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autotest: run relaxation tasks in parallel #573

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Oct 15, 2021
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autotest: run relaxation tasks in parallel #573

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96 changes: 63 additions & 33 deletions dpgen/auto_test/common_equi.py
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Original file line number Diff line number Diff line change
Expand Up @@ -2,6 +2,7 @@
import os
import warnings
from monty.serialization import dumpfn
from multiprocessing import Pool

import dpgen.auto_test.lib.crys as crys
import dpgen.auto_test.lib.util as util
Expand Down Expand Up @@ -111,6 +112,47 @@ def make_equi(confs,
inter.make_input_file(ii, 'relaxation', relax_param)


def worker(work_path,
run_task,
forward_common_files,
forward_files,
backward_files,
mdata,
inter_type):
machine, resources, command, group_size = util.get_machine_info(mdata, inter_type)
disp = make_dispatcher(machine, resources, work_path, [run_task], group_size)
print("%s --> Runing... " % (work_path))

api_version = mdata.get('api_version', '0.9')
if LooseVersion(api_version) < LooseVersion('1.0'):
warnings.warn(f"the dpdispatcher will be updated to new version."
f"And the interface may be changed. Please check the documents for more details")
disp.run_jobs(resources,
command,
work_path,
[run_task],
group_size,
forward_common_files,
forward_files,
backward_files,
outlog='outlog',
errlog='errlog')
elif LooseVersion(api_version) >= LooseVersion('1.0'):
submission = make_submission(
mdata_machine=machine,
mdata_resource=resources,
commands=[command],
work_path=work_path,
run_tasks=run_task,
group_size=group_size,
forward_common_files=forward_common_files,
forward_files=forward_files,
backward_files=backward_files,
outlog='outlog',
errlog='errlog'
)
submission.run_submission()

def run_equi(confs,
inter_param,
mdata):
Expand All @@ -120,6 +162,11 @@ def run_equi(confs,
for conf in confs:
conf_dirs.extend(glob.glob(conf))
conf_dirs.sort()

processes = len(conf_dirs)
pool = Pool(processes=processes)
print("Submit job via %d processes" % processes)

# generate a list of task names like mp-xxx/relaxation/relax_task
# ...
work_path_list = []
Expand Down Expand Up @@ -150,45 +197,28 @@ def run_equi(confs,
if len(run_tasks) == 0:
return
else:
# if LooseVersion()
run_tasks = [os.path.basename(ii) for ii in all_task]
machine, resources, command, group_size = util.get_machine_info(mdata, inter_type)
print('%d tasks will be submited '%len(run_tasks))
multiple_ret = []
for ii in range(len(work_path_list)):
work_path = work_path_list[ii]
disp = make_dispatcher(machine, resources, work_path, [run_tasks[ii]], group_size)
print("%s --> Runing... "%(work_path))

api_version = mdata.get('api_version', '0.9')
if LooseVersion(api_version) < LooseVersion('1.0'):
warnings.warn(f"the dpdispatcher will be updated to new version."
f"And the interface may be changed. Please check the documents for more details")
disp.run_jobs(resources,
command,
work_path,
[run_tasks[ii]],
group_size,
forward_common_files,
forward_files,
backward_files,
outlog='outlog',
errlog='errlog')
elif LooseVersion(api_version) >= LooseVersion('1.0'):
submission = make_submission(
mdata_machine=machine,
mdata_resource=resources,
commands=[command],
work_path=work_path,
run_tasks=run_tasks,
group_size=group_size,
forward_common_files=forward_common_files,
forward_files=forward_files,
backward_files=backward_files,
outlog = 'outlog',
errlog = 'errlog'
)
submission.run_submission()

ret = pool.apply_async(worker, (work_path,
run_tasks[ii],
forward_common_files,
forward_files,
backward_files,
mdata,
inter_type,
))
multiple_ret.append(ret)
pool.close()
pool.join()
for ii in range(len(multiple_ret)):
if not multiple_ret[ii].successful():
raise RuntimeError("Task %d is not successful! work_path: %s " % (ii, work_path_list[ii]))
print('finished')

def post_equi(confs, inter_param):
# find all POSCARs and their name like mp-xxx
Expand Down