check the number of calls to add_force

brucefan1983 · Jun 27, 2024 · 34d7e27 · 34d7e27
1 parent af59204
commit 34d7e27
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Showing 2 changed files with 5 additions and 3 deletions.
diff --git a/src/main_gpumd/add_force.cu b/src/main_gpumd/add_force.cu
@@ -55,7 +55,7 @@ void Add_Force::compute(const int step, const std::vector<Group>& groups, Atom&
  const int num_atoms_total = atom.force_per_atom.size() / 3;
  const int group_size = groups[grouping_method_[call]].cpu_size[group_id_[call]];
  const int group_size_sum = groups[grouping_method_[call]].cpu_size_sum[group_id_[call]];
- add_force<<<(atom.number_of_atoms - 1) / 64 + 1, 64>>>(
+ add_force<<<(group_size - 1) / 64 + 1, 64>>>(
  group_size,
  group_size_sum,
  groups[grouping_method_[call]].contents.data(),
@@ -154,7 +154,9 @@ void Add_Force::parse(const char** param, int num_param, const std::vector<Group
 
  ++num_calls_;
 
- exit(1);
+ if (num_calls_ > 10) {
+ PRINT_INPUT_ERROR("add_force cannot be used more than 10 times in one run.");
+ }
 }
 
 void Add_Force::finalize() 

diff --git a/src/main_gpumd/run.cu b/src/main_gpumd/run.cu
@@ -466,7 +466,7 @@ void Run::parse_one_keyword(std::vector<std::string>& tokens)
  electron_stop.parse(param, num_param, atom.number_of_atoms, number_of_types);
  } else if (strcmp(param[0], "add_force") == 0) {
  add_force.parse(param, num_param, group);
- }else if (strcmp(param[0], "mc") == 0) {
+ } else if (strcmp(param[0], "mc") == 0) {
  mc.parse_mc(param, num_param, group, atom);
  } else if (strcmp(param[0], "dftd3") == 0) {
  // nothing here; will be handled elsewhere