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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

bespokefit faild to start on CentOs server #253

Open yongfengye opened 1 year ago

yongfengye commented 1 year ago

Description

I installed openff-bespokefit, xtb-python and ambertools on our school HPC (I am from Shanghai Jiaotong University). But it was stuck in "lauching the bespoke executor" when I run the command that you give in the mannual:

openff-bespoke executor run --smiles             "CC(=O)NC1=CC=C(C=C1)O" \
                                                --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

But I successfully got the final output force field file on another ubuntu server and Mac PC used for testing. I reinstalled and tested many times on the HPC but still failed. I will much appreciate for your help.

Software versions

LSB Version: :core-4.1-amd64:core-4.1-noarch Distributor ID: CentOS Description: CentOS Linux release 8.3.2011 Release: 8.3.2011 Codename: n/a

Output of conda list

Please place the output of `conda list` here
```
_libgcc_mutex             0.1                 conda_forge    conda-forge
_openmp_mutex             4.5                       2_gnu    conda-forge
amberlite                 22.0                     pypi_0    pypi
ambertools                22.4            py310h50827f7_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               3.0.6              pyhd8ed1ab_0    conda-forge
argon2-cffi               21.3.0             pyhd8ed1ab_0    conda-forge
argon2-cffi-bindings      21.2.0          py310h5764c6d_3    conda-forge
arpack                    3.7.0                hdefa2d7_2    conda-forge
arrow-cpp                 11.0.0          ha770c72_14_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               hf365957_1    conda-forge
aws-c-cal                 0.5.21               h48707d8_2    conda-forge
aws-c-common              0.8.14               h0b41bf4_0    conda-forge
aws-c-compression         0.2.16               h03acc5a_5    conda-forge
aws-c-event-stream        0.2.20               h00877a2_4    conda-forge
aws-c-http                0.7.6                hf342b9f_0    conda-forge
aws-c-io                  0.13.19              h5b20300_3    conda-forge
aws-c-mqtt                0.8.6               hc4349f7_12    conda-forge
aws-c-s3                  0.2.7                h909e904_1    conda-forge
aws-c-sdkutils            0.1.8                h03acc5a_0    conda-forge
aws-checksums             0.1.14               h03acc5a_5    conda-forge
aws-crt-cpp               0.19.8              hf7fbfca_12    conda-forge
aws-sdk-cpp               1.10.57              h17c43bd_8    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         py310h5764c6d_3    conda-forge
bleach                    6.0.0              pyhd8ed1ab_0    conda-forge
blosc                     1.21.3               hafa529b_0    conda-forge
boltons                   23.0.0             pyhd8ed1ab_0    conda-forge
boost                     1.78.0          py310hc4a4660_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           py310h5764c6d_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          py310h255011f_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
conda                     23.3.1          py310hff52083_0    conda-forge
conda-package-handling    2.0.2              pyh38be061_0    conda-forge
conda-package-streaming   0.7.0              pyhd8ed1ab_1    conda-forge
contourpy                 1.0.7           py310hdf3cbec_0    conda-forge
cryptography              40.0.2          py310h34c0648_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         py310heca2aa9_0    conda-forge
debugpy                   1.6.7           py310heca2aa9_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
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
fmt                       9.1.0                h924138e_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          py310h1fa729e_0    conda-forge
forcebalance              1.9.5           py310h5a539fb_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           py310heca2aa9_0    conda-forge
h11                       0.14.0             pyhd8ed1ab_0    conda-forge
h2                        4.1.0              pyhd8ed1ab_0    conda-forge
h5py                      3.8.0           nompi_py310ha66b2ad_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_metadata        6.6.0                hd8ed1ab_0    conda-forge
importlib_resources       5.12.0             pyhd8ed1ab_0    conda-forge
ipykernel                 6.22.0             pyh210e3f2_0    conda-forge
ipython                   8.12.0             pyh41d4057_0    conda-forge
ipython_genutils          0.2.0                      py_1    conda-forge
ipywidgets                7.6.5              pyhd8ed1ab_0    conda-forge
jedi                      0.18.2             pyhd8ed1ab_0    conda-forge
jinja2                    3.1.2              pyhd8ed1ab_1    conda-forge
jsonpatch                 1.32               pyhd8ed1ab_0    conda-forge
jsonpointer               2.0                        py_0    conda-forge
jsonschema                4.17.3             pyhd8ed1ab_0    conda-forge
jupyter_client            8.2.0              pyhd8ed1ab_0    conda-forge
jupyter_core              5.3.0           py310hff52083_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        3.0.7              pyhd8ed1ab_0    conda-forge
keyutils                  1.6.1                h166bdaf_0    conda-forge
kiwisolver                1.4.4           py310hbf28c38_1    conda-forge
kombu                     5.2.4           py310hff52083_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
libarchive                3.6.2                h3d51595_0    conda-forge
libarrow                  11.0.0          h93537a5_14_cpu    conda-forge
libblas                   3.9.0           16_linux64_openblas    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_openblas    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                  2.1.10               h28343ad_4    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           2.8.0                h0bc5f78_1    conda-forge
libgrpc                   1.52.1               hcf146ea_1    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_openblas    conda-forge
libmamba                  1.4.2                hcea66bb_0    conda-forge
libmambapy                1.4.2           py310h1428755_0    conda-forge
libnetcdf                 4.9.1           nompi_hf3f8848_103    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
libopenblas               0.3.21          pthreads_h78a6416_3    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
libsolv                   0.7.23               h3eb15da_0    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               h5e4af38_0    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           py310hbdc0903_0    conda-forge
