How to make LAMMPS with CUDA? What is the difference between kokkos_omp and kokkos_cuda?

02 February 2019 1 9K Report

Hello everyone, I want to make lammps with CUDA package. But I have confusion, which is the best speed booster package in lammps whether it is mpirun, kokkos_omp or kokkos_cuda.

If anyone have some information regarding installation of lammps with CUDA, then please help me.

Thank You.

Julien Guénolé

I guess that the CUDA package for lammps has been deprecated. If you are interested to perform lammps calculations on GPU, It is recommended to use the GPU package (https://lammps.sandia.gov/doc/Speed_gpu.html) or Kokkos as you mentioned.

Regarding the speedup you can achieve, it is highly dependent on your simulation setup (number of atoms, potentials, ...) and hardware.

What you should do is to compile Lammps with the different packages that allow for GPU computing, and test which one is the fastest with your particular enthronement.

Badges
Science topic

More Sandeep Kumar Singh's questions See All

How to calculate shear stress and shear strain in Lammps for any structure?

Hello everyone, I am trying to calculate shear-stress vs shear strain in Graphene. I made two group of atoms upper and lower, out of which for upper, I setforce 0, 0, 0 and for lower gave constant...

04 May 2019 2,705 8 View

How can one model carbon atoms at the octahedral interstitial positions of Fe-BCC?

I want to simulate the austenite to martensite phase transition of Iron - Carbon system using molecular dynamics. I am positioning carbon atoms using create_atoms single command. Is there any...

31 December 2018 1,489 4 View

On which factors energy minimization of a material depends in LAMMPS?

I want to minimize energy for MoS2, but when I try it with NPT ensemble, all the atoms changes its position.

09 October 2018 3,669 0 View

How to generate Lammps Potential file for MoS2 using DFT and Machine learning?

I want to generate potential file for MoS2 structure for energy storage purpose ( Supercapacitors ). How to use DFT and Machine learning for generating potential file of LAMMPS?

06 July 2018 9,062 0 View

How can Lammps work in Windows 10? please give the installation instructions?

Lammps a software

31 December 2017 8,094 7 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

What kind of fluid could I use for a pitfall trap that also does not invalidate molecular testing?

Hi, I want to start testing pitfall trap to obtain ants samples, but I need to conduct molecular analysis on those insects. So, what kind of fluid can I use? Ethanol expires too early and I need...

03 March 2021 5,978 5 View

Arena simulation - how do i model the following model in ARENA (see description) (new to ARENA)?

Hello, I'm fairly new to ARENA and I have the following problem: I have two queues in which, in each queue, a different order type arrives (both having an arrival rate of exponential 10). Order...

02 March 2021 2,431 3 View

Why are the velocities so high in my Boussinesq approximation Fluent simulation?

Hello, I have a mechanism where air rises due to convective flows. In this simulation, nothing is driving the air except this. I understand that the Boussinesq approximation only works for small...

02 March 2021 4,910 3 View

How to repeat an operation on an atom selection for multiple times in PyMol?

Hi, I am trying to construct a multi-layer fibril structure from a single layer in PyMol by translating the layer along the fibril axis. For now, I am able to use the Translate command in PyMol...

02 March 2021 4,569 4 View