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Not sure GPUToolkit.auto works as intended #586

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lilyminium opened this issue Dec 2, 2024 · 2 comments
Open

Not sure GPUToolkit.auto works as intended #586

lilyminium opened this issue Dec 2, 2024 · 2 comments

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@lilyminium
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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
blosc                     1.21.6               hef167b5_0    conda-forge
bokeh                     3.6.1              pyhd8ed1ab_0    conda-forge
boltons                   23.0.0             pyhd8ed1ab_0    conda-forge
brotli                    1.1.0                hb9d3cd8_2    conda-forge
brotli-bin                1.1.0                hb9d3cd8_2    conda-forge
brotli-python             1.1.0           py311hfdbb021_2    conda-forge
bson                      0.5.9                      py_0    conda-forge
bzip2                     1.0.8                h7f98852_4    conda-forge
c-ares                    1.34.3               hb9d3cd8_1    conda-forge
c-blosc2                  2.15.2               h68e2383_0    conda-forge
c-compiler                1.8.0                h2b85faf_1    conda-forge
ca-certificates           2024.8.30            hbcca054_0    conda-forge
cached-property           1.5.2                hd8ed1ab_1    conda-forge
cached_property           1.5.2              pyha770c72_1    conda-forge
cachetools                5.5.0              pyhd8ed1ab_0    conda-forge
cachey                    0.2.1              pyh9f0ad1d_0    conda-forge
cairo                     1.18.0               hbb29018_2    conda-forge
certifi                   2024.8.30          pyhd8ed1ab_0    conda-forge
cffi                      1.17.1          py311hf29c0ef_0    conda-forge
cftime                    1.6.4           py311h9f3472d_1    conda-forge
chardet                   5.2.0           py311h38be061_2    conda-forge
charset-normalizer        3.2.0              pyhd8ed1ab_0    conda-forge
click                     8.1.7           unix_pyh707e725_0    conda-forge
cloudpickle               3.1.0              pyhd8ed1ab_1    conda-forge
cmake                     3.31.1               hf9cb763_0    conda-forge
colorama                  0.4.6              pyhd8ed1ab_0    conda-forge
comm                      0.2.2              pyhd8ed1ab_0    conda-forge
conda                     24.11.0         py311h38be061_0    conda-forge
conda-libmamba-solver     24.9.0             pyhd8ed1ab_0    conda-forge
conda-package-handling    2.2.0              pyh38be061_0    conda-forge
conda-package-streaming   0.9.0              pyhd8ed1ab_0    conda-forge
contourpy                 1.3.1           py311hd18a35c_0    conda-forge
cryptography              44.0.0          py311hafd3f86_0    conda-forge
cuda-cccl                 12.4.99                       0    nvidia/label/cuda-12.4.0
cuda-command-line-tools   12.4.0                        0    nvidia/label/cuda-12.4.0
cuda-compiler             12.4.0               hbad6d8a_0    conda-forge
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
cuda-cuxxfilt             12.4.99                       0    nvidia/label/cuda-12.4.0
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
cuda-nvcc                 12.4.99                       0    nvidia/label/cuda-12.4.0
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
cuda-nvprof               12.4.99                       0    nvidia/label/cuda-12.4.0
cuda-nvprune              12.4.99                       0    nvidia/label/cuda-12.4.0
cuda-nvrtc                12.4.99                       0    nvidia/label/cuda-12.4.0
cuda-nvrtc-dev            12.4.99                       0    nvidia/label/cuda-12.4.0
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
cuda-tools                12.4.0               ha770c72_0    conda-forge
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
dask-core                 2024.2.1           pyhd8ed1ab_1    conda-forge
