I am using Gromacs 2019.6 on a single node to run Tutorial, I set "gmx_bin_run=mpirun gmx_mpi" in step2.ini
when running runall.sh on Page 5, it gives the error below, i.e. it cannot pass NVE step,
However, if I set "gmx_bin_run=mpirun -np 24 gmx_mpi" in step2.ini, it can go till Rerun step for multiple directory rerunning,
but fails with error "Mpirun does not support recursive call", ....
I wonder how I could set this gmx_bin_run, if it does not specify "-np #", it would lead to errors for domain decomposition and perhaps occupy all the ranks on a single node.
luancarvalhomartins
commented
1 year ago
Dear all,
I am using Gromacs 2019.6 on a single node to run Tutorial, I set "gmx_bin_run=mpirun gmx_mpi" in step2.ini
when running runall.sh on Page 5, it gives the error below, i.e. it cannot pass NVE step,
However, if I set "gmx_bin_run=mpirun -np 24 gmx_mpi" in step2.ini, it can go till Rerun step for multiple directory rerunning, but fails with error "Mpirun does not support recursive call", ....
I wonder how I could set this gmx_bin_run, if it does not specify "-np #", it would lead to errors for domain decomposition and perhaps occupy all the ranks on a single node.