msd_layer_parallel

Calculate the mean displacement (MD) and the mean squared displacement (MSD) of a given compound as function of its initial position.

This is a parallelized version of scripts.dynamics.msd_layer_serial. See there for further information.

The number of CPUs to use is specified (in decreasing precedence) by the environment variable

• OMP_NUM_THREADS

• SLURM_CPUS_PER_TASK

• SLURM_JOB_CPUS_PER_NODE

• SLURM_CPUS_ON_NODE

• or python intern by os.cpu_count().

Best performance is considered to be reached, when the number of used CPUs is a multiple of the number of blocks for block averaging.