DL_MESO (DPD) on Kokkos: Verlet Velocity step 2

This module is related to the implementation in DL_MESO (DPD) Kokkos library to achieve performance portability. It’s focus is on the second loop of the Verlet Velocity (VV) scheme for the time marching scheme.

Purpose of Module

In this module we are porting to DL_MESO (DPD) the second loop of the Verlet Velocity scheme to Kokkos. This allows to run DL_MESO on NVidia GPUs as well as on other GPUs or architectures (many-core hardware like KNL), allowing performance portability as well as separation of concern between computational science and HPC.

The VV scheme is made of 3 steps: 1) a first velocity and particle positions integration by $Delta t/2$, 2) a force calculation and 3) a second velocity integration by $Delta t/2$. We have already offloaded the first loop in another module (DL_MESO (DPD) on Kokkos: Verlet Velocity step 1). The main difference here is that we are using a parallel_reduce loop rather than parallel_for as we need to calculate also the stress tensor via reduction operations.

Note: Kokkos is a C++ library, while DL_MESO (DPD) is in Fortran90 Language. The current implementation requires a transfer between Fortran and C++, due to the use of Fortran pointers not binded via the ISO_C_BINDING standard. This constraint will be removed in future versions.

Background Information

With the advent of heterogeneous hardware, achieving performance portability across different architectures is one of the main challenges in HPC. In fact, while specific languages, like CUDA, can give best performance for the NVidia hardware, they cannot be used with different GPU vendors limiting the usage across supercomputers worldwide.

In this module we use Kokkos, developed at Sandia National Laboratories, which consist of several C++ templated libraries which provide the capability to offload a workload to several different architectures, taking care of the memory layout and transfer between host and device.

To install Kokkos follow the instructions at: Kokkos Tutorial. This module has been built on a Kokkos installation using the following flags:

cmake ../ -CMAKE_CXX_COMPILER=$HOME/Kokkos/kokkos/bin/nvcc_wrapper -DKokkos_ENABLE_CUDA=ON \

which allows us to translate the Kokkos kernel to CUDA language and run on NVidia GPUs.

This module is part of the DL_MESO (DPD) code. Full support and documentation is available at:

To download the DL_MESO_DPD code you need to register at https://gitlab.stfc.ac.uk. Please contact Dr. Michael Seaton at Daresbury Laboratory (STFC) for further details.

Building and Testing

To compile and run the code you need to have installed a Fortran and C++ compiler (GCC>7.x), CMake (>3.11.4) and Kokkos.

The DL_MESO code is developed using git version control. Currently, the Kokkos GPU version is under a branch named Kokkos_version. After downloading the code, checkout the Kokkos branch and move to the DPD folder. Use cmake to build and compile the executable:

git clone https://gitlab.stfc.ac.uk/dl_meso.git
cd dl_meso
git checkout kokkos_version
cd ./DPD
mkdir build
cd build
cmake ../
cmake --build .

Use the files FIELD and CONTROL files in DEMO/DPD folders to test your code on different architectures. Compare the OUTPUT and the export files to verify your results.


We timed the execution for the VV second step kernel using Kokkos and compared to the same loop written in CUDA language (see DL_MESO GPU version modules) using a Volta V100 NVidia card. For a 5.12 million particles of the Large Mixture test case, we get a 0.00117s (very close to the fist loop, despite the reduction operations) per kernel execution with both versions, which indicate no loss of performance in using Kokkos compared to native CUDA code. However, the data transfer between host and device currently occurs at every time step in the Kokkos version, taking 0.4689s and then with a negative impact on the overall performance. For a fair comparison, this data should be transferred upstream to the time marching loop as done in the CUDA version.

Source Code

This module has been pushed into DL_MESO git repository. It is composed of the following commits (you need to be registered as collaborator):