:LR_POT_TYPES) |
1132 |
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!! we assume the c code will do the allreduce to get the total potential |
1133 |
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!! we could do it right here if we needed to... |
1134 |
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endif |
1155 |
|
eFrame, A, f, t, pot, vpair, fpair) |
1156 |
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|
1157 |
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real( kind = dp ) :: vpair, sw |
1158 |
< |
real( kind = dp ), dimension(POT_ARRAY_SIZE) :: pot |
1158 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1159 |
|
real( kind = dp ), dimension(3) :: fpair |
1160 |
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real( kind = dp ), dimension(nLocal) :: mfact |
1161 |
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real( kind = dp ), dimension(9,nLocal) :: eFrame |
1187 |
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iHash = InteractionHash(me_i, me_j) |
1188 |
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|
1189 |
|
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1190 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot(LJ_POT), f, do_pot) |
1190 |
> |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1191 |
> |
pot(VDW_POT), f, do_pot) |
1192 |
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endif |
1193 |
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|
1194 |
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if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1206 |
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|
1207 |
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if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1208 |
|
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1209 |
< |
pot(STICKY_POT), A, f, t, do_pot) |
1209 |
> |
pot(HB_POT), A, f, t, do_pot) |
1210 |
|
endif |
1211 |
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|
1212 |
|
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1213 |
|
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1214 |
< |
pot(STICKYPOWER_POT), A, f, t, do_pot) |
1214 |
> |
pot(HB_POT), A, f, t, do_pot) |
1215 |
|
endif |
1216 |
|
|
1217 |
|
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1218 |
|
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1219 |
< |
pot(GAYBERNE_POT), A, f, t, do_pot) |
1219 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1220 |
|
endif |
1221 |
|
|
1222 |
|
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1223 |
< |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1224 |
< |
! pot(GAYBERNE_LJ_POT), A, f, t, do_pot) |
1223 |
> |
call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1224 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1225 |
|
endif |
1226 |
|
|
1227 |
|
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1228 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot(EAM_POT), f, & |
1229 |
< |
do_pot) |
1228 |
> |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1229 |
> |
pot(METALLIC_POT), f, do_pot) |
1230 |
|
endif |
1231 |
|
|
1232 |
|
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1233 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1234 |
< |
pot(SHAPE_POT), A, f, t, do_pot) |
1234 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1235 |
|
endif |
1236 |
|
|
1237 |
|
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1238 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1239 |
< |
pot(SHAPE_LJ_POT), A, f, t, do_pot) |
1239 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1240 |
|
endif |
1241 |
|
|
1242 |
|
end subroutine do_pair |
1245 |
|
do_pot, do_stress, eFrame, A, f, t, pot) |
1246 |
|
|
1247 |
|
real( kind = dp ) :: sw |
1248 |
< |
real( kind = dp ), dimension(POT_ARRAY_SIZE) :: pot |
1248 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1249 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1250 |
|
real (kind=dp), dimension(9,nLocal) :: A |
1251 |
|
real (kind=dp), dimension(3,nLocal) :: f |
1280 |
|
|
1281 |
|
subroutine do_preforce(nlocal,pot) |
1282 |
|
integer :: nlocal |
1283 |
< |
real( kind = dp ),dimension(POT_ARRAY_SIZE) :: pot |
1283 |
> |
real( kind = dp ),dimension(LR_POT_TYPES) :: pot |
1284 |
|
|
1285 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1286 |
< |
call calc_EAM_preforce_Frho(nlocal,pot(EAM_POT)) |
1286 |
> |
call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT)) |
1287 |
|
endif |
1288 |
|
|
1289 |
|
|
1476 |
|
doesit = FF_uses_EAM |
1477 |
|
end function FF_RequiresPrepairCalc |
1478 |
|
|
1508 |
– |
function FF_RequiresPostpairCalc() result(doesit) |
1509 |
– |
logical :: doesit |
1510 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
1511 |
– |
end function FF_RequiresPostpairCalc |
1512 |
– |
|
1479 |
|
#ifdef PROFILE |
1480 |
|
function getforcetime() result(totalforcetime) |
1481 |
|
real(kind=dp) :: totalforcetime |