Simulation runs on CPU but fails on GPU

LAMMPS LAMMPS Installation
1

Hi all,

I have been exploring the possibility of running LAMMPS on GPU in the hope of reducing the computation time.

I can run the simulation on CPUs fine but on GPUs the simulations are failing with the error: Non-numeric pressure.

I am attaching the files I am running on GPU.

I would highly appreciate any help to fix this.

Thank you.

test.tar.xz (503.6 KB)

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First thing to check is how large forces and energies are. With the GPU package the default is to use mixed precision. That can overflow.when the system is not well equilibrated or the force field parameters are not well balanced.

This is best done by compiling a second executable configured for double precision. If that also fails, then we need to take a closer look at a small test system.

Generally it is a good idea to prepare systems on the CPU until high potential energy areas have been equilibrated and then start with GPUs with a more balanced system.

But it can also be that your CPU run didn’t crash by chance, because CPU and GPU trajectories will diverge quickly (even though they are otherwise equivalent).

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