Hi,
When i tried to the yank-example file. I got the following error.
2023-03-17 15:28:45,037: Running _compute_replica_energies serially.
Traceback (most recent call last):
File "/home/medicina/anaconda3/envs/fep/lib/python3.7/site-packages/openmmtools/cache.py", line 445, in get_context
context = self._lru[context_id]
File "/home/medicina/anaconda3/envs/fep/lib/python3.7/site-packages/openmmtools/cache.py", line 147, in getitem
entry = self._data.pop(key)
KeyError: (8749923509185095026, -2790907321978132361)
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/home/medicina/anaconda3/envs/fep/bin/yank", line 11, in
load_entry_point('yank==0.25.2', 'console_scripts', 'yank')()
File "/home/medicina/anaconda3/envs/fep/lib/python3.7/site-packages/yank/cli.py", line 73, in main
dispatched = getattr(commands, command).dispatch(command_args)
File "/home/medicina/anaconda3/envs/fep/lib/python3.7/site-packages/yank/commands/script.py", line 155, in dispatch
yaml_builder.run_experiments(write_status=write_status)
File "/home/medicina/anaconda3/envs/fep/lib/python3.7/site-packages/yank/experiment.py", line 751, in run_experiments
completed[exp_index] = self._run_experiment(exp, write_status=write_status)
File "/home/medicina/anaconda3/envs/fep/lib/python3.7/site-packages/yank/experiment.py", line 3251, in _run_experiment
built_experiment.run(n_iterations=switch_experiment_interval)
File "/home/medicina/anaconda3/envs/fep/lib/python3.7/site-packages/yank/experiment.py", line 427, in run
alchemical_phase.run(n_iterations=iterations_to_run)
File "/home/medicina/anaconda3/envs/fep/lib/python3.7/site-packages/yank/yank.py", line 1207, in run
self._sampler.run(n_iterations=n_iterations)
File "/home/medicina/anaconda3/envs/fep/lib/python3.7/site-packages/openmmtools/multistate/multistatesampler.py", line 652, in run
raise e
File "/home/medicina/anaconda3/envs/fep/lib/python3.7/site-packages/openmmtools/multistate/multistatesampler.py", line 642, in run
self._compute_energies()
File "/home/medicina/anaconda3/envs/fep/lib/python3.7/site-packages/openmmtools/utils.py", line 87, in _wrapper
return func(*args, **kwargs)
File "/home/medicina/anaconda3/envs/fep/lib/python3.7/site-packages/openmmtools/multistate/multistatesampler.py", line 1319, in _compute_energies
send_results_to=0)
File "/home/medicina/anaconda3/envs/fep/lib/python3.7/site-packages/mpiplus/mpiplus.py", line 512, in distribute
all_results = [task(job_args, *other_args, **kwargs) for job_args in distributed_args]
File "/home/medicina/anaconda3/envs/fep/lib/python3.7/site-packages/mpiplus/mpiplus.py", line 512, in
all_results = [task(job_args, *other_args, **kwargs) for job_args in distributed_args]
File "/home/medicina/anaconda3/envs/fep/lib/python3.7/site-packages/openmmtools/multistate/multistatesampler.py", line 1351, in _compute_replica_energies
context, integrator = cache.global_context_cache.get_context(compatible_group[0])
File "/home/medicina/anaconda3/envs/fep/lib/python3.7/site-packages/openmmtools/cache.py", line 447, in get_context
context = thermodynamic_state.create_context(integrator, self._platform, self._platform_properties)
File "/home/medicina/anaconda3/envs/fep/lib/python3.7/site-packages/openmmtools/states.py", line 1174, in create_context
return openmm.Context(system, integrator, platform)
File "/home/medicina/anaconda3/envs/fep/lib/python3.7/site-packages/simtk/openmm/openmm.py", line 18608, in init
this = _openmm.new_Context(*args)
Exception: Error launching CUDA compiler: 256
nvcc fatal : Value 'sm_86' is not defined for option 'gpu-architecture'
Can anyone tell how to fix this issue.
I have install the package using "conda install -c omnia yank"
I am using Yank=0.25.2 version.
My CUDA version is 11.4.
Thanks