dask-jobqueue             0.9.0              pyhd8ed1ab_0    conda-forge
dask-kubernetes           2024.9.0           pyhd8ed1ab_0    conda-forge
debugpy                   1.8.9           py311hfdbb021_0    conda-forge
decorator                 5.1.1              pyhd8ed1ab_0    conda-forge
defusedxml                0.7.1              pyhd8ed1ab_0    conda-forge
distributed               2024.2.1           pyhd8ed1ab_0    conda-forge
distro                    1.9.0              pyhd8ed1ab_0    conda-forge
durationpy                0.9                pyhd8ed1ab_0    conda-forge
edgembar                  0.2                      pypi_0    pypi
entrypoints               0.4                pyhd8ed1ab_0    conda-forge
exceptiongroup            1.2.2              pyhd8ed1ab_0    conda-forge
executing                 2.1.0              pyhd8ed1ab_0    conda-forge
fftw                      3.3.10          nompi_hf1063bd_110    conda-forge
fmt                       11.0.2               h434a139_0    conda-forge
font-ttf-dejavu-sans-mono 2.37                 hab24e00_0    conda-forge
font-ttf-inconsolata      3.000                h77eed37_0    conda-forge
font-ttf-source-code-pro  2.038                h77eed37_0    conda-forge
font-ttf-ubuntu           0.83                 h77eed37_3    conda-forge
fontconfig                2.15.0               h7e30c49_1    conda-forge
fonts-conda-ecosystem     1                             0    conda-forge
fonts-conda-forge         1                             0    conda-forge
fonttools                 4.55.0          py311h2dc5d0c_0    conda-forge
forcebalance              1.9.6           py311h2b7392c_2    conda-forge
fqdn                      1.5.1              pyhd8ed1ab_0    conda-forge
freetype                  2.12.1               h267a509_2    conda-forge
freetype-py               2.3.0              pyhd8ed1ab_0    conda-forge
frozendict                2.4.6           py311h9ecbd09_0    conda-forge
frozenlist                1.5.0           py311h9ecbd09_0    conda-forge
fsspec                    2024.10.0          pyhff2d567_0    conda-forge
future                    1.0.0              pyhd8ed1ab_0    conda-forge
gcc                       13.3.0               h9576a4e_1    conda-forge
gcc_impl_linux-64         13.3.0               hfea6d02_1    conda-forge
gcc_linux-64              13.3.0               hc28eda2_7    conda-forge
gds-tools                 1.9.0.20                      0    nvidia/label/cuda-12.4.0
gflags                    2.2.2             h5888daf_1005    conda-forge
glog                      0.7.1                hbabe93e_0    conda-forge
google-auth               2.36.0             pyhff2d567_0    conda-forge
greenlet                  3.1.1           py311hfdbb021_0    conda-forge
gxx                       13.3.0               h9576a4e_1    conda-forge
gxx_impl_linux-64         13.3.0               hdbfa832_1    conda-forge
gxx_linux-64              13.3.0               h6834431_7    conda-forge
h11                       0.14.0             pyhd8ed1ab_0    conda-forge
h2                        4.1.0              pyhd8ed1ab_0    conda-forge
hdf4                      4.2.15               h2a13503_7    conda-forge
hdf5                      1.14.4          nompi_h2d575fe_105    conda-forge
heapdict                  1.0.1              pyhd8ed1ab_1    conda-forge
hpack                     4.0.0              pyh9f0ad1d_0    conda-forge
httpcore                  1.0.7              pyh29332c3_1    conda-forge
httpx                     0.28.0             pyhd8ed1ab_0    conda-forge
httpx-ws                  0.6.2              pyhd8ed1ab_0    conda-forge
hyperframe                6.0.1              pyhd8ed1ab_0    conda-forge
icu                       73.2                 h59595ed_0    conda-forge
idna                      3.4                pyhd8ed1ab_0    conda-forge
importlib-metadata        8.5.0              pyha770c72_0    conda-forge
importlib_metadata        8.5.0                hd8ed1ab_0    conda-forge
