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Building on DCS with gcc

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Setup Proxy to access source via github Setup web proxy

Download latest release from github

 mkdir ~/scratch-shared/lammps-build
 cd ~/scratch-shared/lammps-build
 git clone `[`https://github.com/lammps/lammps.git`](https://github.com/lammps/lammps.git)

Load modules:

 module load cmake
 module load gcc
 module load spectrum-mpi
 module load cuda
cmake ~/scratch-shared/lammps-build/lammps/cmake/ -D
CMAKE_BUILD_TYPE=Release -D BUILD_MPI=yes -D BUILD_OMP=no -D
LAMMPS_MACHINE=AiMOS -D CMAKE_CXX_FLAGS="-O3 -std=c++11" -D
PKG_GPU=yes -D GPU_API=cuda -D GPU_PREC=mixed -D GPU_ARCH=sm_70

cd ~/scratch-shared/lammps-build

cp ~/scratch-shared/lammps-build/lammps/bench/FERMI/in.lj .

Edit lj.in and add line: package gpu 6

Allocate 1 node, 6 GPUs: salloc -N 1 --gres=gpu:6 -t 180

Above is not a fully exclusive access job request

mpirun -np 36 ./lammps-build/lmp_AiMOS -sf gpu -v x 288 -v y 288 -v z 288 -v t 1000 < ./in.lj

Above 36 MPI ranks across 2 POWER9 CPUs + 6 GPUs configuration runs in 4.0 mins

Running with just 36 MPI ranks on 2 POWER9 CPUs runs in 40 mins

Observing an initial 10x performance improvement using parallel CPUs w/ GPUs vs. just parallel CPUs alone.


Last update: June 15, 2020