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

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Thu, 29 Jun 2017 07:44:46 -0400

On Wed, Jun 28, 2017 at 10:28 PM, habib rahbari via lammps-users
<> wrote:
> 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

this is a pointless enterprise. there currently is no GPU acceleration
for any granular pair style in LAMMPS. your gpu suffix flag has no

> However, I get the following error:
> /home/program/lammps/lmp_gpu: symbol lookup error:
> /opt/intel//impi/ undefined symbol:
> Is this because pair_style   gran/hooke apparently has no GPU speed up?

no. this looks like you have an incompatible version of the _intel_
(!!) mpi runtime library in your LD_LIBRARY_PATH environment, that
differs from the version your executable was compiled with. this
conflicts with your claim, that you were using OpenMPI.

> Or it is the installation problem on GPU?

it is a compilation/installation problem.

> I see in the net that people have already used GPU for granular simulations,

but they must have used a different software or not shared their
implementation with the LAMMPS developers.
whatever is written "somewhere in the internet" is irrelevant here.
what matters is what the LAMMPS manual says: whatever is not mentioned
is not there; no feature is added to LAMMPS without documenting it.


> but style hooke has no explicit GPU extension.
> In advance, I appreciate your kind help!
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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.