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deepmodeling / deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics
https://docs.deepmodeling.com/projects/deepmd/
GNU Lesser General Public License v3.0
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[BUG] Conda (CUDA) & TF 2.7 #1362

Closed cdavro closed 2 years ago

cdavro commented 2 years ago

Offline conda installation (CUDA 10.1 or 11.3) have many conflicts (since the change from TF 2.5 (pkgs/main) to TF 2.7 (deepmodeling)). Same for online ones.

Linux RHEL 8.2 (x64 intel) Conda 4.11.0

Deepmd-kit version: 2.0.3 Installation way: 1. Offline packages gpu cuda 10.1 or 11.3:

Found conflicts! Looking for incompatible packages.
This can take several minutes.  Press CTRL-C to abort.
failed
UnsatisfiableError: The following specifications were found to be incompatible with each other:
Output in format: Requested package -> Available versions

2. conda create -n deepmd_2.0.3 deepmd-kit==gpu libdeepmd==gpu lammps-dp cudatoolkit=10.1 horovod -c https://conda.deepmodeling.org or conda create -n deepmd_2.0.3 deepmd-kit==gpu libdeepmd==gpu lammps-dp cudatoolkit=11.3 horovod -c https://conda.deepmodeling.org

Same error when using channel_priority: strict. Works when set to flexible but install TF 2.5 (base from deepmodeling). (channels in .condarc are only defaults)

Any CPU (offline or online) works flawlessly and install TF 2.7 from deepmodeling.

Old v2.0.3 offline (https://github.com/deepmd-kit-recipes/installer/releases) and not V2.0.3-1 workds (but install TF 2.5)

conda create -n test cudatoolkit==10.1.243=h6bb024c_0 works conda create -n test tensorflow==2.7.0=cuda101py39h3452394_0 -c https://conda.deepmodeling.org => no All seems to boil down to this:

  - feature:/linux-64::__glibc==2.28=0
  - feature:|@/linux-64::__glibc==2.28=0
  - tensorflow==2.7.0=cuda101py39h3452394_0 -> __cuda
  - tensorflow==2.7.0=cuda101py39h3452394_0 -> libgcc-ng[version='>=7.5.0'] -> __glibc[version='>=2.17']

It seems very strange.

njzjz commented 2 years ago

This means conda failed to find either your glibc or CUDA driver. To override them, refer https://docs.conda.io/projects/conda/en/latest/user-guide/tasks/manage-virtual.html#overriding-detected-packages. But note that you still need them during runtime.

cdavro commented 2 years ago

Ok thank you.

1. It was the cuda missing, the export CONDA_OVERRIDE_CUDA methods worked. (I am installing connected to a login node and not a gpu node). No problem with glibc as the 2.28 is installed. I can now do the offline package with success.

List (expand) # Name Version Build Channel _libgcc_mutex 0.1 main _openmp_mutex 4.5 1_gnu abseil-cpp 20210324.2 h2531618_0 absl-py 0.13.0 py39h06a4308_0 aiohttp 3.8.1 py39h7f8727e_0 aiosignal 1.2.0 pyhd3eb1b0_0 astunparse 1.6.3 py_0 async-timeout 4.0.1 pyhd3eb1b0_0 attrs 21.2.0 pyhd3eb1b0_0 backrefs 5.0.1 pyhd8ed1ab_0 deepmodeling blas 1.0 mkl blinker 1.4 py39h06a4308_0 bracex 2.1.1 pyhd8ed1ab_0 deepmodeling brotlipy 0.7.0 py39h27cfd23_1003 c-ares 1.17.1 h27cfd23_0 ca-certificates 2021.10.26 h06a4308_2 cachetools 4.2.2 pyhd3eb1b0_0 certifi 2021.10.8 py39h06a4308_0 cffi 1.14.6 py39h400218f_0 charset-normalizer 2.0.4 pyhd3eb1b0_0 click 8.0.3 pyhd3eb1b0_0 cloudpickle 2.0.0 pyhd3eb1b0_0 cryptography 3.4.8 py39hd23ed53_0 cudatoolkit 10.1.243 h6bb024c_0 cudnn 7.6.5 cuda10.1_0 dargs 0.2.6 pyh7a5ff2f_0 deepmodeling dataclasses 0.8 pyh6d0b6a4_7 deepmd-kit 2.0.3 py39_1_cuda10.1_gpu deepmodeling dpdata 0.2.3 pyhd8ed1ab_0 deepmodeling fftw 3.3.9 h27cfd23_1 frozenlist 1.2.0 py39h7f8727e_0 gast 0.4.0 pyhd3eb1b0_0 giflib 5.2.1 h7b6447c_0 google-auth 1.33.0 pyhd3eb1b0_0 google-auth-oauthlib 0.4.1 py_2 google-pasta 0.2.0 pyhd3eb1b0_0 grpcio 1.42.0 py39hce63b2e_0 gsl 2.4 h14c3975_4 h5py 3.6.0 py39ha0f2276_0 hdf5 1.10.6 hb1b8bf9_0 horovod 0.23.0 py39h185fa61_0 deepmodeling icu 68.1 h2531618_0 idna 3.2 pyhd3eb1b0_0 importlib-metadata 4.8.1 py39h06a4308_0 intel-openmp 2021.4.0 h06a4308_3561 jpeg 9d h7f8727e_0 jsoncpp 1.9.4 hff7bd54_2 keras 2.7.0 pyh7a5ff2f_0 deepmodeling keras-preprocessing 1.1.2 pyhd3eb1b0_0 krb5 1.19.2 hac12032_0 lammps-dp 2.0.2 h9954876_3 deepmodeling ld_impl_linux-64 2.35.1 h7274673_9 libcurl 7.78.0 h0b77cf5_0 libdeepmd 2.0.3 1_cuda10.1_gpu deepmodeling libedit 3.1.20210910 h7f8727e_0 libev 4.33 h7f8727e_1 libffi 3.3 he6710b0_2 libgcc-ng 9.3.0 h5101ec6_17 libgfortran-ng 7.5.0 ha8ba4b0_17 libgfortran4 7.5.0 ha8ba4b0_17 libgomp 9.3.0 h5101ec6_17 libnghttp2 1.46.0 hce63b2e_0 libopenblas 0.3.13 h4367d64_0 libpng 1.6.37 hbc83047_0 libprotobuf 3.14.0 h8c45485_0 libssh2 1.9.0 h1ba5d50_1 libstdcxx-ng 9.3.0 hd4cf53a_17 libtensorflow_cc 2.7.0 cuda101h50fd26c_0 deepmodeling markdown 3.3.4 py39h06a4308_0 mkl 2021.4.0 h06a4308_640 mkl-service 2.4.0 py39h7f8727e_0 mkl_fft 1.3.1 py39hd3c417c_0 mkl_random 1.2.2 py39h51133e4_0 monty 2021.8.17 pyhd8ed1ab_0 deepmodeling mpi 1.0 mpich mpi4py 3.1.1 py39h0a00275_0 deepmodeling mpich 3.3.2 hc856adb_0 multidict 5.1.0 py39h27cfd23_2 nccl 2.11.4.1 hfe05491_1 deepmodeling ncurses 6.3 h7f8727e_2 numpy 1.21.2 py39h20f2e39_0 numpy-base 1.21.2 py39h79a1101_0 oauthlib 3.1.1 pyhd3eb1b0_0 openssl 1.1.1l h7f8727e_0 opt_einsum 3.3.0 pyhd3eb1b0_1 pip 21.2.4 py39h06a4308_0 plumed 2.6.2 h5c0ae08_0 deepmodeling protobuf 3.14.0 py39h2531618_1 psutil 5.8.0 py39h27cfd23_1 pyasn1 0.4.8 pyhd3eb1b0_0 pyasn1-modules 0.2.8 py_0 pycparser 2.21 pyhd3eb1b0_0 pyjwt 2.1.0 py39h06a4308_0 pyopenssl 21.0.0 pyhd3eb1b0_1 pysocks 1.7.1 py39h06a4308_0 python 3.9.7 h12debd9_1 python-flatbuffers 2.0 pyhd3eb1b0_0 python-hostlist 1.21 pyh9f0ad1d_0 deepmodeling pyyaml 6.0 py39h7f8727e_1 readline 8.1 h27cfd23_0 requests 2.26.0 pyhd3eb1b0_0 requests-oauthlib 1.3.0 py_0 rsa 4.7.2 pyhd3eb1b0_1 scipy 1.7.1 py39h292c36d_2 setuptools 58.0.4 py39h06a4308_0 six 1.16.0 pyhd3eb1b0_0 snappy 1.1.8 he6710b0_0 sqlite 3.36.0 hc218d9a_0 tensorboard 2.6.0 py_1 tensorboard-data-server 0.6.0 py39hca6d32c_0 tensorboard-plugin-wit 1.6.0 py_0 tensorflow 2.7.0 cuda101py39h3452394_0 deepmodeling tensorflow-estimator 2.7.0 cuda101py39h8907134_0 deepmodeling tensorflow-io-gcs-filesystem 999999 placeholder deepmodeling termcolor 1.1.0 py39h06a4308_1 tk 8.6.11 h1ccaba5_0 typing-extensions 3.10.0.2 hd3eb1b0_0 typing_extensions 3.10.0.2 pyh06a4308_0 tzdata 2021e hda174b7_0 urllib3 1.26.7 pyhd3eb1b0_0 wcmatch 8.2 pyhd8ed1ab_0 deepmodeling werkzeug 2.0.2 pyhd3eb1b0_0 wheel 0.37.0 pyhd3eb1b0_1 wrapt 1.12.1 py39he8ac12f_1 xz 5.2.5 h7b6447c_0 yaml 0.2.5 h7b6447c_0 yarl 1.6.3 py39h27cfd23_0 zipp 3.6.0 pyhd3eb1b0_0 zlib 1.2.11 h7b6447c_3

So I assume the previous version (2.0.3 with TF2.5) there was no CUDA checks at all?

2. The online version with conda create -n deepmd deepmd-kit=*=*gpu libdeepmd=*=*gpu lammps-dp cudatoolkit=10.1 horovod -c https://conda.deepmodeling.org works but installs: deepmd-kit-2.0.3-py39_1_cuda10.1_gpu, tensorflow-2.7.0-cuda101py39h3452394_0 and libdeepmd-1.2.0-0_cuda10.1_gpu, libtensorflow_cc-2.1.0-gpu_cuda10.1_0

And if i restrict the version (2.0.3): conda create -n deepmd deepmd-kit=2.0.3=*gpu libdeepmd=2.0.3=*gpu lammps-dp=2.0.2 cudatoolkit=10.1 horovod -c https://conda.deepmodeling.org

List of conflicts (expand) Collecting package metadata (current_repodata.json): done Solving environment: failed with repodata from current_repodata.json, will retry with next repodata source. Collecting package metadata (repodata.json): done Solving environment: | Found conflicts! Looking for incompatible packages. This can take several minutes. Press CTRL-C to abort. failed UnsatisfiableError: The following specifications were found to be incompatible with each other: Output in format: Requested package -> Available versions Package python conflicts for: deepmd-kit==2.0.3[build=*gpu] -> dargs[version='>=0.2.6'] -> python[version='>=2.7,<2.8.0a0|>=3.6|>=3.6,<3.7.0a0|>=3.5,<3.6.0a0|>=3.5'] deepmd-kit==2.0.3[build=*gpu] -> python[version='>=3.7,<3.8.0a0|>=3.9,<3.10.0a0|>=3.8,<3.9.0a0'] Package libdeepmd conflicts for: libdeepmd==2.0.3[build=*gpu] lammps-dp=2.0.2 -> libdeepmd[version='>=2.0.2'] Package libopenblas conflicts for: lammps-dp=2.0.2 -> plumed[version='>=2'] -> libopenblas[version='>=0.3.10,<1.0a0|>=0.3.13,<1.0a0'] deepmd-kit==2.0.3[build=*gpu] -> numpy -> libopenblas[version='>=0.2.20,<0.2.21.0a0|>=0.3.2,<0.3.3.0a0|>=0.3.3,<1.0a0'] Package cudnn conflicts for: horovod -> tensorflow=2.7[build=cuda*] -> cudnn[version='7.*|>=7.6,<8.0a0|>=8.2,<9.0a0|8.*'] deepmd-kit==2.0.3[build=*gpu] -> tensorflow=2.7[build=cuda*] -> cudnn[version='7.*|>=7.6,<8.0a0|>=8.2,<9.0a0|8.*'] libdeepmd==2.0.3[build=*gpu] -> cudnn[version='>=7.6,<8.0a0|>=8.2,<9.0a0|>=8.2.1,<9.0a0|>=7.6.5,<8.0a0'] lammps-dp=2.0.2 -> libdeepmd[version='>=2.0.2'] -> cudnn[version='>=7.6,<8.0a0|>=8.2,<9.0a0|>=8.2.1,<9.0a0|>=7.6.5,<8.0a0'] Package sqlite conflicts for: horovod -> python[version='>=3.7,<3.8.0a0'] -> sqlite[version='>=3.24.0,<4.0a0|>=3.25.2,<4.0a0|>=3.25.3,<4.0a0|>=3.26.0,<4.0a0|>=3.27.2,<4.0a0|>=3.29.0,<4.0a0|>=3.30.1,<4.0a0|>=3.31.1,<4.0a0|>=3.33.0,<4.0a0|>=3.35.4,<4.0a0|>=3.36.0,<4.0a0|>=3.32.3,<4.0a0|>=3.30.0,<4.0a0'] deepmd-kit==2.0.3[build=*gpu] -> python[version='>=3.7,<3.8.0a0'] -> sqlite[version='>=3.24.0,<4.0a0|>=3.25.2,<4.0a0|>=3.25.3,<4.0a0|>=3.26.0,<4.0a0|>=3.27.2,<4.0a0|>=3.29.0,<4.0a0|>=3.30.1,<4.0a0|>=3.31.1,<4.0a0|>=3.33.0,<4.0a0|>=3.35.4,<4.0a0|>=3.36.0,<4.0a0|>=3.32.3,<4.0a0|>=3.30.0,<4.0a0'] libdeepmd==2.0.3[build=*gpu] -> libtensorflow_cc=2.7[build=cuda*] -> sqlite[version='>=3.36.0,<4.0a0'] Package libgcc-ng conflicts for: deepmd-kit==2.0.3[build=*gpu] -> libgcc-ng[version='>=7.5.0'] deepmd-kit==2.0.3[build=*gpu] -> cudatoolkit[version='>=11.3,<12'] -> libgcc-ng[version='>=5.4.0|>=7.2.0|>=7.3.0|>=9.3.0'] Package mpich conflicts for: libdeepmd==2.0.3[build=*gpu] -> mpich[version='>=3.3.2,<3.4.0a0'] horovod -> mpich[version='>=3.3.2,<3.4.0a0|>=3.3.2,<4.0a0'] lammps-dp=2.0.2 -> mpich[version='>=3.3.2,<3.4.0a0|>=3.3.2,<4.0a0'] horovod -> mpi4py -> mpich[version='>=3.3,<3.4.0a0'] Package cudatoolkit conflicts for: cudatoolkit=10.1 horovod -> tensorflow-base=2.5.0[build=gpu*] -> cudatoolkit[version='10.0|10.0.*|10.1.*|11.3.*|9.2|9.2.*'] libdeepmd==2.0.3[build=*gpu] -> cudatoolkit[version='10.1|10.1.*|>=11.3,<12|>=11.3.1,<11.4.0a0|>=10.1.243,<10.2.0a0'] libdeepmd==2.0.3[build=*gpu] -> cudnn[version='>=8.2,<9.0a0'] -> cudatoolkit[version='>=10.0,<10.1|>=10.1,<10.2|>=11.3,<11.4|>=9.0,<9.1|>=9.2,<9.3|>=10.2,<10.3'] horovod -> cudatoolkit[version='*|10.1|10.1.*|>=11.3,<12|>=11.3.1,<11.4.0a0*|>=10.1.243,<10.2.0a0*'] lammps-dp=2.0.2 -> libdeepmd[version='>=2.0.2'] -> cudatoolkit[version='10.1|10.1.*|>=11.3,<12|>=11.3.1,<11.4.0a0|>=10.1.243,<10.2.0a0'] Package libstdcxx-ng conflicts for: deepmd-kit==2.0.3[build=*gpu] -> libstdcxx-ng[version='>=7.5.0'] deepmd-kit==2.0.3[build=*gpu] -> cudatoolkit[version='>=11.3,<12'] -> libstdcxx-ng[version='>=5.4.0|>=7.2.0|>=7.3.0|>=9.3.0'] Package h5py conflicts for: deepmd-kit==2.0.3[build=*gpu] -> h5py deepmd-kit==2.0.3[build=*gpu] -> tensorflow=2.7[build=cuda*] -> h5py[version='>=2.9.0|>=3.1.0'] Package yaml conflicts for: deepmd-kit==2.0.3[build=*gpu] -> pyyaml -> yaml[version='>=0.1.7,<0.2.0a0|>=0.2.5,<0.3.0a0'] horovod -> pyyaml -> yaml[version='>=0.1.7,<0.2.0a0|>=0.2.5,<0.3.0a0'] Package numpy conflicts for: deepmd-kit==2.0.3[build=*gpu] -> numpy deepmd-kit==2.0.3[build=*gpu] -> h5py -> numpy[version='>=1.11.3,<2.0a0|>=1.14.6,<2.0a0|>=1.16.6,<2.0a0|>=1.15.1,<2.0a0|>=1.9.3,<2.0a0|>=1.20.3,<2.0a0|>=1.20'] Package scipy conflicts for: deepmd-kit==2.0.3[build=*gpu] -> tensorflow-base=2.5.0[build=gpu*] -> scipy[version='>=1.6.2'] deepmd-kit==2.0.3[build=*gpu] -> scipyThe following specifications were found to be incompatible with your system: - feature:/linux-64::__cuda==11.4=0 - feature:/linux-64::__glibc==2.28=0 - feature:|@/linux-64::__cuda==11.4=0 - feature:|@/linux-64::__glibc==2.28=0 - horovod -> __cuda - horovod -> __glibc[version='>=2.17'] - lammps-dp=2.0.2 -> libdeepmd[version='>=2.0.2'] -> __glibc[version='>=2.17'] - libdeepmd==2.0.3[build=*gpu] -> __glibc[version='>=2.17'] - libdeepmd==2.0.3[build=*gpu] -> libtensorflow_cc=2.7[build=cuda*] -> __cuda Your installed version is: 2.28 Note that strict channel priority may have removed packages required for satisfiability.

Here is my conda info, glib is present and detected, and for cuda either on a gpu node (present + detected) or with $CONDA_OVERRIDE_CUDA (just 'detected'), same conflicts.

List (expand) active environment : None shell level : 0 user config file : /linkhome/rech/gennsp01/ucf13sj/.condarc populated config files : /linkhome/rech/gennsp01/ucf13sj/.condarc conda version : 4.11.0 conda-build version : not installed python version : 3.8.12.final.0 virtual packages : __cuda=11.4=0 __linux=4.18.0=0 __glibc=2.28=0 __unix=0=0 __archspec=1=x86_64 base environment : /gpfsdswork/projects/rech/nvs/ucf13sj/programs/miniconda3 (writable) conda av data dir : /gpfsdswork/projects/rech/nvs/ucf13sj/programs/miniconda3/etc/conda conda av metadata url : None channel URLs : https://repo.anaconda.com/pkgs/main/linux-64 https://repo.anaconda.com/pkgs/main/noarch https://repo.anaconda.com/pkgs/r/linux-64 https://repo.anaconda.com/pkgs/r/noarch package cache : /gpfsdswork/projects/rech/nvs/ucf13sj/programs/miniconda3/pkgs /linkhome/rech/gennsp01/ucf13sj/.conda/pkgs envs directories : /gpfsdswork/projects/rech/nvs/ucf13sj/programs/miniconda3/envs /linkhome/rech/gennsp01/ucf13sj/.conda/envs platform : linux-64 user-agent : conda/4.11.0 requests/2.26.0 CPython/3.8.12 Linux/4.18.0-193.70.1.el8_2.x86_64 rhel/8.2 glibc/2.28 UID:GID : 301528:300671 netrc file : None offline mode : False

Is there someting I totaly missed?

Yi-FanLi commented 2 years ago

The following is my errors:

(/scratch/gpfs/yifanl/usr/licensed/anaconda3/2020.7/dpdev3) [yifanl@tigercpu /scratch/gpfs/yifanl/Softwares/deepmd-kit/deepmd-kit-Dec21v1]$conda install -c deepmodeling libtensorflow_cc==cuda11 Collecting package metadata (current_repodata.json): done Solving environment: failed with initial frozen solve. Retrying with flexible solve. Solving environment: failed with repodata from current_repodata.json, will retry with next repodata source. Collecting package metadata (repodata.json): done Solving environment: failed with initial frozen solve. Retrying with flexible solve. Solving environment: / Found conflicts! Looking for incompatible packages. This can take several minutes. Press CTRL-C to abort. failed

ResolvePackageNotFound:

njzjz commented 2 years ago

@cdavro I cannot reproduce your conflict. Here's my output:

conda create -n deepmd_tst deepmd-kit=*=*gpu libdeepmd=*=*gpu lammps-dp cudatoolkit=10.1 horovod -c https://conda.deepmodeling.org --dry-run
Collecting package metadata (current_repodata.json): done Solving environment: failed with repodata from current_repodata.json, will retry with next repodata source. Collecting package metadata (repodata.json): done Solving environment: done ==> WARNING: A newer version of conda exists. <== current version: 4.10.3 latest version: 4.11.0 Please update conda by running $ conda update -n base -c defaults conda ## Package Plan ## environment location: /home/jz748/anaconda3/envs/deepmd_tst added / updated specs: - cudatoolkit=10.1 - deepmd-kit[build=*gpu] - horovod - lammps-dp - libdeepmd[build=*gpu] The following packages will be downloaded: package | build ---------------------------|----------------- backrefs-5.0.1 | pyhd8ed1ab_0 195 KB https://conda.deepmodeling.org bracex-2.1.1 | pyhd8ed1ab_0 12 KB https://conda.deepmodeling.org cloudpickle-2.0.0 | pyhd3eb1b0_0 32 KB dargs-0.2.6 | pyh7a5ff2f_0 15 KB https://conda.deepmodeling.org deepmd-kit-2.0.3 |py39_1_cuda10.1_gpu 1.4 MB https://conda.deepmodeling.org horovod-0.23.0 | py39h185fa61_0 12.7 MB https://conda.deepmodeling.org importlib-metadata-4.8.2 | py39h06a4308_0 39 KB keras-2.7.0 | pyh7a5ff2f_0 842 KB https://conda.deepmodeling.org lammps-dp-2.0.2 | h9954876_3 18.5 MB https://conda.deepmodeling.org libcurl-7.80.0 | h0b77cf5_0 339 KB libdeepmd-2.0.3 | 1_cuda10.1_gpu 1.8 MB https://conda.deepmodeling.org libtensorflow_cc-2.7.0 |cuda101h50fd26c_0 286.6 MB https://conda.deepmodeling.org mpi-1.0 | mpich 13 KB mpi4py-3.1.1 | py39h0a00275_0 620 KB https://conda.deepmodeling.org nccl-2.11.4.1 | hfe05491_1 92.8 MB https://conda.deepmodeling.org plumed-2.7.0 | h15b89f4_0 3.6 MB https://conda.deepmodeling.org psutil-5.8.0 | py39h27cfd23_1 332 KB python-hostlist-1.21 | pyh9f0ad1d_0 38 KB https://conda.deepmodeling.org pyyaml-6.0 | py39h7f8727e_1 173 KB tensorflow-2.7.0 |cuda101py39h3452394_0 306.0 MB https://conda.deepmodeling.org tensorflow-estimator-2.7.0 |cuda101py39h8907134_0 650 KB https://conda.deepmodeling.org tensorflow-io-gcs-filesystem-999999| placeholder 5 KB https://conda.deepmodeling.org wcmatch-8.2 | pyhd8ed1ab_0 33 KB https://conda.deepmodeling.org zlib-1.2.11 | h7f8727e_4 108 KB ------------------------------------------------------------ Total: 726.8 MB The following NEW packages will be INSTALLED: _libgcc_mutex pkgs/main/linux-64::_libgcc_mutex-0.1-main _openmp_mutex pkgs/main/linux-64::_openmp_mutex-4.5-1_gnu abseil-cpp pkgs/main/linux-64::abseil-cpp-20210324.2-h2531618_0 absl-py pkgs/main/linux-64::absl-py-0.13.0-py39h06a4308_0 aiohttp pkgs/main/linux-64::aiohttp-3.8.1-py39h7f8727e_0 aiosignal pkgs/main/noarch::aiosignal-1.2.0-pyhd3eb1b0_0 astunparse pkgs/main/noarch::astunparse-1.6.3-py_0 async-timeout pkgs/main/noarch::async-timeout-4.0.1-pyhd3eb1b0_0 attrs pkgs/main/noarch::attrs-21.2.0-pyhd3eb1b0_0 backrefs /noarch::backrefs-5.0.1-pyhd8ed1ab_0 blas pkgs/main/linux-64::blas-1.0-mkl blinker pkgs/main/linux-64::blinker-1.4-py39h06a4308_0 bracex /noarch::bracex-2.1.1-pyhd8ed1ab_0 brotlipy pkgs/main/linux-64::brotlipy-0.7.0-py39h27cfd23_1003 c-ares pkgs/main/linux-64::c-ares-1.17.1-h27cfd23_0 ca-certificates pkgs/main/linux-64::ca-certificates-2021.10.26-h06a4308_2 cachetools pkgs/main/noarch::cachetools-4.2.2-pyhd3eb1b0_0 certifi pkgs/main/linux-64::certifi-2021.10.8-py39h06a4308_0 cffi pkgs/main/linux-64::cffi-1.14.6-py39h400218f_0 charset-normalizer pkgs/main/noarch::charset-normalizer-2.0.4-pyhd3eb1b0_0 click pkgs/main/noarch::click-8.0.3-pyhd3eb1b0_0 cloudpickle pkgs/main/noarch::cloudpickle-2.0.0-pyhd3eb1b0_0 cryptography pkgs/main/linux-64::cryptography-3.4.8-py39hd23ed53_0 cudatoolkit pkgs/main/linux-64::cudatoolkit-10.1.243-h6bb024c_0 cudnn pkgs/main/linux-64::cudnn-7.6.5-cuda10.1_0 dargs /noarch::dargs-0.2.6-pyh7a5ff2f_0 dataclasses pkgs/main/noarch::dataclasses-0.8-pyh6d0b6a4_7 deepmd-kit /linux-64::deepmd-kit-2.0.3-py39_1_cuda10.1_gpu fftw pkgs/main/linux-64::fftw-3.3.9-h27cfd23_1 frozenlist pkgs/main/linux-64::frozenlist-1.2.0-py39h7f8727e_0 gast pkgs/main/noarch::gast-0.4.0-pyhd3eb1b0_0 giflib pkgs/main/linux-64::giflib-5.2.1-h7b6447c_0 google-auth pkgs/main/noarch::google-auth-1.33.0-pyhd3eb1b0_0 google-auth-oauth~ pkgs/main/noarch::google-auth-oauthlib-0.4.1-py_2 google-pasta pkgs/main/noarch::google-pasta-0.2.0-pyhd3eb1b0_0 grpcio pkgs/main/linux-64::grpcio-1.42.0-py39hce63b2e_0 gsl pkgs/main/linux-64::gsl-2.4-h14c3975_4 h5py pkgs/main/linux-64::h5py-3.6.0-py39ha0f2276_0 hdf5 pkgs/main/linux-64::hdf5-1.10.6-hb1b8bf9_0 horovod /linux-64::horovod-0.23.0-py39h185fa61_0 icu pkgs/main/linux-64::icu-68.1-h2531618_0 idna pkgs/main/noarch::idna-3.3-pyhd3eb1b0_0 importlib-metadata pkgs/main/linux-64::importlib-metadata-4.8.2-py39h06a4308_0 intel-openmp pkgs/main/linux-64::intel-openmp-2021.4.0-h06a4308_3561 jpeg pkgs/main/linux-64::jpeg-9d-h7f8727e_0 jsoncpp pkgs/main/linux-64::jsoncpp-1.9.4-hff7bd54_2 keras /noarch::keras-2.7.0-pyh7a5ff2f_0 keras-preprocessi~ pkgs/main/noarch::keras-preprocessing-1.1.2-pyhd3eb1b0_0 krb5 pkgs/main/linux-64::krb5-1.19.2-hac12032_0 lammps-dp /linux-64::lammps-dp-2.0.2-h9954876_3 ld_impl_linux-64 pkgs/main/linux-64::ld_impl_linux-64-2.35.1-h7274673_9 libcurl pkgs/main/linux-64::libcurl-7.80.0-h0b77cf5_0 libdeepmd /linux-64::libdeepmd-2.0.3-1_cuda10.1_gpu libedit pkgs/main/linux-64::libedit-3.1.20210910-h7f8727e_0 libev pkgs/main/linux-64::libev-4.33-h7f8727e_1 libffi pkgs/main/linux-64::libffi-3.3-he6710b0_2 libgcc-ng pkgs/main/linux-64::libgcc-ng-9.3.0-h5101ec6_17 libgfortran-ng pkgs/main/linux-64::libgfortran-ng-7.5.0-ha8ba4b0_17 libgfortran4 pkgs/main/linux-64::libgfortran4-7.5.0-ha8ba4b0_17 libgomp pkgs/main/linux-64::libgomp-9.3.0-h5101ec6_17 libnghttp2 pkgs/main/linux-64::libnghttp2-1.46.0-hce63b2e_0 libopenblas pkgs/main/linux-64::libopenblas-0.3.13-h4367d64_0 libpng pkgs/main/linux-64::libpng-1.6.37-hbc83047_0 libprotobuf pkgs/main/linux-64::libprotobuf-3.14.0-h8c45485_0 libssh2 pkgs/main/linux-64::libssh2-1.9.0-h1ba5d50_1 libstdcxx-ng pkgs/main/linux-64::libstdcxx-ng-9.3.0-hd4cf53a_17 libtensorflow_cc /linux-64::libtensorflow_cc-2.7.0-cuda101h50fd26c_0 markdown pkgs/main/linux-64::markdown-3.3.4-py39h06a4308_0 mkl pkgs/main/linux-64::mkl-2021.4.0-h06a4308_640 mkl-service pkgs/main/linux-64::mkl-service-2.4.0-py39h7f8727e_0 mkl_fft pkgs/main/linux-64::mkl_fft-1.3.1-py39hd3c417c_0 mkl_random pkgs/main/linux-64::mkl_random-1.2.2-py39h51133e4_0 mpi pkgs/main/linux-64::mpi-1.0-mpich mpi4py /linux-64::mpi4py-3.1.1-py39h0a00275_0 mpich pkgs/main/linux-64::mpich-3.3.2-hc856adb_0 multidict pkgs/main/linux-64::multidict-5.1.0-py39h27cfd23_2 nccl /linux-64::nccl-2.11.4.1-hfe05491_1 ncurses pkgs/main/linux-64::ncurses-6.3-h7f8727e_2 numpy pkgs/main/linux-64::numpy-1.21.2-py39h20f2e39_0 numpy-base pkgs/main/linux-64::numpy-base-1.21.2-py39h79a1101_0 oauthlib pkgs/main/noarch::oauthlib-3.1.1-pyhd3eb1b0_0 openssl pkgs/main/linux-64::openssl-1.1.1l-h7f8727e_0 opt_einsum pkgs/main/noarch::opt_einsum-3.3.0-pyhd3eb1b0_1 pip pkgs/main/linux-64::pip-21.2.4-py39h06a4308_0 plumed /linux-64::plumed-2.7.0-h15b89f4_0 protobuf pkgs/main/linux-64::protobuf-3.14.0-py39h2531618_1 psutil pkgs/main/linux-64::psutil-5.8.0-py39h27cfd23_1 pyasn1 pkgs/main/noarch::pyasn1-0.4.8-pyhd3eb1b0_0 pyasn1-modules pkgs/main/noarch::pyasn1-modules-0.2.8-py_0 pycparser pkgs/main/noarch::pycparser-2.21-pyhd3eb1b0_0 pyjwt pkgs/main/linux-64::pyjwt-2.1.0-py39h06a4308_0 pyopenssl pkgs/main/noarch::pyopenssl-21.0.0-pyhd3eb1b0_1 pysocks pkgs/main/linux-64::pysocks-1.7.1-py39h06a4308_0 python pkgs/main/linux-64::python-3.9.7-h12debd9_1 python-flatbuffers pkgs/main/noarch::python-flatbuffers-2.0-pyhd3eb1b0_0 python-hostlist /noarch::python-hostlist-1.21-pyh9f0ad1d_0 pyyaml pkgs/main/linux-64::pyyaml-6.0-py39h7f8727e_1 readline pkgs/main/linux-64::readline-8.1-h27cfd23_0 requests pkgs/main/noarch::requests-2.26.0-pyhd3eb1b0_0 requests-oauthlib pkgs/main/noarch::requests-oauthlib-1.3.0-py_0 rsa pkgs/main/noarch::rsa-4.7.2-pyhd3eb1b0_1 scipy pkgs/main/linux-64::scipy-1.7.1-py39h292c36d_2 setuptools pkgs/main/linux-64::setuptools-58.0.4-py39h06a4308_0 six pkgs/main/noarch::six-1.16.0-pyhd3eb1b0_0 snappy pkgs/main/linux-64::snappy-1.1.8-he6710b0_0 sqlite pkgs/main/linux-64::sqlite-3.36.0-hc218d9a_0 tensorboard pkgs/main/noarch::tensorboard-2.6.0-py_1 tensorboard-data-~ pkgs/main/linux-64::tensorboard-data-server-0.6.0-py39hca6d32c_0 tensorboard-plugi~ pkgs/main/noarch::tensorboard-plugin-wit-1.6.0-py_0 tensorflow /linux-64::tensorflow-2.7.0-cuda101py39h3452394_0 tensorflow-estima~ /linux-64::tensorflow-estimator-2.7.0-cuda101py39h8907134_0 tensorflow-io-gcs~ /linux-64::tensorflow-io-gcs-filesystem-999999-placeholder termcolor pkgs/main/linux-64::termcolor-1.1.0-py39h06a4308_1 tk pkgs/main/linux-64::tk-8.6.11-h1ccaba5_0 typing-extensions pkgs/main/noarch::typing-extensions-3.10.0.2-hd3eb1b0_0 typing_extensions pkgs/main/noarch::typing_extensions-3.10.0.2-pyh06a4308_0 tzdata pkgs/main/noarch::tzdata-2021e-hda174b7_0 urllib3 pkgs/main/noarch::urllib3-1.26.7-pyhd3eb1b0_0 wcmatch /noarch::wcmatch-8.2-pyhd8ed1ab_0 werkzeug pkgs/main/noarch::werkzeug-2.0.2-pyhd3eb1b0_0 wheel pkgs/main/noarch::wheel-0.37.0-pyhd3eb1b0_1 wrapt pkgs/main/linux-64::wrapt-1.13.3-py39h7f8727e_2 xz pkgs/main/linux-64::xz-5.2.5-h7b6447c_0 yaml pkgs/main/linux-64::yaml-0.2.5-h7b6447c_0 yarl pkgs/main/linux-64::yarl-1.6.3-py39h27cfd23_0 zipp pkgs/main/noarch::zipp-3.6.0-pyhd3eb1b0_0 zlib pkgs/main/linux-64::zlib-1.2.11-h7f8727e_4 DryRunExit: Dry run. Exiting.
cdavro commented 2 years ago

