change NUM_CORES

runner.py

@@ -108,7 +108,7 @@ class SimulationRunner:
         result = None
         # 保留1个核心不使用
         num_cores = max(1, multiprocessing.cpu_count() - 1)  # 避免核心数小于 1
-        os.environ['OMP_NUM_THREADS'] = str(num_cores)
+        os.environ['NUM_CORES'] = str(num_cores)
         try:
             env_vars = {
                 "NAME": self.pdb_file.stem,
@@ -196,9 +196,9 @@ def main(simulation_steps, time_step, pdb_folder_path, bash_script_path, gmxrc_p
         pool.join()
 
 if __name__ == "__main__":
-    NSTEPS = 50000000  # Example: 50000000 steps
+    NSTEPS = 50000  # Example: 50000000 steps
     DT = 0.002  # Example: 2 fs time step
-    PDB_FOLDER_PATH = Path("./pdb_test")  # Assuming the PDB files are in a folder named 'pdb_files' in the current directory
+    PDB_FOLDER_PATH = Path("./pdb_gjm")  # Assuming the PDB files are in a folder named 'pdb_files' in the current directory
     # 传入自定义的bash脚本路径
     CUSTOM_BASH_SCRIPT_PATH = Path('md_gromacs.sh')
     # 传入 GMXRC 文件的路径