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Here post your question anand@anand-OMEN-by-HP-Gaming-Laptop-16-wf1xxx:~/Desktop/gmx_mpbsa$ conda env create -n MMPBSA --file env.yml
/home/anand/anaconda3/lib/python3.12/argparse.py:2006: FutureWarning: remote_definition is deprecated and will be removed in 25.9. Use conda env create --file=URL instead.
action(self, namespace, argument_values, option_string)
Channels:
- defaults
- conda-forge
Platform: linux-64
Collecting package metadata (repodata.json): done
Solving environment: failed
PackagesNotFoundError: The following packages are not available from current channels:
- pyqt5[version=‘<=6.6.1’]
- gmx-mmpbsa
Current channels:
To search for alternate channels that may provide the conda package you’re
looking for, navigate to
https://anaconda.org
and use the search bar at the top of the page.
anand@anand-OMEN-by-HP-Gaming-Laptop-16-wf1xxx:~/Desktop/gmx_mpbsa$ conda env create -n MMPBSA --file env.yml
/home/anand/anaconda3/lib/python3.12/argparse.py:2006: FutureWarning: remote_definition is deprecated and will be removed in 25.9. Use conda env create --file=URL instead.
action(self, namespace, argument_values, option_string)
Channels:
- defaults
- conda-forge
Platform: linux-64
Collecting package metadata (repodata.json): done
Solving environment: done
Downloading and Extracting Packages:
Preparing transaction: done
Verifying transaction: done
Executing transaction: -
To enable CUDA support, UCX requires the CUDA Runtime library (libcudart).
The library can be installed with the appropriate command below:
- For CUDA 11, run: conda install cudatoolkit cuda-version=11
- For CUDA 12, run: conda install cuda-cudart cuda-version=12
\
To enable CUDA support, please follow UCX’s instruction above.
To additionally enable NCCL support, run: conda install nccl
|
On Linux, Open MPI is built with CUDA awareness but it is disabled by default.
To enable it, please set the environment variable
OMPI_MCA_opal_cuda_support=true
before launching your MPI processes.
Equivalently, you can set the MCA parameter in the command line:
mpiexec --mca opal_cuda_support 1 …
Note that you might also need to set UCX_MEMTYPE_CACHE=n for CUDA awareness via
UCX. Please consult UCX documentation for further details.
done
Installing pip dependencies: / Ran pip subprocess with arguments:
[‘/home/anand/anaconda3/envs/MMPBSA/bin/python’, ‘-m’, ‘pip’, ‘install’, ‘-U’, ‘-r’, ‘/home/anand/Desktop/gmx_mpbsa/condaenv.rgyniwsf.requirements.txt’, ‘–exists-action=b’]
Pip subprocess output:
Collecting pyqt6==6.7.1 (from -r /home/anand/Desktop/gmx_mpbsa/condaenv.rgyniwsf.requirements.txt (line 1))
Downloading PyQt6-6.7.1-1-cp38-abi3-manylinux_2_28_x86_64.whl.metadata (2.1 kB)
Collecting PyQt6-sip<14,>=13.8 (from pyqt6==6.7.1->-r /home/anand/Desktop/gmx_mpbsa/condaenv.rgyniwsf.requirements.txt (line 1))
Downloading PyQt6_sip-13.9.1-cp311-cp311-manylinux_2_5_x86_64.manylinux1_x86_64.whl.metadata (420 bytes)
Collecting PyQt6-Qt6<6.8.0,>=6.7.0 (from pyqt6==6.7.1->-r /home/anand/Desktop/gmx_mpbsa/condaenv.rgyniwsf.requirements.txt (line 1))
Downloading PyQt6_Qt6-6.7.3-py3-none-manylinux_2_28_x86_64.whl.metadata (534 bytes)
Downloading PyQt6-6.7.1-1-cp38-abi3-manylinux_2_28_x86_64.whl (8.2 MB)
━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 8.2/8.2 MB 13.2 MB/s eta 0:00:00
Downloading PyQt6_Qt6-6.7.3-py3-none-manylinux_2_28_x86_64.whl (74.4 MB)
━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 74.4/74.4 MB 13.6 MB/s eta 0:00:00
Downloading PyQt6_sip-13.9.1-cp311-cp311-manylinux_2_5_x86_64.manylinux1_x86_64.whl (294 kB)
Installing collected packages: PyQt6-Qt6, PyQt6-sip, pyqt6
Successfully installed PyQt6-Qt6-6.7.3 PyQt6-sip-13.9.1 pyqt6-6.7.1
done
To activate this environment, use
$ conda activate MMPBSA
To deactivate an active environment, use
$ conda deactivate
anand@anand-OMEN-by-HP-Gaming-Laptop-16-wf1xxx:~/Desktop/gmx_mpbsa$ conda env list
conda environments:
base /home/anand/anaconda3
MMPBSA /home/anand/anaconda3/envs/MMPBSA
anand@anand-OMEN-by-HP-Gaming-Laptop-16-wf1xxx:~/Desktop/gmx_mpbsa$ conda activate MMPBSA
(MMPBSA) anand@anand-OMEN-by-HP-Gaming-Laptop-16-wf1xxx:~/Desktop/gmx_mpbsa$ gmx_MMPBSA_test
gmx_MMPBSA_test: command not found