GPU

I did exactly the same command:

conda create -n deepmd_tst deepmd-kit=*=*gpu libdeepmd=*=*gpu lammps-dp cudatoolkit=10.1 horovod -c https://conda.deepmodeling.org --dry-run

On one cluster:

List (expand) Collecting package metadata (current_repodata.json): ...working... done Solving environment: ...working... failed with repodata from current_repodata.json, will retry with next repodata source. Collecting package metadata (repodata.json): ...working... done Solving environment: ...working... done ## Package Plan ## environment location: /gpfsdswork/projects/rech/nvs/ucf13sj/programs/miniconda3/envs/deepmd_tst added / updated specs: - cudatoolkit=10.1 - deepmd-kit[build=*gpu] - horovod - lammps-dp - libdeepmd[build=*gpu] [...] The following NEW packages will be INSTALLED: ``` _libgcc_mutex pkgs/main/linux-64::_libgcc_mutex-0.1-main _openmp_mutex pkgs/main/linux-64::_openmp_mutex-4.5-1_gnu abseil-cpp pkgs/main/linux-64::abseil-cpp-20210324.2-h2531618_0 absl-py pkgs/main/linux-64::absl-py-0.13.0-py39h06a4308_0 aiohttp pkgs/main/linux-64::aiohttp-3.8.1-py39h7f8727e_0 aiosignal pkgs/main/noarch::aiosignal-1.2.0-pyhd3eb1b0_0 astunparse pkgs/main/noarch::astunparse-1.6.3-py_0 async-timeout pkgs/main/noarch::async-timeout-4.0.1-pyhd3eb1b0_0 attrs pkgs/main/noarch::attrs-21.2.0-pyhd3eb1b0_0 backrefs /noarch::backrefs-5.0.1-pyhd8ed1ab_0 blas pkgs/main/linux-64::blas-1.0-mkl blinker pkgs/main/linux-64::blinker-1.4-py39h06a4308_0 bracex /noarch::bracex-2.1.1-pyhd8ed1ab_0 brotlipy pkgs/main/linux-64::brotlipy-0.7.0-py39h27cfd23_1003 c-ares pkgs/main/linux-64::c-ares-1.17.1-h27cfd23_0 ca-certificates pkgs/main/linux-64::ca-certificates-2021.10.26-h06a4308_2 cachetools pkgs/main/noarch::cachetools-4.2.2-pyhd3eb1b0_0 certifi pkgs/main/linux-64::certifi-2021.10.8-py39h06a4308_0 cffi pkgs/main/linux-64::cffi-1.14.6-py39h400218f_0 charset-normalizer pkgs/main/noarch::charset-normalizer-2.0.4-pyhd3eb1b0_0 click pkgs/main/noarch::click-8.0.3-pyhd3eb1b0_0 cloudpickle pkgs/main/noarch::cloudpickle-2.0.0-pyhd3eb1b0_0 cryptography pkgs/main/linux-64::cryptography-3.4.8-py39hd23ed53_0 cudatoolkit pkgs/main/linux-64::cudatoolkit-10.1.243-h6bb024c_0 cudnn pkgs/main/linux-64::cudnn-7.6.5-cuda10.1_0 cupti pkgs/main/linux-64::cupti-10.1.168-0 dargs /noarch::dargs-0.2.6-pyh7a5ff2f_0 dataclasses pkgs/main/noarch::dataclasses-0.8-pyh6d0b6a4_7 deepmd-kit /linux-64::deepmd-kit-2.0.3-py39_1_cuda10.1_gpu fftw pkgs/main/linux-64::fftw-3.3.9-h27cfd23_1 frozenlist pkgs/main/linux-64::frozenlist-1.2.0-py39h7f8727e_0 gast pkgs/main/noarch::gast-0.4.0-pyhd3eb1b0_0 giflib pkgs/main/linux-64::giflib-5.2.1-h7b6447c_0 google-auth pkgs/main/noarch::google-auth-1.33.0-pyhd3eb1b0_0 google-auth-oauth~ pkgs/main/noarch::google-auth-oauthlib-0.4.1-py_2 google-pasta pkgs/main/noarch::google-pasta-0.2.0-pyhd3eb1b0_0 grpcio pkgs/main/linux-64::grpcio-1.42.0-py39hce63b2e_0 h5py pkgs/main/linux-64::h5py-3.6.0-py39ha0f2276_0 hdf5 pkgs/main/linux-64::hdf5-1.10.6-hb1b8bf9_0 horovod /linux-64::horovod-0.23.0-py39h185fa61_0 icu pkgs/main/linux-64::icu-68.1-h2531618_0 idna pkgs/main/noarch::idna-3.3-pyhd3eb1b0_0 importlib-metadata pkgs/main/linux-64::importlib-metadata-4.8.2-py39h06a4308_0 intel-openmp pkgs/main/linux-64::intel-openmp-2021.4.0-h06a4308_3561 jpeg pkgs/main/linux-64::jpeg-9d-h7f8727e_0 jsoncpp pkgs/main/linux-64::jsoncpp-1.9.4-hff7bd54_2 keras /noarch::keras-2.7.0-pyh7a5ff2f_0 keras-preprocessi~ pkgs/main/noarch::keras-preprocessing-1.1.2-pyhd3eb1b0_0 krb5 pkgs/main/linux-64::krb5-1.19.2-hac12032_0 lammps-dp /linux-64::lammps-dp-1.2.0-1_cuda10.1_gpu ld_impl_linux-64 pkgs/main/linux-64::ld_impl_linux-64-2.35.1-h7274673_9 libcurl pkgs/main/linux-64::libcurl-7.80.0-h0b77cf5_0 libdeepmd /linux-64::libdeepmd-1.2.0-0_cuda10.1_gpu libedit pkgs/main/linux-64::libedit-3.1.20210910-h7f8727e_0 libev pkgs/main/linux-64::libev-4.33-h7f8727e_1 libffi pkgs/main/linux-64::libffi-3.3-he6710b0_2 libgcc-ng pkgs/main/linux-64::libgcc-ng-9.3.0-h5101ec6_17 libgfortran-ng pkgs/main/linux-64::libgfortran-ng-7.5.0-ha8ba4b0_17 libgfortran4 pkgs/main/linux-64::libgfortran4-7.5.0-ha8ba4b0_17 libgomp pkgs/main/linux-64::libgomp-9.3.0-h5101ec6_17 libnghttp2 pkgs/main/linux-64::libnghttp2-1.46.0-hce63b2e_0 libpng pkgs/main/linux-64::libpng-1.6.37-hbc83047_0 libprotobuf pkgs/main/linux-64::libprotobuf-3.14.0-h8c45485_0 libssh2 pkgs/main/linux-64::libssh2-1.9.0-h1ba5d50_1 libstdcxx-ng pkgs/main/linux-64::libstdcxx-ng-9.3.0-hd4cf53a_17 libtensorflow_cc /linux-64::libtensorflow_cc-2.1.0-gpu_cuda10.1_0 markdown pkgs/main/linux-64::markdown-3.3.4-py39h06a4308_0 mkl pkgs/main/linux-64::mkl-2021.4.0-h06a4308_640 mkl-service pkgs/main/linux-64::mkl-service-2.4.0-py39h7f8727e_0 mkl_fft pkgs/main/linux-64::mkl_fft-1.3.1-py39hd3c417c_0 mkl_random pkgs/main/linux-64::mkl_random-1.2.2-py39h51133e4_0 mpi pkgs/main/linux-64::mpi-1.0-mpich mpi4py /linux-64::mpi4py-3.1.1-py39h0a00275_0 mpich pkgs/main/linux-64::mpich-3.3.2-hc856adb_0 multidict pkgs/main/linux-64::multidict-5.1.0-py39h27cfd23_2 nccl /linux-64::nccl-2.11.4.1-hfe05491_1 ncurses pkgs/main/linux-64::ncurses-6.3-h7f8727e_2 numpy pkgs/main/linux-64::numpy-1.21.2-py39h20f2e39_0 numpy-base pkgs/main/linux-64::numpy-base-1.21.2-py39h79a1101_0 oauthlib pkgs/main/noarch::oauthlib-3.1.1-pyhd3eb1b0_0 openssl pkgs/main/linux-64::openssl-1.1.1l-h7f8727e_0 opt_einsum pkgs/main/noarch::opt_einsum-3.3.0-pyhd3eb1b0_1 pip pkgs/main/linux-64::pip-21.2.4-py39h06a4308_0 protobuf pkgs/main/linux-64::protobuf-3.14.0-py39h2531618_1 psutil pkgs/main/linux-64::psutil-5.8.0-py39h27cfd23_1 pyasn1 pkgs/main/noarch::pyasn1-0.4.8-pyhd3eb1b0_0 pyasn1-modules pkgs/main/noarch::pyasn1-modules-0.2.8-py_0 pycparser pkgs/main/noarch::pycparser-2.21-pyhd3eb1b0_0 pyjwt pkgs/main/linux-64::pyjwt-2.1.0-py39h06a4308_0 pyopenssl pkgs/main/noarch::pyopenssl-21.0.0-pyhd3eb1b0_1 pysocks pkgs/main/linux-64::pysocks-1.7.1-py39h06a4308_0 python pkgs/main/linux-64::python-3.9.7-h12debd9_1 python-flatbuffers pkgs/main/noarch::python-flatbuffers-2.0-pyhd3eb1b0_0 python-hostlist /noarch::python-hostlist-1.21-pyh9f0ad1d_0 pyyaml pkgs/main/linux-64::pyyaml-6.0-py39h7f8727e_1 readline pkgs/main/linux-64::readline-8.1-h27cfd23_0 requests pkgs/main/noarch::requests-2.26.0-pyhd3eb1b0_0 requests-oauthlib pkgs/main/noarch::requests-oauthlib-1.3.0-py_0 rsa pkgs/main/noarch::rsa-4.7.2-pyhd3eb1b0_1 scipy pkgs/main/linux-64::scipy-1.7.1-py39h292c36d_2 setuptools pkgs/main/linux-64::setuptools-58.0.4-py39h06a4308_0 six pkgs/main/noarch::six-1.16.0-pyhd3eb1b0_0 snappy pkgs/main/linux-64::snappy-1.1.8-he6710b0_0 sqlite pkgs/main/linux-64::sqlite-3.36.0-hc218d9a_0 tensorboard pkgs/main/noarch::tensorboard-2.6.0-py_1 tensorboard-data-~ pkgs/main/linux-64::tensorboard-data-server-0.6.0-py39hca6d32c_0 tensorboard-plugi~ pkgs/main/noarch::tensorboard-plugin-wit-1.6.0-py_0 tensorflow /linux-64::tensorflow-2.7.0-cuda101py39h3452394_0 tensorflow-estima~ /linux-64::tensorflow-estimator-2.7.0-cuda101py39h8907134_0 tensorflow-io-gcs~ /linux-64::tensorflow-io-gcs-filesystem-999999-placeholder termcolor pkgs/main/linux-64::termcolor-1.1.0-py39h06a4308_1 tk pkgs/main/linux-64::tk-8.6.11-h1ccaba5_0 typing-extensions pkgs/main/noarch::typing-extensions-3.10.0.2-hd3eb1b0_0 typing_extensions pkgs/main/noarch::typing_extensions-3.10.0.2-pyh06a4308_0 tzdata pkgs/main/noarch::tzdata-2021e-hda174b7_0 urllib3 pkgs/main/noarch::urllib3-1.26.7-pyhd3eb1b0_0 wcmatch /noarch::wcmatch-8.2-pyhd8ed1ab_0 werkzeug pkgs/main/noarch::werkzeug-2.0.2-pyhd3eb1b0_0 wheel pkgs/main/noarch::wheel-0.37.0-pyhd3eb1b0_1 wrapt pkgs/main/linux-64::wrapt-1.13.3-py39h7f8727e_2 xz pkgs/main/linux-64::xz-5.2.5-h7b6447c_0 yaml pkgs/main/linux-64::yaml-0.2.5-h7b6447c_0 yarl pkgs/main/linux-64::yarl-1.6.3-py39h27cfd23_0 zipp pkgs/main/noarch::zipp-3.6.0-pyhd3eb1b0_0 zlib pkgs/main/linux-64::zlib-1.2.11-h7f8727e_4 ```

