[gmx-users] Regarding to pme on gpu

Hi, When set -pme gpu in mdrun, only one rank can be set for pme, -npme 1. What is the reason about only one rank for pme if use gpu to offload. Is it the limitation or somehow? I am interesting in any performance improvement is still doable and any improved plan for gpu kernel of pme and pp. ther

[gmx-users] Regarding to pme on gpu

Hi, When set -pme gpu in mdrun, only one rank can be set for pme, -npme 1. What is the reason about only one rank for pme if use gpu to offload. Is it the limitation or somehow? I am interesting in any performance improvement is still doable and any improved plan for gpu kernel of pme and pp. ther

[gmx-users] is GPU peer access(RDMA) supported with inter-node and gmx2020 mpi version?

Hi, is GPU peer access(RDMA) supported with inter-node and gmx2020 mpi version on NVidia GPU? or just work only in single-node with threadMPI via Nvidia GPU direct? Thanks, Jimmy -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users

[gmx-users] GPU offload for reaction-field type dataset

Hi, there's only rf(reaction-field) dataset in https://repository.prace-ri.eu/ueabs/GROMACS/1.2/GROMACS_TestCaseB.tar.gz Per user guide (getting good performance from mdrun), Native GPU acceleration is supported with the Verlet cut-off scheme

[gmx-users] [Performance] poor performance with NV V100

Hi, I'm using NV v100 to evaluate if it's suitable to do purchase. But I can't get similar test result as referenced performance data which was got from internet. https://developer.nvidia.com/hpc-application-performance https://www.hpc.co.jp/images/pdf/benchmark/Molecular-Dynamics-March-2018.pdf