openff-evaluator
openff-evaluator copied to clipboard
Published
20 hours ago •
openforcefield
openforcefield
Not sure GPUToolkit.auto works as intended
Describe the bug
I set preferred_gpu_toolkit=ComputeResources.GPUToolkit.auto in a particular run, which I believe is meant to automatically select the correct platform in OpenMM.
However when experimenting with an Evaluator run, it gave the error below in the output section.
To Reproduce
Todo: come up with a MWE. The fix should be reasonably simple, i.e. get the value of the enum.
Output
Traceback (most recent call last):
File "/opt/conda/lib/python3.11/site-packages/openff/evaluator/workflow/protocols.py", line 1194, in _execute_protocol
protocol.execute(directory, available_resources)
File "/opt/conda/lib/python3.11/site-packages/openff/evaluator/workflow/protocols.py", line 681, in execute
self._execute(directory, available_resources)
File "/opt/conda/lib/python3.11/site-packages/openff/evaluator/protocols/openmm.py", line 335, in _execute
platform = setup_platform_with_resources(available_resources)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/lib/python3.11/site-packages/openff/evaluator/utils/openmm.py", line 65, in setup_platform_with_resources
platform = get_fastest_platform(minimum_precision=precision_level)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/lib/python3.11/site-packages/openmmtools/utils/utils.py", line 599, in get_fastest_platform
platforms = get_available_platforms(minimum_precision=minimum_precision)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/lib/python3.11/site-packages/openmmtools/utils/utils.py", line 579, in get_available_platforms
platforms = [ platform for platform in platforms if platform_supports_precision(platform, minimum_precision) ]
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/lib/python3.11/site-packages/openmmtools/utils/utils.py", line 579, in <listcomp>
platforms = [ platform for platform in platforms if platform_supports_precision(platform, minimum_precision) ]
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/lib/python3.11/site-packages/openmmtools/utils/utils.py", line 534, in platform_supports_precision
assert precision in SUPPORTED_PRECISIONS, f"Precision {precision} must be one of {SUPPORTED_PRECISIONS}"
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
AssertionError: Precision GPUPrecision.mixed must be one of ['single', 'mixed', 'double']
Computing environment (please complete the following information):
- Operating system
- Output of running
conda list
# packages in environment at /opt/conda:
#
# Name Version Build Channel
_libgcc_mutex 0.1 conda_forge conda-forge
_openmp_mutex 4.5 2_gnu conda-forge
aiohappyeyeballs 2.4.3 pyhd8ed1ab_0 conda-forge
aiohttp 3.11.8 py311h2dc5d0c_0 conda-forge
aiosignal 1.3.1 pyhd8ed1ab_0 conda-forge
ambertools 23.3 py311h9fea076_6 conda-forge
amberutils 21.0 pypi_0 pypi
annotated-types 0.7.0 pyhd8ed1ab_0 conda-forge
anyio 4.6.2.post1 pyhd8ed1ab_0 conda-forge
