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[testlib] Add generic CP2K check for the cscs-supported apps into hpctestlib/apps #2176

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[testlib] Add generic CP2K check for the cscs-supported apps into hpctestlib/apps #2176

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8b1ff97
add redesigned cp2k tests
hurricane642 Sep 9, 2021
ed4ac7f
delete unneccessary imports
hurricane642 Sep 9, 2021
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312 changes: 158 additions & 154 deletions cscs-checks/apps/cp2k/cp2k_check.py
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# SPDX-License-Identifier: BSD-3-Clause

import reframe as rfm
import reframe.utility.sanity as sn

from hpctestlib.apps.cp2k.nve import Cp2k_NVE


REFERENCE_CPU_PERFORMANCE_SMALL = {
'dom:mc': {
'maint': (202.2, None, 0.05, 's'),
'prod': (202.2, None, 0.05, 's')
},
'daint:mc': {
'maint': (180.9, None, 0.08, 's'),
'prod': (180.9, None, 0.08, 's')
},
'eiger:mc': {
'maint': (70.0, None, 0.08, 's'),
'prod': (46.0, None, 0.05, 's')
},
'pilatus:mc': {
'maint': (70.0, None, 0.08, 's'),
'prod': (70.0, None, 0.08, 's')
},
}

REFERENCE_CPU_PERFORMANCE_LARGE = {
'daint:mc': {
'maint': (141.0, None, 0.05, 's'),
'prod': (113.0, None, 0.05, 's')
},
'eiger:mc': {
'maint': (46.0, None, 0.05, 's'),
'prod': (46.0, None, 0.05, 's')
},
'pilatus:mc': {
'maint': (46.0, None, 0.05, 's'),
'prod': (46.0, None, 0.05, 's')
},
}

REFERENCE_CPU_PERFORMANCE = {
'small': REFERENCE_CPU_PERFORMANCE_SMALL,
'large': REFERENCE_CPU_PERFORMANCE_LARGE,
}

REFERENCE_GPU_PERFORMANCE_SMALL = {
'dom:mc': {
'maint': (251.8, None, 0.15, 's'),
'prod': (240.0, None, 0.05, 's')
},
'daint:mc': {
'maint': (241.3, None, 0.05, 's'),
'prod': (241.3, None, 0.05, 's')
}
}

REFERENCE_GPU_PERFORMANCE_LARGE = {
'daint:mc': {
'maint': (199.6, None, 0.06, 's'),
'prod': (199.6, None, 0.06, 's')
}
}

REFERENCE_GPU_PERFORMANCE = {
'small': REFERENCE_GPU_PERFORMANCE_SMALL,
'large': REFERENCE_GPU_PERFORMANCE_LARGE,
}

REFERENCE_PERFORMANCE = {
'cpu': REFERENCE_CPU_PERFORMANCE,
'gpu': REFERENCE_GPU_PERFORMANCE,
}


@rfm.simple_test
class cp2k_check(Cp2k_NVE):
modules = ['CP2K']
maintainers = ['LM']
tags = {'scs'}
strict_check = False
extra_resources = {
'switches': {
'num_switches': 1
}
}
scale = parameter(['small', 'large'])
mode = parameter(['prod', 'maint'])

class Cp2kCheck(rfm.RunOnlyRegressionTest):
def __init__(self):
@run_after('init')
def env_define(self):
if self.current_system.name in ['eiger', 'pilatus']:
self.valid_prog_environs = ['cpeGNU']
else:
self.valid_prog_environs = ['builtin']

self.modules = ['CP2K']
self.executable = 'cp2k.psmp'
self.executable_opts = ['H2O-256.inp']

