Hello, I am trying to run VASP calculations on a Slurm cluster using srun, but I have encountered a very strange issue. When I check the job status with squeue, it shows that my job is "Running," but in reality, no VASP processes are being started. VASP-interactive also doesn't produce any errors. It successfully creates the initial files but gets stuck in the 'while self.process.poll() is not None' loop, which is quite strange.
I tried using submitit with subprocess.Popen() and mpirun to execute your _start_vasp_process() function, and I encountered the same bug. It was only when I modified the command parameter from 'mpirun -np xx vasp_std' to 'vasp_std' that I was able to successfully start VASP on a single thread.
I have tried many things and ruled out environment variables as the possible cause, but I still can't find the reason for this bug. Although I feel that this may not be an issue with your code and could be related to Slurm or mpirun, I believe others might have faced similar problems. Therefore, I have opened an issue in the hope of getting a solution from you. Thank you!
Hello, I am trying to run VASP calculations on a Slurm cluster using srun, but I have encountered a very strange issue. When I check the job status with squeue, it shows that my job is "Running," but in reality, no VASP processes are being started. VASP-interactive also doesn't produce any errors. It successfully creates the initial files but gets stuck in the 'while self.process.poll() is not None' loop, which is quite strange.
I tried using submitit with subprocess.Popen() and mpirun to execute your _start_vasp_process() function, and I encountered the same bug. It was only when I modified the command parameter from 'mpirun -np xx vasp_std' to 'vasp_std' that I was able to successfully start VASP on a single thread.
I have tried many things and ruled out environment variables as the possible cause, but I still can't find the reason for this bug. Although I feel that this may not be an issue with your code and could be related to Slurm or mpirun, I believe others might have faced similar problems. Therefore, I have opened an issue in the hope of getting a solution from you. Thank you!
Below is the code I used to run VASP with srun:
This is the code I used with submitit and subprocess.Popen() to start VASP with mpirun.
This is the work_dir looks like: