Making the RANMAR pseudorandom number generator in LAMMPS up to four times faster, with an implementation of jump-ahead

Abstract

Massively parallel molecular simulations require pseudorandom number streams that are provably non-overlapping and reproducible across thousands of compute units in parallel computing environments. In the widely used LAMMPS package, the standard RANMAR generator lacks a mathematically exact mechanism to jump ahead; distinct seeds are typically assigned instead, which does not ensure disjoint streams. We introduce a mathematically exact jump-ahead extension for RANMAR in LAMMPS. In practice, a single random sequence can be partitioned into consecutive, non-overlapping blocks of length $J$, with one block assigned to each compute unit under formal non-overlap guarantees. In our approach, we develop an algebraic reformulation that enables efficient jump-ahead even for very large $J$ by casting state advancement into polynomial computations over finite residue rings while keeping memory small. We implement the extension in C++ using Number Theory Library (NTL) and integrate it into LAMMPS without altering user workflows. Beyond enabling exact partitioning, converting the 24-bit floating-point recurrence to an equivalent 24-bit integer recurrence accelerates generation itself: across diverse CPUs, generation is approximately two to four times faster than the floating-point baseline. Computing very large jumps (e.g., $J \approx 2^{120}$) remains practical.