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openforcefield / openff-bespokefit

Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
https://docs.openforcefield.org/bespokefit
MIT License
59 stars 9 forks source link

sulfonamides stuck at the force balance step #258

Open xiki-tempula opened 1 year ago

xiki-tempula commented 1 year ago

Description

I'm trying to use bespokefit to parametrise a sulfonamides molecule with xtb.

Reproduction

openff-bespoke executor run --smiles             "c1ccc(cc1)CS(=O)(=O)N2CCC(CC2)Nc3cccc(c3)C4=C(C(=C(S4)C(=O)[O-])OCC(=O)[O-])Cl" \
                            --workflow           "default"               \
                            --output             "acetaminophen.json"    \
                            --output-force-field "acetaminophen.offxml"  \
                            --n-qc-compute-workers 2                     \
                            --qc-compute-n-cores   1                     \
                            --default-qc-spec xtb gfn2xtb none

Output

The run has been stuck at the force balance step for a good five hours.

Software versions

Output of conda list

_libgcc_mutex             0.1                 conda_forge    conda-forge
_openmp_mutex             4.5                       2_gnu    conda-forge
amberlite                 22.0                     pypi_0    pypi
ambertools                22.5             py39h9e491d2_0    conda-forge
amberutils                21.0                     pypi_0    pypi
amqp                      5.1.1              pyhd8ed1ab_0    conda-forge
anyio                     3.6.2              pyhd8ed1ab_0    conda-forge
argcomplete               3.0.8              pyhd8ed1ab_0    conda-forge
argon2-cffi               21.3.0             pyhd8ed1ab_0    conda-forge
argon2-cffi-bindings      21.2.0           py39hb9d737c_3    conda-forge
arpack                    3.7.0                hdefa2d7_2    conda-forge
arrow-cpp                 12.0.0           ha770c72_0_cpu    conda-forge
asttokens                 2.2.1              pyhd8ed1ab_0    conda-forge
astunparse                1.6.3              pyhd8ed1ab_0    conda-forge
async-timeout             4.0.2              pyhd8ed1ab_0    conda-forge
attrs                     22.2.0             pyh71513ae_0    conda-forge
aws-c-auth                0.6.26               h2c7c9e7_6    conda-forge
aws-c-cal                 0.5.26               h71eb795_0    conda-forge
aws-c-common              0.8.17               hd590300_0    conda-forge
aws-c-compression         0.2.16               h4f47f36_6    conda-forge
aws-c-event-stream        0.2.20               h69ce273_6    conda-forge
aws-c-http                0.7.7                h7b8353a_3    conda-forge
aws-c-io                  0.13.21              hcccde9c_3    conda-forge
aws-c-mqtt                0.8.6               h3a1964a_15    conda-forge
aws-c-s3                  0.2.8                h0933b68_4    conda-forge
aws-c-sdkutils            0.1.9                h4f47f36_1    conda-forge
aws-checksums             0.1.14               h4f47f36_6    conda-forge
aws-crt-cpp               0.19.9               h85076f6_5    conda-forge
aws-sdk-cpp               1.10.57             hf40e4db_10    conda-forge
backcall                  0.2.0              pyh9f0ad1d_0    conda-forge
backports                 1.0                pyhd8ed1ab_3    conda-forge
backports.functools_lru_cache 1.6.4              pyhd8ed1ab_0    conda-forge
basis_set_exchange        0.9                pyhd8ed1ab_0    conda-forge
beautifulsoup4            4.12.2             pyha770c72_0    conda-forge
billiard                  3.6.4.0          py39hb9d737c_3    conda-forge
bleach                    6.0.0              pyhd8ed1ab_0    conda-forge
blosc                     1.21.3               hafa529b_0    conda-forge
boost                     1.78.0           py39h7c9e3ff_4    conda-forge
boost-cpp                 1.78.0               h6582d0a_3    conda-forge