energy = sn.extractsingle(
r'\s+ENERGY\| Total FORCE_EVAL \( QS \) '
r'energy [\[\(]a\.u\.[\]\)]:\s+(?P<energy>\S+)',
self.stdout, 'energy', float, item=-1
)
energy_reference = -4404.2323
energy_diff = sn.abs(energy-energy_reference)
self.sanity_patterns = sn.all([
sn.assert_found(r'PROGRAM STOPPED IN', self.stdout),
sn.assert_eq(sn.count(sn.extractall(
r'(?i)(?P<step_count>STEP NUMBER)',
self.stdout, 'step_count')), 10),
sn.assert_lt(energy_diff, 1e-4)
])

self.perf_patterns = {
'time': sn.extractsingle(r'^ CP2K(\s+[\d\.]+){4}\s+(?P<perf>\S+)',
self.stdout, 'perf', float)
}

self.maintainers = ['LM']
self.tags = {'scs'}
self.strict_check = False
self.extra_resources = {
'switches': {
'num_switches': 1
}
}
@run_after('init')
def set_tags(self):
self.tags |= {'maintenance' if self.mode == 'maint'
else 'production'}


@rfm.parameterized_test(*([s, v]
for s in ['small', 'large']
for v in ['maint', 'prod']))
class Cp2kCpuCheck(Cp2kCheck):
def __init__(self, scale, variant):
super().__init__()
self.descr = 'CP2K CPU check (version: %s, %s)' % (scale, variant)
self.valid_systems = ['daint:mc', 'eiger:mc', 'pilatus:mc']
if scale == 'small':
self.valid_systems += ['dom:mc']
if self.current_system.name in ['daint', 'dom']:
self.num_tasks = 216
self.num_tasks_per_node = 36
elif self.current_system.name in ['eiger', 'pilatus']:
@run_after('init')
def set_valid_systems(self):
if self.platform_name == 'cpu':
self.valid_systems = ['daint:mc', 'eiger:mc', 'pilatus:mc']
else:
self.valid_systems = ['daint:gpu']

@run_after('init')
def set_description(self):
if self.platform_name == 'cpu':
self.descr = (f'CP2K {self.platform_name} check'
f'(version: {self.scale}, {self.mode})')

@run_after('init')
def set_num_tasks(self):
if self.platform_name == 'cpu':
if self.scale == 'small':
self.valid_systems += ['dom:mc']
if self.current_system.name in ['daint', 'dom']:
self.num_tasks = 216
self.num_tasks_per_node = 36
elif self.current_system.name in ['eiger', 'pilatus']:
self.num_tasks = 96
self.num_tasks_per_node = 16
self.num_cpus_per_task = 16
self.num_tasks_per_core = 1
self.use_multithreading = False
self.variables = {
'MPICH_OFI_STARTUP_CONNECT': '1',
'OMP_NUM_THREADS': '8',
'OMP_PLACES': 'cores',
'OMP_PROC_BIND': 'close'
}

else:
if self.current_system.name in ['daint', 'dom']:
self.num_tasks = 576
self.num_tasks_per_node = 36
elif self.current_system.name in ['eiger', 'pilatus']:
self.num_tasks = 256
self.num_tasks_per_node = 16
self.num_cpus_per_task = 16
self.num_tasks_per_core = 1
self.use_multithreading = False
self.variables = {
'MPICH_OFI_STARTUP_CONNECT': '1',
'OMP_NUM_THREADS': '8',
'OMP_PLACES': 'cores',
'OMP_PROC_BIND': 'close'
}
else:
self.num_gpus_per_node = 1
self.num_tasks_per_node = 6
self.num_cpus_per_task = 2
if self.scale == 'small':
self.valid_systems += ['dom:gpu']
self.num_tasks = 36
else:
self.num_tasks = 96
self.num_tasks_per_node = 16
self.num_cpus_per_task = 16
self.num_tasks_per_core = 1
self.use_multithreading = False
self.variables = {
'MPICH_OFI_STARTUP_CONNECT': '1',
'OMP_NUM_THREADS': '8',
'OMP_PLACES': 'cores',
'OMP_PROC_BIND': 'close'
}

