[gmx-users] gmx5.0.2 with GPU acceleration problem

[Wayne Liang]

Dear Users,

I have encountered a problem that mdrun always crashes with the following
msg, when I run it on more than 32 nodes:

Software inconsistency error:

Limiting the number of GPUs to <1 doesn't make sense (detected 1, 0
requested)!

For more information and tips for troubleshooting, please check the GROMACS

website at http://www.gromacs.org/Documentation/Errors


My submission script:

#!/bin/bash -l

#SBATCH --job-name test-gpu

#SBATCH --nodes 32

#SBATCH --cpus-per-task 8

#SBATCH --ntasks-per-node 1

#SBATCH --time 01:00:00


GMX=/apps/daint/gromacs/5.0.2/gnu_482/bin


cd $SLURM_SUBMIT_DIR/

export OMP_NUM_THREADS=8

aprun -n 32 -N 1 -d 8 $GMX/mdrun_mpi

However, using option -nb cpu (bypass GPU acceleration), there is no any
problem.
I have searched online, including mailing list. There is not much
information about it.

Thanks very much for any response.

Best,

Chungwen