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Merge pull request #452 from RMeli/cp2k-2025.2
Update CP2K ReFrame test
2 parents 8b0bbca + 5e2fa46 commit b32cec4

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‎checks/apps/cp2k/cp2k_uenv.py‎

Lines changed: 107 additions & 65 deletions
Original file line numberDiff line numberDiff line change
@@ -1,10 +1,12 @@
1-
# Copyright 2016-2024 Swiss National Supercomputing Centre (CSCS/ETH Zurich)
1+
# Copyright Swiss National Supercomputing Centre (CSCS/ETH Zurich)
22
# ReFrame Project Developers. See the top-level LICENSE file for details.
33
#
44
# SPDX-License-Identifier: BSD-3-Clause
55

66
import os
77
import shutil
8+
from packaging.version import Version
9+
import re
810

911
import reframe as rfm
1012
import reframe.utility.sanity as sn
@@ -13,12 +15,12 @@
1315

1416
cp2k_references = {
1517
'md': {
16-
'gh200': {'time_run': (52, None, 0.05, 's')},
18+
'gh200': {'time_run': (69, None, 0.05, 's')},
1719
'zen2': {'time_run': (91, None, 0.05, 's')}
1820
},
1921
'pbe': {
20-
'gh200': {'time_run': (44, None, 0.05, 's')},
21-
'zen2': {'time_run': (53, None, 0.05, 's')}
22+
'gh200': {'time_run': (67, None, 0.05, 's')},
23+
'zen2': {'time_run': (68, None, 0.05, 's')}
2224
},
2325
'rpa': {
2426
'gh200': {'time_run': (575, None, 0.05, 's')}
@@ -71,48 +73,58 @@
7173
}
7274

7375

74-
class cp2k_download(rfm.RunOnlyRegressionTest):
75-
'''
76-
Download CP2K source code.
77-
'''
76+
def version_from_uenv():
77+
uenv_var = os.environ['UENV']
78+
match = re.search(r'/(\d+\.\d+)', uenv_var)
79+
if match: # Return version (YYYY.VV)
80+
return match.group(1)
81+
else:
82+
return None
7883

84+
@rfm.xfail(
85+
'CP2K 2025.1 issues with libxc linking.',
86+
lambda test: test.version == "2025.1"
87+
)
88+
class cp2k_download(rfm.RunOnlyRegressionTest):
7989
version = variable(str, value='')
80-
descr = 'Fetch CP2K source code'
90+
descr = 'Download CP2K source code'
8191
sourcesdir = None
8292
executable = 'wget'
83-
local = True
93+
local = False
8494

8595
@run_before('run')
8696
def set_version(self):
87-
uenv_version = os.environ['UENV'].split('/')[1].split('.')[0]
88-
uenv_src_d = {'2024': 'v2024.3', '2025': 'v2025.1'}
89-
self.version = uenv_src_d[uenv_version] if self.version == '' else self.version
97+
try:
98+
uenv_version = self.current_environ.extras['version'][1:]
99+
except (KeyError, AttributeError):
100+
uenv_version = version_from_uenv()
101+
102+
self.version = uenv_version if self.version == '' else self.version
90103

91104
url = 'https://jfrog.svc.cscs.ch/artifactory/cscs-reframe-tests'
92105

93106
self.executable_opts = [
94107
'--quiet',
95-
f'{url}/cp2k/{self.version}.tar.gz'
108+
f'{url}/cp2k/v{self.version}.tar.gz'
96109
]
97110

98111
@sanity_function
99112
def validate_download(self):
100-
return sn.assert_eq(self.job.exitcode, 0)
113+
# Manual compilation of v2025.1 with CMake is known to fail at link
114+
# time, because of issues with the libxc integration.
115+
return sn.and_(sn.assert_eq(self.job.exitcode, 0),
116+
sn.assert_ne(self.version, '2025.1'))
101117

102118

103119
@rfm.simple_test
104120
class Cp2kBuildTestUENV(rfm.CompileOnlyRegressionTest):
105-
'''
106-
Test CP2K build from source.
107-
'''
108-
109121
descr = 'CP2K Build Test'
110122
valid_prog_environs = ['+cp2k-dev -dlaf']
111123
valid_systems = ['+uenv']
112124
build_system = 'CMake'
113125
sourcesdir = None
114-
maintainers = ['tmathieu', 'romeli', 'abussy', 'simbergm', 'SSA']
115-
cp2k_sources = fixture(cp2k_download, scope='session')
126+
maintainers = ['tmathieu', 'romeli', 'abussy', 'simbergm', 'SSA']
127+
cp2k_sources = fixture(cp2k_download, scope='test')
116128
build_locally = False
117129
tags = {'uenv'}
118130

