In [1]:
!wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh -O Miniconda3-latest-Linux-x86_64.sh
--2023-07-18 20:26:40-- https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh Resolving repo.anaconda.com (repo.anaconda.com)... 104.16.131.3, 104.16.130.3, 2606:4700::6810:8303, ... Connecting to repo.anaconda.com (repo.anaconda.com)|104.16.131.3|:443... connected. HTTP request sent, awaiting response... 200 OK Length: 103219356 (98M) [application/x-sh] Saving to: ‘Miniconda3-latest-Linux-x86_64.sh’ Miniconda3-latest-L 100%[===================>] 98.44M 214MB/s in 0.5s 2023-07-18 20:26:41 (214 MB/s) - ‘Miniconda3-latest-Linux-x86_64.sh’ saved [103219356/103219356]
In [2]:
!sh Miniconda3-latest-Linux-x86_64.sh -b
PREFIX=/root/miniconda3
Unpacking payload ...
Installing base environment...
Downloading and Extracting Packages
Downloading and Extracting Packages
Preparing transaction: - \ | / - \ | / - done
Executing transaction: | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / done
installation finished.
WARNING:
You currently have a PYTHONPATH environment variable set. This may cause
unexpected behavior when running the Python interpreter in Miniconda3.
For best results, please verify that your PYTHONPATH only points to
directories of packages that are compatible with the Python interpreter
in Miniconda3: /root/miniconda3
In [3]:
%%bash
cat <<EOT > in.lmp
units metal
boundary p p p
atom_style atomic
pair_style deepmd a.pb
EOT
In [4]:
%%bash
eval "$(/root/miniconda3/bin/conda shell.bash hook)"
conda create libdeepmd=*=*cpu lammps -c https://conda.deepmodeling.com -n deepmd -y
conda activate deepmd
lmp -in in.lmp
Collecting package metadata (current_repodata.json): ...working... done
Solving environment: ...working... unsuccessful attempt using repodata from current_repodata.json, retrying with next repodata source.
Collecting package metadata (repodata.json): ...working... done
Solving environment: ...working... done
## Package Plan ##
environment location: /root/miniconda3/envs/deepmd
added / updated specs:
- lammps
- libdeepmd[build=*cpu]
The following packages will be downloaded:
package | build
---------------------------|-----------------
abseil-cpp-20211102.0 | hd4dd3e8_0 1020 KB
blas-1.0 | mkl 6 KB
fftw-3.3.9 | h27cfd23_1 2.3 MB
giflib-5.2.1 | h5eee18b_3 80 KB
gsl-2.7.1 | h6e86dc7_1 2.2 MB
hdf5-1.10.6 | hb1b8bf9_0 3.7 MB
icu-68.1 | h2531618_0 11.8 MB
intel-openmp-2023.1.0 | hdb19cb5_46305 17.1 MB
jpeg-9e | h5eee18b_1 262 KB
jsoncpp-1.9.4 | hff7bd54_2 150 KB
krb5-1.19.4 | h568e23c_0 1.3 MB