lz4-c                     1.9.4                hcb278e6_0    conda-forge
lzo                       2.10              h516909a_1000    conda-forge
mamba                     1.4.2           py310h51d5547_0    conda-forge
markdown-it-py            2.2.0              pyhd8ed1ab_0    conda-forge
markupsafe                2.1.2           py310h1fa729e_0    conda-forge
matplotlib-base           3.7.1           py310he60537e_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           py310h902c554_4    conda-forge
mdurl                     0.1.0              pyhd8ed1ab_0    conda-forge
mistune                   2.0.5              pyhd8ed1ab_0    conda-forge
mmpbsa-py                 16.0                     pypi_0    pypi
msgpack-python            1.0.5           py310hdf3cbec_0    conda-forge
munkres                   1.1.4              pyh9f0ad1d_0    conda-forge
nbclassic                 0.5.5              pyhb4ecaf3_1    conda-forge
nbclient                  0.7.3              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_h6fc414f_104    conda-forge
networkx                  3.1                pyhd8ed1ab_0    conda-forge
nglview                   3.0.3              pyh8a188c0_0    conda-forge
nomkl                     1.0                  h5ca1d4c_0    conda-forge
notebook                  6.5.4              pyha770c72_0    conda-forge
notebook-shim             0.2.2              pyhd8ed1ab_0    conda-forge
numexpr                   2.8.4           py310h690d005_100    conda-forge
numpy                     1.24.3          py310ha4c1d20_0    conda-forge
ocl-icd                   2.3.1                h7f98852_0    conda-forge
ocl-icd-system            1.0.0                         1    conda-forge
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        0.3.1              pyhd8ed1ab_1    conda-forge
openff-interchange-base   0.3.1              pyhd8ed1ab_1    conda-forge
openff-models             0.0.4              pyh1a96a4e_0    conda-forge
openff-qcsubmit           0.4.1              pyhd8ed1ab_0    conda-forge
openff-toolkit            0.12.1             pyhd8ed1ab_0    conda-forge
openff-toolkit-base       0.12.1             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           py310h5728c26_0    conda-forge
openssl                   3.1.0                hd590300_1    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                    2.0.0           py310h9b08913_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                    3.4.4           py310heca2aa9_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           py310h065c6d2_0    conda-forge
pint                      0.20.1             pyhd8ed1ab_0    conda-forge
pip                       23.1.1             pyhd8ed1ab_0    conda-forge
pixman                    0.40.0               h36c2ea0_0    conda-forge
pkgutil-resolve-name      1.3.10             pyhd8ed1ab_0    conda-forge
platformdirs              3.2.0              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           py310h1fa729e_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                   11.0.0          py310h633f555_14_cpu    conda-forge
pybind11-abi              4                    hd8ed1ab_3    conda-forge
pycairo                   1.23.0          py310hb8a676c_0    conda-forge
pycosat                   0.6.4           py310h5764c6d_1    conda-forge
pycparser                 2.21               pyhd8ed1ab_0    conda-forge
pydantic                  1.10.7          py310h1fa729e_0    conda-forge
pyedr                     0.7.1              pyhd8ed1ab_0    conda-forge
pygments                  2.15.1             pyhd8ed1ab_0    conda-forge
pymbar                    3.1.1           py310hde88566_2    conda-forge
pyopenssl                 23.1.1             pyhd8ed1ab_0    conda-forge
pyparsing                 3.0.9              pyhd8ed1ab_0    conda-forge
pyrsistent                0.19.3          py310h1fa729e_0    conda-forge
pysocks                   1.7.1              pyha2e5f31_6    conda-forge
pytables                  3.8.0           py310hde6a235_1    conda-forge
python                    3.10.10         he550d4f_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                3.10                    3_cp310    conda-forge
pytraj                    2.0.6                    pypi_0    pypi
pytz                      2023.3             pyhd8ed1ab_0    conda-forge
pyyaml                    6.0             py310h5764c6d_5    conda-forge
pyzmq                     25.0.2          py310h059b190_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                     2022.09.5       py310h7988725_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                     2023.3.23       py310h1fa729e_0    conda-forge
reportlab                 3.6.12          py310h46e8714_2    conda-forge
reproc                    14.2.4               h0b41bf4_0    conda-forge
reproc-cpp                14.2.4               hcb278e6_0    conda-forge
requests                  2.28.2             pyhd8ed1ab_1    conda-forge
rfc3339-validator         0.1.4              pyhd8ed1ab_0    conda-forge
rfc3986-validator         0.1.1              pyh9f0ad1d_0    conda-forge
rich                      13.3.4             pyhd8ed1ab_0    conda-forge
ruamel.yaml               0.17.21         py310h1fa729e_3    conda-forge
ruamel.yaml.clib          0.2.7           py310h1fa729e_1    conda-forge
s2n                       1.3.41               h3358134_0    conda-forge
sander                    22.0                     pypi_0    pypi
scipy                     1.10.1          py310h8deb116_0    conda-forge
send2trash                1.8.0              pyhd8ed1ab_0    conda-forge
setuptools                67.7.1             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                2.0.10          py310h2372a71_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
toolz                     0.12.0             pyhd8ed1ab_0    conda-forge
tornado                   6.3             py310h1fa729e_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_1    conda-forge
unicodedata2              15.0.0          py310h5764c6d_0    conda-forge
urllib3                   1.26.15            pyhd8ed1ab_0    conda-forge
uvicorn                   0.21.1          py310hff52083_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        3.5.2           py310hff52083_1    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            py310h1fa729e_0    conda-forge
xz                        5.2.6                h166bdaf_0    conda-forge
yaml                      0.2.5                h7f98852_2    conda-forge
yaml-cpp                  0.7.0                h27087fc_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
zstandard                 0.19.0          py310hdeb6495_1    conda-forge
zstd                      1.5.2                h3eb15da_6    conda-forge
```
yongfengye commented 1 year ago

It returned an error when I shutdown the Mainprocess

  File "/dssg/home/acct-ins-hl/ins-hl/.conda/envs/bespokefit/lib/python3.10/site-packages/openff/bespokefit/executor/services/gateway.py", line 99, in wait_for_gateway
    ping.raise_for_status()
  File "/dssg/home/acct-ins-hl/ins-hl/.conda/envs/bespokefit/lib/python3.10/site-packages/requests/models.py", line 1021, in raise_for_status
    raise HTTPError(http_error_msg, response=self)
requests.exceptions.HTTPError: 503 Server Error: Service Unavailable for url: http://127.0.0.1:8000/api/v1
yongfengye commented 1 year ago

Another error occurred when I terminated the command "openff-bespoke executor launch"

Error

bespoke-executor None
⠇ launching the bespoke executor^C
worker: Hitting Ctrl+C again will terminate all running tasks!
worker: Hitting Ctrl+C again will terminate all running tasks!

worker: Warm shutdown (MainProcess)

worker: Warm shutdown (MainProcess)

worker: Hitting Ctrl+C again will terminate all running tasks!

worker: Warm shutdown (MainProcess)
bespoke-executor None
bespoke-executor gateway.log








































Traceback (most recent call last):
  File "/dssg/home/acct-ins-hl/ins-hl/.conda/envs/bespokefit/bin/openff-bespoke", line 10, in 
    sys.exit(cli())
  File "/dssg/home/acct-ins-hl/ins-hl/.conda/envs/bespokefit/lib/python3.10/site-packages/click/core.py", line 1130, in __call__
    return self.main(*args, **kwargs)
  File "/dssg/home/acct-ins-hl/ins-hl/.conda/envs/bespokefit/lib/python3.10/site-packages/click/core.py", line 1055, in main
    rv = self.invoke(ctx)
  File "/dssg/home/acct-ins-hl/ins-hl/.conda/envs/bespokefit/lib/python3.10/site-packages/click/core.py", line 1657, in invoke
    return _process_result(sub_ctx.command.invoke(sub_ctx))
  File "/dssg/home/acct-ins-hl/ins-hl/.conda/envs/bespokefit/lib/python3.10/site-packages/click/core.py", line 1657, in invoke
    return _process_result(sub_ctx.command.invoke(sub_ctx))
  File "/dssg/home/acct-ins-hl/ins-hl/.conda/envs/bespokefit/lib/python3.10/site-packages/click/core.py", line 1404, in invoke
    return ctx.invoke(self.callback, **ctx.params)
  File "/dssg/home/acct-ins-hl/ins-hl/.conda/envs/bespokefit/lib/python3.10/site-packages/click/core.py", line 760, in invoke
    return __callback(*args, **kwargs)
  File "/dssg/home/acct-ins-hl/ins-hl/.conda/envs/bespokefit/lib/python3.10/site-packages/openff/bespokefit/cli/executor/launch.py", line 170, in _launch_cli
    with BespokeExecutor(
  File "/dssg/home/acct-ins-hl/ins-hl/.conda/envs/bespokefit/lib/python3.10/site-packages/openff/bespokefit/executor/executor.py", line 386, in __enter__
    self._start(asynchronous=True)
  File "/dssg/home/acct-ins-hl/ins-hl/.conda/envs/bespokefit/lib/python3.10/site-packages/openff/bespokefit/executor/executor.py", line 334, in _start
    wait_for_gateway()
  File "/dssg/home/acct-ins-hl/ins-hl/.conda/envs/bespokefit/lib/python3.10/site-packages/openff/bespokefit/executor/services/gateway.py", line 110, in wait_for_gateway
    raise RuntimeError("The gateway could not be reached.")
RuntimeError: The gateway could not be reached.
bespoke-executor gateway.log