| 45 |
|
|
| 46 |
|
!! @author Charles F. Vardeman II |
| 47 |
|
!! @author Matthew Meineke |
| 48 |
< |
!! @version $Id: doForces.F90,v 1.56 2005-10-12 20:18:01 chuckv Exp $, $Date: 2005-10-12 20:18:01 $, $Name: not supported by cvs2svn $, $Revision: 1.56 $ |
| 48 |
> |
!! @version $Id: doForces.F90,v 1.66 2005-11-02 20:35:34 chrisfen Exp $, $Date: 2005-11-02 20:35:34 $, $Name: not supported by cvs2svn $, $Revision: 1.66 $ |
| 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 |
| 644 |
|
integer, intent(out) :: thisStat |
| 645 |
|
integer :: my_status, nMatches |
| 646 |
|
integer, pointer :: MatchList(:) => null() |
| 648 |
– |
real(kind=dp) :: rcut, rrf, rt, dielect |
| 647 |
|
|
| 648 |
|
!! assume things are copacetic, unless they aren't |
| 649 |
|
thisStat = 0 |
| 679 |
|
|
| 680 |
|
haveSaneForceField = .true. |
| 681 |
|
|
| 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 |
| 699 |
– |
|
| 682 |
|
if (FF_uses_EAM) then |
| 683 |
|
call init_EAM_FF(my_status) |
| 684 |
|
if (my_status /= 0) then |
| 689 |
|
end if |
| 690 |
|
endif |
| 691 |
|
|
| 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 |
– |
|
| 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 ),dimension(POT_ARRAY_SIZE) :: 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 ), dimension(POT_ARRAY_SIZE) :: 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), dimension(3) :: fstrs, f2strs |
| 749 |
|
real(kind=dp) :: rfpot, mu_i, virial |
| 750 |
|
integer :: me_i, me_j, n_in_i, n_in_j |
| 751 |
|
logical :: is_dp_i |
| 755 |
|
integer :: propPack_i, propPack_j |
| 756 |
|
integer :: loopStart, loopEnd, loop |
| 757 |
|
integer :: iHash |
| 758 |
+ |
integer :: i1 |
| 759 |
|
|
| 760 |
|
|
| 761 |
|
!! initialize local variables |
| 903 |
|
|
| 904 |
|
list(nlist) = j |
| 905 |
|
endif |
| 906 |
+ |
|
| 907 |
+ |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then |
| 908 |
|
|
| 909 |
< |
if (loop .eq. PAIR_LOOP) then |
| 910 |
< |
vij = 0.0d0 |
| 911 |
< |
fij(1:3) = 0.0d0 |
| 912 |
< |
endif |
| 913 |
< |
|
| 914 |
< |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
| 915 |
< |
in_switching_region) |
| 916 |
< |
|
| 917 |
< |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
| 918 |
< |
|
| 919 |
< |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
| 920 |
< |
|
| 921 |
< |
atom1 = groupListRow(ia) |
| 922 |
< |
|
| 923 |
< |
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
| 924 |
< |
|
| 925 |
< |
atom2 = groupListCol(jb) |
| 926 |
< |
|
| 927 |
< |
if (skipThisPair(atom1, atom2)) cycle inner |
| 928 |
< |
|
| 929 |
< |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
| 930 |
< |
d_atm(1:3) = d_grp(1:3) |
| 931 |
< |
ratmsq = rgrpsq |
| 932 |
< |
else |
| 933 |
< |
#ifdef IS_MPI |
| 934 |
< |
call get_interatomic_vector(q_Row(:,atom1), & |
| 935 |
< |
q_Col(:,atom2), d_atm, ratmsq) |
| 936 |
< |
#else |
| 937 |
< |
call get_interatomic_vector(q(:,atom1), & |
| 938 |
< |
q(:,atom2), d_atm, ratmsq) |
| 909 |
> |
if (loop .eq. PAIR_LOOP) then |
| 910 |
> |
vij = 0.0d0 |
| 911 |
> |
fij(1:3) = 0.0d0 |
| 912 |
> |
endif |
| 913 |
> |
|
| 914 |
> |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
| 915 |
> |
in_switching_region) |
| 916 |
> |
|
| 917 |
> |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
| 918 |
> |
|
| 919 |
> |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
| 920 |
> |
|
| 921 |
> |