Same for the other one.

In both, I have strict channel priority and only defaults in my .condarc

If I do

conda create -n deepmd_tst deepmd-kit=*=*gpu libdeepmd=*=*gpu lammps-dp cudatoolkit=10.1 horovod -c https://conda.deepmodeling.org --no-channel-priority --dry-run

I have the same results as you.

List (expand) Collecting package metadata (current_repodata.json): ...working... done Solving environment: ...working... failed with repodata from current_repodata.json, will retry with next repodata source. Collecting package metadata (repodata.json): ...working... done Solving environment: ...working... done ## Package Plan ## environment location: /gpfsdswork/projects/rech/nvs/ucf13sj/programs/miniconda3/envs/deepmd_tst added / updated specs: - cudatoolkit=10.1 - deepmd-kit[build=*gpu] - horovod - lammps-dp - libdeepmd[build=*gpu] [...] The following NEW packages will be INSTALLED: ``` _libgcc_mutex pkgs/main/linux-64::_libgcc_mutex-0.1-main _openmp_mutex pkgs/main/linux-64::_openmp_mutex-4.5-1_gnu abseil-cpp pkgs/main/linux-64::abseil-cpp-20210324.2-h2531618_0 absl-py pkgs/main/linux-64::absl-py-0.13.0-py39h06a4308_0 aiohttp pkgs/main/linux-64::aiohttp-3.8.1-py39h7f8727e_0 aiosignal pkgs/main/noarch::aiosignal-1.2.0-pyhd3eb1b0_0 astunparse pkgs/main/noarch::astunparse-1.6.3-py_0 async-timeout pkgs/main/noarch::async-timeout-4.0.1-pyhd3eb1b0_0 attrs pkgs/main/noarch::attrs-21.2.0-pyhd3eb1b0_0 backrefs /noarch::backrefs-5.0.1-pyhd8ed1ab_0 blas pkgs/main/linux-64::blas-1.0-mkl blinker pkgs/main/linux-64::blinker-1.4-py39h06a4308_0 bracex /noarch::bracex-2.1.1-pyhd8ed1ab_0 brotlipy pkgs/main/linux-64::brotlipy-0.7.0-py39h27cfd23_1003 c-ares pkgs/main/linux-64::c-ares-1.17.1-h27cfd23_0 ca-certificates pkgs/main/linux-64::ca-certificates-2021.10.26-h06a4308_2 cachetools pkgs/main/noarch::cachetools-4.2.2-pyhd3eb1b0_0 certifi pkgs/main/linux-64::certifi-2021.10.8-py39h06a4308_0 cffi pkgs/main/linux-64::cffi-1.14.6-py39h400218f_0 charset-normalizer pkgs/main/noarch::charset-normalizer-2.0.4-pyhd3eb1b0_0 click pkgs/main/noarch::click-8.0.3-pyhd3eb1b0_0 cloudpickle pkgs/main/noarch::cloudpickle-2.0.0-pyhd3eb1b0_0 cryptography pkgs/main/linux-64::cryptography-3.4.8-py39hd23ed53_0 cudatoolkit pkgs/main/linux-64::cudatoolkit-10.1.243-h6bb024c_0 cudnn pkgs/main/linux-64::cudnn-7.6.5-cuda10.1_0 dargs /noarch::dargs-0.2.6-pyh7a5ff2f_0 dataclasses pkgs/main/noarch::dataclasses-0.8-pyh6d0b6a4_7 deepmd-kit /linux-64::deepmd-kit-2.0.3-py39_1_cuda10.1_gpu fftw pkgs/main/linux-64::fftw-3.3.9-h27cfd23_1 frozenlist pkgs/main/linux-64::frozenlist-1.2.0-py39h7f8727e_0 gast pkgs/main/noarch::gast-0.4.0-pyhd3eb1b0_0 giflib pkgs/main/linux-64::giflib-5.2.1-h7b6447c_0 google-auth pkgs/main/noarch::google-auth-1.33.0-pyhd3eb1b0_0 google-auth-oauth~ pkgs/main/noarch::google-auth-oauthlib-0.4.1-py_2 google-pasta pkgs/main/noarch::google-pasta-0.2.0-pyhd3eb1b0_0 grpcio pkgs/main/linux-64::grpcio-1.42.0-py39hce63b2e_0 gsl pkgs/main/linux-64::gsl-2.4-h14c3975_4 h5py pkgs/main/linux-64::h5py-3.6.0-py39ha0f2276_0 hdf5 pkgs/main/linux-64::hdf5-1.10.6-hb1b8bf9_0 horovod /linux-64::horovod-0.23.0-py39h185fa61_0 icu pkgs/main/linux-64::icu-68.1-h2531618_0 idna pkgs/main/noarch::idna-3.3-pyhd3eb1b0_0 importlib-metadata pkgs/main/linux-64::importlib-metadata-4.8.2-py39h06a4308_0 intel-openmp pkgs/main/linux-64::intel-openmp-2021.4.0-h06a4308_3561 jpeg pkgs/main/linux-64::jpeg-9d-h7f8727e_0 jsoncpp pkgs/main/linux-64::jsoncpp-1.9.4-hff7bd54_2 keras /noarch::keras-2.7.0-pyh7a5ff2f_0 keras-preprocessi~ pkgs/main/noarch::keras-preprocessing-1.1.2-pyhd3eb1b0_0 krb5 pkgs/main/linux-64::krb5-1.19.2-hac12032_0 lammps-dp /linux-64::lammps-dp-2.0.2-h9954876_3 ld_impl_linux-64 pkgs/main/linux-64::ld_impl_linux-64-2.35.1-h7274673_9 libcurl pkgs/main/linux-64::libcurl-7.80.0-h0b77cf5_0 libdeepmd /linux-64::libdeepmd-2.0.3-1_cuda10.1_gpu libedit pkgs/main/linux-64::libedit-3.1.20210910-h7f8727e_0 libev pkgs/main/linux-64::libev-4.33-h7f8727e_1 libffi pkgs/main/linux-64::libffi-3.3-he6710b0_2 libgcc-ng pkgs/main/linux-64::libgcc-ng-9.3.0-h5101ec6_17 libgfortran-ng pkgs/main/linux-64::libgfortran-ng-7.5.0-ha8ba4b0_17 libgfortran4 pkgs/main/linux-64::libgfortran4-7.5.0-ha8ba4b0_17 libgomp pkgs/main/linux-64::libgomp-9.3.0-h5101ec6_17 libnghttp2 pkgs/main/linux-64::libnghttp2-1.46.0-hce63b2e_0 libopenblas pkgs/main/linux-64::libopenblas-0.3.13-h4367d64_0 libpng pkgs/main/linux-64::libpng-1.6.37-hbc83047_0 libprotobuf pkgs/main/linux-64::libprotobuf-3.14.0-h8c45485_0 libssh2 pkgs/main/linux-64::libssh2-1.9.0-h1ba5d50_1 libstdcxx-ng pkgs/main/linux-64::libstdcxx-ng-9.3.0-hd4cf53a_17 libtensorflow_cc /linux-64::libtensorflow_cc-2.7.0-cuda101h50fd26c_0 markdown pkgs/main/linux-64::markdown-3.3.4-py39h06a4308_0 mkl pkgs/main/linux-64::mkl-2021.4.0-h06a4308_640 mkl-service pkgs/main/linux-64::mkl-service-2.4.0-py39h7f8727e_0 mkl_fft pkgs/main/linux-64::mkl_fft-1.3.1-py39hd3c417c_0 mkl_random pkgs/main/linux-64::mkl_random-1.2.2-py39h51133e4_0 mpi pkgs/main/linux-64::mpi-1.0-mpich mpi4py /linux-64::mpi4py-3.1.1-py39h0a00275_0 mpich pkgs/main/linux-64::mpich-3.3.2-hc856adb_0 multidict pkgs/main/linux-64::multidict-5.1.0-py39h27cfd23_2 nccl /linux-64::nccl-2.11.4.1-hfe05491_1 ncurses pkgs/main/linux-64::ncurses-6.3-h7f8727e_2 numpy pkgs/main/linux-64::numpy-1.21.2-py39h20f2e39_0 numpy-base pkgs/main/linux-64::numpy-base-1.21.2-py39h79a1101_0 oauthlib pkgs/main/noarch::oauthlib-3.1.1-pyhd3eb1b0_0 openssl pkgs/main/linux-64::openssl-1.1.1l-h7f8727e_0 opt_einsum pkgs/main/noarch::opt_einsum-3.3.0-pyhd3eb1b0_1 pip pkgs/main/linux-64::pip-21.2.4-py39h06a4308_0 plumed /linux-64::plumed-2.7.0-h15b89f4_0 protobuf pkgs/main/linux-64::protobuf-3.14.0-py39h2531618_1 psutil pkgs/main/linux-64::psutil-5.8.0-py39h27cfd23_1 pyasn1 pkgs/main/noarch::pyasn1-0.4.8-pyhd3eb1b0_0 pyasn1-modules pkgs/main/noarch::pyasn1-modules-0.2.8-py_0 pycparser pkgs/main/noarch::pycparser-2.21-pyhd3eb1b0_0 pyjwt pkgs/main/linux-64::pyjwt-2.1.0-py39h06a4308_0 pyopenssl pkgs/main/noarch::pyopenssl-21.0.0-pyhd3eb1b0_1 pysocks pkgs/main/linux-64::pysocks-1.7.1-py39h06a4308_0 python pkgs/main/linux-64::python-3.9.7-h12debd9_1 python-flatbuffers pkgs/main/noarch::python-flatbuffers-2.0-pyhd3eb1b0_0 python-hostlist /noarch::python-hostlist-1.21-pyh9f0ad1d_0 pyyaml pkgs/main/linux-64::pyyaml-6.0-py39h7f8727e_1 readline pkgs/main/linux-64::readline-8.1-h27cfd23_0 requests pkgs/main/noarch::requests-2.26.0-pyhd3eb1b0_0 requests-oauthlib pkgs/main/noarch::requests-oauthlib-1.3.0-py_0 rsa pkgs/main/noarch::rsa-4.7.2-pyhd3eb1b0_1 scipy pkgs/main/linux-64::scipy-1.7.1-py39h292c36d_2 setuptools pkgs/main/linux-64::setuptools-58.0.4-py39h06a4308_0 six pkgs/main/noarch::six-1.16.0-pyhd3eb1b0_0 snappy pkgs/main/linux-64::snappy-1.1.8-he6710b0_0 sqlite pkgs/main/linux-64::sqlite-3.36.0-hc218d9a_0 tensorboard pkgs/main/noarch::tensorboard-2.6.0-py_1 tensorboard-data-~ pkgs/main/linux-64::tensorboard-data-server-0.6.0-py39hca6d32c_0 tensorboard-plugi~ pkgs/main/noarch::tensorboard-plugin-wit-1.6.0-py_0 tensorflow /linux-64::tensorflow-2.7.0-cuda101py39h3452394_0 tensorflow-estima~ /linux-64::tensorflow-estimator-2.7.0-cuda101py39h8907134_0 tensorflow-io-gcs~ /linux-64::tensorflow-io-gcs-filesystem-999999-placeholder termcolor pkgs/main/linux-64::termcolor-1.1.0-py39h06a4308_1 tk pkgs/main/linux-64::tk-8.6.11-h1ccaba5_0 typing-extensions pkgs/main/noarch::typing-extensions-3.10.0.2-hd3eb1b0_0 typing_extensions pkgs/main/noarch::typing_extensions-3.10.0.2-pyh06a4308_0 tzdata pkgs/main/noarch::tzdata-2021e-hda174b7_0 urllib3 pkgs/main/noarch::urllib3-1.26.7-pyhd3eb1b0_0 wcmatch /noarch::wcmatch-8.2-pyhd8ed1ab_0 werkzeug pkgs/main/noarch::werkzeug-2.0.2-pyhd3eb1b0_0 wheel pkgs/main/noarch::wheel-0.37.0-pyhd3eb1b0_1 wrapt pkgs/main/linux-64::wrapt-1.13.3-py39h7f8727e_2 xz pkgs/main/linux-64::xz-5.2.5-h7b6447c_0 yaml pkgs/main/linux-64::yaml-0.2.5-h7b6447c_0 yarl pkgs/main/linux-64::yarl-1.6.3-py39h27cfd23_0 zipp pkgs/main/noarch::zipp-3.6.0-pyhd3eb1b0_0 zlib pkgs/main/linux-64::zlib-1.2.11-h7f8727e_4 ```

I assume you can reproduce my results with

conda create -n deepmd_tst deepmd-kit=*=*gpu libdeepmd=*=*gpu lammps-dp cudatoolkit=10.1 horovod -c https://conda.deepmodeling.org --no-channel-priority --dry-run

(Where you end up with no plumed, and a libdeepmd 1.2.0, libtensorflowcc 2.1.0)

CPU

Also for the CPU version:

