A Distributed Memory Library for Sparse Tensor Functions and Contractions

Transcription

1 A Distributed Memory Library for Sparse Tensor Functions and Contractions Edgar Solomonik University of Illinois at Urbana-Champaign February 27, 2017 Cyclops Tensor Framework 1/21

2 Tensor abstractions for parallel computing Algebraic tensor operations are a natural language for massive datasets tensors are multidimensional arrays with attributes sparsity M ij 0 if (i, j) S symmetry algebraic structure M ij = M ji or M ij = M ji M ij + M kl =? and M ij M kl =? bulk-synchronous tensor operations tensor summation/contraction define high-level data transformations induced from scalar operations (algebraic structure of element function) plus everything we want from multidimensional arrays (slicing, etc.) Cyclops Tensor Framework 2/21

3 Generalized tensor summation A mapping R d 1 d n R d 1 d m induced by element operations Cyclops Tensor Framework 3/21

4 Generalized tensor contraction A mapping R d 1 d n R d k d n+l R d 1 d k+s d n+1 d n+l s = 0 defines a single tensor contraction dot product matrix-vector multiplication matrix-matrix multiplication tensor-times-matrix s > 0 defines many independent tensor contractions pointwise vector product Hadamard matrix product batched matrix multiplication Cyclops Tensor Framework 4/21

5 Applications of high-order tensor representations Numerical solution to differential equations spectral element methods higher-order differential operators Computer vision and graphics 2D image angle time classification, compression (tensor factorizations, sparsity) Machine learning convolutional neural networks, high-order statistics reduced-order models, recommendation systems (tensor factorizations) Graph computations hypergraphs, time-dependent graphs clustering/partitioning/path-finding (eigenvector computations) Divide-and-conquer algorithms representable by tensor folding bitonic sort, FFT, scans, HSS matrix-vector multiplication Cyclops Tensor Framework 5/21

6 Tensors for computational chemistry/physics Manybody Schrödinger equation curse of dimensionality exponential state space Condensed matter physics tensor network models (e.g. DMRG), tensor per lattice site highly symmetric multilinear tensor representation exponential state space localized factorized tensor form Quantum chemistry (electronic structure calculations) models of molecular structure and chemical reactions methods for calculating electronic correlation: Post Hartree-Fock : configuration interaction, coupled cluster, Møller-Plesset perturbation theory multi-electron states as tensors, e.g. electron electron orbital orbital nonlinear equations of partially (anti)symmetric tensors interactions diminish with distance sparsity, low rank Cyclops Tensor Framework 6/21

7 A stand-alone library for petascale tensor computations Cyclops Tensor Framework (CTF) distributed-memory symmetric/sparse tensors as C++ objects Matrix <int > A(n, n, AS SP, World ( MPI_COMM_WORLD )); Tensor < float > T( order, is_sparse, dims, syms, ring, world ); T. read (... ); T. write (... ); T. slice (... ); T. permute (... ); parallel contraction/summation of tensors Z[" abij "] += V[" ijab "]; B["ai"] = A[" aiai "]; T[" abij "] = T[" abij "]*D[" abij "]; W[" mnij "] += 0.5*W[" mnef "]*T[" efij "]; Z[" abij "] -= R[" mnje "]*T3[" abeimn "]; M["ij"] += Function < >([]( double x){ return 1./x; })(v["j"]); development (1500 commits) since 2011, open source since 2013 NEW: Python! towards autoparallel numpy ndarray: einsum, slicing, etc. Cyclops Tensor Framework 7/21

8 CTF parallel scalability CTF is tuned for massively-parallel architectures multidimensional tensor blocking and processor grids topology-aware mapping and collective communication performance-model-driven decomposition at runtime optimized redistribution kernels for tensor transposition Teraflop/s CTF Scalapack BG/Q matrix multiplication #cores Cyclops Tensor Framework 8/21