@@ -124,54 +136,65 @@ def prepare_build(self):
124136
cpu = self.current_partition.processor
125137
self.build_system.max_concurrency = cpu.info['num_cpus_per_socket']
126138

139+
self.time_limit = '0d0h30m0s'
140+
127141
tarsource = os.path.join(
128-
self.cp2k_sources.stagedir, f'{self.cp2k_sources.version}.tar.gz'
142+
self.cp2k_sources.stagedir, f'v{self.cp2k_sources.version}.tar.gz'
129143
)
130144

131145
# Extract source code
132146
self.prebuild_cmds = [
133147
f'tar --strip-components=1 -xzf {tarsource} -C {self.stagedir}'
134148
]
135149

136-
# TODO: Use Ninja generator
137-
self.build_system.config_opts = [
138-
# Puts executables under exe/local_cuda/
139-
'-DCP2K_ENABLE_REGTESTS=ON',
140-
'-DCP2K_USE_LIBXC=ON',
141-
'-DCP2K_USE_LIBINT2=ON',
142-
'-DCP2K_USE_SPGLIB=ON',
143-
'-DCP2K_USE_ELPA=ON',
144-
'-DCP2K_USE_SPLA=ON',
145-
'-DCP2K_USE_SIRIUS=ON',
146-
'-DCP2K_USE_COSMA=ON',
147-
'-DCP2K_USE_PLUMED=ON',
148-
]
149-
150-
if self.uarch == 'gh200':
151-
self.build_system.config_opts += [
152-
'-DCP2K_USE_ACCEL=CUDA',
153-
'-DCP2K_WITH_GPU=H100',
154-
]
150+
try:
151+
self.build_system.config_opts = self.current_environ.extras['cmake'].split()
152+
except (KeyError, AttributeError):
153+
self.build_system.config_opts = [
154+
'-DCMAKE_BUILD_TYPE=Release',
155+
'-DCP2K_USE_LIBXC=ON',
156+
'-DCP2K_USE_LIBINT2=ON',
157+
'-DCP2K_USE_FFTW3=ON',
158+
'-DCP2K_USE_SPGLIB=ON',
159+
'-DCP2K_USE_ELPA=ON',
160+
'-DCP2K_USE_SPLA=ON',
161+
'-DCP2K_USE_SIRIUS=ON',
162+
'-DCP2K_USE_COSMA=ON',
163+
'-DCP2K_USE_PLUMED=ON',
164+
]
165+
166+
if self.uarch == 'gh200':
167+
self.build_system.config_opts += [
168+
'-DCP2K_USE_ACCEL=CUDA',
169+
'-DCP2K_USE_SPLA_GEMM_OFFLOADING=ON',
170+
'-DCMAKE_CUDA_HOST_COMPILER=mpicc',
171+
'-DCP2K_WITH_GPU=H100',
172+
]
155173

156174
@sanity_function
157175
def validate_test(self):
158176
# INFO: Executables are in exe/FOLDER because -DCP2K_ENABLE_REGTEST=ON
159177
# INFO: With -DCP2K_ENABLE_REGTEST=OFF, executables are in build/bin/
160-
folder = 'local_cuda' if self.uarch == 'gh200' else 'local'
161-
self.cp2k_executable = os.path.join(self.stagedir, 'exe', folder,
178+
# folder = 'local_cuda' if self.uarch == 'gh200' else 'local'
179+
# self.cp2k_executable = os.path.join(self.stagedir, 'exe', folder,
180+
# 'cp2k.psmp')
181+
self.cp2k_executable = os.path.join(self.stagedir, 'build', 'bin',
162182
'cp2k.psmp')
163183
return os.path.isfile(self.cp2k_executable)
164184

165185

166186
class Cp2kCheck_UENV(rfm.RunOnlyRegressionTest):
167-
executable = './pika-bind.sh cp2k.psmp'
168187
maintainers = ['SSA']
169188
valid_systems = ['+uenv']
170189
valid_prog_environs = ['+cp2k -dlaf']
171190

