Investigating thermal transport in Metal-Organic Frameworks
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How to make your Lammps run faster
I did some benchmarking to see how I can improve Lammps simulation speed. The sources above were quite helpful.
I tried using srun
as well as mpirun
and I also tried using the export OMP_NUM_THREADS
command.
For all trials I used mpi
cluster in H2P
with 2 nodes and 8 processors per node.
For me the fastest was just using mpirun
with total number of tasks:
mpirun -np ${SLURM_NTASKS} lmp_mpi -in in.MOF5 > lammps_out.txt
>>> Total wall time: 0:08:08
Close second was assigning the OMP_NUM_THREADS
variable:
export OMP_NUM_THREADS=2
mpirun -np 8 lmp_mpi -in in.MOF5 > lammps_out.txt
>>> Total wall time: 0:09:49
The tests were done for calculating thermal conductivity of MOF5. For other types of simulations results may differ.