9 Matrix multiplication partitioning C ij = k A ik B kj Best partitioning depends on dimensions of matrices and number of nonzeros for sparse matrices Cyclops Tensor Framework 9/21

10 Communication avoiding matrix multiplication CTF uses the most efficient matrix multiplication algorithms the horizontal communication cost of matrix multiplication C = AB of matrices with dims m k and k n on p processors is ( [ mk O min + kn + mn ]) : dense p 1 p 2 p 3 =p p 1 p 2 p 2 p 3 p 1 p 3 W = ( [ nnz(a) O min + nnz(b) + nnz(c) ]) : sparse p 1 p 2 p 3 =p p 1 p 2 p 2 p 3 p 1 p 3 communication-optimality depends on memory usage M ( ) mnk Ω p : dense M W = ( ) Ω : sparse flops(a,b,c) p M CTF selects best p 1, p 2, p 3 subject to memory usage constraints on M Cyclops Tensor Framework 10/21

11 Data redistribution and matricization Transitions between contractions require redistribution and refolding CTF defines a base distribution for each tensor (by default, over all processors), which can also be user-specified before each contraction, the tensor data is redistributed globally and matricized locally 3 types of global redistribution algorithms are optimized and threaded matricization for sparse tensors corresponds to a conversion to a compressed-sparse-row (CSR) matrix layout the cost of redistribution is part of the performance model used to select the contraction algorithm Cyclops Tensor Framework 11/21

12 Dense tensor application: coupled cluster using CTF Extracted from Aquarius (lead by Devin Matthews) FMI ["mi"] += 0.5 * WMNEF [" mnef "]*T2[" efin "]; WMNIJ [" mnij "] += 0.5 * WMNEF [" mnef "]*T2[" efij "]; FAE ["ae"] -= 0.5 * WMNEF [" mnef "]*T2[" afmn "]; WAMEI [" amei "] -= 0.5 * WMNEF [" mnef "]*T2[" afin "]; Z2[" abij "] = WMNEF [" ijab "]; Z2[" abij "] += FAE["af"]*T2[" fbij "]; Z2[" abij "] -= FMI["ni"]*T2[" abnj "]; Z2[" abij "] += 0.5*WABEF [" abef "]*T2[" efij "]; Z2[" abij "] += 0.5*WMNIJ [" mnij "]*T2[" abmn "]; Z2[" abij "] -= WAMEI [" amei "]*T2[" ebmj "]; Cyclops Tensor Framework 12/21

13 Dense tensor application: coupled cluster performance CCSD up to 55 (50) water molecules with cc-pvdz CCSDT up to 10 water molecules with cc-pvdz Teraflops Weak scaling on BlueGene/Q Aquarius-CTF CCSD Aquarius-CTF CCSDT #nodes Gigaflops/node Weak scaling on BlueGene/Q Aquarius-CTF CCSD Aquarius-CTF CCSDT #nodes Teraflops Weak scaling on Edison Aquarius-CTF CCSD Aquarius-CTF CCSDT #nodes Gigaflops/node Weak scaling on Edison Aquarius-CTF CCSD Aquarius-CTF CCSDT #nodes compares well to NWChem (up to 10x speed-ups for CCSDT) Cyclops Tensor Framework 13/21

14 Sparse tensor application: MP3 calculation Tensor <> Ea, Ei, Fab, Fij, Vabij, Vijab, Vabcd, Vijkl, Vaibj ;... // compute above 1- e an 2- e integrals Tensor <> T(4, Vabij.lens, * Vabij. wrld ); T[" abij "] = Vabij [" abij "]; divide_eaei (Ea, Ei, T); Tensor <> Z(4, Vabij.lens, * Vabij. wrld ); Z[" abij "] = Vijab [" ijab "]; Z[" abij "] += Fab ["af"]*t[" fbij "]; Z[" abij "] -= Fij ["ni"]*t[" abnj "]; Z[" abij "] += 0.5 * Vabcd [" abef "]*T[" efij "]; Z[" abij "] += 0.5 * Vijkl [" mnij "]*T[" abmn "]; Z[" abij "] += Vaibj [" amei "]*T[" ebmj "]; divide_eaei (Ea, Ei, Z); double MP3_energy = Z[" abij "]* Vabij [" abij "]; Cyclops Tensor Framework 14/21

