"""Module in charge of running tasks in HPC.""" import os import re import shlex import subprocess import time from pathlib import Path from haddock import log, modules_defaults_path from haddock.core.typing import Any, Container, FilePath, Optional from haddock.gear.yaml2cfg import read_from_yaml_config from haddock.libs.libsubprocess import CNSJob STATE_REGEX = r"JobState=(\w*)" JOB_STATUS_DIC = { "PENDING": "submitted", "RUNNING": "running", "SUSPENDED": "hold", "COMPLETING": "running", "COMPLETED": "finished", "FAILED": "failed", "TIMEOUT": "timed-out", } TERMINATED_STATUS = ( "finished", "failed", "timed-out", ) # if you change these defaults, change also the values in the # modules/defaults.cfg file _tmpcfg = read_from_yaml_config(modules_defaults_path) HPCScheduler_CONCAT_DEFAULT: int = _tmpcfg["concat"] # original value 1 HPCWorker_QUEUE_LIMIT_DEFAULT: int = _tmpcfg[ "queue_limit" ] # original value 100 # noqa: E501 HPCWorker_QUEUE_DEFAULT: str = _tmpcfg["queue"] # original value "" del _tmpcfg class HPCWorker: """Defines the HPC Job.""" def __init__( self, tasks: list[CNSJob], num: int, job_id: Optional[int] = None, workfload_manager: str = "slurm", queue: Optional[str] = None, ) -> None: """ Define the HPC job. Parameters ---------- tasks : list of libs.libcns.CNSJob objects num : int The number of the worker. """ self.tasks = tasks log.debug(f"HPCWorker ready with {len(self.tasks)}") self.job_num = num self.job_id = job_id self.job_status = "unknown" self.moddir = Path(tasks[0].envvars["MODDIR"]) self.toppar = tasks[0].envvars["TOPPAR"] self.cns_folder = tasks[0].envvars["MODULE"] module_name = Path(tasks[0].envvars["MODDIR"]).resolve().stem.split("_")[-1] self.job_fname = Path(self.moddir, f"{module_name}_{num}.job") self.workload_manager = workfload_manager self.queue = queue def prepare_job_file(self, queue_type: str = "slurm") -> None: """Prepare the job file for all the jobs in the task list.""" job_file_contents = create_job_header_funcs[queue_type]( job_name="haddock3", queue=self.queue, ncores=1, work_dir=self.moddir, stdout_path=self.job_fname.with_suffix(".out"), stderr_path=self.job_fname.with_suffix(".err"), ) job_file_contents += create_CNS_export_envvars( MODDIR=self.moddir, MODULE=self.cns_folder, TOPPAR=self.toppar, ) job_file_contents += f"cd {self.moddir}{os.linesep}" for job in self.tasks: cmd = ( f"{job.cns_exec} < {job.input_file} > {job.output_file}" f"{os.linesep}" ) job_file_contents += cmd self.job_fname.write_text(job_file_contents) def run(self) -> None: """Execute the tasks.""" self.prepare_job_file(queue_type=self.workload_manager) cmd = f"sbatch {self.job_fname}" p = subprocess.run(shlex.split(cmd), capture_output=True) self.job_id = int(p.stdout.decode("utf-8").split()[-1]) self.job_status = "submitted" def update_status(self) -> str: """Retrieve the status of this worker.""" cmd = f"scontrol show jobid -dd {self.job_id}" p = subprocess.run(shlex.split(cmd), capture_output=True) out = p.stdout.decode("utf-8") # err = p.stderr.decode('utf-8') if out: status = extract_slurm_status(out) self.job_status = JOB_STATUS_DIC[status] else: self.job_status = "finished" return self.job_status def cancel(self, bypass_statuses: Container[str] = ("finished", "failed")) -> None: """Cancel the execution.""" if self.update_status() not in bypass_statuses: log.info(f"Canceling {self.job_fname.name} - {self.job_id}") cmd = f"scancel {self.job_id}" _ = subprocess.run(shlex.split(cmd), capture_output=True) class HPCScheduler: """Schedules tasks to run in HPC.""" def __init__( self, task_list: list[CNSJob], target_queue: str = HPCWorker_QUEUE_DEFAULT, queue_limit: int = HPCWorker_QUEUE_LIMIT_DEFAULT, concat: int = HPCScheduler_CONCAT_DEFAULT, ) -> None: self.num_tasks = len(task_list) self.queue_limit = queue_limit self.concat = concat # split tasks according to concat level if concat > 1: log.info( f"Concatenating, each .job will produce {concat} " "(or less) models" ) job_list = [task_list[i : i + concat] for i in range(0, len(task_list), concat)] self.worker_list = [HPCWorker(t, j) for j, t in enumerate(job_list, start=1)] # set the queue # (this is outside the comprehension for clarity) if target_queue: for worker in self.worker_list: worker.queue = target_queue log.debug(f"{self.num_tasks} HPC tasks ready.") def run(self) -> None: """Run tasks in the Queue.""" # split by maximum number of submission so we do it in batches batch = [ self.worker_list[i : i + self.queue_limit] for i in range(0, len(self.worker_list), self.queue_limit) ] total_batches = len(batch) try: for batch_num, worker_list in enumerate(batch, start=1): log.info(f"> Running batch {batch_num}/{total_batches}") start = time.time() for worker in worker_list: worker.run() # check if those finished completed: bool = False elapsed: float = 0.0 while not completed: # Initiate count of terminated jobs terminated_count: int = 0 # Loop over workers for worker in worker_list: worker.update_status() # Log status if not finished if worker.job_status != "finished": log.info( f">> {worker.job_fname.name}" f" {worker.job_status}" ) # Increment number of terminated works if worker.job_status in TERMINATED_STATUS: terminated_count += 1 # Check if all terminated if terminated_count == len(worker_list): # Set while loop condition completed = True end = time.time() elapsed = end - start else: # use pre-defined waits if len(worker_list) < 10: sleep_timer = 10 elif len(worker_list) < 50: sleep_timer = 30 else: sleep_timer = 60 log.info(f">> Waiting... ({sleep_timer:.2f}s)") time.sleep(sleep_timer) per = (float(batch_num) / float(total_batches)) * 100 log.info( f">> Batch {batch_num}/{total_batches} took " f"{elapsed:.2f}s to finish, {per:.2f}% complete" ) except KeyboardInterrupt as err: self.terminate() raise err def terminate(self) -> None: """Terminate all jobs in the queue in a controlled way.""" log.info("Terminate signal received, removing jobs from the queue...") for worker in self.worker_list: worker.cancel() log.info("The jobs in the queue were terminated in a controlled way") def create_slurm_header( job_name: FilePath = "haddock3_slurm_job", work_dir: FilePath = ".", stdout_path: FilePath = "haddock3_job.out", stderr_path: FilePath = "haddock3_job.err", queue: Optional[str] = None, ncores: int = 48, ) -> str: """ Create HADDOCK3 Slurm Batch job file. Parameters ---------- job_name : str The name of the job. work_dir : pathlib.Path The working dir of the example. That is, the directory where `input`, `jobs`, and `logs` reside. Injected in `create_job_header`. time : int Time in minutes before job reach TIMEOUT status. **job_params According to `job_setup`. Return ------ str Slurm-based job file for HADDOCK3. """ header = f"#!/usr/bin/env bash{os.linesep}" header += f"#SBATCH -J {job_name}{os.linesep}" if queue: header += f"#SBATCH -p {queue}{os.linesep}" header += f"#SBATCH --nodes=1{os.linesep}" header += f"#SBATCH --tasks-per-node={str(ncores)}{os.linesep}" header += f"#SBATCH --output={stdout_path}{os.linesep}" header += f"#SBATCH --error={stderr_path}{os.linesep}" # commenting the workdir option (not supported by all versions of slurm) # header += f"#SBATCH --workdir={work_dir}{os.linesep}" return header def create_torque_header( job_name: FilePath = "haddock3_slurm_job", work_dir: FilePath = ".", stdout_path: FilePath = "haddock3_job.out", stderr_path: FilePath = "haddock3_job.err", queue: Optional[str] = None, ncores: int = 48, ) -> str: """ Create HADDOCK3 Alcazar job file. Parameters ---------- job_name : str The name of the job. work_dir : pathlib.Path The working dir of the example. That is, the directory where `input`, `jobs`, and `logs` reside. Injected in `create_job_header`. **job_params According to `job_setup`. Return ------ str Torque-based job file for HADDOCK3 benchmarking. """ header = f"#!/usr/bin/env tcsh{os.linesep}" header += f"#PBS -N {job_name}{os.linesep}" if queue: header += f"#PBS -q {queue}{os.linesep}" header += f"#PBS -l nodes=1:ppn={str(ncores)}{os.linesep}" header += f"#PBS -S /bin/tcsh{os.linesep}" header += f"#PBS -o {stdout_path}{os.linesep}" header += f"#PBS -e {stderr_path}{os.linesep}" header += f"#PBS -wd {work_dir}{os.linesep}" return header def to_torque_time(time: int) -> str: """Convert time in minutes to the form hh:mm:ss. Parameters ---------- time : int Time in minutes. Return ------ hh_mm_ss : str Time in the form for HH:MM:SS """ hours = time // 60 remain_mins = time - (hours * 60) # Convert to hh:mm:ss string hh_mm_ss_l = [hours, remain_mins, 0] # Make sure hours contain at least 2 characters hh_mm_ss = "{0:02d}:{1:02d}:{2:02d}".format(*hh_mm_ss_l) return hh_mm_ss def extract_slurm_status(slurm_out: str) -> str: """Extract job status from slurm scontrol stdout. Parameters ---------- slurm_out : str StdOut of `scontrol show jobid -dd {job_id}` command. Return ------ status : str Status of the slurm job. May also return `error`, when job do not exists. """ try: # https://regex101.com/r/M2vbAc/1 status = re.findall(STATE_REGEX, slurm_out)[0] except IndexError: status = "FAILED" return status def create_CNS_export_envvars(**envvars: Any) -> str: """Create a string exporting envvars needed for CNS. Parameters ---------- envvars : dict A dictionary containing envvariables where keys are var names and values are the values. Returns ------- str In the form of: export VAR1=VALUE1 export VAR2=VALUE2 export VAR3=VALUE3 """ exports = os.linesep.join( f"export {key.upper()}={value}" for key, value in envvars.items() ) return exports + os.linesep + os.linesep # the different job submission queues create_job_header_funcs = { "torque": create_torque_header, "slurm": create_slurm_header, }