| 50 |
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| 51 |
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subroutine InitializeForceGlobals(nlocal, thisStat) |
| 52 |
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integer, intent(out) :: thisStat |
| 53 |
< |
integer :: nrow, ncol |
| 54 |
< |
integer :: nrow_group, ncol_group |
| 53 |
> |
integer :: nAtomsInRow, nAtomsInCol |
| 54 |
> |
integer :: nGroupsInRow, nGroupsInCol |
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integer :: nlocal |
| 56 |
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integer :: ndim = 3 |
| 57 |
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integer :: alloc_stat |
| 59 |
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thisStat = 0 |
| 60 |
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| 61 |
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#ifdef IS_MPI |
| 62 |
< |
nrow = getNrow(plan_row) |
| 63 |
< |
ncol = getNcol(plan_col) |
| 64 |
< |
nrow_group = getNrowGroup(plan_row) |
| 65 |
< |
ncol_group = getNcolGroup(plan_col) |
| 62 |
> |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
| 63 |
> |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
| 64 |
> |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
| 65 |
> |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
| 66 |
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| 67 |
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#endif |
| 68 |
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| 70 |
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| 71 |
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#ifdef IS_MPI |
| 72 |
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|
| 73 |
< |
allocate(q_Row(ndim,nrow),stat=alloc_stat) |
| 73 |
> |
allocate(q_Row(ndim,nAtomsInRow),stat=alloc_stat) |
| 74 |
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if (alloc_stat /= 0 ) then |
| 75 |
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thisStat = -1 |
| 76 |
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return |
| 77 |
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endif |
| 78 |
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|
| 79 |
< |
allocate(q_Col(ndim,ncol),stat=alloc_stat) |
| 79 |
> |
allocate(q_Col(ndim,nAtomsInCol),stat=alloc_stat) |
| 80 |
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if (alloc_stat /= 0 ) then |
| 81 |
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thisStat = -1 |
| 82 |
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return |
| 83 |
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endif |
| 84 |
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|
| 85 |
< |
allocate(q_group_Row(ndim,nrow_group),stat=alloc_stat) |
| 85 |
> |
allocate(q_group_Row(ndim,nGroupsInRow),stat=alloc_stat) |
| 86 |
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if (alloc_stat /= 0 ) then |
| 87 |
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thisStat = -1 |
| 88 |
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return |
| 89 |
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endif |
| 90 |
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|
| 91 |
< |
allocate(q_group_Col(ndim,ncol_group),stat=alloc_stat) |
| 91 |
> |
allocate(q_group_Col(ndim,nGroupsInCol),stat=alloc_stat) |
| 92 |
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if (alloc_stat /= 0 ) then |
| 93 |
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thisStat = -1 |
| 94 |
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return |
| 95 |
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endif |
| 96 |
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|
| 97 |
< |
allocate(u_l_Row(ndim,nrow),stat=alloc_stat) |
| 97 |
> |
allocate(u_l_Row(ndim,nAtomsInRow),stat=alloc_stat) |
| 98 |
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if (alloc_stat /= 0 ) then |
| 99 |
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thisStat = -1 |
| 100 |
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return |
| 101 |
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endif |