importlib_resources       6.4.5              pyhd8ed1ab_0    conda-forge
iniconfig                 2.0.0              pyhd8ed1ab_0    conda-forge
ipykernel                 6.29.5             pyh3099207_0    conda-forge
ipython                   8.30.0             pyh707e725_0    conda-forge
iso8601                   2.1.0              pyhd8ed1ab_0    conda-forge
isoduration               20.11.0            pyhd8ed1ab_0    conda-forge
jax                       0.4.34             pyhd8ed1ab_0    conda-forge
jaxlib                    0.4.34          cpu_py311hed0a61d_0    conda-forge
jedi                      0.19.2             pyhff2d567_0    conda-forge
jinja2                    3.1.4              pyhd8ed1ab_0    conda-forge
joblib                    1.4.2              pyhd8ed1ab_0    conda-forge
json5                     0.10.0             pyhd8ed1ab_0    conda-forge
jsonpatch                 1.32               pyhd8ed1ab_0    conda-forge
jsonpath-ng               1.6.1              pyhd8ed1ab_0    conda-forge
jsonpointer               2.0                        py_0    conda-forge
jsonschema                4.23.0             pyhd8ed1ab_0    conda-forge
jsonschema-specifications 2024.10.1          pyhd8ed1ab_0    conda-forge
jsonschema-with-format-nongpl 4.23.0               hd8ed1ab_0    conda-forge
jupyter-lsp               2.2.5              pyhd8ed1ab_0    conda-forge
jupyter_client            8.6.3              pyhd8ed1ab_0    conda-forge
jupyter_core              5.7.2              pyh31011fe_1    conda-forge
jupyter_events            0.10.0             pyhd8ed1ab_0    conda-forge
jupyter_server            2.14.2             pyhd8ed1ab_0    conda-forge
jupyter_server_terminals  0.5.3              pyhd8ed1ab_0    conda-forge
jupyterlab                4.3.1              pyhff2d567_0    conda-forge
jupyterlab_pygments       0.3.0              pyhd8ed1ab_1    conda-forge
jupyterlab_server         2.27.3             pyhd8ed1ab_0    conda-forge
kernel-headers_linux-64   3.10.0              he073ed8_18    conda-forge
keyutils                  1.6.1                h166bdaf_0    conda-forge
kiwisolver                1.4.7           py311hd18a35c_0    conda-forge
kopf                      1.37.3             pyhd8ed1ab_0    conda-forge
kr8s                      0.17.4             pyhd8ed1ab_0    conda-forge
krb5                      1.21.3               h659f571_0    conda-forge
kubernetes                1.31.3               ha770c72_0    conda-forge
kubernetes-client         1.31.3               h6d84b8b_0    conda-forge
kubernetes-node           1.31.3               h6d84b8b_0    conda-forge
kubernetes-server         1.31.3               h6d84b8b_0    conda-forge
kubernetes_asyncio        31.1.0             pyhd8ed1ab_0    conda-forge
lcms2                     2.16                 hb7c19ff_0    conda-forge
ld_impl_linux-64          2.40                 h41732ed_0    conda-forge
lerc                      4.0.0                h27087fc_0    conda-forge
libabseil                 20240722.0      cxx17_h5888daf_1    conda-forge
libaec                    1.1.3                h59595ed_0    conda-forge
libarchive                3.7.4                hfca40fe_0    conda-forge
libarrow                  18.0.0           ha5db6c2_0_cpu    conda-forge
libarrow-acero            18.0.0           h5888daf_0_cpu    conda-forge
libarrow-dataset          18.0.0           h5888daf_0_cpu    conda-forge
libarrow-substrait        18.0.0           he882d9a_0_cpu    conda-forge
libblas                   3.9.0           25_linux64_openblas    conda-forge
libboost                  1.82.0               h6fcfa73_6    conda-forge
libboost-python           1.82.0          py311h92ebd52_6    conda-forge
libbrotlicommon           1.1.0                hb9d3cd8_2    conda-forge
libbrotlidec              1.1.0                hb9d3cd8_2    conda-forge
libbrotlienc              1.1.0                hb9d3cd8_2    conda-forge
libcblas                  3.9.0           25_linux64_openblas    conda-forge
