From e23d2954cdc527e05bd1c09672c5cd6fbdb7bb04 Mon Sep 17 00:00:00 2001
From: Zheyong Fan <brucenju@gmail.com>
Date: Thu, 24 Aug 2023 04:51:14 +0800
Subject: [PATCH] check group for mcmd

---
 src/main_gpumd/run.cu |  2 +-
 src/mc/mc.cu          | 21 ++++++++++++++++++++-
 src/mc/mc.cuh         |  3 ++-
 3 files changed, 23 insertions(+), 3 deletions(-)

diff --git a/src/main_gpumd/run.cu b/src/main_gpumd/run.cu
index d86ca30d8..261ab65b4 100644
--- a/src/main_gpumd/run.cu
+++ b/src/main_gpumd/run.cu
@@ -403,7 +403,7 @@ void Run::parse_one_keyword(std::vector<std::string>& tokens)
   } else if (strcmp(param[0], "electron_stop") == 0) {
     electron_stop.parse(param, num_param, atom.number_of_atoms, number_of_types);
   } else if (strcmp(param[0], "mc") == 0) {
-    mc.parse_mc(param, num_param, group);
+    mc.parse_mc(param, num_param, group, atom.cpu_type);
   } else if (strcmp(param[0], "run") == 0) {
     parse_run(param, num_param);
   } else {
diff --git a/src/mc/mc.cu b/src/mc/mc.cu
index f06391441..73de300fd 100644
--- a/src/mc/mc.cu
+++ b/src/mc/mc.cu
@@ -41,7 +41,8 @@ void MC::compute(int step, int num_steps, Atom& atom, Box& box)
   }
 }
 
-void MC::parse_mc(const char** param, int num_param, std::vector<Group>& groups)
+void MC::parse_mc(
+  const char** param, int num_param, std::vector<Group>& groups, std::vector<int>& cpu_type)
 {
   if (num_param < 6) {
     PRINT_INPUT_ERROR("mc should have at least 5 parameters.\n");
@@ -113,6 +114,24 @@ void MC::parse_mc(const char** param, int num_param, std::vector<Group>& groups)
       if (group_id >= groups[grouping_method].number) {
         PRINT_INPUT_ERROR("Group ID should < number of groups.");
       }
+
+      bool has_multi_types = false;
+      int type0 = 0;
+      for (int k = 0; k < groups[grouping_method].cpu_size[group_id]; ++k) {
+        int n =
+          groups[grouping_method].cpu_contents[groups[grouping_method].cpu_size_sum[group_id] + k];
+        if (k == 0) {
+          type0 = cpu_type[n];
+        } else {
+          if (cpu_type[n] != type0) {
+            has_multi_types = true;
+            break;
+          }
+        }
+      }
+      if (!has_multi_types) {
+        PRINT_INPUT_ERROR("Must have more than one atom type in the specified group.");
+      }
     }
   }
 
diff --git a/src/mc/mc.cuh b/src/mc/mc.cuh
index dfaebbc22..ea12bbc79 100644
--- a/src/mc/mc.cuh
+++ b/src/mc/mc.cuh
@@ -32,7 +32,8 @@ public:
   void finalize(void);
   void compute(int step, int num_steps, Atom& atom, Box& box);
 
-  void parse_mc(const char** param, int num_param, std::vector<Group>& group);
+  void parse_mc(
+    const char** param, int num_param, std::vector<Group>& group, std::vector<int>& cpu_type);
 
 private:
   bool do_mcmd = false;