conda create -n deepmd_tst deepmd-kit=*=*cpu libdeepmd=*=*cpu lammps-dp -c https://conda.deepmodeling.org --dry-run --strict-channel-priority
Strict channel CPU ``` [...] added / updated specs: - deepmd-kit[build=*cpu] - lammps-dp - libdeepmd[build=*cpu] The following packages will be downloaded: [...] The following NEW packages will be INSTALLED: _libgcc_mutex pkgs/main/linux-64::_libgcc_mutex-0.1-main _openmp_mutex pkgs/main/linux-64::_openmp_mutex-4.5-1_gnu abseil-cpp pkgs/main/linux-64::abseil-cpp-20210324.2-h2531618_0 absl-py pkgs/main/linux-64::absl-py-0.13.0-py39h06a4308_0 aiohttp pkgs/main/linux-64::aiohttp-3.8.1-py39h7f8727e_0 aiosignal pkgs/main/noarch::aiosignal-1.2.0-pyhd3eb1b0_0 astunparse pkgs/main/noarch::astunparse-1.6.3-py_0 async-timeout pkgs/main/noarch::async-timeout-4.0.1-pyhd3eb1b0_0 attrs pkgs/main/noarch::attrs-21.2.0-pyhd3eb1b0_0 backrefs /noarch::backrefs-5.0.1-pyhd8ed1ab_0 blas pkgs/main/linux-64::blas-1.0-mkl blinker pkgs/main/linux-64::blinker-1.4-py39h06a4308_0 bracex /noarch::bracex-2.1.1-pyhd8ed1ab_0 brotlipy pkgs/main/linux-64::brotlipy-0.7.0-py39h27cfd23_1003 c-ares pkgs/main/linux-64::c-ares-1.17.1-h27cfd23_0 ca-certificates pkgs/main/linux-64::ca-certificates-2021.10.26-h06a4308_2 cachetools pkgs/main/noarch::cachetools-4.2.2-pyhd3eb1b0_0 certifi pkgs/main/linux-64::certifi-2021.10.8-py39h06a4308_0 cffi pkgs/main/linux-64::cffi-1.14.6-py39h400218f_0 charset-normalizer pkgs/main/noarch::charset-normalizer-2.0.4-pyhd3eb1b0_0 click pkgs/main/noarch::click-8.0.3-pyhd3eb1b0_0 cryptography pkgs/main/linux-64::cryptography-3.4.8-py39hd23ed53_0 dargs /noarch::dargs-0.2.6-pyh7a5ff2f_0 dataclasses pkgs/main/noarch::dataclasses-0.8-pyh6d0b6a4_7 deepmd-kit /linux-64::deepmd-kit-2.0.3-py39_1_cudaNone_cpu fftw pkgs/main/linux-64::fftw-3.3.9-h27cfd23_1 frozenlist pkgs/main/linux-64::frozenlist-1.2.0-py39h7f8727e_0 gast pkgs/main/noarch::gast-0.4.0-pyhd3eb1b0_0 giflib pkgs/main/linux-64::giflib-5.2.1-h7b6447c_0 google-auth pkgs/main/noarch::google-auth-1.33.0-pyhd3eb1b0_0 google-auth-oauth~ pkgs/main/noarch::google-auth-oauthlib-0.4.1-py_2 google-pasta pkgs/main/noarch::google-pasta-0.2.0-pyhd3eb1b0_0 grpcio pkgs/main/linux-64::grpcio-1.42.0-py39hce63b2e_0 h5py pkgs/main/linux-64::h5py-3.6.0-py39ha0f2276_0 hdf5 pkgs/main/linux-64::hdf5-1.10.6-hb1b8bf9_0 icu pkgs/main/linux-64::icu-68.1-h2531618_0 idna pkgs/main/noarch::idna-3.3-pyhd3eb1b0_0 importlib-metadata pkgs/main/linux-64::importlib-metadata-4.8.2-py39h06a4308_0 intel-openmp pkgs/main/linux-64::intel-openmp-2021.4.0-h06a4308_3561 jpeg pkgs/main/linux-64::jpeg-9d-h7f8727e_0 jsoncpp pkgs/main/linux-64::jsoncpp-1.9.4-hff7bd54_2 keras /noarch::keras-2.7.0-pyh7a5ff2f_0 keras-preprocessi~ pkgs/main/noarch::keras-preprocessing-1.1.2-pyhd3eb1b0_0 krb5 pkgs/main/linux-64::krb5-1.19.2-hac12032_0 lammps-dp /linux-64::lammps-dp-1.2.0-1_cudaNone_cpu ld_impl_linux-64 pkgs/main/linux-64::ld_impl_linux-64-2.35.1-h7274673_9 libcurl pkgs/main/linux-64::libcurl-7.80.0-h0b77cf5_0 libdeepmd /linux-64::libdeepmd-1.2.0-0_cudaNone_cpu libedit pkgs/main/linux-64::libedit-3.1.20210910-h7f8727e_0 libev pkgs/main/linux-64::libev-4.33-h7f8727e_1 libffi pkgs/main/linux-64::libffi-3.3-he6710b0_2 libgcc-ng pkgs/main/linux-64::libgcc-ng-9.3.0-h5101ec6_17 libgfortran-ng pkgs/main/linux-64::libgfortran-ng-7.5.0-ha8ba4b0_17 libgfortran4 pkgs/main/linux-64::libgfortran4-7.5.0-ha8ba4b0_17 libgomp pkgs/main/linux-64::libgomp-9.3.0-h5101ec6_17 libnghttp2 pkgs/main/linux-64::libnghttp2-1.46.0-hce63b2e_0 libpng pkgs/main/linux-64::libpng-1.6.37-hbc83047_0 libprotobuf pkgs/main/linux-64::libprotobuf-3.14.0-h8c45485_0 libssh2 pkgs/main/linux-64::libssh2-1.9.0-h1ba5d50_1 libstdcxx-ng pkgs/main/linux-64::libstdcxx-ng-9.3.0-hd4cf53a_17 libtensorflow_cc /linux-64::libtensorflow_cc-2.1.0-cpu_cudaNone_0 markdown pkgs/main/linux-64::markdown-3.3.4-py39h06a4308_0 mkl pkgs/main/linux-64::mkl-2021.4.0-h06a4308_640 mkl-service pkgs/main/linux-64::mkl-service-2.4.0-py39h7f8727e_0 mkl_fft pkgs/main/linux-64::mkl_fft-1.3.1-py39hd3c417c_0 mkl_random pkgs/main/linux-64::mkl_random-1.2.2-py39h51133e4_0 mpi pkgs/main/linux-64::mpi-1.0-mpich mpich pkgs/main/linux-64::mpich-3.3.2-hc856adb_0 multidict pkgs/main/linux-64::multidict-5.1.0-py39h27cfd23_2 ncurses pkgs/main/linux-64::ncurses-6.3-h7f8727e_2 numpy pkgs/main/linux-64::numpy-1.21.2-py39h20f2e39_0 numpy-base pkgs/main/linux-64::numpy-base-1.21.2-py39h79a1101_0 oauthlib pkgs/main/noarch::oauthlib-3.1.1-pyhd3eb1b0_0 openssl pkgs/main/linux-64::openssl-1.1.1l-h7f8727e_0 opt_einsum pkgs/main/noarch::opt_einsum-3.3.0-pyhd3eb1b0_1 pip pkgs/main/linux-64::pip-21.2.4-py39h06a4308_0 protobuf pkgs/main/linux-64::protobuf-3.14.0-py39h2531618_1 pyasn1 pkgs/main/noarch::pyasn1-0.4.8-pyhd3eb1b0_0 pyasn1-modules pkgs/main/noarch::pyasn1-modules-0.2.8-py_0 pycparser pkgs/main/noarch::pycparser-2.21-pyhd3eb1b0_0 pyjwt pkgs/main/linux-64::pyjwt-2.1.0-py39h06a4308_0 pyopenssl pkgs/main/noarch::pyopenssl-21.0.0-pyhd3eb1b0_1 pysocks pkgs/main/linux-64::pysocks-1.7.1-py39h06a4308_0 python pkgs/main/linux-64::python-3.9.7-h12debd9_1 python-flatbuffers pkgs/main/noarch::python-flatbuffers-2.0-pyhd3eb1b0_0 python-hostlist /noarch::python-hostlist-1.21-pyh9f0ad1d_0 pyyaml pkgs/main/linux-64::pyyaml-6.0-py39h7f8727e_1 readline pkgs/main/linux-64::readline-8.1-h27cfd23_0 requests pkgs/main/noarch::requests-2.26.0-pyhd3eb1b0_0 requests-oauthlib pkgs/main/noarch::requests-oauthlib-1.3.0-py_0 rsa pkgs/main/noarch::rsa-4.7.2-pyhd3eb1b0_1 scipy pkgs/main/linux-64::scipy-1.7.1-py39h292c36d_2 setuptools pkgs/main/linux-64::setuptools-58.0.4-py39h06a4308_0 six pkgs/main/noarch::six-1.16.0-pyhd3eb1b0_0 snappy pkgs/main/linux-64::snappy-1.1.8-he6710b0_0 sqlite pkgs/main/linux-64::sqlite-3.36.0-hc218d9a_0 tensorboard pkgs/main/noarch::tensorboard-2.6.0-py_1 tensorboard-data-~ pkgs/main/linux-64::tensorboard-data-server-0.6.0-py39hca6d32c_0 tensorboard-plugi~ pkgs/main/noarch::tensorboard-plugin-wit-1.6.0-py_0 tensorflow /linux-64::tensorflow-2.7.0-cpu_py39hc622def_0 tensorflow-io-gcs~ /linux-64::tensorflow-io-gcs-filesystem-999999-placeholder termcolor pkgs/main/linux-64::termcolor-1.1.0-py39h06a4308_1 tk pkgs/main/linux-64::tk-8.6.11-h1ccaba5_0 typing-extensions pkgs/main/noarch::typing-extensions-3.10.0.2-hd3eb1b0_0 typing_extensions pkgs/main/noarch::typing_extensions-3.10.0.2-pyh06a4308_0 tzdata pkgs/main/noarch::tzdata-2021e-hda174b7_0 urllib3 pkgs/main/noarch::urllib3-1.26.7-pyhd3eb1b0_0 wcmatch /noarch::wcmatch-8.2-pyhd8ed1ab_0 werkzeug pkgs/main/noarch::werkzeug-2.0.2-pyhd3eb1b0_0 wheel pkgs/main/noarch::wheel-0.37.0-pyhd3eb1b0_1 wrapt pkgs/main/linux-64::wrapt-1.13.3-py39h7f8727e_2 xz pkgs/main/linux-64::xz-5.2.5-h7b6447c_0 yaml pkgs/main/linux-64::yaml-0.2.5-h7b6447c_0 yarl pkgs/main/linux-64::yarl-1.6.3-py39h27cfd23_0 zipp pkgs/main/noarch::zipp-3.6.0-pyhd3eb1b0_0 zlib pkgs/main/linux-64::zlib-1.2.11-h7f8727e_4 ```