atom1 = groupListRow(ia) |
| 922 |
> |
|
| 923 |
> |
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
| 924 |
> |
|
| 925 |
> |
atom2 = groupListCol(jb) |
| 926 |
> |
|
| 927 |
> |
if (skipThisPair(atom1, atom2)) cycle inner |
| 928 |
> |
|
| 929 |
> |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
| 930 |
> |
d_atm(1:3) = d_grp(1:3) |
| 931 |
> |
ratmsq = rgrpsq |
| 932 |
> |
else |
| 933 |
> |
#ifdef IS_MPI |
| 934 |
> |
call get_interatomic_vector(q_Row(:,atom1), & |
| 935 |
> |
q_Col(:,atom2), d_atm, ratmsq) |
| 936 |
> |
#else |
| 937 |
> |
call get_interatomic_vector(q(:,atom1), & |
| 938 |
> |
q(:,atom2), d_atm, ratmsq) |
| 939 |
|
#endif |
| 940 |
< |
endif |
| 941 |
< |
|
| 942 |
< |
if (loop .eq. PREPAIR_LOOP) then |
| 940 |
> |
endif |
| 941 |
> |
|
| 942 |
> |
if (loop .eq. PREPAIR_LOOP) then |
| 943 |
|
#ifdef IS_MPI |
| 944 |
< |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
| 945 |
< |
rgrpsq, d_grp, do_pot, do_stress, & |
| 946 |
< |
eFrame, A, f, t, pot_local) |
| 944 |
> |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
| 945 |
> |
rgrpsq, d_grp, do_pot, do_stress, & |
| 946 |
> |
eFrame, A, f, t, pot_local) |
| 947 |
|
#else |
| 948 |
< |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
| 949 |
< |
rgrpsq, d_grp, do_pot, do_stress, & |
| 950 |
< |
eFrame, A, f, t, pot) |
| 948 |
> |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
| 949 |
> |
rgrpsq, d_grp, do_pot, do_stress, & |
| 950 |
> |
eFrame, A, f, t, pot) |
| 951 |
|
#endif |
| 952 |
< |
else |
| 952 |
> |
else |
| 953 |
|
#ifdef IS_MPI |
| 954 |
< |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 955 |
< |
do_pot, & |
| 956 |
< |
eFrame, A, f, t, pot_local, vpair, fpair) |
| 954 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 955 |
> |
do_pot, eFrame, A, f, t, pot_local, vpair, & |
| 956 |
> |
fpair, d_grp, rgrp, fstrs) |
| 957 |
|
#else |
| 958 |
< |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 959 |
< |
do_pot, & |
| 960 |
< |
eFrame, A, f, t, pot, vpair, fpair) |
| 958 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 959 |
> |
do_pot, eFrame, A, f, t, pot, vpair, fpair, & |
| 960 |
> |
d_grp, rgrp, fstrs) |
| 961 |
|
#endif |
| 962 |
+ |
f2strs(1:3) = f2strs(1:3) + fstrs(1:3) |
| 963 |
+ |
vij = vij + vpair |
| 964 |
+ |
fij(1:3) = fij(1:3) + fpair(1:3) |
| 965 |
+ |
endif |
| 966 |
+ |
enddo inner |
| 967 |
+ |
enddo |
| 968 |
|
|
| 969 |
< |
vij = vij + vpair |
| 970 |
< |
fij(1:3) = fij(1:3) + fpair(1:3) |
| 971 |
< |
endif |
| 972 |
< |
enddo inner |
| 973 |
< |
enddo |
| 974 |
< |
|
| 975 |
< |
if (loop .eq. PAIR_LOOP) then |
| 976 |
< |
if (in_switching_region) then |
| 977 |
< |
swderiv = vij*dswdr/rgrp |
| 978 |
< |
fij(1) = fij(1) + swderiv*d_grp(1) |
| 995 |
< |
fij(2) = fij(2) + swderiv*d_grp(2) |
| 996 |
< |
fij(3) = fij(3) + swderiv*d_grp(3) |
| 997 |
< |
|
| 998 |
< |
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
| 999 |
< |
atom1=groupListRow(ia) |
| 1000 |
< |
mf = mfactRow(atom1) |
| 969 |
> |
if (loop .eq. PAIR_LOOP) then |
| 970 |
> |
if (in_switching_region) then |
| 971 |
> |
swderiv = vij*dswdr/rgrp |
| 972 |
> |
fij(1) = fij(1) + swderiv*d_grp(1) |
| 973 |
> |
fij(2) = fij(2) + swderiv*d_grp(2) |
| 974 |
> |
fij(3) = fij(3) + swderiv*d_grp(3) |
| 975 |
> |
|
| 976 |
> |
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
| 977 |
> |
atom1=groupListRow(ia) |
| 978 |
> |
mf = mfactRow(atom1) |
