HPC/Applications/lammps/Package USER-CUDA
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Package USER-CUDA
- Provides GPU versions of several pair styles and for long-range Coulombics via the PPPM command.
- Only supports a single CPU (core) with each GPU [That should mean multiple nodes are possible; feasibility and efficiency to be determined --stern ]
Usage
- Optional: Use the command
package cuda keyword value keyword value …near the beginning of your LAMMPS control script to finely control settings. This is optional since a LAMMPS binary with USER-CUDA always detects and uses a GPU by default. - Do one of the following:
- Append /cuda to the style name (e.g. pair_style lj/cut/cuda)
- Use the suffix cuda command.
- On the command line, use the -suffix cuda switch.
- Optional: The kspace_style pppm/cuda command has to be requested explicitly. [I am not sure if that means that other k-space styles implicitly use the GPU --stern. ]
- In the job file or qsub command line, request a GPU
#PBS -l nodes=...:gpus=1. - Call the
lmp_openmpi-user-cudabinary.
Input file example
Examples:
package cuda gpu/node/special 2 0 2 package cuda test 3948
… kspace_style pppm/cuda 1e-5
Job file example
- Serial job:
#PBS -l nodes=1:ppn=1:gpus=1 … lmp_openmpi-user-cuda -suffix cuda -in infile
- Parallel job; note that ppn must still be 1 as only one LAMMPS process (core) per node can use the sole GPU.
#PBS -l nodes=3:ppn=1:gpus=1 … mpirun -machinefile $PBS_NODEFILE -np $PBS_NP lmp_openmpi-user-cuda -suffix cuda -in infile