Rakesh Ramachandran

Thanks @benmwebb for looking up regarding this. Yes this is exactly what I had in mind, was not aware of this option earlier. I was thinking more in terms of...

@benmwebb I forgot to mention there is also gmxapi (https://academic.oup.com/bioinformatics/advance-article/doi/10.1093/bioinformatics/bty484/5038467) python interfaced to Gromacs engine which might also be an attractive option.

Hi, I was able to resolve the previous issue but now get the following issue. Is it because of the cuda version, I am using Cuda 7.5. CMake Warning (dev)...

I am attaching the cmake build folder here. The command I used for compilation was  [build.tar.gz](https://github.com/user-attachments/files/15776359/build.tar.gz)

I was able to compile and the GPU flag is available now. When I use the --gpu 1 flag I get `Segmentation fault (core dumped)`. If I don't use the...

It is CUDA Version: 12.0 with A100 GPU and Driver Version: 525.105.17. OS is Ubuntu 18.04.6 LTS and x86_64 architecture.

``` MMseqs Version: GITDIR-NOTFOUND Use GPU 1 Path to ProstT5 weights/ Chain name mode 0 Write mapping file 0 Mask b-factor threshold 0 Coord store mode 2 Write lookup file...

These are the files in the model directory. 

 Same error as previously for the conda library compiled Foldseek GPU version with the test file you provided. I also noticed while using the nvidia-smi command that the GPU...

I am getting an error while compiling now. ``` /opt/conda/envs/foldseek-prostt5/bin/../lib/gcc/x86_64-conda-linux-gnu/12.3.0/../../../../x86_64-conda-linux-gnu/bin/ld: cannot find -lblock-aligner-c: No such file or directory collect2: error: ld returned 1 exit status src/CMakeFiles/foldseek.dir/build.make:121: recipe for target 'src/foldseek'...