archspec 0.2.3 pyhd8ed1ab_0 conda-forge
argon2-cffi 23.1.0 pyhd8ed1ab_0 conda-forge
argon2-cffi-bindings 21.2.0 py311h9ecbd09_5 conda-forge
arpack 3.8.0 nompi_h0baa96a_101 conda-forge
arrow 1.3.0 pyhd8ed1ab_0 conda-forge
asttokens 2.4.1 pyhd8ed1ab_0 conda-forge
async-lru 2.0.4 pyhd8ed1ab_0 conda-forge
asyncache 0.3.1 pyhd8ed1ab_0 conda-forge
attrs 24.2.0 pyh71513ae_0 conda-forge
aws-c-auth 0.8.0 h56a2c13_4 conda-forge
aws-c-cal 0.8.0 hd3f4568_0 conda-forge
aws-c-common 0.9.31 hb9d3cd8_0 conda-forge
aws-c-compression 0.3.0 hf20e7d7_0 conda-forge
aws-c-event-stream 0.5.0 h68c3b0c_2 conda-forge
aws-c-http 0.9.0 hfad4ed3_3 conda-forge
aws-c-io 0.15.0 h17eb868_2 conda-forge
aws-c-mqtt 0.11.0 h407ecb8_2 conda-forge
aws-c-s3 0.7.0 hadeddc1_5 conda-forge
aws-c-sdkutils 0.2.0 hf20e7d7_0 conda-forge
aws-checksums 0.2.0 hf20e7d7_0 conda-forge
aws-crt-cpp 0.29.0 h73f0fd4_6 conda-forge
aws-sdk-cpp 1.11.407 h6a6dca0_6 conda-forge
azure-core-cpp 1.14.0 h5cfcd09_0 conda-forge
azure-identity-cpp 1.10.0 h113e628_0 conda-forge
azure-storage-blobs-cpp 12.13.0 h3cf044e_1 conda-forge
azure-storage-common-cpp 12.8.0 h736e048_1 conda-forge
azure-storage-files-datalake-cpp 12.12.0 ha633028_1 conda-forge
babel 2.16.0 pyhd8ed1ab_0 conda-forge
beautifulsoup4 4.12.3 pyha770c72_0 conda-forge
binutils 2.40 h4852527_7 conda-forge
binutils_impl_linux-64 2.40 hf600244_0 conda-forge
binutils_linux-64 2.40 hb3c18ed_9 conda-forge
bleach 6.2.0 pyhd8ed1ab_0 conda-forge
blinker 1.9.0 pyhff2d567_0 conda-forge
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brotli-python 1.1.0 py311hfdbb021_2 conda-forge
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c-ares 1.34.3 hb9d3cd8_1 conda-forge
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c-compiler 1.8.0 h2b85faf_1 conda-forge
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cuda-command-line-tools 12.4.0 0 nvidia/label/cuda-12.4.0
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cuda-cudart 12.4.99 0 nvidia/label/cuda-12.4.0
cuda-cudart-dev 12.4.99 0 nvidia/label/cuda-12.4.0
cuda-cuobjdump 12.4.99 0 nvidia/label/cuda-12.4.0
cuda-cupti 12.4.99 0 nvidia/label/cuda-12.4.0
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cuda-driver-dev 12.4.99 0 nvidia/label/cuda-12.4.0
cuda-gdb 12.4.99 0 nvidia/label/cuda-12.4.0
cuda-libraries 12.4.0 ha770c72_0 conda-forge
cuda-libraries-dev 12.4.0 ha770c72_0 conda-forge
cuda-nsight 12.4.99 0 nvidia/label/cuda-12.4.0
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cuda-nvdisasm 12.4.99 0 nvidia/label/cuda-12.4.0
cuda-nvml-dev 12.4.99 0 nvidia/label/cuda-12.4.0
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cuda-nvprune 12.4.99 0 nvidia/label/cuda-12.4.0
cuda-nvrtc 12.4.99 0 nvidia/label/cuda-12.4.0
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cuda-nvtx 12.4.99 0 nvidia/label/cuda-12.4.0
cuda-nvvp 12.4.99 0 nvidia/label/cuda-12.4.0
cuda-opencl 12.4.99 0 nvidia/label/cuda-12.4.0
cuda-opencl-dev 12.4.99 0 nvidia/label/cuda-12.4.0
cuda-profiler-api 12.4.99 0 nvidia/label/cuda-12.4.0
