Coverage for tests/test_LJ_cpu.py: 5%

1import pytest 

2 

3@pytest.mark.gamdpy_cpu 

4def test_cpu(nconf='1', integrator_type='NVE', potential='KABLJ'): 

5 import os 

6 import sys 

7 sys.path.append(os.getcwd()) 

8 os.environ["NUMBA_ENABLE_CUDASIM"] = "1" 

9 os.environ["NUMBA_DISABLE_JIT"] = "1" 

10 os.environ["NUMBA_CUDA_DEBUGINFO"] = "1" 

11 import gamdpy as gp 

12 import numpy as np 

13 import numba 

14 from numba import cuda 

15 print(f"Testing configuration={nconf}, integrator_type={integrator_type} and potential={potential}, numba version: {numba.__version__}") 

16 

17 # Generate configurations with a FCC lattice 

18 # NOTE: if nx,ny,nz are lower than 4,2,4 fails (in any order) 

19 # NOTE: some combinations systematically fails as 4,5,4 

20 configuration = gp.Configuration(D=3) 

21 if nconf == '1': 

22 configuration.make_lattice(gp.unit_cells.FCC, cells=[4, 4, 2], rho=0.8442) 

23 configuration['m'] = 1.0 

24 configuration.randomize_velocities(temperature=1.44) 

25 elif nconf == '2': 

26 configuration.make_lattice(gp.unit_cells.FCC, cells=[4, 3, 4], rho=1.2000) 

27 configuration['m'] = 1.0 

28 configuration.randomize_velocities(temperature=0.44) 

29 elif nconf == '3': 

30 configuration.make_lattice(gp.unit_cells.FCC, cells=[4, 4, 4], rho=0.8442) 

31 configuration['m'] = 1.0 

32 configuration.randomize_velocities(temperature=2.44) 

33 else: 

34 print("wrong input") 

35 exit() 

36 isinstance(configuration, gp.Configuration) 

37 

38 # Make pair potentials 

39 if potential == 'LJ': 

40 pairfunc = gp.apply_shifted_force_cutoff(gp.LJ_12_6_sigma_epsilon) 

41 sig, eps, cut = 1.0, 1.0, 2.5 

42 pairpot = gp.PairPotential(pairfunc, params=[sig, eps, cut], max_num_nbs=1000) 

43 elif potential == 'KABLJ': 

44 pairfunc = gp.apply_shifted_potential_cutoff(gp.LJ_12_6_sigma_epsilon) 

45 sig = [[1.00, 0.80], 

46 [0.80, 0.88]] 

47 eps = [[1.00, 1.50], 

48 [1.50, 0.50]] 

49 cut = np.array(sig)*2.5 

50 pairpot = gp.PairPotential(pairfunc, params=[sig, eps, cut], max_num_nbs=1000) 

51 else: 

52 print("wrong input") 

53 exit() 

54 isinstance(pairpot, gp.PairPotential) 

55 

56 # Make integrators 

57 dt = 0.005 # timestep  

58 temperature = 0.7 # Not used for NVE 

59 pressure = 1.2 # Not used for NV* 

60 

61 if integrator_type == 'NVE': 

62 integrator = gp.integrators.NVE(dt=dt) 

63 assert isinstance(integrator, gp.integrators.NVE) 

64 elif integrator_type == 'NVT': 

65 integrator = gp.integrators.NVT(temperature=temperature, tau=0.2, dt=dt) 

66 assert isinstance(integrator, gp.integrators.NVT) 

67 elif integrator_type == 'NPT_Atomic': 

68 integrator = gp.integrators.NPT_Atomic(temperature=temperature, tau=0.4, pressure=pressure, tau_p=20, dt=dt) 

69 assert isinstance(integrator, gp.integrators.NPT_Atomic) 

70 elif integrator_type == 'NVT_Langevin': 

71 integrator = gp.integrators.NVT_Langevin(temperature=temperature, alpha=0.2, dt=dt, seed=2023) 

72 assert isinstance(integrator, gp.integrators.NVT_Langevin) 

73 elif integrator_type == 'NPT_Langevin': 

74 integrator = gp.integrators.NPT_Langevin(temperature=temperature, pressure=pressure, 

75 alpha=0.1, alpha_baro=0.0001, mass_baro=0.0001, 

76 volume_velocity=0.0, barostatModeISO = True , boxFlucCoord = 2, 

77 dt=dt, seed=2023) 

78 assert isinstance(integrator, gp.integrators.NPT_Langevin) 

79 else: 

80 print("wrong input") 

81 exit() 

82 

83 if configuration.N > 128: 

84 steps_in_kernel_test = 0 

85 else: 

86 steps_in_kernel_test = 1 

87 

88 runtime_actions = [gp.TrajectorySaver(), 

89 gp.ScalarSaver(), 

90 gp.MomentumReset(100)] 

91 

92 ev = gp.Evaluator(configuration, pairpot) 

93 sim = gp.Simulation(configuration, pairpot, integrator, runtime_actions, 

94 num_timeblocks=64, steps_per_timeblock=1024, storage='memory', 

95 steps_in_kernel_test=steps_in_kernel_test) 

96 assert isinstance(sim, gp.Simulation) 

97 cuda.simulator.reset() 

98 del os.environ["NUMBA_ENABLE_CUDASIM"] 

99 del os.environ["NUMBA_DISABLE_JIT"] 

100 del os.environ["NUMBA_CUDA_DEBUGINFO"] 

101 

102if __name__ == '__main__': 

103 for configuration in ['1', '2', '3']: 

104 for integrator in ['NVE', 'NVT', 'NPT_Atomic']: 

105 for potential in ['LJ', 'KABLJ']: 

106 test_cpu(nconf=configuration, integrator_type=integrator, potential=potential)