libcrc32c                 1.1.2                h9c3ff4c_0    conda-forge
libcublas                 12.4.2.65                     0    nvidia/label/cuda-12.4.0
libcublas-dev             12.4.2.65                     0    nvidia/label/cuda-12.4.0
libcufft                  11.2.0.44                     0    nvidia/label/cuda-12.4.0
libcufft-dev              11.2.0.44                     0    nvidia/label/cuda-12.4.0
libcufile                 1.9.0.20                      0    nvidia/label/cuda-12.4.0
libcufile-dev             1.9.0.20                      0    nvidia/label/cuda-12.4.0
libcurand                 10.3.5.119                    0    nvidia/label/cuda-12.4.0
libcurand-dev             10.3.5.119                    0    nvidia/label/cuda-12.4.0
libcurl                   8.10.1               hbbe4b11_0    conda-forge
libcusolver               11.6.0.99                     0    nvidia/label/cuda-12.4.0
libcusolver-dev           11.6.0.99                     0    nvidia/label/cuda-12.4.0
libcusparse               12.3.0.142                    0    nvidia/label/cuda-12.4.0
libcusparse-dev           12.3.0.142                    0    nvidia/label/cuda-12.4.0
libdeflate                1.22                 hb9d3cd8_0    conda-forge
libedit                   3.1.20191231         he28a2e2_2    conda-forge
libev                     4.33                 h516909a_1    conda-forge
libevent                  2.1.12               hf998b51_1    conda-forge
libexpat                  2.6.4                h5888daf_0    conda-forge
libffi                    3.4.2                h7f98852_5    conda-forge
libgcc                    14.2.0               h77fa898_1    conda-forge
libgcc-devel_linux-64     13.3.0             h84ea5a7_101    conda-forge
libgcc-ng                 14.2.0               h69a702a_1    conda-forge
libgfortran               14.2.0               h69a702a_1    conda-forge
libgfortran-ng            14.2.0               h69a702a_1    conda-forge
libgfortran5              14.2.0               hd5240d6_1    conda-forge
libglib                   2.82.2               h2ff4ddf_0    conda-forge
libgomp                   14.2.0               h77fa898_1    conda-forge
libgoogle-cloud           2.30.0               h438788a_0    conda-forge
libgoogle-cloud-storage   2.30.0               h0121fbd_0    conda-forge
libgrpc                   1.65.5               hf5c653b_0    conda-forge
libiconv                  1.17                 h166bdaf_0    conda-forge
libjpeg-turbo             3.0.0                hd590300_1    conda-forge
liblapack                 3.9.0           25_linux64_openblas    conda-forge
libllvm14                 14.0.6               hcd5def8_4    conda-forge
libmamba                  1.5.11               hf72d635_0    conda-forge
libmambapy                1.5.11          py311h18a8eac_0    conda-forge
libnetcdf                 4.9.2           nompi_h2564987_115    conda-forge
libnghttp2                1.64.0               h161d5f1_0    conda-forge
libnpp                    12.2.5.2                      0    nvidia/label/cuda-12.4.0
libnpp-dev                12.2.5.2                      0    nvidia/label/cuda-12.4.0
libnsl                    2.0.1                hd590300_0    conda-forge
libnvfatbin               12.4.99                       0    nvidia/label/cuda-12.4.0
libnvfatbin-dev           12.4.99                       0    nvidia/label/cuda-12.4.0
libnvjitlink              12.4.99                       0    nvidia/label/cuda-12.4.0
libnvjitlink-dev          12.4.99                       0    nvidia/label/cuda-12.4.0
libnvjpeg                 12.3.1.89                     0    nvidia/label/cuda-12.4.0
libnvjpeg-dev             12.3.1.89                     0    nvidia/label/cuda-12.4.0
libopenblas               0.3.28          pthreads_h94d23a6_1    conda-forge
libparquet                18.0.0           h6bd9018_0_cpu    conda-forge
libpng                    1.6.44               hadc24fc_0    conda-forge
libprotobuf               5.27.5               h5b01275_2    conda-forge