brotli                    1.0.9                h166bdaf_8    conda-forge
brotli-bin                1.0.9                h166bdaf_8    conda-forge
brotlipy                  0.7.0           py39hb9d737c_1005    conda-forge
bzip2                     1.0.8                h7f98852_4    conda-forge
c-ares                    1.18.1               h7f98852_0    conda-forge
c-blosc2                  2.8.0                hf91038e_1    conda-forge
ca-certificates           2022.12.7            ha878542_0    conda-forge
cached-property           1.5.2                hd8ed1ab_1    conda-forge
cached_property           1.5.2              pyha770c72_1    conda-forge
cachetools                5.3.0              pyhd8ed1ab_0    conda-forge
cairo                     1.16.0            h35add3b_1015    conda-forge
celery                    5.2.7              pyhd8ed1ab_0    conda-forge
certifi                   2022.12.7          pyhd8ed1ab_0    conda-forge
cffi                      1.15.1           py39he91dace_3    conda-forge
charset-normalizer        3.1.0              pyhd8ed1ab_0    conda-forge
chemper                   1.0.1              pyhd8ed1ab_0    conda-forge
click                     8.1.3           unix_pyhd8ed1ab_2    conda-forge
click-didyoumean          0.3.0              pyhd8ed1ab_0    conda-forge
click-option-group        0.5.3              pyhd8ed1ab_1    conda-forge
click-plugins             1.1.1                      py_0    conda-forge
click-repl                0.2.0              pyhd8ed1ab_0    conda-forge
colorama                  0.4.6              pyhd8ed1ab_0    conda-forge
comm                      0.1.3              pyhd8ed1ab_0    conda-forge
contourpy                 1.0.7            py39h4b4f3f3_0    conda-forge
cryptography              40.0.2           py39h079d5ae_0    conda-forge
cudatoolkit               11.8.0              h37601d7_11    conda-forge
curl                      8.0.1                h588be90_0    conda-forge
cycler                    0.11.0             pyhd8ed1ab_0    conda-forge
cython                    0.29.34          py39h227be39_0    conda-forge
debugpy                   1.6.7            py39h227be39_0    conda-forge
decorator                 5.1.1              pyhd8ed1ab_0    conda-forge
defusedxml                0.7.1              pyhd8ed1ab_0    conda-forge
entrypoints               0.4                pyhd8ed1ab_0    conda-forge
exceptiongroup            1.1.1              pyhd8ed1ab_0    conda-forge
executing                 1.2.0              pyhd8ed1ab_0    conda-forge
expat                     2.5.0                hcb278e6_1    conda-forge
fastapi                   0.86.0             pyhd8ed1ab_0    conda-forge
fftw                      3.3.10          nompi_hc118613_107    conda-forge
flit-core                 3.8.0              pyhd8ed1ab_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                 hab24e00_0    conda-forge
fontconfig                2.14.2               h14ed4e7_0    conda-forge
fonts-conda-ecosystem     1                             0    conda-forge
fonts-conda-forge         1                             0    conda-forge
fonttools                 4.39.3           py39h72bdee0_0    conda-forge
forcebalance              1.9.5            py39h0354152_0    conda-forge
freetype                  2.12.1               hca18f0e_1    conda-forge
future                    0.18.3             pyhd8ed1ab_0    conda-forge
geometric                 1.0                pyhd8ed1ab_1    conda-forge
gettext                   0.21.1               h27087fc_0    conda-forge
gflags                    2.2.2             he1b5a44_1004    conda-forge
glog                      0.6.0                h6f12383_0    conda-forge
greenlet                  2.0.2            py39h227be39_0    conda-forge
h11                       0.14.0             pyhd8ed1ab_0    conda-forge
h2                        4.1.0              pyhd8ed1ab_0    conda-forge