cuda-sanitizer-api 12.4.99 0 nvidia/label/cuda-12.4.0
cuda-toolkit 12.4.0 ha804496_0 conda-forge
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cuda-visual-tools 12.4.0 ha770c72_0 conda-forge
cudatoolkit 11.8.0 h4ba93d1_13 conda-forge
cxx-compiler 1.8.0 h1a2810e_1 conda-forge
cycler 0.12.1 pyhd8ed1ab_0 conda-forge
cytoolz 1.0.0 py311h9ecbd09_1 conda-forge
dask 2024.2.1 pyhd8ed1ab_0 conda-forge
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dask-jobqueue 0.9.0 pyhd8ed1ab_0 conda-forge
dask-kubernetes 2024.9.0 pyhd8ed1ab_0 conda-forge
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distro 1.9.0 pyhd8ed1ab_0 conda-forge
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edgembar 0.2 pypi_0 pypi
entrypoints 0.4 pyhd8ed1ab_0 conda-forge
exceptiongroup 1.2.2 pyhd8ed1ab_0 conda-forge
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gcc_linux-64 13.3.0 hc28eda2_7 conda-forge
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gflags 2.2.2 h5888daf_1005 conda-forge
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h11 0.14.0 pyhd8ed1ab_0 conda-forge
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hpack 4.0.0 pyh9f0ad1d_0 conda-forge
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joblib 1.4.2 pyhd8ed1ab_0 conda-forge
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jsonpatch 1.32 pyhd8ed1ab_0 conda-forge
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jsonschema 4.23.0 pyhd8ed1ab_0 conda-forge
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jsonschema-with-format-nongpl 4.23.0 hd8ed1ab_0 conda-forge
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netcdf4 1.7.2 nompi_py311h7c29e4f_100 conda-forge
networkx 3.4 pyhd8ed1ab_0 conda-forge
nomkl 1.0 h5ca1d4c_0 conda-forge
nose 1.3.7 py_1006 conda-forge
notebook-shim 0.2.4 pyhd8ed1ab_0 conda-forge
nsight-compute 2024.1.0.13 0 nvidia/label/cuda-12.4.0
numba 0.60.0 py311h4bc866e_0 conda-forge
numexpr 2.10.2 py311h38b10cd_100 conda-forge
numpy 1.26.4 py311h64a7726_0 conda-forge
oauthlib 3.2.2 pyhd8ed1ab_0 conda-forge
ocl-icd 2.3.2 hb9d3cd8_2 conda-forge
ocl-icd-system 1.0.0 1 conda-forge
opencl-headers 2024.10.24 h5888daf_0 conda-forge
openeye-toolkits 2024.1.3 py311_0 openeye
openff-amber-ff-ports 0.0.4 pyhca7485f_0 conda-forge
openff-evaluator 0.3.4+145.g8cf3f69 pypi_0 pypi
openff-forcefields 2024.09.0 pyhff2d567_0 conda-forge
openff-interchange-base 0.3.29 pyhd8ed1ab_0 conda-forge
openff-models 0.1.2 pyhca7485f_0 conda-forge
openff-toolkit-base 0.16.6 pyhd8ed1ab_0 conda-forge
openff-units 0.2.2 pyhca7485f_0 conda-forge
openff-utilities 0.1.12 pyhd8ed1ab_0 conda-forge
openjpeg 2.5.2 h488ebb8_0 conda-forge
openmm 8.2.0 py311he040c58_0 conda-forge
openmmtools 0.23.1 pyhd8ed1ab_0 conda-forge
openssl 3.4.0 hb9d3cd8_0 conda-forge
opt-einsum 3.4.0 hd8ed1ab_0 conda-forge
opt_einsum 3.4.0 pyhd8ed1ab_0 conda-forge
orc 2.0.2 h690cf93_1 conda-forge
overrides 7.7.0 pyhd8ed1ab_0 conda-forge
packaging 23.1 pyhd8ed1ab_0 conda-forge
packmol 20.15.1 hc8b2c43_1 conda-forge
