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

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sun, 19 Nov 2017 10:19:26 -0500

On Sun, Nov 19, 2017 at 9:12 AM, riccardo innocenti <riccardo-1990@...4463...> wrote:

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:

​the output below if from your queuing ​system, except for the first line. so it is not useful at all. consult with your local admin staff to learn how to find the output to the screen.

also, trying to run mdf pair styles on the GPU is a pointless exercise, since those styles are not GPU accelerated, as is clearly evident from the LAMMPS manual.



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,


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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.