h5py                      3.8.0           nompi_py39h89bf01e_101    conda-forge
hdf4                      4.2.15               h501b40f_6    conda-forge
hdf5                      1.14.0          nompi_hb72d44e_103    conda-forge
hpack                     4.0.0              pyh9f0ad1d_0    conda-forge
httpcore                  0.17.0             pyhd8ed1ab_0    conda-forge
httpx                     0.24.0             pyhd8ed1ab_1    conda-forge
hyperframe                6.0.1              pyhd8ed1ab_0    conda-forge
icu                       72.1                 hcb278e6_0    conda-forge
idna                      3.4                pyhd8ed1ab_0    conda-forge
importlib-metadata        6.6.0              pyha770c72_0    conda-forge
importlib-resources       5.12.0             pyhd8ed1ab_0    conda-forge
importlib_metadata        6.6.0                hd8ed1ab_0    conda-forge
importlib_resources       5.12.0             pyhd8ed1ab_0    conda-forge
iniconfig                 2.0.0              pyhd8ed1ab_0    conda-forge
intel-openmp              2022.1.0          h9e868ea_3769  
ipykernel                 6.22.0             pyh210e3f2_0    conda-forge
ipython                   8.13.1             pyh41d4057_0    conda-forge
ipython_genutils          0.2.0                      py_1    conda-forge
ipywidgets                7.7.5              pyhd8ed1ab_0    conda-forge
jedi                      0.18.2             pyhd8ed1ab_0    conda-forge
jinja2                    3.1.2              pyhd8ed1ab_1    conda-forge
jsonschema                4.17.3             pyhd8ed1ab_0    conda-forge
jupyter_client            8.2.0              pyhd8ed1ab_0    conda-forge
jupyter_core              5.3.0            py39hf3d152e_0    conda-forge
jupyter_events            0.6.3              pyhd8ed1ab_0    conda-forge
jupyter_server            2.5.0              pyhd8ed1ab_0    conda-forge
jupyter_server_terminals  0.4.4              pyhd8ed1ab_1    conda-forge
jupyterlab_pygments       0.2.2              pyhd8ed1ab_0    conda-forge
jupyterlab_widgets        1.1.4              pyhd8ed1ab_0    conda-forge
keyutils                  1.6.1                h166bdaf_0    conda-forge
kiwisolver                1.4.4            py39hf939315_1    conda-forge
kombu                     5.2.4            py39hf3d152e_2    conda-forge
krb5                      1.20.1               h81ceb04_0    conda-forge
lcms2                     2.15                 haa2dc70_1    conda-forge
ld_impl_linux-64          2.40                 h41732ed_0    conda-forge
lerc                      4.0.0                h27087fc_0    conda-forge
libabseil                 20230125.0      cxx17_hcb278e6_1    conda-forge
libaec                    1.0.6                hcb278e6_1    conda-forge
libarrow                  12.0.0           h4c9df9b_0_cpu    conda-forge
libblas                   3.9.0            16_linux64_mkl    conda-forge
libbrotlicommon           1.0.9                h166bdaf_8    conda-forge
libbrotlidec              1.0.9                h166bdaf_8    conda-forge
libbrotlienc              1.0.9                h166bdaf_8    conda-forge
libcblas                  3.9.0            16_linux64_mkl    conda-forge
libcrc32c                 1.1.2                h9c3ff4c_0    conda-forge
libcurl                   8.0.1                h588be90_0    conda-forge
libdeflate                1.18                 h0b41bf4_0    conda-forge
libedit                   3.1.20191231         he28a2e2_2    conda-forge
libev                     4.33                 h516909a_1    conda-forge
libevent                  2.1.12               h3358134_0    conda-forge
libexpat                  2.5.0                hcb278e6_1    conda-forge
libffi                    3.4.2                h7f98852_5    conda-forge
libgcc-ng                 12.2.0              h65d4601_19    conda-forge
libgfortran-ng            12.2.0              h69a702a_19    conda-forge
libgfortran5              12.2.0              h337968e_19    conda-forge