lammps-20220623.4 | hf349665_1 15.2 MB https://conda.deepmodeling.com
libcurl-7.88.1 | h91b91d3_0 383 KB
libdeepmd-2.2.2 | 1_cudaNone_cpu 764 KB https://conda.deepmodeling.com
libgfortran-ng-7.5.0 | ha8ba4b0_17 22 KB
libgfortran4-7.5.0 | ha8ba4b0_17 995 KB
libnghttp2-1.52.0 | ha637b67_1 671 KB
libopenblas-0.3.18 | hf726d26_0 4.9 MB
libpng-1.6.39 | h5eee18b_0 304 KB
libprotobuf-3.20.3 | he621ea3_0 2.4 MB
libssh2-1.10.0 | h37d81fd_2 292 KB
libtensorflow_cc-2.9.0 | cpu_h681ccd4_0 100.6 MB https://conda.deepmodeling.com
mkl-2023.1.0 | h6d00ec8_46342 171.5 MB
mkl-service-2.4.0 | py310h5eee18b_1 54 KB
mkl_fft-1.3.6 | py310h1128e8f_1 207 KB
mkl_random-1.2.2 | py310h1128e8f_1 284 KB
mpi-1.0 | mpich 13 KB
mpi4py-3.1.3 | py310h21fafdc_1 2.4 MB https://conda.deepmodeling.com
mpich-3.3.2 | hc856adb_0 3.8 MB
numpy-1.25.0 | py310h5f9d8c6_0 12 KB
numpy-base-1.25.0 | py310hb5e798b_0 7.0 MB
openssl-1.1.1u | h7f8727e_0 3.7 MB
pip-23.1.2 | py310h06a4308_0 2.6 MB
plumed-2.8.0 | h5980d18_1 5.1 MB https://conda.deepmodeling.com
pylammps-20220623.4 | pyh29e1a88_1 41 KB https://conda.deepmodeling.com
python-3.10.12 | h7a1cb2a_0 26.8 MB
setuptools-67.8.0 | py310h06a4308_0 1.0 MB
snappy-1.1.9 | h295c915_0 636 KB
tbb-2021.8.0 | hdb19cb5_0 1.6 MB
wheel-0.38.4 | py310h06a4308_0 64 KB
------------------------------------------------------------
Total: 393.4 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-5.1-1_gnu
abseil-cpp pkgs/main/linux-64::abseil-cpp-20211102.0-hd4dd3e8_0
blas pkgs/main/linux-64::blas-1.0-mkl
bzip2 pkgs/main/linux-64::bzip2-1.0.8-h7b6447c_0
c-ares pkgs/main/linux-64::c-ares-1.19.0-h5eee18b_0
ca-certificates pkgs/main/linux-64::ca-certificates-2023.05.30-h06a4308_0
fftw pkgs/main/linux-64::fftw-3.3.9-h27cfd23_1
giflib pkgs/main/linux-64::giflib-5.2.1-h5eee18b_3
gsl pkgs/main/linux-64::gsl-2.7.1-h6e86dc7_1
hdf5 pkgs/main/linux-64::hdf5-1.10.6-hb1b8bf9_0
icu pkgs/main/linux-64::icu-68.1-h2531618_0
intel-openmp pkgs/main/linux-64::intel-openmp-2023.1.0-hdb19cb5_46305
jpeg pkgs/main/linux-64::jpeg-9e-h5eee18b_1
jsoncpp pkgs/main/linux-64::jsoncpp-1.9.4-hff7bd54_2
krb5 pkgs/main/linux-64::krb5-1.19.4-h568e23c_0
lammps /linux-64::lammps-20220623.4-hf349665_1
ld_impl_linux-64 pkgs/main/linux-64::ld_impl_linux-64-2.38-h1181459_1
libcurl pkgs/main/linux-64::libcurl-7.88.1-h91b91d3_0
libdeepmd /linux-64::libdeepmd-2.2.2-1_cudaNone_cpu
libedit pkgs/main/linux-64::libedit-3.1.20221030-h5eee18b_0
libev pkgs/main/linux-64::libev-4.33-h7f8727e_1
libffi pkgs/main/linux-64::libffi-3.4.4-h6a678d5_0