packmol-memgen 2023.2.24 pypi_0 pypi
pandas 1.5.3 py311h2872171_1 conda-forge
pandocfilters 1.5.0 pyhd8ed1ab_0 conda-forge
parmed 4.3.0 py311h8cc7b42_0 conda-forge
parso 0.8.4 pyhd8ed1ab_0 conda-forge
partd 1.4.2 pyhd8ed1ab_0 conda-forge
pcre2 10.44 hba22ea6_2 conda-forge
pdb4amber 22.0 pypi_0 pypi
pdbfixer 1.10 pyhff2d567_0 conda-forge
perl 5.32.1 7_hd590300_perl5 conda-forge
pexpect 4.9.0 pyhd8ed1ab_0 conda-forge
pickleshare 0.7.5 py_1003 conda-forge
pillow 11.0.0 py311h49e9ac3_0 conda-forge
pint 0.23 pyhd8ed1ab_1 conda-forge
pip 24.3.1 pyh8b19718_0 conda-forge
pixman 0.43.2 h59595ed_0 conda-forge
pkgutil-resolve-name 1.3.10 pyhd8ed1ab_1 conda-forge
platformdirs 4.3.6 pyhd8ed1ab_0 conda-forge
pluggy 1.3.0 pyhd8ed1ab_0 conda-forge
ply 3.11 pyhd8ed1ab_2 conda-forge
prometheus_client 0.21.0 pyhd8ed1ab_0 conda-forge
prompt-toolkit 3.0.48 pyha770c72_0 conda-forge
propcache 0.2.0 py311h9ecbd09_2 conda-forge
psutil 6.1.0 py311h9ecbd09_0 conda-forge
pthread-stubs 0.4 hb9d3cd8_1002 conda-forge
ptyprocess 0.7.0 pyhd3deb0d_0 conda-forge
pure_eval 0.2.3 pyhd8ed1ab_0 conda-forge
py-cpuinfo 9.0.0 pyhd8ed1ab_0 conda-forge
pyarrow 18.0.0 py311h38be061_2 conda-forge
pyarrow-core 18.0.0 py311h4854187_2_cpu conda-forge
pyarrow-hotfix 0.6 pyhd8ed1ab_0 conda-forge
pyasn1 0.6.1 pyhd8ed1ab_1 conda-forge
pyasn1-modules 0.4.1 pyhd8ed1ab_0 conda-forge
pybind11-abi 4 hd8ed1ab_3 conda-forge
pycairo 1.27.0 py311h124c5f0_0 conda-forge
pycosat 0.6.6 py311h9ecbd09_2 conda-forge
pycparser 2.21 pyhd8ed1ab_0 conda-forge
pydantic 2.10.2 pyh3cfb1c2_0 conda-forge
pydantic-core 2.27.1 py311h9e33e62_0 conda-forge
pygments 2.18.0 pyhd8ed1ab_0 conda-forge
pyjwt 2.10.1 pyhd8ed1ab_0 conda-forge
pykube-ng 23.6.0 pyhd8ed1ab_0 conda-forge
pymbar 3.1.1 py311h7c22f60_3 conda-forge
pymsmt 22.0 pypi_0 pypi
pyopenssl 21.0.0 pyhd8ed1ab_0 conda-forge
pyparsing 3.2.0 pyhd8ed1ab_1 conda-forge
pysocks 1.7.1 pyha2e5f31_6 conda-forge
pytables 3.10.1 py311h3ebe2b2_3 conda-forge
pytest 8.0.2 pyhd8ed1ab_0 conda-forge
python 3.11.10 hc5c86c4_3_cpython conda-forge
python-box 7.2.0 py311h9ecbd09_1 conda-forge
python-constraint 1.4.0 py_0 conda-forge
python-dateutil 2.9.0.post0 pyhff2d567_0 conda-forge
python-fastjsonschema 2.21.0 pyhd8ed1ab_0 conda-forge
python-json-logger 2.0.7 pyhd8ed1ab_0 conda-forge
python-jsonpath 1.2.0 pyhd8ed1ab_0 conda-forge
python-kubernetes 31.0.0 pyhd8ed1ab_0 conda-forge
python_abi 3.11 5_cp311 conda-forge
pytraj 2.0.6 pypi_0 pypi
pytz 2024.2 pyhd8ed1ab_0 conda-forge
pyu2f 0.1.5 pyhd8ed1ab_0 conda-forge
pyyaml 6.0.2 py311h9ecbd09_1 conda-forge
pyzmq 26.2.0 py311h7deb3e3_3 conda-forge
qhull 2020.2 h434a139_5 conda-forge
rdkit 2023.09.6 py311h4c2f14b_1 conda-forge
re2 2024.07.02 h77b4e00_1 conda-forge
readline 8.2 h8228510_1 conda-forge
referencing 0.35.1 pyhd8ed1ab_0 conda-forge
reportlab 4.2.5 py311h9ecbd09_0 conda-forge
reproc 14.2.4 h0b41bf4_0 conda-forge
reproc-cpp 14.2.4 hcb278e6_0 conda-forge
requests 2.32.3 pyhd8ed1ab_0 conda-forge
requests-oauthlib 2.0.0 pyhd8ed1ab_0 conda-forge