libglib                   2.76.2               hebfc3b9_0    conda-forge
libgomp                   12.2.0              h65d4601_19    conda-forge
libgoogle-cloud           2.9.1                hac9eb74_0    conda-forge
libgrpc                   1.54.1               hcf146ea_0    conda-forge
libiconv                  1.17                 h166bdaf_0    conda-forge
libjpeg-turbo             2.1.5.1              h0b41bf4_0    conda-forge
liblapack                 3.9.0            16_linux64_mkl    conda-forge
libnetcdf                 4.9.2           nompi_hdf9a29f_104    conda-forge
libnghttp2                1.52.0               h61bc06f_0    conda-forge
libnsl                    2.0.0                h7f98852_0    conda-forge
libnuma                   2.0.16               h0b41bf4_1    conda-forge
libpng                    1.6.39               h753d276_0    conda-forge
libprotobuf               3.21.12              h3eb15da_0    conda-forge
libsodium                 1.0.18               h36c2ea0_1    conda-forge
libsqlite                 3.40.0               h753d276_1    conda-forge
libssh2                   1.10.0               hf14f497_3    conda-forge
libstdcxx-ng              12.2.0              h46fd767_19    conda-forge
libthrift                 0.18.1               h8fd135c_1    conda-forge
libtiff                   4.5.0                ha587672_6    conda-forge
libutf8proc               2.8.0                h166bdaf_0    conda-forge
libuuid                   2.38.1               h0b41bf4_0    conda-forge
libwebp-base              1.3.0                h0b41bf4_0    conda-forge
libxcb                    1.13              h7f98852_1004    conda-forge
libxml2                   2.10.4               hfdac1af_0    conda-forge
libxslt                   1.1.37               h873f0b0_0    conda-forge
libzip                    1.9.2                hc929e4a_1    conda-forge
libzlib                   1.2.13               h166bdaf_4    conda-forge
lxml                      4.9.2            py39h14694de_0    conda-forge
lz4-c                     1.9.4                hcb278e6_0    conda-forge
lzo                       2.10              h516909a_1000    conda-forge
markdown-it-py            2.2.0              pyhd8ed1ab_0    conda-forge
markupsafe                2.1.2            py39h72bdee0_0    conda-forge
matplotlib-base           3.7.1            py39he190548_0    conda-forge
matplotlib-inline         0.1.6              pyhd8ed1ab_0    conda-forge
mctc-lib                  0.3.1                h74f4db8_0    conda-forge
mdtraj                    1.9.7            py39h62423bb_4    conda-forge
mdurl                     0.1.0              pyhd8ed1ab_0    conda-forge
mistune                   2.0.5              pyhd8ed1ab_0    conda-forge
mkl                       2022.1.0           hc2b9512_224  
mmpbsa-py                 16.0                     pypi_0    pypi
msgpack-python            1.0.5            py39h4b4f3f3_0    conda-forge
munkres                   1.1.4              pyh9f0ad1d_0    conda-forge
nbclassic                 0.5.6              pyhb4ecaf3_1    conda-forge
nbclient                  0.7.4              pyhd8ed1ab_0    conda-forge
nbconvert                 7.3.1              pyhd8ed1ab_0    conda-forge
nbconvert-core            7.3.1              pyhd8ed1ab_0    conda-forge
nbconvert-pandoc          7.3.1              pyhd8ed1ab_0    conda-forge
nbformat                  5.8.0              pyhd8ed1ab_0    conda-forge
ncurses                   6.3                  h27087fc_1    conda-forge
nest-asyncio              1.5.6              pyhd8ed1ab_0    conda-forge
netcdf-fortran            4.6.0           nompi_h3142581_105    conda-forge
networkx                  3.1                pyhd8ed1ab_0    conda-forge
nglview                   3.0.4              pyh2970c15_0    conda-forge
notebook                  6.5.4              pyha770c72_0    conda-forge