libre2-11                 2024.07.02           hbbce691_1    conda-forge
libsanitizer              13.3.0               heb74ff8_1    conda-forge
libsodium                 1.0.20               h4ab18f5_0    conda-forge
libsolv                   0.7.30               h3509ff9_0    conda-forge
libsqlite                 3.47.0               hadc24fc_1    conda-forge
libssh2                   1.11.1               hf672d98_0    conda-forge
libstdcxx                 14.2.0               hc0a3c3a_1    conda-forge
libstdcxx-devel_linux-64  13.3.0             h84ea5a7_101    conda-forge
libstdcxx-ng              13.1.0               hfd8a6a1_0    conda-forge
libthrift                 0.21.0               h0e7cc3e_0    conda-forge
libtiff                   4.7.0                he137b08_1    conda-forge
libutf8proc               2.8.0                hf23e847_1    conda-forge
libuuid                   2.38.1               h0b41bf4_0    conda-forge
libuv                     1.49.2               hb9d3cd8_0    conda-forge
libwebp-base              1.4.0                hd590300_0    conda-forge
libxcb                    1.17.0               h8a09558_0    conda-forge
libxcrypt                 4.4.36               hd590300_1    conda-forge
libxml2                   2.12.7               h4c95cb1_3    conda-forge
libxslt                   1.1.39               h76b75d6_0    conda-forge
libzip                    1.11.2               h6991a6a_0    conda-forge
libzlib                   1.3.1                hb9d3cd8_2    conda-forge
llvmlite                  0.43.0          py311h9c9ff8c_1    conda-forge
locket                    1.0.0              pyhd8ed1ab_0    conda-forge
lxml                      5.3.0           py311hcfaa980_2    conda-forge
lz4                       4.3.3           py311h2cbdf9a_1    conda-forge
lz4-c                     1.9.4                hcb278e6_0    conda-forge
lzo                       2.10              h516909a_1000    conda-forge
mamba                     1.5.11          py311h3072747_0    conda-forge
markdown-it-py            3.0.0              pyhd8ed1ab_0    conda-forge
markupsafe                3.0.2           py311h2dc5d0c_0    conda-forge
matplotlib-base           3.9.2           py311h2b939e6_2    conda-forge
matplotlib-inline         0.1.7              pyhd8ed1ab_0    conda-forge
mdtraj                    1.10.1          py311h4734c11_1    conda-forge
mdurl                     0.1.2              pyhd8ed1ab_0    conda-forge
menuinst                  2.2.0           py311h38be061_0    conda-forge
mistune                   3.0.2              pyhd8ed1ab_0    conda-forge
ml_dtypes                 0.5.0           py311h7db5c69_0    conda-forge
mmpbsa-py                 16.0                     pypi_0    pypi
mpiplus                   v0.0.2             pyhd8ed1ab_0    conda-forge
msgpack-python            1.1.0           py311hd18a35c_0    conda-forge
multidict                 6.1.0           py311h2dc5d0c_1    conda-forge
munkres                   1.1.4              pyh9f0ad1d_0    conda-forge
nbclient                  0.10.1             pyhd8ed1ab_0    conda-forge
nbconvert-core            7.16.4             pyhd8ed1ab_1    conda-forge
nbformat                  5.10.4             pyhd8ed1ab_0    conda-forge
ncurses                   6.5                  he02047a_1    conda-forge
nest-asyncio              1.6.0              pyhd8ed1ab_0    conda-forge
netcdf-fortran            4.6.1           nompi_ha5d1325_107    conda-forge
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
@mattwthompson
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Weird ... a MWE would be nice, of course, but it's perhaps a minimal-effort stopgap would be me asking if this is a new change or something that's always been funky?

@lilyminium
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I don't think I've ever used .auto (or any non-.CUDA value) so it may have always been funky!

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@mattwthompson @lilyminium