191+
@run_after('setup')
192+
def setup_wrapper(self):
193+
self.uarch = uarch(self.current_partition)
194+
self.wrapper = './mps-wrapper.sh' if self.uarch == 'gh200' else ''
195+
172196
@run_before('run')
173197
def prepare_run(self):
174-
self.uarch = uarch(self.current_partition)
175198
config = slurm_config[self.test_name][self.uarch]
176199
# sbatch options
177200
self.job.options = [
@@ -183,9 +206,6 @@ def prepare_run(self):
183206
self.ntasks_per_core = 1
184207
self.time_limit = config['walltime']
185208

186-
# wrapper script
187-
self.wrapper = './mps-wrapper.sh' if self.uarch == 'gh200' else ''
188-
189209
# srun options
190210
self.job.launcher.options = ['--cpu-bind=cores']
191211

@@ -196,20 +216,21 @@ def prepare_run(self):
196216
self.env_vars['OMP_PLACES'] = 'cores'
197217
self.env_vars['OMP_PROC_BIND'] = 'close'
198218

199-
self.env_vars["MIMALLOC_ALLOW_LARGE_OS_PAGES"] = "1"
200-
self.env_vars["MIMALLOC_EAGER_COMMIT_DELAY"] = "0"
219+
self.env_vars['MIMALLOC_ALLOW_LARGE_OS_PAGES'] = '1'
220+
self.env_vars['MIMALLOC_EAGER_COMMIT_DELAY'] = '0'
201221

202-
if self.uarch == "zen2":
203-
self.env_vars["PIKA_THREADS"] = str((self.num_cpus_per_task // 2) - 1)
222+
if self.uarch == 'zen2':
223+
self.env_vars['PIKA_THREADS'] = \
224+
str((self.num_cpus_per_task // 2) - 1)
204225
else:
205-
self.env_vars["PIKA_THREADS"] = str(self.num_cpus_per_task - 1)
226+
self.env_vars['PIKA_THREADS'] = str(self.num_cpus_per_task - 1)
206227

207228
if self.uarch == 'gh200':
208229
self.env_vars['MPICH_GPU_SUPPORT_ENABLED'] = '1'
209230
self.env_vars['CUDA_CACHE_DISABLE'] = '1'
210-
self.env_vars["DLAF_BT_BAND_TO_TRIDIAG_HH_APPLY_GROUP_SIZE"] = \
211-
"128"
212-
self.env_vars["DLAF_UMPIRE_DEVICE_MEMORY_POOL_ALIGNMENT_BYTES"] = \
231+
self.env_vars['DLAF_BT_BAND_TO_TRIDIAG_HH_APPLY_GROUP_SIZE'] = \
232+
'128'
233+
self.env_vars['DLAF_UMPIRE_DEVICE_MEMORY_POOL_ALIGNMENT_BYTES'] = \
213234
str(2**21)
214235

215236
# set reference
@@ -220,6 +241,10 @@ def prepare_run(self):
220241
cp2k_references[self.test_name][self.uarch]
221242
}
222243

244+
@run_before('run')
245+
def setup_executable(self):
246+
self.executable = f'{self.wrapper} ./pika-bind.sh cp2k.psmp'
247+
223248
@sanity_function
224249
def assert_energy_diff(self):
225250
regex = (
@@ -255,7 +280,7 @@ class Cp2kCheckMD_UENV(Cp2kCheck_UENV):
255280
@rfm.simple_test
256281
class Cp2kCheckMD_UENVExec(Cp2kCheckMD_UENV):
257282
valid_prog_environs = ['+cp2k -dlaf']
258-
tags = {'uenv', 'production'}
283+
tags = {'uenv', 'production', 'maintenance', 'bencher'}
259284

260285

261286
@rfm.simple_test
@@ -271,30 +296,46 @@ class Cp2kCheckMD_UENVCustomExec(Cp2kCheckMD_UENV):
271296
def setup_dependency(self):
272297
self.depends_on('Cp2kBuildTestUENV', udeps.fully)
273298

274-
@run_after('setup')
299+
@run_before('run')
275300
def setup_executable(self):
276301
parent = self.getdep('Cp2kBuildTestUENV')
277-
self.executable = f'{self.wrapper} ./pika-bind.sh {parent.cp2k_executable}'
302+
self.executable = (
303+
f'{self.wrapper} ./pika-bind.sh {parent.cp2k_executable}')
278304

279305

280306
# }}}
281307
# {{{ PBE
282308
class Cp2kCheckPBE_UENV(Cp2kCheck_UENV):
283309
test_name = 'pbe'
284310
valid_prog_environs = ['+cp2k -dlaf']
285-
tags = {'uenv', 'production'}
286-
executable_opts = ['-i', 'H2O-128-PBE-TZ.inp']
287311
energy_reference = -2206.2426491358
288312