notebook-shim             0.2.3              pyhd8ed1ab_0    conda-forge
numexpr                   2.7.3            py39hde0f152_1    conda-forge
numpy                     1.24.3           py39h6183b62_0    conda-forge
ocl-icd                   2.3.1                h7f98852_0    conda-forge
ocl-icd-system            1.0.0                         1    conda-forge
openeye-toolkits          2022.2.2                 py39_0    openeye
openff-amber-ff-ports     0.0.3              pyh6c4a22f_0    conda-forge
openff-bespokefit         0.2.1              pyhd8ed1ab_0    conda-forge
openff-forcefields        2023.04.1          pyh1a96a4e_0    conda-forge
openff-fragmenter-base    0.2.0              pyhd8ed1ab_0    conda-forge
openff-interchange        0.3.2              pyhd8ed1ab_0    conda-forge
openff-interchange-base   0.3.2              pyhd8ed1ab_0    conda-forge
openff-models             0.0.5              pyh1a96a4e_0    conda-forge
openff-qcsubmit           0.4.1              pyhd8ed1ab_0    conda-forge
openff-toolkit            0.13.0             pyhd8ed1ab_0    conda-forge
openff-toolkit-base       0.13.0             pyhd8ed1ab_0    conda-forge
openff-units              0.2.0              pyh1a96a4e_0    conda-forge
openff-utilities          0.1.8              pyh1a96a4e_0    conda-forge
openjpeg                  2.5.0                hfec8fc6_2    conda-forge
openmm                    8.0.0            py39h7d85326_1    conda-forge
openssl                   3.1.0                hd590300_3    conda-forge
orc                       1.8.3                hfdbbad2_0    conda-forge
packaging                 23.1               pyhd8ed1ab_0    conda-forge
packmol                   20.010               h86c2bf4_0    conda-forge
packmol-memgen            1.2.3rc0                 pypi_0    pypi
pandas                    2.0.1            py39h40cae4c_0    conda-forge
pandoc                    2.19.2               h32600fe_2    conda-forge
pandocfilters             1.5.0              pyhd8ed1ab_0    conda-forge
panedr                    0.7.1              pyhd8ed1ab_0    conda-forge
parmed                    4.1.0            py39h227be39_0    conda-forge
parquet-cpp               1.5.1                         2    conda-forge
parso                     0.8.3              pyhd8ed1ab_0    conda-forge
pbr                       5.11.1             pyhd8ed1ab_0    conda-forge
pcre2                     10.40                hc3806b6_0    conda-forge
pdb4amber                 22.0                     pypi_0    pypi
perl                      5.32.1          2_h7f98852_perl5    conda-forge
pexpect                   4.8.0              pyh1a96a4e_2    conda-forge
pickleshare               0.7.5                   py_1003    conda-forge
pillow                    9.5.0            py39h7207d5c_0    conda-forge
pint                      0.20.1             pyhd8ed1ab_0    conda-forge
pip                       23.1.2             pyhd8ed1ab_0    conda-forge
pixman                    0.40.0               h36c2ea0_0    conda-forge
pkgutil-resolve-name      1.3.10             pyhd8ed1ab_0    conda-forge
platformdirs              3.5.0              pyhd8ed1ab_0    conda-forge
plotly                    5.14.1             pyhd8ed1ab_0    conda-forge
pluggy                    1.0.0              pyhd8ed1ab_5    conda-forge
pooch                     1.7.0              pyha770c72_3    conda-forge
prometheus_client         0.16.0             pyhd8ed1ab_0    conda-forge
prompt-toolkit            3.0.38             pyha770c72_0    conda-forge
prompt_toolkit            3.0.38               hd8ed1ab_0    conda-forge
psutil                    5.9.5            py39h72bdee0_0    conda-forge
pthread-stubs             0.4               h36c2ea0_1001    conda-forge
ptyprocess                0.7.0              pyhd3deb0d_0    conda-forge
pure_eval                 0.2.2              pyhd8ed1ab_0    conda-forge
py-cpuinfo                9.0.0              pyhd8ed1ab_0    conda-forge
