GROMACS version: 2023.2
GROMACS modification: No
Hello everyone,
I have an issue with an HPC cluster where the simulation is not writing any trajectories, but the wall time keeps running.
I have checked with two versions of GROMACS installed on the cluster as follows:
- 2023.2: intel-oneapi-2023, mpi, single (MPI, single-precision, MKL + Intel oneAPI 2023)
- 2023.2: intel-oneapi-2023, single, thread (threads, single-precision, MKL + Intel oneAPI 2023)
The issue I found (tested)/ is with two tpr files, and the whole simulation systems were built from CHARMM-GUI. I have also repeated the simulations on another machine, and they completed successfully. I have attached the output file; please let me know if you need any more details.
HPC having older version of gromacs (~2018), which works fine.
*.out file