use group in mcmd

brucefan1983 · Aug 23, 2023 · 4799153 · 4799153
1 parent e23d295
commit 4799153
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Showing 6 changed files with 14 additions and 10 deletions.
diff --git a/src/main_gpumd/run.cu b/src/main_gpumd/run.cu
@@ -215,7 +215,7 @@ void Run::perform_a_run()
 
     integrate.compute2(time_step, double(step) / number_of_steps, group, box, atom, thermo);
 
-    mc.compute(step, number_of_steps, atom, box);
+    mc.compute(step, number_of_steps, atom, box, group);
 
     measure.process(
       number_of_steps,

diff --git a/src/mc/mc.cu b/src/mc/mc.cu
@@ -30,13 +30,13 @@ void MC::initialize(void)
 
 void MC::finalize(void) { do_mcmd = false; }
 
-void MC::compute(int step, int num_steps, Atom& atom, Box& box)
+void MC::compute(int step, int num_steps, Atom& atom, Box& box, std::vector<Group>& group)
 {
   if (do_mcmd) {
     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);
+      mc_ensemble->compute(step + 2, temperature, atom, box, group[grouping_method], group_id);
     }
   }
 }

diff --git a/src/mc/mc.cuh b/src/mc/mc.cuh
@@ -30,7 +30,7 @@ public:
 
   void initialize(void);
   void finalize(void);
-  void compute(int step, int num_steps, Atom& atom, Box& box);
+  void compute(int step, int num_steps, Atom& atom, Box& box, std::vector<Group>& group);
 
   void parse_mc(
     const char** param, int num_param, std::vector<Group>& group, std::vector<int>& cpu_type);

diff --git a/src/mc/mc_ensemble.cuh b/src/mc/mc_ensemble.cuh
@@ -30,7 +30,8 @@ public:
   MC_Ensemble(void);
   virtual ~MC_Ensemble(void);
 
-  virtual void compute(int md_step, double temperature, Atom& atom, Box& box) = 0;
+  virtual void
+  compute(int md_step, double temperature, Atom& atom, Box& box, Group& group, 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
@@ -220,7 +220,8 @@ static bool check_if_small_box(const double rc, const Box& box)
   return is_small_box;
 }
 
-void MC_Ensemble_Canonical::compute(int md_step, double temperature, Atom& atom, Box& box)
+void MC_Ensemble_Canonical::compute(
+  int md_step, double temperature, Atom& atom, Box& box, Group& group, int group_id)
 {
   if (check_if_small_box(nep_energy.paramb.rc_radial, box)) {
     printf("Cannot use small box for MCMD.\n");
@@ -232,16 +233,17 @@ void MC_Ensemble_Canonical::compute(int md_step, double temperature, Atom& atom,
     type_after.resize(atom.number_of_atoms);
   }
 
-  std::uniform_int_distribution<int> r1(0, atom.number_of_atoms - 1);
+  int group_size = group.cpu_size[group_id];
+  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 = r1(rng);
+    int i = group.cpu_contents[group.cpu_size_sum[group_id] + r1(rng)];
     int type_i = atom.cpu_type[i];
     int j = 0, type_j = type_i;
     while (type_i == type_j) {
-      j = r1(rng);
+      j = group.cpu_contents[group.cpu_size_sum[group_id] + r1(rng)];
       type_j = atom.cpu_type[j];
     }
 

diff --git a/src/mc/mc_ensemble_canonical.cuh b/src/mc/mc_ensemble_canonical.cuh
@@ -22,7 +22,8 @@ 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);
+  virtual void
+  compute(int md_step, double temperature, Atom& atom, Box& box, Group& group, int group_id);
 
 private:
   GPU_Vector<int> NN_ij;