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[lammps-users] GPU for granular simulations
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[lammps-users] GPU for granular simulations

From: habib rahbari <habib.rahbari@...444...>
Date: Thu, 29 Jun 2017 11:28:26 +0900

Dear Developers,

I am running a granular frictionless short range repulsion simulation:

pair_style      gran/hooke 1 0  1 0 0 0
pair_coeff      * *

We have installed LAMMPS GPU on  our CUDA cluster which is:

GPU : Nvidia Tesla m2050 (1.15 GHz, 448) * 4EA

Each machine has 4 cores, so I need to use MPI to get the full machine:

# Set parallel environment (pe) to OpenMPI (opmi) and number of cores required.
#$ -pe gpu_openmpi 4

and then I use the following command to run the code:

/home/program/lammps/lmp_gpu -sf gpu -pk gpu 1 -in in.file

However, I get the following error:

/home/program/lammps/lmp_gpu: symbol lookup error: /opt/intel//impi/ undefined symbol: MPI_UNWEIGHTED

Is this because pair_style   gran/hooke apparently has no GPU speed up?

Or it is the installation problem on GPU?

I see in the net that people have already used GPU for granular simulations, but style hooke has no explicit GPU extension.

In advance, I appreciate your kind help!