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mushroomfire · Nov 4, 2024 · 271b8a1 · 271b8a1
1 parent fb3d6f2
commit 271b8a1
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Showing 2 changed files with 4 additions and 4 deletions.
diff --git a/mdapy/steinhardt_bond_orientation.py b/mdapy/steinhardt_bond_orientation.py
@@ -555,7 +555,7 @@ def _compute(
                         a_qnm_r[i, j, k] = qnm_r[i, j, k]
                         a_qnm_i[i, j, k] = qnm_i[i, j, k]
 
-            ti.loop_config(serialize=True)
+            # ti.loop_config(serialize=True)
             for i in range(N):
                 if self.voronoi:
                     K = neighbor_number[i]
@@ -818,7 +818,7 @@ def identifySolidLiquid(self, threshold=0.7, n_bond=7):
 
     ti.init()
     start = time()
-    FCC = LatticeMaker(3.615, "FCC", 10, 10, 10)
+    FCC = LatticeMaker(3.615, "FCC", 100, 100, 100)
     FCC.compute()
     print(f"Build FCC time cost: {time()-start} s. Atom number: {FCC.N}.")
 

diff --git a/mdapy/voronoi/_voro.cpp b/mdapy/voronoi/_voro.cpp
@@ -20,7 +20,7 @@ std::tuple<py::array_t<int>, py::array_t<double>, py::array_t<double>> get_voron
     auto c_box = box.mutable_unchecked<double, 2>();
     auto c_boundary = boundary.mutable_unchecked<bool, 1>();
     auto c_neighbor_number = neighbor_number.mutable_unchecked<int, 1>();
-    int N = c_pos.shape(0);
+    size_t N = c_pos.shape(0);
     double ax = c_box(0, 0), bx = c_box(0, 1);
     double ay = c_box(1, 0), by = c_box(1, 1);
     double az = c_box(2, 0), bz = c_box(2, 1);
@@ -58,7 +58,7 @@ std::tuple<py::array_t<int>, py::array_t<double>, py::array_t<double>> get_voron
         }
     }
 
-    int max_neighbor = c_neighbor_number(0);
+    size_t max_neighbor = c_neighbor_number(0);
     for (int i = 1; i < N; ++i)
     {
         if (c_neighbor_number(i) > max_neighbor)