Mpirun for mdrun

GROMACS version: 2021.5
GROMACS modification: Yes -DGMX_THREAD_MPI=ON
Here post your question:

I compiled GROMACS with thread-MPI so I can use the image on LSF and I also compiled openMPI with LSF. I am getting the canonical Cannot rename checkpoint file; maybe you are out of disk space?

Me and my infrastructure team have tried many things but no fix. I am running on 4 V100 Tesla GPUs and the command runs like:

/usr/local/bin/mpirun -np 24 /usr/local/gromacs/bin/gmx mdrun -deffnm md_0_1 -ntmpi 8 -ntomp 3 -npme 4 -ntomp_pme 1 -nb gpu

I am also going to try running with -cpi -noappend but let me know how I can attached my Dockerfile if that will help. Image is ‘kboltonlab/test_cuda:1.4’
/usr/local/bin/mpirun -np 24 /usr/local/gromacs/bin/gmx mdrun -deffnm md_0_1 -ntmpi 8 -ntomp 3 -npme 4 -ntomp_pme 1 -nb gpu -cpi -noappend