rfc3339-validator 0.1.4 pyhd8ed1ab_0 conda-forge
rfc3986-validator 0.1.1 pyh9f0ad1d_0 conda-forge
rhash 1.4.5 hb9d3cd8_0 conda-forge
rich 13.9.4 pyhd8ed1ab_0 conda-forge
rlpycairo 0.2.0 pyhd8ed1ab_0 conda-forge
rpds-py 0.21.0 py311h9e33e62_0 conda-forge
rsa 4.9 pyhd8ed1ab_0 conda-forge
ruamel.yaml 0.18.6 py311h9ecbd09_1 conda-forge
ruamel.yaml.clib 0.2.8 py311h9ecbd09_1 conda-forge
s2n 1.5.6 h0e56266_0 conda-forge
sander 22.0 pypi_0 pypi
scipy 1.13.1 py311h517d4fd_0 conda-forge
send2trash 1.8.3 pyh0d859eb_0 conda-forge
setuptools 68.1.2 pyhd8ed1ab_0 conda-forge
six 1.16.0 pyh6c4a22f_0 conda-forge
smirnoff99frosst 1.1.0 pyh44b312d_0 conda-forge
snappy 1.2.1 ha2e4443_0 conda-forge
sniffio 1.3.1 pyhd8ed1ab_0 conda-forge
sortedcontainers 2.4.0 pyhd8ed1ab_0 conda-forge
soupsieve 2.5 pyhd8ed1ab_1 conda-forge
sqlalchemy 2.0.36 py311h9ecbd09_0 conda-forge
stack_data 0.6.2 pyhd8ed1ab_0 conda-forge
streamz 0.6.4 pyh6c4a22f_0 conda-forge
sysroot_linux-64 2.17 h4a8ded7_18 conda-forge
tblib 3.0.0 pyhd8ed1ab_0 conda-forge
terminado 0.18.1 pyh0d859eb_0 conda-forge
tinycss2 1.4.0 pyhd8ed1ab_0 conda-forge
tk 8.6.13 noxft_h4845f30_101 conda-forge
toml 0.10.2 pyhd8ed1ab_0 conda-forge
tomli 2.2.1 pyhd8ed1ab_0 conda-forge
toolz 0.12.0 pyhd8ed1ab_0 conda-forge
tornado 6.4.2 py311h9ecbd09_0 conda-forge
tqdm 4.66.1 pyhd8ed1ab_0 conda-forge
traitlets 5.14.3 pyhd8ed1ab_0 conda-forge
truststore 0.10.0 pyhd8ed1ab_0 conda-forge
types-python-dateutil 2.9.0.20241003 pyhff2d567_0 conda-forge
typing-extensions 4.12.2 hd8ed1ab_0 conda-forge
typing_extensions 4.12.2 pyha770c72_0 conda-forge
typing_utils 0.1.0 pyhd8ed1ab_0 conda-forge
tzdata 2023c h71feb2d_0 conda-forge
uncertainties 3.2.2 pyhd8ed1ab_1 conda-forge
unicodedata2 15.1.0 py311h9ecbd09_1 conda-forge
uri-template 1.3.0 pyhd8ed1ab_0 conda-forge
urllib3 2.0.4 pyhd8ed1ab_0 conda-forge
wcwidth 0.2.13 pyhd8ed1ab_0 conda-forge
webcolors 24.8.0 pyhd8ed1ab_0 conda-forge
webencodings 0.5.1 pyhd8ed1ab_2 conda-forge
websocket-client 1.8.0 pyhd8ed1ab_0 conda-forge
wheel 0.41.2 pyhd8ed1ab_0 conda-forge
wsproto 1.2.0 pyhd8ed1ab_1 conda-forge
xmltodict 0.14.2 pyhd8ed1ab_1 conda-forge
xorg-libice 1.1.1 hb9d3cd8_1 conda-forge
xorg-libsm 1.2.4 he73a12e_1 conda-forge
xorg-libx11 1.8.10 h4f16b4b_0 conda-forge
xorg-libxau 1.0.11 hb9d3cd8_1 conda-forge
xorg-libxdmcp 1.1.5 hb9d3cd8_0 conda-forge
xorg-libxext 1.3.6 hb9d3cd8_0 conda-forge
xorg-libxrender 0.9.11 hb9d3cd8_1 conda-forge
xorg-libxt 1.3.1 hb9d3cd8_0 conda-forge
xorg-xorgproto 2024.1 hb9d3cd8_1 conda-forge
xyzservices 2024.9.0 pyhd8ed1ab_0 conda-forge
xz 5.2.6 h166bdaf_0 conda-forge
yaml 0.2.5 h7f98852_2 conda-forge
yaml-cpp 0.8.0 h59595ed_0 conda-forge
yarl 1.18.0 py311h9ecbd09_0 conda-forge
zeromq 4.3.5 h3b0a872_7 conda-forge
zict 3.0.0 pyhd8ed1ab_0 conda-forge
zipp 3.21.0 pyhd8ed1ab_1 conda-forge
zlib 1.3.1 hb9d3cd8_2 conda-forge
zlib-ng 2.2.2 h5888daf_0 conda-forge
zstandard 0.23.0 py311hbc35293_1 conda-forge
zstd 1.5.6 ha6fb4c9_0 conda-forge
Additional context