libgcc-ng pkgs/main/linux-64::libgcc-ng-11.2.0-h1234567_1
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-11.2.0-h1234567_1
libnghttp2 pkgs/main/linux-64::libnghttp2-1.52.0-ha637b67_1
libopenblas pkgs/main/linux-64::libopenblas-0.3.18-hf726d26_0
libpng pkgs/main/linux-64::libpng-1.6.39-h5eee18b_0
libprotobuf pkgs/main/linux-64::libprotobuf-3.20.3-he621ea3_0
libssh2 pkgs/main/linux-64::libssh2-1.10.0-h37d81fd_2
libstdcxx-ng pkgs/main/linux-64::libstdcxx-ng-11.2.0-h1234567_1
libtensorflow_cc /linux-64::libtensorflow_cc-2.9.0-cpu_h681ccd4_0
libuuid pkgs/main/linux-64::libuuid-1.41.5-h5eee18b_0
mkl pkgs/main/linux-64::mkl-2023.1.0-h6d00ec8_46342
mkl-service pkgs/main/linux-64::mkl-service-2.4.0-py310h5eee18b_1
mkl_fft pkgs/main/linux-64::mkl_fft-1.3.6-py310h1128e8f_1
mkl_random pkgs/main/linux-64::mkl_random-1.2.2-py310h1128e8f_1
mpi pkgs/main/linux-64::mpi-1.0-mpich
mpi4py /linux-64::mpi4py-3.1.3-py310h21fafdc_1
mpich pkgs/main/linux-64::mpich-3.3.2-hc856adb_0
ncurses pkgs/main/linux-64::ncurses-6.4-h6a678d5_0
numpy pkgs/main/linux-64::numpy-1.25.0-py310h5f9d8c6_0
numpy-base pkgs/main/linux-64::numpy-base-1.25.0-py310hb5e798b_0
openssl pkgs/main/linux-64::openssl-1.1.1u-h7f8727e_0
pip pkgs/main/linux-64::pip-23.1.2-py310h06a4308_0
plumed /linux-64::plumed-2.8.0-h5980d18_1
pylammps /noarch::pylammps-20220623.4-pyh29e1a88_1
python pkgs/main/linux-64::python-3.10.12-h7a1cb2a_0
readline pkgs/main/linux-64::readline-8.2-h5eee18b_0
setuptools pkgs/main/linux-64::setuptools-67.8.0-py310h06a4308_0
snappy pkgs/main/linux-64::snappy-1.1.9-h295c915_0
sqlite pkgs/main/linux-64::sqlite-3.41.2-h5eee18b_0
tbb pkgs/main/linux-64::tbb-2021.8.0-hdb19cb5_0
tk pkgs/main/linux-64::tk-8.6.12-h1ccaba5_0
tzdata pkgs/main/noarch::tzdata-2023c-h04d1e81_0
wheel pkgs/main/linux-64::wheel-0.38.4-py310h06a4308_0
xz pkgs/main/linux-64::xz-5.4.2-h5eee18b_0
zlib pkgs/main/linux-64::zlib-1.2.13-h5eee18b_0
Downloading and Extracting Packages
libssh2-1.10.0 | 292 KB | | 0%
blas-1.0 | 6 KB | | 0%
jsoncpp-1.9.4 | 150 KB | | 0%
libtensorflow_cc-2.9 | 100.6 MB | | 0%
setuptools-67.8.0 | 1.0 MB | | 0%
libdeepmd-2.2.2 | 764 KB | | 0%
pip-23.1.2 | 2.6 MB | | 0%
libprotobuf-3.20.3 | 2.4 MB | | 0%
numpy-base-1.25.0 | 7.0 MB | | 0%
mkl_random-1.2.2 | 284 KB | | 0%
fftw-3.3.9 | 2.3 MB | | 0%
numpy-1.25.0 | 12 KB | | 0%
jpeg-9e | 262 KB | | 0%
mkl-2023.1.0 | 171.5 MB | | 0%
mpi4py-3.1.3 | 2.4 MB | | 0%
libnghttp2-1.52.0 | 671 KB | | 0%
giflib-5.2.1 | 80 KB | | 0%
pylammps-20220623.4 | 41 KB | | 0%
libopenblas-0.3.18 | 4.9 MB | | 0%
libssh2-1.10.0 | 292 KB | 5 | 5%
