CUDA_ERROR_INVALID_PTX: a PTX JIT compilation failed

[Chemwzd]

I executed the command mentioned in the tutorial: unigbsa-pipeline -i example/1ceb/1ceb_protein.pdb -l example/1ceb/1ceb_ligand.sdf -o BindingEnergy.csv However, I got an error during the execution. The error message states: WARNING - Failed to run simulation for ligand: 1ceb_ligand Through the command line, I found that the error might be caused by CUDA: CUDA_ERROR_INVALID_PTX: a PTX JIT compilation failed

I am using a PC equipped with 2 Quadro P4000 GPUs. I would appreciate your guidance on resolving this error.

Thank you for your help!

[Aunity]

To run the UniGBSA program, I recommend that you use GROMACS installed from Conda. Here are the steps you can follow:

conda create -n gbsa -c conda-forge acpype openmpi mpi4py gromacs
conda activate gbsa
pip install unigbsa gmx_MMPBSA>=1.5.6 lickit

To address the CUDA_ERROR_INVALID_PTX error, one solution that you can try is to run a minimization on the system using the following GROMACS command:

gmx mdrun -v -nt 1 -deffnm em

To see what will happen.