François Bérenger

I only have bound constraints. On Mon, Jan 15, 2024 at 1:19 PM Oscar Dowson ***@***.***> wrote: > Do you have constraints? stogo does not support constraints other than >...

Can reproduce by: ```bash #!/bin/bash export PATH=/usr/local/cuda-9.2/bin:${PATH} export LD_LIBRARY_PATH=/usr/local/cuda-9.2/lib64:${HOME}/src/ASE_ANI/lib:${LD_LIBRARY_PATH} export PYTHONPATH=${HOME}/src/ASE_ANI/lib:${PYTHONPATH} source bashrc_example.sh python3 examples/ani_quicktest.py ```

The cluster node I am using uses Ubuntu 22.04.3 LTS; if that helps.

I am stuck with this one; any help very welcome.

Some content for it: ```bash sudo apt install libnvidia-compute nvidia-compute-utils pip3 install --upgrade --user ase ```

```bash wget https://sourceforge.net/projects/boost/files/boost/1.63.0/boost_1_63_0.tar.bz2 tar xjf boost_1_63_0.tar.bz2 cd boost_1_63_0 ./b2 -j `getconf _NPROCESSORS_ONLN` ```

https://developer.nvidia.com/cuda-92-download-archive

You can reproduce with this script: ```bash #!/bin/bash source bashrc_example.sh export PATH=/usr/local/cuda-9.2/bin:${PATH} export LD_LIBRARY_PATH=/usr/local/cuda-9.2/lib64:${HOME}/src/ASE_ANI/lib:${LD_LIBRARY_PATH} python3 examples/ani_quicktest.py ```

export PYTHONPATH=${HOME}/src/ASE_ANI/lib:${PYTHONPATH} might solve this problem

Fixed by: ```bash #!/bin/bash export PATH=/usr/local/cuda-9.2/bin:${PATH} export LD_LIBRARY_PATH=/usr/local/cuda-9.2/lib64:${HOME}/src/ASE_ANI/lib:${LD_LIBRARY_PATH} export PYTHONPATH=${HOME}/src/ASE_ANI/lib:${PYTHONPATH} source bashrc_example.sh python3 examples/ani_quicktest.py ``` You might want to include this script and call it test.sh.