blas-1.0 | 6 KB | ########## | 100%
blas-1.0 | 6 KB | ########## | 100%
pip-23.1.2 | 2.6 MB | | 1%
setuptools-67.8.0 | 1.0 MB | 1 | 2%
libprotobuf-3.20.3 | 2.4 MB | | 1%
pip-23.1.2 | 2.6 MB | ########3 | 84%
jsoncpp-1.9.4 | 150 KB | # | 11%
numpy-base-1.25.0 | 7.0 MB | | 0%
libprotobuf-3.20.3 | 2.4 MB | ########6 | 87%
libssh2-1.10.0 | 292 KB | ########## | 100%
numpy-1.25.0 | 12 KB | ########## | 100%
numpy-base-1.25.0 | 7.0 MB | ##9 | 29%
jpeg-9e | 262 KB | 6 | 6%
mkl-2023.1.0 | 171.5 MB | | 0%
fftw-3.3.9 | 2.3 MB | | 1%
numpy-base-1.25.0 | 7.0 MB | #####9 | 60%
mkl-2023.1.0 | 171.5 MB | 1 | 1%
fftw-3.3.9 | 2.3 MB | ## | 20%
numpy-base-1.25.0 | 7.0 MB | #########6 | 96%
mkl-2023.1.0 | 171.5 MB | 2 | 3%
fftw-3.3.9 | 2.3 MB | ######1 | 62%
libnghttp2-1.52.0 | 671 KB | 2 | 2%
mkl-2023.1.0 | 171.5 MB | 3 | 4%
giflib-5.2.1 | 80 KB | #9 | 20%
mkl-2023.1.0 | 171.5 MB | 5 | 5%
mkl-2023.1.0 | 171.5 MB | 6 | 7%
mkl-2023.1.0 | 171.5 MB | 8 | 9%
setuptools-67.8.0 | 1.0 MB | ########## | 100%
setuptools-67.8.0 | 1.0 MB | ########## | 100%
mkl-2023.1.0 | 171.5 MB | # | 11%
jsoncpp-1.9.4 | 150 KB | ########## | 100%
jsoncpp-1.9.4 | 150 KB | ########## | 100%
mkl-2023.1.0 | 171.5 MB | #2 | 13%
mpi4py-3.1.3 | 2.4 MB | | 1%
mkl-2023.1.0 | 171.5 MB | #4 | 14%
mpi4py-3.1.3 | 2.4 MB | 5 | 5%
mkl-2023.1.0 | 171.5 MB | #6 | 16%
libprotobuf-3.20.3 | 2.4 MB | ########## | 100%
mpi4py-3.1.3 | 2.4 MB | # | 11%
mkl-2023.1.0 | 171.5 MB | #8 | 18%
mkl_random-1.2.2 | 284 KB | ########## | 100%
mkl_random-1.2.2 | 284 KB | ########## | 100%
libdeepmd-2.2.2 | 764 KB | 2 | 2%
numpy-1.25.0 | 12 KB | ########## | 100%
mpi4py-3.1.3 | 2.4 MB | ##2 | 22%
mkl-2023.1.0 | 171.5 MB | ## | 21%
jpeg-9e | 262 KB | ########## | 100%
jpeg-9e | 262 KB | ########## | 100%
libdeepmd-2.2.2 | 764 KB | 6 | 6%
mkl-2023.1.0 | 171.5 MB | ##2 | 23%
mpi4py-3.1.3 | 2.4 MB | ###7 | 37%
mpi4py-3.1.3 | 2.4 MB | ######4 | 65%
mkl-2023.1.0 | 171.5 MB | ##4 | 25%
libdeepmd-2.2.2 | 764 KB | #4 | 15%
libopenblas-0.3.18 | 4.9 MB | | 0%
libdeepmd-2.2.2 | 764 KB | ##9 | 29%
pip-23.1.2 | 2.6 MB | ########## | 100%
mkl-2023.1.0 | 171.5 MB | ##6 | 27%
libtensorflow_cc-2.9 | 100.6 MB | | 0%
libopenblas-0.3.18 | 4.9 MB | ####8 | 48%
libdeepmd-2.2.2 | 764 KB | ####6 | 46%
mkl-2023.1.0 | 171.5 MB | ##8 | 29%
libtensorflow_cc-2.9 | 100.6 MB | | 0%
libopenblas-0.3.18 | 4.9 MB | #########3 | 93%
libdeepmd-2.2.2 | 764 KB | #######5 | 75%
... (more hidden) ...
mkl-2023.1.0 | 171.5 MB | ### | 30%
pylammps-20220623.4 | 41 KB | ###9 | 39%
libtensorflow_cc-2.9 | 100.6 MB | | 0%
... (more hidden) ...
