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sulfonamides stuck at the force balance step #258

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xiki-tempula opened this issue May 3, 2023 · 1 comment
Open

sulfonamides stuck at the force balance step #258

xiki-tempula opened this issue May 3, 2023 · 1 comment

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@xiki-tempula
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xiki-tempula commented May 3, 2023 •
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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

  • Which operating system and version are you using? Linux

  • How did you install BespokeFit? Conda

  • What is the output of running conda list?

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
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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"}

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