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35 """Test gromacs.mdrun operation.
37 Factory produces deferred execution operation.
39 TODO: Factory expects input for conformation, topology, simulation parameters, simulation state.
41 TODO: Factory accepts additional keyword input to indicate binding
42 to the "potential" interface.
51 # TODO: (#3573) Normalize the handling of run-time arguments.
52 from gmxapi.simulation.mdrun import ResourceManager as _ResourceManager
53 # Note that *threads* argument causes errors for MPI-enabled GROMACS.
55 _ResourceManager.mdrun_kwargs = {'threads': 2}
57 # Configure the `logging` module before proceeding any further.
58 gmx.logger.setLevel(logging.WARNING)
61 from mpi4py import MPI
62 rank_number = MPI.COMM_WORLD.Get_rank()
68 rank_tag = 'rank{}:'.format(rank_number)
70 # Use this formatter to improve the caplog log records.
71 formatter = logging.Formatter(rank_tag + '%(name)s:%(levelname)s: %(message)s')
73 # For additional console logging, create and attach a stream handler.
75 # ch = logging.StreamHandler()
76 # ch.setFormatter(formatter)
77 # logging.getLogger().addHandler(ch)
80 @pytest.mark.usefixtures('cleandir')
81 def test_run_from_tpr(spc_water_box):
82 assert os.path.exists(spc_water_box)
84 md = gmx.mdrun(spc_water_box)
86 # TODO: better handling of output on unused MPI ranks.
89 @pytest.mark.withmpi_only
90 @pytest.mark.usefixtures('cleandir')
91 def test_run_trivial_ensemble(spc_water_box, caplog):
92 from mpi4py import MPI
93 current_rank = MPI.COMM_WORLD.Get_rank()
94 with caplog.at_level(logging.DEBUG):
95 caplog.handler.setFormatter(formatter)
96 with caplog.at_level(logging.WARNING, 'gmxapi'), \
97 caplog.at_level(logging.DEBUG, 'gmxapi.mdrun'), \
98 caplog.at_level(logging.DEBUG, 'gmxapi.modify_input'), \
99 caplog.at_level(logging.DEBUG, 'gmxapi.read_tpr'), \
100 caplog.at_level(logging.DEBUG, 'gmxapi.simulation'):
102 tpr_filename = spc_water_box
104 simulation_input = gmx.read_tpr([tpr_filename] * ensemble_width)
105 assert simulation_input.output.ensemble_width == ensemble_width
106 assert len(simulation_input.output._simulation_input.result()) == ensemble_width
107 md = gmx.mdrun(simulation_input)
108 assert md.output.ensemble_width == ensemble_width
111 output_directory = md.output._work_dir.result()
112 logging.info('output_directory result: {}'.format(str(output_directory)))
113 assert len(output_directory) == 2
115 # Note that the 'cleandir' test fixture will clean up the output directory on
116 # other ranks, so only check the current rank. Generally, our behavior
117 # is undefined if the client removes the working directory while the job
118 # is in progress. We can consider adding some sort of synchronization at
119 # the end of the job if running in temporary directories becomes an
120 # important use case outside of testing.
121 assert output_directory[0] != output_directory[1]
122 assert os.path.exists(output_directory[current_rank])
123 assert os.path.exists(md.output.trajectory.result()[current_rank])
126 @pytest.mark.usefixtures('cleandir')
127 def test_run_from_read_tpr_op(spc_water_box, caplog):
128 with caplog.at_level(logging.DEBUG):
129 caplog.handler.setFormatter(formatter)
130 with caplog.at_level(logging.DEBUG, 'gmxapi'):
131 simulation_input = gmx.read_tpr(spc_water_box)
132 md = gmx.mdrun(input=simulation_input)
136 assert os.path.exists(md.output.trajectory.result())
139 @pytest.mark.usefixtures('cleandir')
140 def test_run_from_modify_input_op(spc_water_box, caplog):
141 with caplog.at_level(logging.DEBUG):
143 simulation_input = gmx.read_tpr(spc_water_box)
144 modified_input = gmx.modify_input(input=simulation_input, parameters={'nsteps': 4})
145 md = gmx.mdrun(input=modified_input)