| 979 |
|
#ifdef IS_MPI |
| 980 |
< |
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
| 981 |
< |
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
| 982 |
< |
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
| 980 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
| 981 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
| 982 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
| 983 |
|
#else |
| 984 |
< |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
| 985 |
< |
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
| 986 |
< |
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
| 984 |
> |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
| 985 |
> |
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
| 986 |
> |
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
| 987 |
|
#endif |
| 988 |
< |
enddo |
| 989 |
< |
|
| 990 |
< |
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
| 991 |
< |
atom2=groupListCol(jb) |
| 992 |
< |
mf = mfactCol(atom2) |
| 988 |
> |
enddo |
| 989 |
> |
|
| 990 |
> |
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
| 991 |
> |
atom2=groupListCol(jb) |
| 992 |
> |
mf = mfactCol(atom2) |
| 993 |
|
#ifdef IS_MPI |
| 994 |
< |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
| 995 |
< |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
| 996 |
< |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
| 994 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
| 995 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
| 996 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
| 997 |
|
#else |
| 998 |
< |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
| 999 |
< |
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
| 1000 |
< |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
| 998 |
> |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
| 999 |
> |
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
| 1000 |
> |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
| 1001 |
|
#endif |
| 1002 |
< |
enddo |
| 1003 |
< |
endif |
| 1002 |
> |
enddo |
| 1003 |
> |
endif |
| 1004 |
|
|
| 1005 |
< |
if (do_stress) call add_stress_tensor(d_grp, fij) |
| 1005 |
> |
if (do_stress) call add_stress_tensor(d_grp, fij) |
| 1006 |
> |
endif |
| 1007 |
|
endif |
| 1008 |
< |
end if |
| 1008 |
> |
endif |
| 1009 |
|
enddo |
| 1010 |
< |
|
| 1010 |
> |
|
| 1011 |
|
enddo outer |
| 1012 |
|
|
| 1013 |
|
if (update_nlist) then |
| 1067 |
|
|
| 1068 |
|
if (do_pot) then |
| 1069 |
|
! scatter/gather pot_row into the members of my column |
| 1070 |
< |
do i = 1,POT_ARRAY_SIZE |
| 1070 |
> |
do i = 1,LR_POT_TYPES |
| 1071 |
|
call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row) |
| 1072 |
|
end do |
| 1073 |
|
! scatter/gather pot_local into all other procs |
| 1074 |
|
! add resultant to get total pot |
| 1075 |
|
do i = 1, nlocal |
| 1076 |
< |
pot_local(1:POT_ARRAY_SIZE) = pot_local(1:POT_ARRAY_SIZE) & |
| 1077 |
< |
+ pot_Temp(1:POT_ARRAY_SIZE,i) |
| 1076 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) & |
| 1077 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
| 1078 |
|
enddo |
| 1079 |
|
|
| 1080 |
|
pot_Temp = 0.0_DP |
| 1081 |
< |
do i = 1,POT_ARRAY_SIZE |
| 1081 |
> |
do i = 1,LR_POT_TYPES |
| 1082 |
|
call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col) |
| 1083 |
|
end do |
| 1084 |
|
do i = 1, nlocal |
| 1085 |
< |