pyarrow                   12.0.0          py39he4327e9_0_cpu    conda-forge
pycairo                   1.23.0           py39h23c5bb2_0    conda-forge
pycparser                 2.21               pyhd8ed1ab_0    conda-forge
pydantic                  1.10.7           py39h72bdee0_0    conda-forge
pyedr                     0.7.1              pyhd8ed1ab_0    conda-forge
pygments                  2.15.1             pyhd8ed1ab_0    conda-forge
pymbar                    3.1.1            py39h2ae25f5_2    conda-forge
pyopenssl                 23.1.1             pyhd8ed1ab_0    conda-forge
pyparsing                 3.0.9              pyhd8ed1ab_0    conda-forge
pyrsistent                0.19.3           py39h72bdee0_0    conda-forge
pysocks                   1.7.1              pyha2e5f31_6    conda-forge
pytables                  3.8.0            py39hac3db9e_1    conda-forge
pytest                    7.3.1              pyhd8ed1ab_0    conda-forge
python                    3.9.16          h2782a2a_0_cpython    conda-forge
python-constraint         1.4.0                      py_0    conda-forge
python-dateutil           2.8.2              pyhd8ed1ab_0    conda-forge
python-fastjsonschema     2.16.3             pyhd8ed1ab_0    conda-forge
python-json-logger        2.0.7              pyhd8ed1ab_0    conda-forge
python-tzdata             2023.3             pyhd8ed1ab_0    conda-forge
python_abi                3.9                      3_cp39    conda-forge
pytraj                    2.0.6                    pypi_0    pypi
pytz                      2023.3             pyhd8ed1ab_0    conda-forge
pyyaml                    6.0              py39hb9d737c_5    conda-forge
pyzmq                     25.0.2           py39h0be026e_0    conda-forge
qcelemental               0.25.1             pyhd8ed1ab_1    conda-forge
qcengine                  0.26.0             pyhd8ed1ab_0    conda-forge
qcportal                  0.15.8             pyhd8ed1ab_0    conda-forge
rdkit                     2023.03.1        py39h55a5abb_0    conda-forge
re2                       2023.02.02           hcb278e6_0    conda-forge
readline                  8.2                  h8228510_1    conda-forge
redis-py                  4.5.4              pyhd8ed1ab_0    conda-forge
redis-server              7.0.10               h3358134_0    conda-forge
regex                     2023.5.4         py39hd1e30aa_0    conda-forge
reportlab                 3.6.13           py39h12ba270_0    conda-forge
requests                  2.29.0             pyhd8ed1ab_0    conda-forge
rfc3339-validator         0.1.4              pyhd8ed1ab_0    conda-forge
rfc3986-validator         0.1.1              pyh9f0ad1d_0    conda-forge
rich                      13.3.5             pyhd8ed1ab_0    conda-forge
s2n                       1.3.42               h3358134_0    conda-forge
sander                    22.0                     pypi_0    pypi
scipy                     1.10.1           py39he83f1e1_0    conda-forge
send2trash                1.8.2              pyh41d4057_0    conda-forge
setuptools                67.7.2             pyhd8ed1ab_0    conda-forge
six                       1.16.0             pyh6c4a22f_0    conda-forge
smirnoff99frosst          1.1.0              pyh44b312d_0    conda-forge
snappy                    1.1.10               h9fff704_0    conda-forge
sniffio                   1.3.0              pyhd8ed1ab_0    conda-forge
soupsieve                 2.3.2.post1        pyhd8ed1ab_0    conda-forge
sqlalchemy                2.0.12           py39hd1e30aa_0    conda-forge
stack_data                0.6.2              pyhd8ed1ab_0    conda-forge
starlette                 0.20.4             pyhd8ed1ab_1    conda-forge
tenacity                  8.2.2              pyhd8ed1ab_0    conda-forge
terminado                 0.17.1             pyh41d4057_0    conda-forge
tinycss2                  1.2.1              pyhd8ed1ab_0    conda-forge
