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[lammps-users] issue running lennard/mdf when using gpu acceleration for other pair_style commands
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[lammps-users] issue running lennard/mdf when using gpu acceleration for other pair_style commands

From: riccardo innocenti <riccardo-1990@...4463...>
Date: Sun, 19 Nov 2017 14:12:24 +0000

Dear All,

I am trying to run some simulations on gpu accelerated nodes (NVIDIA Tesla K20X with 6 GB GDDR5 memory) using the mdf class of  potentials. The lammps version I am using is 10Mar17.

When I used the mdf pair_style (Does not matter if it is the buck, lennard or lj type) the simulation fails after outputting the energy at step 0 without error messages (in log.lammps). My output file last lines look like:

Rank 20 [Sun Nov 19 15:05:23 2017] [c0-1c1s1n0] application called MPI_Abort(MPI_COMM_WORLD, 1) - process 20
srun: error: nid01988: task 20: Aborted
srun: Terminating job step 4576432.0
slurmstepd: error: *** STEP 4576432.0 ON nid01987 CANCELLED AT 2017-11-19T15:05:23 ***
srun: Job step aborted: Waiting up to 32 seconds for job step to finish.
Initializing Device 0 on core 11...srun: error: nid01992: tasks 60-68,70-71: Killed
srun: error: nid01990: tasks 36-47: Killed
srun: error: nid01994: tasks 84-95: Killed
srun: error: nid01993: tasks 72-83: Killed
srun: error: nid01988: tasks 12-19,21-23: Killed
srun: error: nid01989: tasks 24-35: Killed
srun: error: nid01992: task 69: Killed
srun: error: nid01987: tasks 0-11: Killed
srun: error: nid01991: tasks 48-59: Killed
"slurm-4576432.out" 170L, 6808C                  

When I run the simulation without GPU acceleration the simulations run without any issues.

I am not sure what the error could be. Does anyone has any suggestion?

Kind regards,