diff --git a/cscs-checks/apps/namd/namd_check.py b/cscs-checks/apps/namd/namd_check.py index 578f9b3695..926e3fbcd6 100644 --- a/cscs-checks/apps/namd/namd_check.py +++ b/cscs-checks/apps/namd/namd_check.py @@ -19,6 +19,16 @@ def __init__(self, variant, **kwargs): 'NAMD') self.executable = 'namd2' + self.use_multithreading = True + self.num_tasks_per_core = 2 + + if self.current_system.name == 'dom': + self.num_tasks = 6 + self.num_tasks_per_node = 1 + else: + self.num_tasks = 16 + self.num_tasks_per_node = 1 + energy = sn.avg(sn.extractall(r'ENERGY:(\s+\S+){10}\s+(?P\S+)', self.stdout, 'energy', float)) energy_reference = -2451359.5 @@ -52,9 +62,7 @@ def __init__(self, version, **kwargs): super().__init__('gpu_%s' % version, **kwargs) self.valid_systems = ['daint:gpu', 'dom:gpu'] self.executable_opts = '+idlepoll +ppn 23 stmv.namd'.split() - self.use_multithreading = True self.num_cpus_per_task = 24 - self.num_tasks_per_core = 2 self.num_gpus_per_node = 1 @@ -91,15 +99,7 @@ def __init__(self, version, **kwargs): super().__init__('cpu_%s' % version, **kwargs) self.valid_systems = ['daint:mc', 'dom:mc'] self.executable_opts = '+idlepoll +ppn 71 stmv.namd'.split() - self.use_multithreading = True self.num_cpus_per_task = 72 - self.num_tasks_per_core = 2 - if self.current_system.name == 'dom': - self.num_tasks = 6 - self.num_tasks_per_node = 1 - else: - self.num_tasks = 16 - self.num_tasks_per_node = 1 class NamdCPUProdCheck(NamdCPUCheck):