else:
if self.current_system.name in ['daint', 'dom']:
self.num_tasks = 576
self.num_tasks_per_node = 36
elif self.current_system.name in ['eiger', 'pilatus']:
self.num_tasks = 256
self.num_tasks_per_node = 16
self.num_cpus_per_task = 16
self.num_tasks_per_core = 1
self.use_multithreading = False
self.variables = {
'MPICH_OFI_STARTUP_CONNECT': '1',
'OMP_NUM_THREADS': '8',
'OMP_PLACES': 'cores',
'OMP_PROC_BIND': 'close'
}

references = {
'maint': {
'small': {
'dom:mc': {'time': (202.2, None, 0.05, 's')},
'daint:mc': {'time': (180.9, None, 0.08, 's')},
'eiger:mc': {'time': (70.0, None, 0.08, 's')},
'pilatus:mc': {'time': (70.0, None, 0.08, 's')}
},
'large': {
'daint:mc': {'time': (141.0, None, 0.05, 's')},
'eiger:mc': {'time': (46.0, None, 0.05, 's')},
'pilatus:mc': {'time': (46.0, None, 0.05, 's')}
}
},
'prod': {
'small': {
'dom:mc': {'time': (202.2, None, 0.05, 's')},
'daint:mc': {'time': (180.9, None, 0.08, 's')},
'eiger:mc': {'time': (70.0, None, 0.08, 's')},
'pilatus:mc': {'time': (70.0, None, 0.08, 's')}
},
'large': {
'daint:mc': {'time': (113.0, None, 0.05, 's')},
'eiger:mc': {'time': (46.0, None, 0.05, 's')},
'pilatus:mc': {'time': (46.0, None, 0.05, 's')}
}
self.variables = {
'CRAY_CUDA_MPS': '1',
'OMP_NUM_THREADS': str(self.num_cpus_per_task)
}
}

self.reference = references[variant][scale]
self.tags |= {'maintenance' if variant == 'maint' else 'production'}
@run_after('setup')
def set_reference(self):
self.reference = REFERENCE_PERFORMANCE[self.platform_name][self.scale]

@run_before('run')
def set_task_distribution(self):
self.job.options = ['--distribution=block:block']
if self.platform_name == 'cpu':
self.job.options = ['--distribution=block:block']

@run_before('run')
def set_cpu_binding(self):
self.job.launcher.options = ['--cpu-bind=cores']


@rfm.parameterized_test(*([s, v]
for s in ['small', 'large']
for v in ['maint', 'prod']))
class Cp2kGpuCheck(Cp2kCheck):
def __init__(self, scale, variant):
super().__init__()
self.descr = 'CP2K GPU check (version: %s, %s)' % (scale, variant)
self.valid_systems = ['daint:gpu']
self.num_gpus_per_node = 1
if scale == 'small':
self.valid_systems += ['dom:gpu']
self.num_tasks = 36
else:
self.num_tasks = 96

self.num_tasks_per_node = 6
self.num_cpus_per_task = 2
self.variables = {
'CRAY_CUDA_MPS': '1',
'OMP_NUM_THREADS': str(self.num_cpus_per_task)
}
references = {
'maint': {
'small': {
'dom:gpu': {'time': (251.8, None, 0.15, 's')},
'daint:gpu': {'time': (241.3, None, 0.05, 's')}
},
'large': {
'daint:gpu': {'time': (199.6, None, 0.06, 's')}
}
},
'prod': {
'small': {
'dom:gpu': {'time': (240.0, None, 0.05, 's')},
'daint:gpu': {'time': (241.3, None, 0.05, 's')}
},
'large': {
'daint:gpu': {'time': (199.6, None, 0.06, 's')}
}
}
}
self.reference = references[variant][scale]
self.tags |= {'maintenance' if variant == 'maint' else 'production'}
if self.platform_name == 'cpu':
self.job.launcher.options = ['--cpu-bind=cores']
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