libtensorflow_cc-2.9 | 100.6 MB | | 0%
... (more hidden) ...
mkl-2023.1.0 | 171.5 MB | ###1 | 32%
libtensorflow_cc-2.9 | 100.6 MB | | 0%
... (more hidden) ...
mkl-2023.1.0 | 171.5 MB | ###3 | 33%
fftw-3.3.9 | 2.3 MB | ########## | 100%
fftw-3.3.9 | 2.3 MB | ########## | 100%
libtensorflow_cc-2.9 | 100.6 MB | | 1%
... (more hidden) ...
mkl-2023.1.0 | 171.5 MB | ###4 | 35%
libtensorflow_cc-2.9 | 100.6 MB | 1 | 1%
... (more hidden) ...
libnghttp2-1.52.0 | 671 KB | ########## | 100%
libnghttp2-1.52.0 | 671 KB | ########## | 100%
mkl-2023.1.0 | 171.5 MB | ###6 | 36%
libtensorflow_cc-2.9 | 100.6 MB | 1 | 1%
... (more hidden) ...
giflib-5.2.1 | 80 KB | ########## | 100%
giflib-5.2.1 | 80 KB | ########## | 100%
mkl-2023.1.0 | 171.5 MB | ###7 | 37%
libtensorflow_cc-2.9 | 100.6 MB | 2 | 2%
mkl-2023.1.0 | 171.5 MB | ###8 | 39%
... (more hidden) ...
libtensorflow_cc-2.9 | 100.6 MB | 3 | 3%
mkl-2023.1.0 | 171.5 MB | ###9 | 40%
mkl-2023.1.0 | 171.5 MB | ####1 | 41%
libtensorflow_cc-2.9 | 100.6 MB | 3 | 4%
mkl-2023.1.0 | 171.5 MB | ####2 | 43%
libtensorflow_cc-2.9 | 100.6 MB | 5 | 6%
mkl-2023.1.0 | 171.5 MB | ####4 | 44%
libtensorflow_cc-2.9 | 100.6 MB | 7 | 7%
mkl-2023.1.0 | 171.5 MB | ####5 | 46%
libtensorflow_cc-2.9 | 100.6 MB | 9 | 10%
libtensorflow_cc-2.9 | 100.6 MB | #1 | 12%
mkl-2023.1.0 | 171.5 MB | ####7 | 47%
mkl-2023.1.0 | 171.5 MB | ####8 | 49%
libtensorflow_cc-2.9 | 100.6 MB | #3 | 14%
mkl-2023.1.0 | 171.5 MB | ##### | 51%
libtensorflow_cc-2.9 | 100.6 MB | #5 | 16%
mkl-2023.1.0 | 171.5 MB | #####2 | 52%
libtensorflow_cc-2.9 | 100.6 MB | #8 | 19%
mkl-2023.1.0 | 171.5 MB | #####4 | 54%
mkl-2023.1.0 | 171.5 MB | #####6 | 56%
libtensorflow_cc-2.9 | 100.6 MB | ## | 21%
mkl-2023.1.0 | 171.5 MB | #####8 | 58%
mkl-2023.1.0 | 171.5 MB | #####9 | 60%
libtensorflow_cc-2.9 | 100.6 MB | ##2 | 22%
mkl-2023.1.0 | 171.5 MB | ######1 | 61%
libtensorflow_cc-2.9 | 100.6 MB | ##4 | 25%
mkl-2023.1.0 | 171.5 MB | ######2 | 63%
libtensorflow_cc-2.9 | 100.6 MB | ##7 | 27%
mkl-2023.1.0 | 171.5 MB | ######4 | 64%
libtensorflow_cc-2.9 | 100.6 MB | ##9 | 30%
mkl-2023.1.0 | 171.5 MB | ######5 | 66%
libtensorflow_cc-2.9 | 100.6 MB | ###1 | 32%
mkl-2023.1.0 | 171.5 MB | ######7 | 67%
mkl-2023.1.0 | 171.5 MB | ######8 | 69%
mkl-2023.1.0 | 171.5 MB | ####### | 70%
numpy-base-1.25.0 | 7.0 MB | ########## | 100%
mkl-2023.1.0 | 171.5 MB | #######1 | 72%
libtensorflow_cc-2.9 | 100.6 MB | ###3 | 34%
