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Atomic-scale simulations have progressed tremendously over the past decade, largely due to the availability of machine-learning interatomic potentials. These potentials combine the accuracy of electronic structure calculations with the ability to reach extensive length and time scales. The i-PI package facilitates integrating the latest developments in this field with advanced modeling techniques, thanks to a modular software architecture based on inter-process communication through a socket interface. The choice of Python for implementation facilitates rapid prototyping but can add computational overhead. In this new release, we carefully benchmarked and optimized i-PI for several common simulation scenarios, making such overhead negligible when i-PI is used to model systems up to tens of thousands of atoms using widely adopted machine learning interatomic potentials, such as Behler-Parinello, DeePMD and MACE neural networks. We also present the implementation of several new features, including an efficient algorithm to model bosonic and fermionic exchange, a framework for uncertainty quantification to be used in conjunction with machine-learning potentials, a communication infrastructure that allows deeper integration with electronic-driven simulations, and an approach to simulate coupled photon-nuclear dynamics in optical or plasmonic cavities.

We present an algorithm for bosonic path integral molecular dynamics simulations, which reduces the computational complexity with the number of particles from cubic to quadratic. Path integral molecular dynamics simulations of large bosonic systems are challenging, since a straightforward implementation scales exponentially with the number of particles. We recently developed a recursive algorithm that reduced the computational complexity from exponential to cubic. It allowed performing the first path integral molecular dynamics simulations of ~100 bosons, but the cubic scaling hindered applications to much larger systems. Here, we report an improved algorithm that scales only quadratically with system size. Simulations with our new method are orders of magnitude faster, with a speedup that scales as $PN$, where $P$ and $N$ are the number of beads (imaginary time slices) and particles, respectively. In practice, this eliminates most of the cost of including bosonic exchange effects in path integral molecular dynamics simulations. We use the algorithm to simulate thousands of interacting bosons using path integral molecular dynamics for the first time, spending days of computation on simulations that would have otherwise taken decades to complete.

Invariant inference algorithms such as interpolation-based inference and IC3/PDR show that it is feasible, in practice, to find inductive invariants for many interesting systems, but non-trivial upper bounds on the computational complexity of such algorithms are scarce, and limited to simple syntactic forms of invariants. In this paper we achieve invariant inference algorithms, in the domain of propositional transition systems, with provable upper bounds on the number of SAT calls. We do this by building on the monotone theory, developed by Bshouty for exact learning Boolean formulas. We prove results for two invariant inference frameworks: (i) model-based interpolation, where we show an algorithm that, under certain conditions about reachability, efficiently infers invariants when they have both short CNF and DNF representations (transcending previous results about monotone invariants); and (ii) abstract interpretation in a domain based on the monotone theory that was previously studied in relation to property-directed reachability, where we propose an efficient implementation of the best abstract transformer, leading to overall complexity bounds on the number of SAT calls. These results build on a novel procedure for computing least monotone overapproximations., Comment: Full version of a SAS'22 paper

Inferring inductive invariants is one of the main challenges of formal verification. The theory of abstract interpretation provides a rich framework to devise invariant inference algorithms. One of the latest breakthroughs in invariant inference is property-directed reachability (PDR), but the research community views PDR and abstract interpretation as mostly unrelated techniques. This paper shows that, surprisingly, propositional PDR can be formulated as an abstract interpretation algorithm in a logical domain. More precisely, we define a version of PDR, called $\Lambda$-PDR, in which all generalizations of counterexamples are used to strengthen a frame. In this way, there is no need to refine frames after their creation, because all the possible supporting facts are included in advance. We analyze this algorithm using notions from Bshouty's monotone theory, originally developed in the context of exact learning. We show that there is an inherent overapproximation between the algorithm's frames that is related to the monotone theory. We then define a new abstract domain in which the best abstract transformer performs this overapproximation, and show that it captures the invariant inference process, i.e., $\Lambda$-PDR corresponds to Kleene iterations with the best transformer in this abstract domain. We provide some sufficient conditions for when this process converges in a small number of iterations, with sometimes an exponential gap from the number of iterations required for naive exact forward reachability. These results provide a firm theoretical foundation for the benefits of how PDR tackles forward reachability., Comment: Extended version of a POPL 2022 paper: https://dl.acm.org/doi/10.1145/3498676

Modern highly-concurrent search data structures, such as search trees, obtain multi-core scalability and performance by having operations traverse the data structure without any synchronization. As a result, however, these algorithms are notoriously difficult to prove linearizable, which requires identifying a point in time in which the traversal's result is correct. The problem is that traversing the data structure as it undergoes modifications leads to complex behaviors, necessitating intricate reasoning about all interleavings of reads by traversals and writes mutating the data structure. In this paper, we present a general proof technique for proving unsynchronized traversals correct in a significantly simpler manner, compared to typical concurrent reasoning and prior proof techniques. Our framework relies only on sequential properties} of traversals and on a conceptually simple and widely-applicable condition about the ways an algorithm's writes mutate the data structure. Establishing that a target data structure satisfies our condition requires only simple concurrent reasoning, without considering interactions of writes and reads. This reasoning can be further simplified by using our framework. To demonstrate our technique, we apply it to prove several interesting and challenging concurrent binary search trees: the logical-ordering AVL tree, the Citrus tree, and the full contention-friendly tree. Both the logical-ordering tree and the full contention-friendly tree are beyond the reach of previous approaches targeted at simplifying linearizability proofs., Comment: Extended version of a paper appearing in OOPSLA'20

We study the complexity of invariant inference and its connections to exact concept learning. We define a condition on invariants and their geometry, called the fence condition, which permits applying theoretical results from exact concept learning to answer open problems in invariant inference theory. The condition requires the invariant's boundary---the states whose Hamming distance from the invariant is one---to be backwards reachable from the bad states in a small number of steps. Using this condition, we obtain the first polynomial complexity result for an interpolation-based invariant inference algorithm, efficiently inferring monotone DNF invariants with access to a SAT solver as an oracle. We further harness Bshouty's seminal result in concept learning to efficiently infer invariants of a larger syntactic class of invariants beyond monotone DNF. Lastly, we consider the robustness of inference under program transformations. We show that some simple transformations preserve the fence condition, and that it is sensitive to more complex transformations.

