fix bug related to group

brucefan1983 · Aug 24, 2023 · 0b2e890 · 0b2e890
1 parent 4799153
commit 0b2e890
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Showing 4 changed files with 34 additions and 9 deletions.
diff --git a/src/mc/mc.cu b/src/mc/mc.cu
@@ -36,7 +36,7 @@ void MC::compute(int step, int num_steps, Atom& atom, Box& box, std::vector<Grou
     if ((step + 2) % num_steps_md == 0) {
       double temperature =
         temperature_initial + step * (temperature_final - temperature_initial) / num_steps;
-      mc_ensemble->compute(step + 2, temperature, atom, box, group[grouping_method], group_id);
+      mc_ensemble->compute(step + 2, temperature, atom, box, group, grouping_method, group_id);
     }
   }
 }

diff --git a/src/mc/mc_ensemble.cuh b/src/mc/mc_ensemble.cuh
@@ -30,8 +30,14 @@ public:
   MC_Ensemble(void);
   virtual ~MC_Ensemble(void);
 
-  virtual void
-  compute(int md_step, double temperature, Atom& atom, Box& box, Group& group, int group_id) = 0;
+  virtual void compute(
+    int md_step,
+    double temperature,
+    Atom& atom,
+    Box& box,
+    std::vector<Group>& group,
+    int grouping_method,
+    int group_id) = 0;
 
 protected:
   int num_steps_mc = 0;

diff --git a/src/mc/mc_ensemble_canonical.cu b/src/mc/mc_ensemble_canonical.cu
@@ -221,7 +221,13 @@ static bool check_if_small_box(const double rc, const Box& box)
 }
 
 void MC_Ensemble_Canonical::compute(
-  int md_step, double temperature, Atom& atom, Box& box, Group& group, int group_id)
+  int md_step,
+  double temperature,
+  Atom& atom,
+  Box& box,
+  std::vector<Group>& groups,
+  int grouping_method,
+  int group_id)
 {
   if (check_if_small_box(nep_energy.paramb.rc_radial, box)) {
     printf("Cannot use small box for MCMD.\n");
@@ -233,17 +239,24 @@ void MC_Ensemble_Canonical::compute(
     type_after.resize(atom.number_of_atoms);
   }
 
-  int group_size = group.cpu_size[group_id];
+  int group_size =
+    groups.size() > 0 ? groups[grouping_method].cpu_size[group_id] : atom.number_of_atoms;
   std::uniform_int_distribution<int> r1(0, group_size - 1);
 
   int num_accepted = 0;
   for (int step = 0; step < num_steps_mc; ++step) {
 
-    int i = group.cpu_contents[group.cpu_size_sum[group_id] + r1(rng)];
+    int i = groups.size() > 0
+              ? groups[grouping_method]
+                  .cpu_contents[groups[grouping_method].cpu_size_sum[group_id] + r1(rng)]
+              : r1(rng);
     int type_i = atom.cpu_type[i];
     int j = 0, type_j = type_i;
     while (type_i == type_j) {
-      j = group.cpu_contents[group.cpu_size_sum[group_id] + r1(rng)];
+      j = groups.size() > 0
+            ? groups[grouping_method]
+                .cpu_contents[groups[grouping_method].cpu_size_sum[group_id] + r1(rng)]
+            : r1(rng);
       type_j = atom.cpu_type[j];
     }
 

diff --git a/src/mc/mc_ensemble_canonical.cuh b/src/mc/mc_ensemble_canonical.cuh
@@ -22,8 +22,14 @@ public:
   MC_Ensemble_Canonical(int num_steps_mc);
   virtual ~MC_Ensemble_Canonical(void);
 
-  virtual void
-  compute(int md_step, double temperature, Atom& atom, Box& box, Group& group, int group_id);
+  virtual void compute(
+    int md_step,
+    double temperature,
+    Atom& atom,
+    Box& box,
+    std::vector<Group>& group,
+    int grouping_method,
+    int group_id);
 
 private:
   GPU_Vector<int> NN_ij;