mkl-2023.1.0 | 171.5 MB | #######3 | 74%
libtensorflow_cc-2.9 | 100.6 MB | ###6 | 36%
mkl-2023.1.0 | 171.5 MB | #######5 | 75%
libtensorflow_cc-2.9 | 100.6 MB | ###9 | 40%
mkl-2023.1.0 | 171.5 MB | #######7 | 77%
libtensorflow_cc-2.9 | 100.6 MB | ####3 | 44%
mkl-2023.1.0 | 171.5 MB | #######9 | 80%
libtensorflow_cc-2.9 | 100.6 MB | ####6 | 47%
libopenblas-0.3.18 | 4.9 MB | ########## | 100%
mpi4py-3.1.3 | 2.4 MB | ########## | 100%
mpi4py-3.1.3 | 2.4 MB | ########## | 100%
mkl-2023.1.0 | 171.5 MB | ########1 | 82%
libtensorflow_cc-2.9 | 100.6 MB | ####9 | 50%
pylammps-20220623.4 | 41 KB | ########## | 100%
pylammps-20220623.4 | 41 KB | ########## | 100%
mkl-2023.1.0 | 171.5 MB | ########3 | 83%
libtensorflow_cc-2.9 | 100.6 MB | #####2 | 53%
libdeepmd-2.2.2 | 764 KB | ########## | 100%
libdeepmd-2.2.2 | 764 KB | ########## | 100%
mkl-2023.1.0 | 171.5 MB | ########5 | 85%
libtensorflow_cc-2.9 | 100.6 MB | #####5 | 56%
mkl-2023.1.0 | 171.5 MB | ########6 | 87%
libtensorflow_cc-2.9 | 100.6 MB | #####9 | 59%
mkl-2023.1.0 | 171.5 MB | ########8 | 88%
libtensorflow_cc-2.9 | 100.6 MB | ######2 | 62%
libtensorflow_cc-2.9 | 100.6 MB | ######5 | 65%
mkl-2023.1.0 | 171.5 MB | ######### | 90%
mkl-2023.1.0 | 171.5 MB | #########1 | 92%
libtensorflow_cc-2.9 | 100.6 MB | ######8 | 68%
mkl-2023.1.0 | 171.5 MB | #########3 | 93%
libtensorflow_cc-2.9 | 100.6 MB | ####### | 71%
mkl-2023.1.0 | 171.5 MB | #########5 | 95%
libtensorflow_cc-2.9 | 100.6 MB | #######3 | 74%
mkl-2023.1.0 | 171.5 MB | #########6 | 97%
libtensorflow_cc-2.9 | 100.6 MB | #######6 | 77%
mkl-2023.1.0 | 171.5 MB | #########8 | 99%
libtensorflow_cc-2.9 | 100.6 MB | #######9 | 79%
libtensorflow_cc-2.9 | 100.6 MB | ########3 | 84%
libtensorflow_cc-2.9 | 100.6 MB | ########8 | 89%
libtensorflow_cc-2.9 | 100.6 MB | #########4 | 94%
libtensorflow_cc-2.9 | 100.6 MB | #########8 | 99%
... (more hidden) ...
mkl-2023.1.0 | 171.5 MB | ########## | 100%
libtensorflow_cc-2.9 | 100.6 MB | ########## | 100%
Preparing transaction: ...working... done
Verifying transaction: ...working... done
Executing transaction: ...working... done
#
# To activate this environment, use
#
# $ conda activate deepmd
#
# To deactivate an active environment, use
#
# $ conda deactivate
LAMMPS (23 Jun 2022 - Update 4)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
Loaded 1 plugins from /root/miniconda3/envs/deepmd/lib/deepmd_lmp
Summary of lammps deepmd module ...
