perf: Memory performance improvements

Cargo.toml

@@ -33,6 +33,7 @@ pharmsol = "=0.22.1"
 rand = "0.9.0"
 anyhow = "1.0.100"
 rayon = "1.10.0"
+tikv-jemallocator = "0.6.1"
 
 [features]
 default = []

src/lib.rs

@@ -73,3 +73,9 @@ pub mod prelude {
     pub use pharmsol::fetch_params;
     pub use pharmsol::lag;
 }
+
+use tikv_jemallocator::Jemalloc;
+
+// Use jemalloc as the global allocator
+#[global_allocator]
+static GLOBAL: Jemalloc = Jemalloc;

src/routines/estimation/ipm.rs

@@ -4,7 +4,7 @@ use anyhow::bail;
 use faer::linalg::triangular_solve::solve_lower_triangular_in_place;
 use faer::linalg::triangular_solve::solve_upper_triangular_in_place;
 use faer::{Col, Mat, Row};
-use rayon::prelude::*;
+
 /// Applies Burke's Interior Point Method (IPM) to solve a convex optimization problem.
 ///
 /// The objective function to maximize is:
@@ -93,14 +93,14 @@ pub fn burke(psi: &Psi) -> anyhow::Result<(Weights, f64)> {
 
     let mut psi_inner: Mat<f64> = Mat::zeros(psi.nrows(), psi.ncols());
 
-    let n_threads = faer::get_global_parallelism().degree();
-
     let rows = psi.nrows();
 
-    let mut output: Vec<Mat<f64>> = (0..n_threads).map(|_| Mat::zeros(rows, rows)).collect();
-
     let mut h: Mat<f64> = Mat::zeros(rows, rows);
 
+    // Cache-size threshold: prefer sequential for small matrices to avoid thread overhead
+    // For larger matrices, use faer's built-in parallelism which has better cache behavior
+    const PARALLEL_THRESHOLD: usize = 512;
+
     while mu > eps || norm_r > eps || gap > eps {
         let smu = sig * mu;
         // inner = lam ./ y, elementwise.
@@ -109,46 +109,32 @@ pub fn burke(psi: &Psi) -> anyhow::Result<(Weights, f64)> {
         let w_plam = Col::from_fn(plam.nrows(), |i| plam.get(i) / w.get(i));
 
         // Scale each column of psi by the corresponding element of 'inner'
-
-        if psi.ncols() > n_threads * 128 {
-            psi_inner
-                .par_col_partition_mut(n_threads)
-                .zip(psi.par_col_partition(n_threads))
-                .zip(inner.par_partition(n_threads))
-                .zip(output.par_iter_mut())
-                .for_each(|(((mut psi_inner, psi), inner), output)| {
-                    psi_inner
-                        .as_mut()
-                        .col_iter_mut()
-                        .zip(psi.col_iter())
-                        .zip(inner.iter())
-                        .for_each(|((col, psi_col), inner_val)| {
-                            col.iter_mut().zip(psi_col.iter()).for_each(|(x, psi_val)| {
-                                *x = psi_val * inner_val;
-                            });
-                        });
-                    faer::linalg::matmul::triangular::matmul(
-                        output.as_mut(),
-                        faer::linalg::matmul::triangular::BlockStructure::TriangularLower,
-                        faer::Accum::Replace,
-                        &psi_inner,
-                        faer::linalg::matmul::triangular::BlockStructure::Rectangular,
-                        psi.transpose(),
-                        faer::linalg::matmul::triangular::BlockStructure::Rectangular,
-                        1.0,
-                        faer::Par::Seq,
-                    );
+        // Use sequential column scaling - cache-friendly access pattern
+        psi_inner
+            .as_mut()
+            .col_iter_mut()
+            .zip(psi.col_iter())
+            .zip(inner.iter())
+            .for_each(|((col, psi_col), inner_val)| {
+                col.iter_mut().zip(psi_col.iter()).for_each(|(x, psi_val)| {
+                    *x = psi_val * inner_val;
                 });
+            });
 