15 Sparse tensor application: strong scaling We study the time to solution of the sparse MP3 code, with (1) dense V and T (2) sparse V and dense T (3) sparse V and T seconds/iteration Strong scaling of MP3 with no=40, nv= #cores dense 10% sparse*dense 10% sparse*sparse 1% sparse*dense 1% sparse*sparse.1% sparse*dense.1% sparse*sparse Cyclops Tensor Framework 15/21

16 Sparse tensor application: weak scaling We study the scaling to larger problems of the sparse MP3 code, with (1) dense V and T (2) sparse V and dense T (3) sparse V and T seconds/iteration Weak scaling of MP3 with no=40, nv=160 dense 10% sparse*dense 10% sparse*sparse 1% sparse*dense 1% sparse*sparse.1% sparse*dense.1% sparse*sparse #cores Cyclops Tensor Framework 16/21

17 Special operator application: betweenness centrality Betweenness centrality is the importance of vertices in a shortest path tree can be computed via all-pairs shortest-path from distance matrix, but possible to do via less memory (Brandes algorithm) unweighted graphs Breadth First Search (BFS) for each vertex back-propagation of centrality scores along BFS tree weighted graphs SSSP for each vertex (we use Bellman Ford with sparse frontiers) back-propagation of betweenness centrality scores (no harder than unweighted) our formulation uses a set of starting vertices (many BFS runs), cas as sparse matrix times sparse matrix Cyclops Tensor Framework 17/21

18 Special operator application: betweenness centrality Betweenness centrality code snippet, for k of n nodes void btwn_central ( Matrix <int > A, Matrix <path > P, int n, int k){ Monoid <path > mon (..., []( path a, path b){ if ( a.w <b. w) return a; else if ( b.w <a. w) return b; else return path (a.w, a.m+b.m); },... ); Matrix < path > Q(n,k, mon ); // shortest path matrix Q["ij"] = P["ij"]; Function <int,path > append ([]( int w, path p){ return path (w+p.w, p.m); }; ); } for ( int i =0; i<n; i ++) Q["ij"] = append (A["ik"],Q["kj"]);... Cyclops Tensor Framework 18/21

19 Special operator application: weak scaling from n 0 vertices GTEPS/node Edge weak scaling for uniform random graphs n 0 =74K f=1% MFBC n 0 =74K f=.1% MFBC n 0 =740K f=.01% MFBC n 0 =740K f=.001% MFBC n 0 =74K f=1% CombBLAS n 0 =74K f=.1% CombBLAS n 0 =740K f=.01% CombBLAS n 0 =740K f=.001% CombBLAS #nodes f fraction of nonzeros GTEPS/node Vertex weak scaling for uniform random graphs n 0 =74K k=737 MFBC n 0 =74K k=74 MFBC n 0 =740K k=74 MFBC n 0 =740K k=7 MFBC n 0 =74K k=737 CombBLAS n 0 =74K k=74 CombBLAS n 0 =740K k=74 CombBLAS n 0 =740K k=7 CombBLAS #nodes k vertex degree Cyclops Tensor Framework 19/21

20 Special operator application: strong scaling MTEPS/node Strong scaling of MFBC and CombBLAS for R-MAT S=22 64 E=128 CTF-MFBC E=8 CTF-MFBC E=128 CA-MFBC E=8 CA-MFBC E=128 CombBLAS E=8 CombBLAS MTEPS/node Strong scaling of three versions of MFBC for R-MAT S=22 E=128 adapt=sparse*sparse E=128 dense=sparse*sparse E=128 dense=sparse*dense E=8 adapt=sparse*sparse E=8 dense=sparse*sparse E=8 dense=sparse*dense #nodes #nodes Two comparisons of CTF (MFBC) performance first comparison of different algorithms with CombBLAS with CA-MFBC (statically-mapped comm-efficient matrix distribution) second comparison of different matrix represenations adjacency matrix sparse for all versions frontier sparse or dense rectangular matrix vertices adjacent to frontier (output) sparse or dense rectangular matrix Cyclops Tensor Framework 20/21

