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Add all SNAP computations and 4D view Kokkos memory allocator

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This commit is contained in:
rohskopf
2023-04-08 11:19:07 -06:00
parent de4dbec661
commit 212b864052
7 changed files with 1118 additions and 57 deletions
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4
src/ML-SNAP/compute_grid.cpp
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@ -57,6 +57,8 @@ ComputeGrid::ComputeGrid(LAMMPS *lmp, int narg, char **arg) :
ComputeGrid::~ComputeGrid()
{
printf("^^^ begin ComputeGrid destructor\n");
if (copymode) return;
deallocate();
}
@ -111,7 +113,7 @@ void ComputeGrid::assign_coords_all()
void ComputeGrid::allocate()
{
// allocate arrays
printf("^^^^^^^^^^^^^^^ ComputeGrid::allocate()\n");
memory->create(grid, size_array_rows, size_array_cols, "grid:grid");
memory->create(gridall, size_array_rows, size_array_cols, "grid:gridall");
if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {