Unrecognized Pair Style ERROR with conda forge installation

[kimiaGF]

I am working on MacOS and installed deepmd-kit via the conda-forge channel with the following:

conda create -n deepmd deepmd-kit lammps -c conda-forge

Everything installs fine, however when running a lammps script, the lmp_serial command does not recognize the deepmd pair style. How can I fix this?

UPDATE:

Tried the command given in the documentation again after deleting the deepmd env generated from the above command:
conda create -n deepmd deepmd-kit=*=*gpu libdeepmd=*=*gpu lammps cudatoolkit=11.6 horovod -c https://conda.deepmodeling.com -c defaults

but since I am working on MacOS, it cannot find the packages in the deepmodeling channel. I have looked through the conda-forge channel for a version of lammps that supports the deepmd pair style, but did not find anything.

I have also attempted to use the Docker method, but it is unfamiliar to me and extremely large so my computer slows down significantly when I try to use it.

UPDATE:

Attempted pip installation and received the following error:

ERROR: Could not find a version that satisfies the requirement deepmd-kit[gpu,lmp] (from versions: 1.0.0, 1.0.1, 1.0.2, 1.1.0, 1.1.1, 1.1.2, 1.1.3, 1.1.4, 1.1.5, 1.2.0, 1.2.1, 1.2.2, 1.2.3, 1.2.4, 1.3.0, 1.3.1, 1.3.2, 1.3.3, 2.0.0a0, 2.0.0b0, 2.0.0b1, 2.0.0b2, 2.0.0b3, 2.0.0b4, 2.0.0, 2.0.1, 2.0.2, 2.0.3, 2.1.0, 2.1.1, 2.1.2, 2.1.3, 2.1.4, 2.1.5, 2.2.0b0)
ERROR: No matching distribution found for deepmd-kit[gpu,lmp]

Please help, my entire workflow is halted since we do not have access to our campus linux-based supercomputer. I have to run everything on my MacOS machine locally and none of my LAMMPS simulations will run with the deepmd pair style.

[njzjz]

You can use lmp_mpi instead.

[kimiaGF]

output of conda list in base:

# packages in environment at /Users/kimiaghaffari/opt/anaconda3/envs/deepmd:
#
# Name                    Version                   Build  Channel
absl-py                   1.3.0              pyhd8ed1ab_0    conda-forge
aiohttp                   3.8.3           py310h90acd4f_1    conda-forge
aiosignal                 1.3.1              pyhd8ed1ab_0    conda-forge
appdirs                   1.4.4              pyh9f0ad1d_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
backrefs                  5.2                pyhd8ed1ab_2    conda-forge
blinker                   1.5                pyhd8ed1ab_0    conda-forge
bracex                    2.2.1              pyhd8ed1ab_0    conda-forge
brotlipy                  0.7.0           py310h90acd4f_1005    conda-forge
bzip2                     1.0.8                h0d85af4_4    conda-forge
c-ares                    1.18.1               h0d85af4_0    conda-forge
ca-certificates           2022.12.7            h033912b_0    conda-forge
cached-property           1.5.2                hd8ed1ab_1    conda-forge
cached_property           1.5.2              pyha770c72_1    conda-forge
cachetools                5.2.0              pyhd8ed1ab_0    conda-forge
certifi                   2022.12.7          pyhd8ed1ab_0    conda-forge
cffi                      1.15.1          py310ha78151a_3    conda-forge
charset-normalizer        2.1.1              pyhd8ed1ab_0    conda-forge
click                     8.1.3           unix_pyhd8ed1ab_2    conda-forge
cryptography              39.0.0          py310h23bb4e6_0    conda-forge
curl                      7.87.0               haf73cf8_0    conda-forge
dargs                     0.3.4              pyhd8ed1ab_0    conda-forge
deepmd-kit                2.1.5           cpu_py310h21f73b4_0    conda-forge
fftw                      3.3.10          nompi_h4fa670e_106    conda-forge
flatbuffers               2.0.8                hf0c8a7f_1    conda-forge
frozenlist                1.3.3           py310h90acd4f_0    conda-forge
gast                      0.4.0              pyh9f0ad1d_0    conda-forge
gawk                      5.1.0                h8a989fb_0    conda-forge
gettext                   0.21.1               h8a4c099_0    conda-forge
giflib                    5.2.1                hbcb3906_2    conda-forge
google-auth               2.15.0             pyh1a96a4e_0    conda-forge
google-auth-oauthlib      0.4.6              pyhd8ed1ab_0    conda-forge
google-pasta              0.2.0              pyh8c360ce_0    conda-forge
grpc-cpp                  1.47.1               h834a566_7    conda-forge
grpcio                    1.47.1          py310hfe39de7_7    conda-forge
gsl                       2.7                  h93259b0_0    conda-forge
h5py                      3.7.0           nompi_py310h5555e59_102    conda-forge
hdf4                      4.2.15               h7aa5921_5    conda-forge
hdf5                      1.12.2          nompi_h70e9adf_101    conda-forge
icu                       70.1                 h96cf925_0    conda-forge
idna                      3.4                pyhd8ed1ab_0    conda-forge
importlib-metadata        6.0.0              pyha770c72_0    conda-forge
jpeg                      9e                   hac89ed1_2    conda-forge
keras                     2.10.0          py310hecd8cb5_0  
keras-preprocessing       1.1.2              pyhd8ed1ab_0    conda-forge
kim-api                   2.3.0                h32d3758_0    conda-forge
krb5                      1.20.1               h0165f36_0    conda-forge
lammps                    2022.06.23      py310hd2bfa26_mpich_5    conda-forge
libabseil                 20220623.0      cxx17_h844d122_6    conda-forge
libaec                    1.0.6                he49afe7_0    conda-forge
libblas                   3.9.0           16_osx64_openblas    conda-forge
libcblas                  3.9.0           16_osx64_openblas    conda-forge
libcurl                   7.87.0               haf73cf8_0    conda-forge
libcxx                    14.0.6               hccf4f1f_0    conda-forge
libedit                   3.1.20191231         h0678c8f_2    conda-forge
libev                     4.33                 haf1e3a3_1    conda-forge
libffi                    3.4.2                h0d85af4_5    conda-forge
libgfortran               5.0.0           11_3_0_h97931a8_27    conda-forge
libgfortran5              11.3.0              h082f757_27    conda-forge
libiconv                  1.17                 hac89ed1_0    conda-forge
libidn2                   2.3.4                hb7f2c08_0    conda-forge
liblapack                 3.9.0           16_osx64_openblas    conda-forge
libnetcdf                 4.8.1           nompi_hc61b76e_106    conda-forge
libnghttp2                1.51.0               h0dd9d14_0    conda-forge
libopenblas               0.3.21          openmp_h429af6e_3    conda-forge
libpng                    1.6.39               ha978bb4_0    conda-forge
libprotobuf               3.21.12              hbc0c0cd_0    conda-forge
libsqlite                 3.40.0               ha978bb4_0    conda-forge
libssh2                   1.10.0               h7535e13_3    conda-forge
libtensorflow_cc          2.10.0           cpu_h184dcb9_0    conda-forge
libunistring              0.9.10               h0d85af4_0    conda-forge
libxml2                   2.10.3               hb9e07b5_0    conda-forge
libzip                    1.9.2                h3ad4413_1    conda-forge
libzlib                   1.2.13               hfd90126_4    conda-forge
llvm-openmp               15.0.6               h61d9ccf_0    conda-forge
markdown                  3.4.1              pyhd8ed1ab_0    conda-forge
markupsafe                2.1.1           py310h90acd4f_2    conda-forge
mpi                       1.0                       mpich    conda-forge
mpich                     4.0.3              hd33e60e_100    conda-forge
multidict                 6.0.4           py310h90acd4f_0    conda-forge
ncurses                   6.3                  h96cf925_1    conda-forge
numpy                     1.24.1          py310h1b7c290_0    conda-forge
oauthlib                  3.2.2              pyhd8ed1ab_0    conda-forge
openssl                   1.1.1s               hfd90126_1    conda-forge
opt_einsum                3.3.0              pyhd8ed1ab_1    conda-forge
packaging                 22.0               pyhd8ed1ab_0    conda-forge
pip                       22.3.1             pyhd8ed1ab_0    conda-forge
pkg-config                0.29.2            ha3d46e9_1008    conda-forge
plumed                    2.8.1           nompi_h514ca54_100    conda-forge
pooch                     1.6.0              pyhd8ed1ab_0    conda-forge
protobuf                  4.21.12         py310h7a76584_0    conda-forge
pyasn1                    0.4.8                      py_0    conda-forge
pyasn1-modules            0.2.7                      py_0    conda-forge
pycparser                 2.21               pyhd8ed1ab_0    conda-forge
pyjwt                     2.6.0              pyhd8ed1ab_0    conda-forge
pyopenssl                 23.0.0             pyhd8ed1ab_0    conda-forge
pysocks                   1.7.1              pyha2e5f31_6    conda-forge
python                    3.10.8          h4150a38_0_cpython    conda-forge
python-flatbuffers        22.12.6            pyhd8ed1ab_0    conda-forge
python-hostlist           1.21               pyh9f0ad1d_0    conda-forge
python_abi                3.10                    3_cp310    conda-forge
pyu2f                     0.1.5              pyhd8ed1ab_0    conda-forge
pyyaml                    6.0             py310h90acd4f_5    conda-forge
re2                       2022.06.01           hb486fe8_1    conda-forge
readline                  8.1.2                h3899abd_0    conda-forge
requests                  2.28.1             pyhd8ed1ab_1    conda-forge
requests-oauthlib         1.3.1              pyhd8ed1ab_0    conda-forge
rsa                       4.9                pyhd8ed1ab_0    conda-forge
scipy                     1.10.0          py310h240c617_0    conda-forge
setuptools                65.6.3             pyhd8ed1ab_0    conda-forge
six                       1.16.0             pyh6c4a22f_0    conda-forge
snappy                    1.1.9                h225ccf5_2    conda-forge
tensorboard               2.10.0          py310hecd8cb5_0  
tensorboard-data-server   0.6.1           py310h23bb4e6_4    conda-forge
tensorboard-plugin-wit    1.8.1              pyhd8ed1ab_0    conda-forge
tensorflow                2.10.0          cpu_py310h22f808f_0    conda-forge
tensorflow-base           2.10.0          cpu_py310h23d3fc9_0    conda-forge
tensorflow-estimator      2.10.0          cpu_py310h8b1985b_0    conda-forge
termcolor                 2.2.0              pyhd8ed1ab_0    conda-forge
tk                        8.6.12               h5dbffcc_0    conda-forge
typing-extensions         4.4.0                hd8ed1ab_0    conda-forge
typing_extensions         4.4.0              pyha770c72_0    conda-forge
tzdata                    2022g                h191b570_0    conda-forge
urllib3                   1.26.13            pyhd8ed1ab_0    conda-forge
voro                      0.4.6                h4dcc89e_0    conda-forge
wcmatch                   8.3                pyhd8ed1ab_0    conda-forge
werkzeug                  2.2.2              pyhd8ed1ab_0    conda-forge
wget                      1.20.3               h52ee1ee_1    conda-forge
wheel                     0.38.4             pyhd8ed1ab_0    conda-forge
wrapt                     1.14.1          py310h90acd4f_1    conda-forge
xz                        5.2.6                h775f41a_0    conda-forge
yaml                      0.2.5                h0d85af4_2    conda-forge
yarl                      1.8.2           py310h90acd4f_0    conda-forge
zipp                      3.11.0             pyhd8ed1ab_0    conda-forge
zlib                      1.2.13               hfd90126_4    conda-forge

[kimiaGF]

The lammps plugin has been enabled in conda-forge/deepmd-kit-feedstock#43. To verify it you can also see if there is files in $CONDA_PREFIX/lib/libdeepmd_lmp.so.

This file exists, however when I run lmp_mpi, I still get the same unrecognized pairstyle error.

[njzjz]

Does the environment variable LAMMPS_PLUGIN_PATH exist?
Instead, you can use the plugin load command.

[kimiaGF]

No that environment variable does not exist. I am trying the plugin command but I am not very familiar with it.

[njzjz]

I just realized that LAMMPS_PLUGIN_PATH was incorrectly configured for the conda-forge packages.

I am going to fix it in conda-forge/deepmd-kit-feedstock#63.