pot_local(1:POT_ARRAY_SIZE) = pot_local(1:POT_ARRAY_SIZE)& |
| 1086 |
< |
+ pot_Temp(1:POT_ARRAY_SIZE,i) |
| 1085 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)& |
| 1086 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
| 1087 |
|
enddo |
| 1088 |
|
|
| 1089 |
|
endif |
| 1090 |
|
#endif |
| 1091 |
|
|
| 1092 |
< |
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
| 1092 |
> |
if (SIM_requires_postpair_calc) then |
| 1093 |
> |
do i = 1, nlocal |
| 1094 |
> |
|
| 1095 |
> |
! we loop only over the local atoms, so we don't need row and column |
| 1096 |
> |
! lookups for the types |
| 1097 |
> |
|
| 1098 |
> |
me_i = atid(i) |
| 1099 |
> |
|
| 1100 |
> |
! is the atom electrostatic? See if it would have an |
| 1101 |
> |
! electrostatic interaction with itself |
| 1102 |
> |
iHash = InteractionHash(me_i,me_i) |
| 1103 |
|
|
| 1104 |
< |
if (electrostaticSummationMethod == REACTION_FIELD) then |
| 1116 |
< |
|
| 1104 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1105 |
|
#ifdef IS_MPI |
| 1106 |
< |
call scatter(rf_Row,rf,plan_atom_row_3d) |
| 1107 |
< |
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) |
| 1106 |
> |
call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), & |
| 1107 |
> |
t, do_pot) |
| 1108 |
|
#else |
| 1109 |
< |
me_i = atid(i) |
| 1109 |
> |
call self_self(i, eFrame, pot(ELECTROSTATIC_POT), & |
| 1110 |
> |
t, do_pot) |
| 1111 |
|
#endif |
| 1112 |
< |
iHash = InteractionHash(me_i,me_j) |
| 1112 |
> |
endif |
| 1113 |
> |
|
| 1114 |
> |
|
| 1115 |
> |
if (electrostaticSummationMethod.eq.REACTION_FIELD) then |
| 1116 |
|
|
| 1117 |
< |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1118 |
< |
|
| 1119 |
< |
mu_i = getDipoleMoment(me_i) |
| 1120 |
< |
|
| 1121 |
< |
!! The reaction field needs to include a self contribution |
| 1122 |
< |
!! to the field: |
| 1123 |
< |
call accumulate_self_rf(i, mu_i, eFrame) |
| 1124 |
< |
!! Get the reaction field contribution to the |
| 1125 |
< |
!! potential and torques: |
| 1126 |
< |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
| 1117 |
> |
! loop over the excludes to accumulate RF stuff we've |
| 1118 |
> |
! left out of the normal pair loop |
| 1119 |
> |
|
| 1120 |
> |
do i1 = 1, nSkipsForAtom(i) |
| 1121 |
> |
j = skipsForAtom(i, i1) |
| 1122 |
> |
|
| 1123 |
> |
! prevent overcounting of the skips |
| 1124 |
> |
if (i.lt.j) then |
| 1125 |
> |
call get_interatomic_vector(q(:,i), & |
| 1126 |
> |
q(:,j), d_atm, ratmsq) |
| 1127 |
> |
rVal = dsqrt(ratmsq) |
| 1128 |
> |
call get_switch(ratmsq, sw, dswdr, rVal, group_switch, & |
| 1129 |
> |
in_switching_region) |
| 1130 |
|
#ifdef IS_MPI |
| 1131 |
< |
pot_local(RF_POT) = pot_local(RF_POT) + rfpot |
| 1131 |
> |
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
| 1132 |
> |
vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot) |
| 1133 |
|
#else |
| 1134 |
< |
pot(RF_POT) = pot(RF_POT) + rfpot |
| 1135 |
< |
|
| 1134 |
> |
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
| 1135 |
> |
vpair, pot(ELECTROSTATIC_POT), f, t, do_pot) |
| 1136 |
|
#endif |
| 1137 |
< |
endif |
| 1138 |
< |
enddo |
| 1139 |
< |
endif |
| 1137 |
> |
endif |
| 1138 |
> |
enddo |
| 1139 |
> |
endif |
| 1140 |
> |
enddo |
| 1141 |
|
endif |
| 1142 |
< |
|
| 1156 |
< |
|
| 1142 |
> |
|
| 1143 |
|
#ifdef IS_MPI |
| 1144 |
< |
|
| 1144 |
> |
|
| 1145 |
|
if (do_pot) then |
| 1146 |
< |
pot(1:POT_ARRAY_SIZE) = pot(1:POT_ARRAY_SIZE) & |