| 102 |
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|
| 103 |
< |
allocate(u_l_Col(ndim,ncol),stat=alloc_stat) |
| 103 |
> |
allocate(u_l_Col(ndim,nAtomsInCol),stat=alloc_stat) |
| 104 |
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if (alloc_stat /= 0 ) then |
| 105 |
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thisStat = -1 |
| 106 |
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return |
| 107 |
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endif |
| 108 |
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|
| 109 |
< |
allocate(A_row(9,nrow),stat=alloc_stat) |
| 109 |
> |
allocate(A_row(9,nAtomsInRow),stat=alloc_stat) |
| 110 |
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if (alloc_stat /= 0 ) then |
| 111 |
|
thisStat = -1 |
| 112 |
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return |
| 113 |
|
endif |
| 114 |
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|
| 115 |
< |
allocate(A_Col(9,ncol),stat=alloc_stat) |
| 115 |
> |
allocate(A_Col(9,nAtomsInCol),stat=alloc_stat) |
| 116 |
|
if (alloc_stat /= 0 ) then |
| 117 |
|
thisStat = -1 |
| 118 |
|
return |
| 119 |
|
endif |
| 120 |
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|
| 121 |
< |
allocate(pot_row(nrow),stat=alloc_stat) |
| 121 |
> |
allocate(pot_row(nAtomsInRow),stat=alloc_stat) |
| 122 |
|
if (alloc_stat /= 0 ) then |
| 123 |
|
thisStat = -1 |
| 124 |
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return |
| 125 |
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endif |
| 126 |
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|
| 127 |
< |
allocate(pot_Col(ncol),stat=alloc_stat) |
| 127 |
> |
allocate(pot_Col(nAtomsInCol),stat=alloc_stat) |
| 128 |
|
if (alloc_stat /= 0 ) then |
| 129 |
|
thisStat = -1 |
| 130 |
|
return |
| 136 |
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return |
| 137 |
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endif |
| 138 |
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|
| 139 |
< |
allocate(f_Row(ndim,nrow),stat=alloc_stat) |
| 139 |
> |
allocate(f_Row(ndim,nAtomsInRow),stat=alloc_stat) |
| 140 |
|
if (alloc_stat /= 0 ) then |
| 141 |
|
thisStat = -1 |
| 142 |
|
return |
| 143 |
|
endif |
| 144 |
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|
| 145 |
< |
allocate(f_Col(ndim,ncol),stat=alloc_stat) |
| 145 |
> |
allocate(f_Col(ndim,nAtomsInCol),stat=alloc_stat) |
| 146 |
|
if (alloc_stat /= 0 ) then |
| 147 |
|
thisStat = -1 |
| 148 |
|
return |
| 154 |
|
return |
| 155 |
|
endif |
| 156 |
|
|
| 157 |
< |
allocate(t_Row(ndim,nrow),stat=alloc_stat) |
| 157 |
> |
allocate(t_Row(ndim,nAtomsInRow),stat=alloc_stat) |
| 158 |
|
if (alloc_stat /= 0 ) then |
| 159 |
|
thisStat = -1 |
| 160 |
|
return |
| 161 |
|
endif |
| 162 |
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|
| 163 |
< |
allocate(t_Col(ndim,ncol),stat=alloc_stat) |
| 163 |
> |
allocate(t_Col(ndim,nAtomsInCol),stat=alloc_stat) |
| 164 |
|
if (alloc_stat /= 0 ) then |
| 165 |
|
thisStat = -1 |
| 166 |
|
return |
| 179 |
|
endif |
| 180 |
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|
| 181 |
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|
| 182 |
< |
allocate(atid_Row(nrow),stat=alloc_stat) |
| 182 |
> |
allocate(atid_Row(nAtomsInRow),stat=alloc_stat) |
| 183 |
|
if (alloc_stat /= 0 ) then |
| 184 |
|
thisStat = -1 |
| 185 |
|
return |
| 186 |
|
endif |
| 187 |
|
|
| 188 |
< |
allocate(atid_Col(ncol),stat=alloc_stat) |
| 188 |
> |
allocate(atid_Col(nAtomsInCol),stat=alloc_stat) |
| 189 |
|
if (alloc_stat /= 0 ) then |
| 190 |
|
thisStat = -1 |
| 191 |
|
return |
| 192 |
|
endif |
| 193 |
|
|
| 194 |
< |
allocate(rf_Row(ndim,nrow),stat=alloc_stat) |
| 194 |
> |
allocate(rf_Row(ndim,nAtomsInRow),stat=alloc_stat) |
| 195 |
|
if (alloc_stat /= 0 ) then |
| 196 |
|
thisStat = -1 |
| 197 |
|
return |
| 198 |
|
endif |
| 199 |
|
|
| 200 |
< |
allocate(rf_Col(ndim,ncol),stat=alloc_stat) |
| 200 |
> |
allocate(rf_Col(ndim,nAtomsInCol),stat=alloc_stat) |
| 201 |
|
if (alloc_stat /= 0 ) then |
| 202 |
|
thisStat = -1 |
| 203 |
|
return |