tk                        8.6.12               h27826a3_0    conda-forge
tomli                     2.0.1              pyhd8ed1ab_0    conda-forge
tornado                   6.3              py39h72bdee0_0    conda-forge
torsiondrive              1.1.0              pyhd8ed1ab_0    conda-forge
tqdm                      4.65.0             pyhd8ed1ab_1    conda-forge
traitlets                 5.9.0              pyhd8ed1ab_0    conda-forge
typing-extensions         4.5.0                hd8ed1ab_0    conda-forge
typing_extensions         4.5.0              pyha770c72_0    conda-forge
tzdata                    2023c                h71feb2d_0    conda-forge
ucx                       1.14.0               h8c404fb_2    conda-forge
unicodedata2              15.0.0           py39hb9d737c_0    conda-forge
urllib3                   1.26.15            pyhd8ed1ab_0    conda-forge
uvicorn                   0.22.0           py39hf3d152e_0    conda-forge
vine                      5.0.0              pyhd8ed1ab_1    conda-forge
wcwidth                   0.2.6              pyhd8ed1ab_0    conda-forge
webencodings              0.5.1                      py_1    conda-forge
websocket-client          1.5.1              pyhd8ed1ab_0    conda-forge
wheel                     0.40.0             pyhd8ed1ab_0    conda-forge
widgetsnbextension        3.6.4              pyhd8ed1ab_0    conda-forge
xmltodict                 0.13.0             pyhd8ed1ab_0    conda-forge
xorg-kbproto              1.0.7             h7f98852_1002    conda-forge
xorg-libice               1.0.10               h7f98852_0    conda-forge
xorg-libsm                1.2.3             hd9c2040_1000    conda-forge
xorg-libx11               1.8.4                h0b41bf4_0    conda-forge
xorg-libxau               1.0.9                h7f98852_0    conda-forge
xorg-libxdmcp             1.1.3                h7f98852_0    conda-forge
xorg-libxext              1.3.4                h0b41bf4_2    conda-forge
xorg-libxrender           0.9.10            h7f98852_1003    conda-forge
xorg-libxt                1.2.1                h7f98852_2    conda-forge
xorg-renderproto          0.11.1            h7f98852_1002    conda-forge
xorg-xextproto            7.3.0             h0b41bf4_1003    conda-forge
xorg-xproto               7.0.31            h7f98852_1007    conda-forge
xtb                       6.5.1                h03160e7_1    conda-forge
xtb-python                22.1             py39h72bdee0_0    conda-forge
xz                        5.2.6                h166bdaf_0    conda-forge
yaml                      0.2.5                h7f98852_2    conda-forge
zeromq                    4.3.4                h9c3ff4c_1    conda-forge
zipp                      3.15.0             pyhd8ed1ab_0    conda-forge
zlib                      1.2.13               h166bdaf_4    conda-forge
zlib-ng                   2.0.7                h0b41bf4_0    conda-forge
zstd                      1.5.2                h3eb15da_6    conda-forge
xiki-tempula commented 1 year ago

Ok, after a good seven hours, it tells me that

 {"type": "RuntimeError", "message": "ConvergenceFailure: The optimization failed to converge.\nNone", "traceback": "Traceback (most recent call last):\n  File                                                                
 \"/home/ubuntu/miniconda3/envs/bespokefit-xtb/lib/python3.9/site-packages/celery/app/trace.py\", line 451, in trace_task\n    R = retval = fun(*args, **kwargs)\n  File                                                       
 \"/home/ubuntu/miniconda3/envs/bespokefit-xtb/lib/python3.9/site-packages/celery/app/trace.py\", line 734, in __protected_call__\n    return self.run(*args, **kwargs)\n  File                                                
 \"/home/ubuntu/miniconda3/envs/bespokefit-xtb/lib/python3.9/site-packages/openff/bespokefit/executor/services/optimizer/worker.py\", line 66, in optimize\n    raise (\nRuntimeError: ConvergenceFailure: The optimization    
 failed to converge.\nNone\n"}