-            let mut first_iter = true;
-            for output in &output {
-                if first_iter {
-                    h.copy_from(output);
-                    first_iter = false;
-                } else {
-                    h += output;
-                }
-            }
+        // Use faer's built-in parallelism for matmul - it has better cache tiling
+        // than our manual partitioning which caused false sharing
+        if psi.ncols() > PARALLEL_THRESHOLD {
+            faer::linalg::matmul::triangular::matmul(
+                h.as_mut(),
+                faer::linalg::matmul::triangular::BlockStructure::TriangularLower,
+                faer::Accum::Replace,
+                &psi_inner,
+                faer::linalg::matmul::triangular::BlockStructure::Rectangular,
+                psi.transpose(),
+                faer::linalg::matmul::triangular::BlockStructure::Rectangular,
+                1.0,
+                faer::Par::rayon(0), // Let faer handle parallelism with proper cache tiling
+            );
         } else {
             psi_inner
                 .as_mut()

src/routines/expansion/adaptative_grid.rs

@@ -1,6 +1,5 @@
 use crate::structs::theta::Theta;
 use anyhow::Result;
-use faer::Row;
 
 /// Implements the adaptive grid algorithm for support point expansion.
 ///
@@ -25,36 +24,52 @@ pub fn adaptative_grid(
     ranges: &[(f64, f64)],
     min_dist: f64,
 ) -> Result<()> {
-    let mut candidates = Vec::new();
+    let n_params = ranges.len();
+    let n_spp = theta.nspp();
 
-    // Collect all points first to avoid borrowing conflicts
+    // Pre-compute deltas for each dimension (cache-friendly: sequential access)
+    let deltas: Vec<f64> = ranges.iter().map(|(lo, hi)| eps * (hi - lo)).collect();
+
+    // Pre-allocate flat buffer for candidates to minimize allocations
+    // Max candidates = n_spp * n_params * 2 directions
+    let max_candidates = n_spp * n_params * 2;
+    let mut candidates: Vec<f64> = Vec::with_capacity(max_candidates * n_params);
+    let mut n_candidates = 0usize;
+
+    // Generate candidates using flat buffer
     for spp in theta.matrix().row_iter() {
-        for (j, val) in spp.iter().enumerate() {
-            let l = eps * (ranges[j].1 - ranges[j].0); //abs?
+        for (j, &val) in spp.iter().enumerate() {
+            let l = deltas[j];
+
+            // Check +delta direction
             if val + l < ranges[j].1 {
-                let mut plus = Row::zeros(spp.ncols());
-                plus[j] = l;
-                plus += spp;
-                candidates.push(plus.iter().copied().collect::<Vec<f64>>());
+                // Append candidate point to flat buffer
+                for (k, &v) in spp.iter().enumerate() {
+                    candidates.push(if k == j { v + l } else { v });
+                }
+                n_candidates += 1;
             }
+
+            // Check -delta direction
             if val - l > ranges[j].0 {
-                let mut minus = Row::zeros(spp.ncols());
-                minus[j] = -l;
-                minus += spp;
-                candidates.push(minus.iter().copied().collect::<Vec<f64>>());
+                for (k, &v) in spp.iter().enumerate() {
+                    candidates.push(if k == j { v - l } else { v });
+                }
+                n_candidates += 1;
             }
         }
     }
 
-    // Option 1: Check all points against the original theta, then add them
-    let keep = candidates
-        .iter()
-        .filter(|point| theta.check_point(point, min_dist))
-        .cloned()
-        .collect::<Vec<_>>();
+    // Filter and add valid candidates
+    // Use slice views into the flat buffer to avoid allocations
+    for i in 0..n_candidates {
+        let start = i * n_params;
+        let end = start + n_params;
+        let point = &candidates[start..end];
 
-    for point in keep {
-        theta.add_point(point.as_slice())?;
+        if theta.check_point(point, min_dist) {
+            theta.add_point(point)?;
+        }
     }
 
     Ok(())