21 CTF status and explorations Much ongoing work and future directions in CTF other existing applications algebraic multigrid: easy implementation, but performance not competitive for SpMV and multigrid restriction matrices with special structure spectral element methods: easy implementation, performance not competitive (CTF Hadamard products are currently slow) FFT, bitonic sort, parallel scan (future: HSS matrix computations) ongoing and future work active: development of Python interface (einsum and slicing work) recent: hook-ups for conversion to ScaLAPACK format future: performance improvement for batched tensor operations future: predefined output sparsity for contractions future: tensor factorizations existing collaborations and external applications Aquarius (lead by Devin Matthews) QChem via Libtensor (integration lead by Evgeny Epifanovsky) QBall (DFT code, just matrix multiplication) CC4S (lead by Andreas Grüneis) early collaborations involving Lattice QCD and DMRG Cyclops Tensor Framework 21/21

22 Backup slides Cyclops Tensor Framework 22/21

23 Comparison with NWChem NWChem built using one-sided MPI, not necessarily best performance derives equations via Tensor Contraction Engine (TCE) generates contractions as blocked loops leveraging Global Arrays Strong scaling CCSD on Edison Strong scaling CCSDT on Edison seconds NWChem w20 w15 w10 w8 Aquarius-CTF w20 w15 w10 w8 seconds NWChem w3 w2 Aquarius-CTF w4 w3 w #nodes #nodes Cyclops Tensor Framework 23/21

24 How does CTF achieve parallel scalability? CTF algorithms address fundamental parallelization challenges: load balance communication costs amount of data sent or received number of messages sent or received amount of data moved between memory and cache amount of data moved between memory and disk Cyclops Tensor Framework 24/21

25 Balancing load via a cyclic data decomposition for sparse tensors, a cyclic layout also provides a load-balanced distribution Cyclops Tensor Framework 25/21

26 Our CCSD factorization W ei mn = vei mn + f W ij mn = vij mn + Pj i W ie am = vie am n W ij am = vij am + Pj i v mn ef t f i, e v mn ie t e j W ei mn t a n + f F m i zi a = fi a m 1 2 emn z ab ij = v ab ij + P i j + P a b e e v am ie t e j t a m + e W ei mn t ea mn, e ef vef mn τ ef ij, v ma ef t f i ef f a e t e i + em vie ab t e j + Pb a Pj i me F a e t eb ij P i j m F m i v am ef τ ef ij, t ab mj nf vef mn t af in, vei ma t e m + v ae F im e m em W ie am t eb mj Pb a m ef v ab ef τ ef ij W ij am t b m mn efm W ij mn τmn, ab v am ef τ ef im Cyclops Tensor Framework 26/21

27 Stability of symmetry preserving algorithms Cyclops Tensor Framework 27/21

28 Performance breakdown on BG/Q Performance data for a CCSD iteration with 200 electrons and 1000 orbitals on 4096 nodes of Mira 4 processes per node, 16 threads per process Total time: 18 mins v-orbitals, o-electrons kernel % of time complexity architectural bounds DGEMM 45% O(v 4 o 2 /p) flops/mem bandwidth broadcasts 20% O(v 4 o 2 /p M) multicast bandwidth prefix sum 10% O(p) allreduce bandwidth data packing 7% O(v 2 o 2 /p) integer ops all-to-all-v 7% O(v 2 o 2 /p) bisection bandwidth tensor folding 4% O(v 2 o 2 /p) memory bandwidth Cyclops Tensor Framework 28/21