vs

conda create -n deepmd_tst deepmd-kit=*=*cpu libdeepmd=*=*cpu lammps-dp -c https://conda.deepmodeling.org --dry-run --no-channel-priority
Not strict channel CPU ``` [...] added / updated specs: - deepmd-kit[build=*cpu] - lammps-dp - libdeepmd[build=*cpu] The following packages will be downloaded: [...] The following NEW packages will be INSTALLED: _libgcc_mutex pkgs/main/linux-64::_libgcc_mutex-0.1-main _openmp_mutex pkgs/main/linux-64::_openmp_mutex-4.5-1_gnu abseil-cpp pkgs/main/linux-64::abseil-cpp-20200923.3-h2531618_0 absl-py pkgs/main/linux-64::absl-py-0.13.0-py39h06a4308_0 aiohttp pkgs/main/linux-64::aiohttp-3.8.1-py39h7f8727e_0 aiosignal pkgs/main/noarch::aiosignal-1.2.0-pyhd3eb1b0_0 astor pkgs/main/linux-64::astor-0.8.1-py39h06a4308_0 astunparse pkgs/main/noarch::astunparse-1.6.3-py_0 async-timeout pkgs/main/noarch::async-timeout-4.0.1-pyhd3eb1b0_0 attrs pkgs/main/noarch::attrs-21.2.0-pyhd3eb1b0_0 backrefs /noarch::backrefs-5.0.1-pyhd8ed1ab_0 blas pkgs/main/linux-64::blas-1.0-mkl blinker pkgs/main/linux-64::blinker-1.4-py39h06a4308_0 bracex /noarch::bracex-2.1.1-pyhd8ed1ab_0 brotlipy pkgs/main/linux-64::brotlipy-0.7.0-py39h27cfd23_1003 c-ares pkgs/main/linux-64::c-ares-1.17.1-h27cfd23_0 ca-certificates pkgs/main/linux-64::ca-certificates-2021.10.26-h06a4308_2 cachetools pkgs/main/noarch::cachetools-4.2.2-pyhd3eb1b0_0 certifi pkgs/main/linux-64::certifi-2021.10.8-py39h06a4308_0 cffi pkgs/main/linux-64::cffi-1.14.6-py39h400218f_0 charset-normalizer pkgs/main/noarch::charset-normalizer-2.0.4-pyhd3eb1b0_0 click pkgs/main/noarch::click-8.0.3-pyhd3eb1b0_0 cryptography pkgs/main/linux-64::cryptography-3.4.8-py39hd23ed53_0 dargs /noarch::dargs-0.2.6-pyh7a5ff2f_0 dataclasses pkgs/main/noarch::dataclasses-0.8-pyh6d0b6a4_7 deepmd-kit /linux-64::deepmd-kit-2.0.3-py39_0_cudaNone_cpu fftw pkgs/main/linux-64::fftw-3.3.9-h27cfd23_1 flatbuffers pkgs/main/linux-64::flatbuffers-2.0.0-h2531618_0 frozenlist pkgs/main/linux-64::frozenlist-1.2.0-py39h7f8727e_0 gast pkgs/main/noarch::gast-0.4.0-pyhd3eb1b0_0 giflib pkgs/main/linux-64::giflib-5.2.1-h7b6447c_0 google-auth pkgs/main/noarch::google-auth-1.33.0-pyhd3eb1b0_0 google-auth-oauth~ pkgs/main/noarch::google-auth-oauthlib-0.4.1-py_2 google-pasta pkgs/main/noarch::google-pasta-0.2.0-pyhd3eb1b0_0 grpcio pkgs/main/linux-64::grpcio-1.42.0-py39hce63b2e_0 gsl pkgs/main/linux-64::gsl-2.4-h14c3975_4 h5py pkgs/main/linux-64::h5py-3.6.0-py39ha0f2276_0 hdf5 pkgs/main/linux-64::hdf5-1.10.6-hb1b8bf9_0 icu pkgs/main/linux-64::icu-68.1-h2531618_0 idna pkgs/main/noarch::idna-3.3-pyhd3eb1b0_0 importlib-metadata pkgs/main/linux-64::importlib-metadata-4.8.2-py39h06a4308_0 intel-openmp pkgs/main/linux-64::intel-openmp-2021.4.0-h06a4308_3561 jpeg pkgs/main/linux-64::jpeg-9d-h7f8727e_0 keras-preprocessi~ pkgs/main/noarch::keras-preprocessing-1.1.2-pyhd3eb1b0_0 krb5 pkgs/main/linux-64::krb5-1.19.2-hac12032_0 lammps-dp /linux-64::lammps-dp-2.0.2-h9954876_3 ld_impl_linux-64 pkgs/main/linux-64::ld_impl_linux-64-2.35.1-h7274673_9 libcurl pkgs/main/linux-64::libcurl-7.80.0-h0b77cf5_0 libdeepmd /linux-64::libdeepmd-2.0.3-0_cudaNone_cpu libedit pkgs/main/linux-64::libedit-3.1.20210910-h7f8727e_0 libev pkgs/main/linux-64::libev-4.33-h7f8727e_1 libffi pkgs/main/linux-64::libffi-3.3-he6710b0_2 libgcc-ng pkgs/main/linux-64::libgcc-ng-9.3.0-h5101ec6_17 libgfortran-ng pkgs/main/linux-64::libgfortran-ng-7.5.0-ha8ba4b0_17 libgfortran4 pkgs/main/linux-64::libgfortran4-7.5.0-ha8ba4b0_17 libgomp pkgs/main/linux-64::libgomp-9.3.0-h5101ec6_17 libnghttp2 pkgs/main/linux-64::libnghttp2-1.46.0-hce63b2e_0 libopenblas pkgs/main/linux-64::libopenblas-0.3.13-h4367d64_0 libpng pkgs/main/linux-64::libpng-1.6.37-hbc83047_0 libprotobuf pkgs/main/linux-64::libprotobuf-3.14.0-h8c45485_0 libssh2 pkgs/main/linux-64::libssh2-1.9.0-h1ba5d50_1 libstdcxx-ng pkgs/main/linux-64::libstdcxx-ng-9.3.0-hd4cf53a_17 libtensorflow_cc /linux-64::libtensorflow_cc-2.5.0-cpu_cudaNone_0 markdown pkgs/main/linux-64::markdown-3.3.4-py39h06a4308_0 mkl pkgs/main/linux-64::mkl-2021.4.0-h06a4308_640 mkl-service pkgs/main/linux-64::mkl-service-2.4.0-py39h7f8727e_0 mkl_fft pkgs/main/linux-64::mkl_fft-1.3.1-py39hd3c417c_0 mkl_random pkgs/main/linux-64::mkl_random-1.2.2-py39h51133e4_0 mpi pkgs/main/linux-64::mpi-1.0-mpich mpich pkgs/main/linux-64::mpich-3.3.2-hc856adb_0 multidict pkgs/main/linux-64::multidict-5.1.0-py39h27cfd23_2 ncurses pkgs/main/linux-64::ncurses-6.3-h7f8727e_2 numpy pkgs/main/linux-64::numpy-1.21.2-py39h20f2e39_0 numpy-base pkgs/main/linux-64::numpy-base-1.21.2-py39h79a1101_0 oauthlib pkgs/main/noarch::oauthlib-3.1.1-pyhd3eb1b0_0 openssl pkgs/main/linux-64::openssl-1.1.1l-h7f8727e_0 opt_einsum pkgs/main/noarch::opt_einsum-3.3.0-pyhd3eb1b0_1 pip pkgs/main/linux-64::pip-21.2.4-py39h06a4308_0 plumed /linux-64::plumed-2.7.0-h15b89f4_0 protobuf pkgs/main/linux-64::protobuf-3.14.0-py39h2531618_1 pyasn1 pkgs/main/noarch::pyasn1-0.4.8-pyhd3eb1b0_0 pyasn1-modules pkgs/main/noarch::pyasn1-modules-0.2.8-py_0 pycparser pkgs/main/noarch::pycparser-2.21-pyhd3eb1b0_0 pyjwt pkgs/main/linux-64::pyjwt-2.1.0-py39h06a4308_0 pyopenssl pkgs/main/noarch::pyopenssl-21.0.0-pyhd3eb1b0_1 pysocks pkgs/main/linux-64::pysocks-1.7.1-py39h06a4308_0 python pkgs/main/linux-64::python-3.9.7-h12debd9_1 python-flatbuffers pkgs/main/noarch::python-flatbuffers-1.12-pyhd3eb1b0_0 python-hostlist /noarch::python-hostlist-1.21-pyh9f0ad1d_0 pyyaml pkgs/main/linux-64::pyyaml-6.0-py39h7f8727e_1 readline pkgs/main/linux-64::readline-8.1-h27cfd23_0 requests pkgs/main/noarch::requests-2.26.0-pyhd3eb1b0_0 requests-oauthlib pkgs/main/noarch::requests-oauthlib-1.3.0-py_0 rsa pkgs/main/noarch::rsa-4.7.2-pyhd3eb1b0_1 scipy pkgs/main/linux-64::scipy-1.7.1-py39h292c36d_2 setuptools pkgs/main/linux-64::setuptools-58.0.4-py39h06a4308_0 six pkgs/main/noarch::six-1.16.0-pyhd3eb1b0_0 snappy pkgs/main/linux-64::snappy-1.1.8-he6710b0_0 sqlite pkgs/main/linux-64::sqlite-3.36.0-hc218d9a_0 tensorboard pkgs/main/noarch::tensorboard-2.5.0-py_0 tensorboard-plugi~ pkgs/main/noarch::tensorboard-plugin-wit-1.6.0-py_0 tensorflow-base pkgs/main/linux-64::tensorflow-base-2.5.0-mkl_py39h35b2a3d_0 tensorflow-estima~ pkgs/main/noarch::tensorflow-estimator-2.5.0-pyh7b7c402_0 termcolor pkgs/main/linux-64::termcolor-1.1.0-py39h06a4308_1 tk pkgs/main/linux-64::tk-8.6.11-h1ccaba5_0 typing-extensions pkgs/main/noarch::typing-extensions-3.10.0.2-hd3eb1b0_0 typing_extensions pkgs/main/noarch::typing_extensions-3.10.0.2-pyh06a4308_0 tzdata pkgs/main/noarch::tzdata-2021e-hda174b7_0 urllib3 pkgs/main/noarch::urllib3-1.26.7-pyhd3eb1b0_0 wcmatch /noarch::wcmatch-8.2-pyhd8ed1ab_0 werkzeug pkgs/main/noarch::werkzeug-2.0.2-pyhd3eb1b0_0 wheel pkgs/main/noarch::wheel-0.35.1-pyhd3eb1b0_0 wrapt pkgs/main/linux-64::wrapt-1.13.3-py39h7f8727e_2 xz pkgs/main/linux-64::xz-5.2.5-h7b6447c_0 yaml pkgs/main/linux-64::yaml-0.2.5-h7b6447c_0 yarl pkgs/main/linux-64::yarl-1.6.3-py39h27cfd23_0 zipp pkgs/main/noarch::zipp-3.6.0-pyhd3eb1b0_0 zlib pkgs/main/linux-64::zlib-1.2.11-h7f8727e_4 ```

So strict gives again the libdeepmd 1.2.0 + libtensorflow_cc 2.1.0 + no plumed whereas the no-channel gives the tensforflow 2.5 (shouldnt it be 2.7 like the gpu?)

kianpu34593 commented 2 years ago

Hi,

I was trying to install the GPU version of deepmd suite on a headnode of computing cluster. After many attempts, I finally installed it successfully. I had to set the --no-channel-priority flag during the installation. Otherwise, I will have the conflict message even after I set. export CONDA_OVERRIDE_GLIBC="" export CONDA_OVERRIDE_CUDA=""

Here is my conda info:


    active env location : /home/jiankunp/softwares/miniconda3/envs/deepmd
            shell level : 3
       user config file : /home/jiankunp/.condarc
 populated config files : /home/jiankunp/.condarc
          conda version : 4.12.0
    conda-build version : not installed
         python version : 3.9.10.final.0
       virtual packages : __linux=3.10.0=0
                          __unix=0=0
                          __archspec=1=x86_64
       base environment : /home/jiankunp/softwares/miniconda3  (writable)
      conda av data dir : /home/jiankunp/softwares/miniconda3/etc/conda
  conda av metadata url : None
           channel URLs : https://conda.anaconda.org/conda-forge/linux-64
                          https://conda.anaconda.org/conda-forge/noarch
                          https://repo.anaconda.com/pkgs/main/linux-64
                          https://repo.anaconda.com/pkgs/main/noarch
                          https://repo.anaconda.com/pkgs/r/linux-64
                          https://repo.anaconda.com/pkgs/r/noarch
          package cache : /home/jiankunp/softwares/miniconda3/pkgs
                          /home/jiankunp/.conda/pkgs
       envs directories : /home/jiankunp/softwares/miniconda3/envs
                          /home/jiankunp/.conda/envs
               platform : linux-64
             user-agent : conda/4.12.0 requests/2.27.1 CPython/3.9.10 Linux/3.10.0-1160.59.1.el7.x86_64 centos/7.9.2009 glibc/2.17
                UID:GID : 1210:1212
             netrc file : /home/jiankunp/.netrc
           offline mode : False