>>> Info of deepmd-kit:
installed to: /root/miniconda3/envs/deepmd
source: v2.2.2
source branch: HEAD
source commit: 92ca097b
source commit at: 2023-05-24 13:45:03 +0800
surpport model ver.:1.1
build variant: cpu
build with tf inc: /root/miniconda3/envs/deepmd/include;/root/miniconda3/envs/deepmd/include
build with tf lib: /root/miniconda3/envs/deepmd/lib/libtensorflow_cc.so
set tf intra_op_parallelism_threads: 0
set tf inter_op_parallelism_threads: 0
>>> Info of lammps module:
use deepmd-kit at: /root/miniconda3/envs/deepmdNOT_FOUND: a.pb; No such file or directory
ERROR on proc 0: DeePMD-kit C API Error: DeePMD-kit Error: TensorFlow Error: NOT_FOUND: a.pb; No such file or directory (/home/conda/feedstock_root/build_artifacts/libdeepmd_1689710008919/work/source/lmp/pair_deepmd.cpp:838)
Last command: pair_style deepmd a.pb
DeePMD-kit WARNING: Environmental variable TF_INTRA_OP_PARALLELISM_THREADS is not set. Tune TF_INTRA_OP_PARALLELISM_THREADS for the best performance. See https://deepmd.rtfd.io/parallelism/ for more information. DeePMD-kit WARNING: Environmental variable TF_INTER_OP_PARALLELISM_THREADS is not set. Tune TF_INTER_OP_PARALLELISM_THREADS for the best performance. See https://deepmd.rtfd.io/parallelism/ for more information. DeePMD-kit WARNING: Environmental variable OMP_NUM_THREADS is not set. Tune OMP_NUM_THREADS for the best performance. See https://deepmd.rtfd.io/parallelism/ for more information. application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 [unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1 : system msg for write_line failure : Bad file descriptor
--------------------------------------------------------------------------- CalledProcessError Traceback (most recent call last) <ipython-input-4-9c1865f74af4> in <cell line: 1>() ----> 1 get_ipython().run_cell_magic('bash', '', 'eval "$(/root/miniconda3/bin/conda shell.bash hook)"\nconda create libdeepmd=*=*cpu lammps -c https://conda.deepmodeling.com -n deepmd -y\nconda activate deepmd\nlmp -in in.lmp\n') /usr/local/lib/python3.10/dist-packages/google/colab/_shell.py in run_cell_magic(self, magic_name, line, cell) 332 if line and not cell: 333 cell = ' ' --> 334 return super().run_cell_magic(magic_name, line, cell) 335 336 /usr/local/lib/python3.10/dist-packages/IPython/core/interactiveshell.py in run_cell_magic(self, magic_name, line, cell) 2471 with self.builtin_trap: 2472 args = (magic_arg_s, cell) -> 2473 result = fn(*args, **kwargs) 2474 return result 2475 /usr/local/lib/python3.10/dist-packages/IPython/core/magics/script.py in named_script_magic(line, cell) 140 else: 141 line = script --> 142 return self.shebang(line, cell) 143 144 # write a basic docstring: <decorator-gen-103> in shebang(self, line, cell) /usr/local/lib/python3.10/dist-packages/IPython/core/magic.py in <lambda>(f, *a, **k) 185 # but it's overkill for just that one bit of state. 186 def magic_deco(arg): --> 187 call = lambda f, *a, **k: f(*a, **k) 188 189 if callable(arg): /usr/local/lib/python3.10/dist-packages/IPython/core/magics/script.py in shebang(self, line, cell) 243 sys.stderr.flush() 244 if args.raise_error and p.returncode!=0: --> 245 raise CalledProcessError(p.returncode, cell, output=out, stderr=err) 246 247 def _run_script(self, p, cell, to_close): CalledProcessError: Command 'b'eval "$(/root/miniconda3/bin/conda shell.bash hook)"\nconda create libdeepmd=*=*cpu lammps -c https://conda.deepmodeling.com -n deepmd -y\nconda activate deepmd\nlmp -in in.lmp\n'' returned non-zero exit status 1.