This paper addresses the complexity of SAT-based invariant inference, a prominent approach to safety verification. We consider the problem of inferring an inductive invariant of polynomial length given a transition system and a safety property. We analyze the complexity of this problem in a black-box model, called the Hoare-query model, which is general enough to capture algorithms such as IC3/PDR and its variants. An algorithm in this model learns about the system's reachable states by querying the validity of Hoare triples. We show that in general an algorithm in the Hoare-query model requires an exponential number of queries. Our lower bound is information-theoretic and applies even to computationally unrestricted algorithms, showing that no choice of generalization from the partial information obtained in a polynomial number of Hoare queries can lead to an efficient invariant inference procedure in this class. We then show, for the first time, that by utilizing rich Hoare queries, as done in PDR, inference can be exponentially more efficient than approaches such as ICE learning, which only utilize inductiveness checks of candidates. We do so by constructing a class of transition systems for which a simple version of PDR with a single frame infers invariants in a polynomial number of queries, whereas every algorithm using only inductiveness checks and counterexamples requires an exponential number of queries. Our results also shed light on connections and differences with the classical theory of exact concept learning with queries, and imply that learning from counterexamples to induction is harder than classical exact learning from labeled examples. This demonstrates that the convergence rate of Counterexample-Guided Inductive Synthesis depends on the form of counterexamples.

Infinite-state systems such as distributed protocols are challenging to verify using interactive theorem provers or automatic verification tools. Of these techniques, deductive verification is highly expressive but requires the user to annotate the system with inductive invariants. To relieve the user from this labor-intensive and challenging task, invariant inference aims to find inductive invariants automatically. Unfortunately, when applied to infinite-state systems such as distributed protocols, existing inference techniques often diverge, which limits their applicability. This paper proposes user-guided invariant inference based on phase invariants, which capture the different logical phases of the protocol. Users conveys their intuition by specifying a phase structure, an automaton with edges labeled by program transitions; the tool automatically infers assertions that hold in the automaton's states, resulting in a full safety proof.The additional structure from phases guides the inference procedure towards finding an invariant. Our results show that user guidance by phase structures facilitates successful inference beyond the state of the art. We find that phase structures are pleasantly well matched to the intuitive reasoning routinely used by domain experts to understand why distributed protocols are correct, so that providing a phase structure reuses this existing intuition.

Proving the linearizability of highly concurrent data structures, such as those using optimistic concurrency control, is a challenging task. The main difficulty is in reasoning about the view of the memory obtained by the threads, because as they execute, threads observe different fragments of memory from different points in time. Until today, every linearizability proof has tackled this challenge from scratch. We present a unifying proof argument for the correctness of unsynchronized traversals, and apply it to prove the linearizability of several highly concurrent search data structures, including an optimistic self-balancing binary search tree, the Lazy List and a lock-free skip list. Our framework harnesses {\em sequential reasoning} about the view of a thread, considering the thread as if it traverses the data structure without interference from other operations. Our key contribution is showing that properties of reachability along search paths can be deduced for concurrent traversals from such interference-free traversals, when certain intuitive conditions are met. Basing the correctness of traversals on such \emph{local view arguments} greatly simplifies linearizability proofs. To apply our framework, the user proves that the data structure satisfies two conditions: (1) acyclicity of the order on memory, even when it is considered across intermediate memory states, and (2) preservation of search paths to locations modified by interfering writes. Establishing the conditions, as well as the full linearizability proof utilizing our proof argument, reduces to simple concurrent reasoning. The result is a clear and comprehensible correctness proof, and elucidates common patterns underlying several existing data structures., Comment: Full version of the DISC'18 paper

We consider the problem of checking whether a proposed invariant $\varphi$ expressed in first-order logic with quantifier alternation is inductive, i.e. preserved by a piece of code. While the problem is undecidable, modern SMT solvers can sometimes solve it automatically. However, they employ powerful quantifier instantiation methods that may diverge, especially when $\varphi$ is not preserved. A notable difficulty arises due to counterexamples of infinite size. This paper studies Bounded-Horizon instantiation, a natural method for guaranteeing the termination of SMT solvers. The method bounds the depth of terms used in the quantifier instantiation process. We show that this method is surprisingly powerful for checking quantified invariants in uninterpreted domains. Furthermore, by producing partial models it can help the user diagnose the case when $\varphi$ is not inductive, especially when the underlying reason is the existence of infinite counterexamples. Our main technical result is that Bounded-Horizon is at least as powerful as instrumentation, which is a manual method to guarantee convergence of the solver by modifying the program so that it admits a purely universal invariant. We show that with a bound of 1 we can simulate a natural class of instrumentations, without the need to modify the code and in a fully automatic way. We also report on a prototype implementation on top of Z3, which we used to verify several examples by Bounded-Horizon of bound 1.