289313
@run_after('init')
290-
def set_wfn(self):
314+
def setup_input_and_wf(self):
315+
# Define input file depending on version
316+
# CP2K 2025.2 counts SCF steps differently
317+
# Since this first inner SCF step does converge
318+
# a different count means a different runtime with the same input file
319+
# See https://github.com/cp2k/cp2k/pull/4141
320+
try:
321+
uenv_version = self.current_environ.extras['version'][1:]
322+
except (KeyError, AttributeError):
323+
uenv_version = version_from_uenv()
324+
325+
if Version(uenv_version) > Version('2025.1'):
326+
# Reduce max_scf to 16 to reproduce previous behaviour
327+
self.executable_opts = ['-i', 'H2O-128-PBE-TZ-max_scf_16.inp']
328+
else:
329+
self.executable_opts = ['-i', 'H2O-128-PBE-TZ.inp']
330+
331+
# Define WF file for restart (needed by RPA test)
291332
self.wfn_file = 'H2O-128-PBE-TZ-RESTART.wfn'
292333

293334

294335
@rfm.simple_test
295336
class Cp2kCheckPBE_UENVExec(Cp2kCheckPBE_UENV):
296337
valid_prog_environs = ['+cp2k -dlaf']
297-
tags = {'uenv', 'production'}
338+
tags = {'uenv', 'production', 'maintenance', 'bencher'}
298339

299340

300341
@rfm.simple_test
@@ -310,10 +351,11 @@ class Cp2kCheckPBE_UENVCustomExec(Cp2kCheckPBE_UENV):
310351
def setup_dependency(self):
311352
self.depends_on('Cp2kBuildTestUENV', udeps.fully)
312353

313-
@run_after('setup')
354+
@run_before('run')
314355
def setup_executable(self):
315356
parent = self.getdep('Cp2kBuildTestUENV')
316-
self.executable = f'{self.wrapper} ./pika-bind.sh {parent.cp2k_executable}'
357+
self.executable = (
358+
f'{self.wrapper} ./pika-bind.sh {parent.cp2k_executable}')
317359

318360

319361
# }}}

‎checks/apps/cp2k/src/H2O-128-PBE-TZ-max_scf_16.inp‎

Lines changed: 61 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,61 @@
1+
&GLOBAL
2+
PRINT_LEVEL LOW
3+
PROJECT H2O-128-PBE-TZ
4+
RUN_TYPE ENERGY
5+
&END GLOBAL
6+
7+
&FORCE_EVAL
8+
METHOD Quickstep
9+
&DFT
10+
BASIS_SET_FILE_NAME ./BASIS_H2O
11+
POTENTIAL_FILE_NAME ./POTENTIAL_H2O
12+
&MGRID
13+
CUTOFF 800
14+
REL_CUTOFF 50
15+
&END MGRID
16+
&QS
17+
EPS_DEFAULT 1.0E-12
18+
&END QS
19+
&SCF
20+
EPS_SCF 1.0E-9
21+
MAX_SCF 16
22+
SCF_GUESS ATOMIC
23+
&OT
24+
MINIMIZER CG
25+
PRECONDITIONER FULL_ALL
26+
&END OT
27+
&OUTER_SCF
28+
EPS_SCF 1.0E-9
29+
MAX_SCF 20
30+
&END OUTER_SCF
31+
&PRINT
32+
&RESTART
33+
FILENAME ./H2O-128-PBE-TZ-RESTART
34+
&END RESTART
35+
&END PRINT
36+
&END SCF
37+
&XC
38+
&XC_FUNCTIONAL PBE
39+
&END XC_FUNCTIONAL
40+
&END XC
41+
&END DFT
42+
&SUBSYS
43+
&CELL
44+
ABC 15.6404 15.6404 15.6404
45+
&END CELL
46+
&KIND H
47+
BASIS_SET cc-TZ
48+
BASIS_SET RI_AUX RI-cc-TZ
49+
POTENTIAL GTH-PBE-q1
50+
&END KIND
51+
&KIND O
52+
BASIS_SET cc-TZ
53+
BASIS_SET RI_AUX RI-cc-TZ
54+
POTENTIAL GTH-PBE-q6
55+
&END KIND
56+
&TOPOLOGY
57+
COORD_FILE_FORMAT XYZ
58+
COORD_FILE_NAME H2O-128.xyz
59+
&END TOPOLOGY
60+
&END SUBSYS
61+
&END FORCE_EVAL

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