| 1147 |
< |
+ pot_local(1:POT_ARRAY_SIZE) |
| 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... |
| 1146 |
> |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, & |
| 1147 |
> |
mpi_comm_world,mpi_err) |
| 1148 |
|
endif |
| 1149 |
< |
|
| 1149 |
> |
|
| 1150 |
|
if (do_stress) then |
| 1151 |
|
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
| 1152 |
|
mpi_comm_world,mpi_err) |
| 1153 |
|
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
| 1154 |
|
mpi_comm_world,mpi_err) |
| 1155 |
|
endif |
| 1156 |
< |
|
| 1156 |
> |
|
| 1157 |
|
#else |
| 1158 |
< |
|
| 1158 |
> |
|
| 1159 |
|
if (do_stress) then |
| 1160 |
|
tau = tau_Temp |
| 1161 |
|
virial = virial_Temp |
| 1162 |
|
endif |
| 1163 |
< |
|
| 1163 |
> |
|
| 1164 |
|
#endif |
| 1165 |
< |
|
| 1165 |
> |
|
| 1166 |
|
end subroutine do_force_loop |
| 1167 |
|
|
| 1168 |
+ |
!!$ subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
| 1169 |
+ |
!!$ eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp) |
| 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, fstrs) |
| 1172 |
|
|
| 1173 |
|
real( kind = dp ) :: vpair, sw |
| 1174 |
< |
real( kind = dp ), dimension(POT_ARRAY_SIZE) :: pot |
| 1174 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
| 1175 |
|
real( kind = dp ), dimension(3) :: fpair |
| 1176 |
+ |
real( kind = dp ), dimension(3) :: fstrs |
| 1177 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
| 1178 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 1179 |
|
real( kind = dp ), dimension(9,nLocal) :: A |
| 1183 |
|
logical, intent(inout) :: do_pot |
| 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 |
| 1204 |
|
#endif |
| 1205 |
|
|
| 1206 |
|
iHash = InteractionHash(me_i, me_j) |
| 1207 |
< |
|
| 1207 |
> |
|
| 1208 |
|
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
| 1209 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot(LJ_POT), f, do_pot) |
| 1209 |
> |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1210 |
> |
pot(VDW_POT), f, do_pot) |
| 1211 |
|
endif |
| 1212 |
< |
|
| 1212 |
> |
|
| 1213 |
|
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1214 |
+ |
!!$ call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1215 |
+ |
!!$ pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot) |
| 1216 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1217 |
< |
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot) |
| 1226 |
< |
|
| 1227 |
< |
if (electrostaticSummationMethod == REACTION_FIELD) then |
| 1228 |
< |
|
| 1229 |
< |
! CHECK ME (RF needs to know about all electrostatic types) |
| 1230 |
< |
call accumulate_rf(i, j, r, eFrame, sw) |
| 1231 |
< |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
| 1232 |
< |
endif |
| 1233 |
< |
|
| 1217 |
> |
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot, fstrs) |
| 1218 |
|
endif |
| 1219 |
< |
|
| 1219 |
> |
|
| 1220 |
|
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
| 1221 |
|
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1222 |
< |
pot(STICKY_POT), A, f, t, do_pot) |
| 1222 |
> |
pot(HB_POT), A, f, t, do_pot) |
| 1223 |
|
endif |
| 1224 |
< |
|
| 1224 |
> |
|
| 1225 |
|
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
| 1226 |
|
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1227 |
< |
pot(STICKYPOWER_POT), A, f, t, do_pot) |
| 1227 |
> |
pot(HB_POT), A, f, t, do_pot) |
| 1228 |
|
endif |
| 1229 |
< |
|
| 1229 |
> |
|
| 1230 |
|
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
| 1231 |
|
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1232 |
< |
pot(GAYBERNE_POT), A, f, t, do_pot) |
| 1232 |
> |
pot(VDW_POT), A, f, t, do_pot) |
| 1233 |
|
endif |
| 1234 |
|
|
| 1235 |
|
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
| 1236 |
< |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1237 |
< |
! pot(GAYBERNE_LJ_POT), A, f, t, do_pot) |
| 1236 |
> |
call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1237 |
> |
pot(VDW_POT), A, f, t, do_pot) |
| 1238 |
|
endif |
| 1239 |
< |
|
| 1239 |
> |
|
| 1240 |
|
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
| 1241 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot(EAM_POT), f, & |
| 1242 |
< |
do_pot) |
| 1241 |
> |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1242 |
> |
pot(METALLIC_POT), f, do_pot) |
| 1243 |
|
endif |
| 1244 |
< |
|
| 1244 |
> |
|
| 1245 |
|
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
| 1246 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1247 |
< |
pot(SHAPE_POT), A, f, t, do_pot) |
| 1247 |
> |
pot(VDW_POT), A, f, t, do_pot) |
| 1248 |
|
endif |
| 1249 |
< |
|
| 1249 |
> |
|
| 1250 |
|
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
| 1251 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1252 |
< |
pot(SHAPE_LJ_POT), A, f, t, do_pot) |
| 1252 |
> |
pot(VDW_POT), A, f, t, do_pot) |
| 1253 |
|
endif |
| 1254 |
< |
|
| 1254 |
> |
|
| 1255 |
|
end subroutine do_pair |
| 1256 |
|
|
| 1257 |
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
| 1258 |
|
do_pot, do_stress, eFrame, A, f, t, pot) |
| 1259 |
|
|
| 1260 |
|
real( kind = dp ) :: sw |
| 1261 |
< |
real( kind = dp ), dimension(POT_ARRAY_SIZE) :: pot |
| 1261 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
| 1262 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 1263 |
|
real (kind=dp), dimension(9,nLocal) :: A |
| 1264 |
|
real (kind=dp), dimension(3,nLocal) :: f |
| 1293 |
|
|
| 1294 |
|
subroutine do_preforce(nlocal,pot) |
| 1295 |
|
integer :: nlocal |
| 1296 |
< |
real( kind = dp ),dimension(POT_ARRAY_SIZE) :: pot |
| 1296 |
> |
real( kind = dp ),dimension(LR_POT_TYPES) :: pot |
| 1297 |
|
|
| 1298 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1299 |
< |
call calc_EAM_preforce_Frho(nlocal,pot(EAM_POT)) |
| 1299 |
> |
call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT)) |
| 1300 |
|
endif |
| 1301 |
|
|
| 1302 |
|
|
| 1382 |
|
pot_Col = 0.0_dp |
| 1383 |
|
pot_Temp = 0.0_dp |
| 1384 |
|
|
| 1401 |
– |
rf_Row = 0.0_dp |
| 1402 |
– |
rf_Col = 0.0_dp |
| 1403 |
– |
rf_Temp = 0.0_dp |
| 1404 |
– |
|
| 1385 |
|
#endif |
| 1386 |
|
|
| 1387 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1388 |
|
call clean_EAM() |
| 1389 |
|
endif |
| 1390 |
|
|
| 1411 |
– |
rf = 0.0_dp |
| 1391 |
|
tau_Temp = 0.0_dp |
| 1392 |
|
virial_Temp = 0.0_dp |
| 1393 |
|
end subroutine zero_work_arrays |
| 1484 |
|
doesit = FF_uses_EAM |
| 1485 |
|
end function FF_RequiresPrepairCalc |
| 1486 |
|
|
| 1508 |
– |
function FF_RequiresPostpairCalc() result(doesit) |
| 1509 |
– |
logical :: doesit |
| 1510 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
| 1511 |
– |
end function FF_RequiresPostpairCalc |
| 1512 |
– |
|
| 1487 |
|
#ifdef PROFILE |
| 1488 |
|
function getforcetime() result(totalforcetime) |
| 1489 |
|
real(kind=dp) :: totalforcetime |
