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scripts/run_nb2_vqe.sh

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+#!/bin/bash
+# ============================================================
+# QR-SPPS NB-2: VQE Ground State — 30-Qubit Execution
+# ============================================================
+# Run from: ~/QARPdemo
+#   cd ~/QARPdemo && sbatch run_nb2_vqe.sh
+#
+# All .pkl files are read/written relative to the working directory.
+# Architecture: 40q encoded (NB1) -> 30q VQE executed (this script)
+#   Tier 0+1+2 fully retained + top-10 retail by coupling strength.
+#   E0[30q raw] = -33.5198  ->  E0[40q scaled] = -44.6931 (zero error)
+#   Ansatz: RY+CNOT, depth=3, 120 params, 5 restarts, COBYLA maxiter=2000
+#
+# Execution: single-node, NO MPI.
+#   QARP_DISABLE_MPI=1 prevents QulacsEngine wrapper segfault on ARM A64FX.
+#   Script uses qulacs Observable API directly, not QulacsEngine.
+#
+# Depends on: QRSPPS_hamiltonians.pkl  (NB1 Jupyter notebook)
+# Produces:   QRSPPS_vqe_results.pkl
+#             QRSPPS_vqe_convergence.png
+#             QRSPPS_quantum_vs_classical.png
+#             QRSPPS_vqe_depth_scaling.png
+#
+# Runtime: ~60-90 min
+#   5 restarts x 2 scenarios x ~8 min (30q, depth=3)
+#   + depth study ~15 min (depths 1-5, 1 restart each)
+# ============================================================
+#SBATCH --job-name=qrspps_nb2_vqe
+#SBATCH --nodes=4
+#SBATCH --ntasks-per-node=12
+#SBATCH --cpus-per-task=48
+#SBATCH --partition=Interactive
+#SBATCH --time=48:00:00
+#SBATCH --output=log_nb2_vqe.txt
+
+source ~/QARPdemo/setup_env.sh
+
+# Disable QulacsEngine MPI wrapper - segfaults on ARM A64FX.
+# NB2 uses qulacs Observable API directly (not QulacsEngine).
+export QARP_DISABLE_MPI=1
+export OMP_NUM_THREADS=48
+
+echo "================================================================"
+echo " QR-SPPS NB-2: VQE Ground State (30q Execution)"
+echo "================================================================"
+echo " Start : $(date)"
+echo " Node  : $(hostname)"
+echo " Job   : $SLURM_JOB_ID"
+echo " Dir   : $(pwd)"
+echo ""
+echo " 40q encoded  | 30q executed"
+echo " E0[30q] target: -33.5198"
+echo " E0[40q] target: -44.6931 = -33.5198 x (40/30)"
+echo "================================================================"
+
+# Dependency check
+if [ ! -f "QRSPPS_hamiltonians.pkl" ]; then
+    echo "ERROR: QRSPPS_hamiltonians.pkl not found in $(pwd)"
+    echo "Run NB1 Jupyter notebook first, then cd ~/QARPdemo before sbatch."
+    exit 1
+fi
+
+echo "Input : QRSPPS_hamiltonians.pkl  ($(du -h QRSPPS_hamiltonians.pkl | cut -f1))"
+echo ""
+echo "=== Starting QRSPPS_NB2_VQE_30q.py ==="
+
+python3 QRSPPS_NB2_VQE_30q.py
+
+EXIT=$?
+echo ""
+echo "=== NB2 finished --- exit: $EXIT  ($(date)) ==="
+
+if [ -f "QRSPPS_vqe_results.pkl" ]; then
+    echo "Output: QRSPPS_vqe_results.pkl  ($(du -h QRSPPS_vqe_results.pkl | cut -f1))  OK"
+else
+    echo "ERROR: QRSPPS_vqe_results.pkl not created. Check log_nb2_vqe.txt."
+    exit 1
+fi
+
+echo ""
+echo "Next step:"
+echo "  cd ~/QARPdemo && sbatch run_nb3_nb4.sh"
+exit $EXIT

scripts/run_nb3_nb4.sh

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+#!/bin/bash
+# ============================================================
+# QR-SPPS NB-3 + NB-4: ADAPT-VQE Policy + DOS-QPE
+# ============================================================
+# Run from: ~/QARPdemo
+#   cd ~/QARPdemo && sbatch run_nb3_nb4.sh
+#
+# All .pkl files are read/written relative to the working directory.
+#
+# NB-3 (ADAPT-VQE Policy Optimisation):
+#   6 counterfactual policies ranked by gradient screening.
+#   Warm-starts from NB2 vqe_params_sub_A (30q ansatz parameters).
+#   Each policy runs in ~0.7s (O(1) expectation values, no re-opt).
+#   Runtime: ~15 min total.
+#
+# NB-4 (DOS-QPE Spectral Reconstruction + Cascade Dynamics):
+#   64 Trotter steps, T_max=15.0, dt=0.2381, Nyquist=2.10 (no aliasing).
+#   Cascade: 10 snapshots, T_casc=6.0, dt_casc=0.6.
+#   Tail risk: 6 policies x 60 temperature values.
+#   Runtime: ~20-30 min.
+#
+# Both scripts set QARP_DISABLE_MPI=1 internally.
+# Execution: single-node, NO MPI for either notebook.
+#
+# Depends on: QRSPPS_hamiltonians.pkl  (NB1)
+#             QRSPPS_vqe_results.pkl   (NB2)
+# Produces:   QRSPPS_policy_results.pkl
+#             QRSPPS_dosqpe_results.pkl
+#             QRSPPS_policy_effectiveness.png
+#             QRSPPS_policy_heatmap.png
+#             QRSPPS_policy_map.png
+#             QRSPPS_policy_roi.png
+#             QRSPPS_dosqpe_full.png
+#
+# Expected key results (verifiable against .pkl files):
+#   NB3: Stockpile release best dE[40q] = -7.4505 (16.67% reduction)
+#        Supplier subsidy top ADAPT gradient g = 4.1955
+#   NB4: |A(0)| = 1.0000  |A(T_max)| = 0.0746
+#        E_cutoff = -43.2197  spectral_width = 1.7333
+#        cascade final mean stress = 0.7945
+# ============================================================
+#SBATCH --job-name=qrspps_nb3nb4
+#SBATCH --nodes=4
+#SBATCH --ntasks-per-node=12
+#SBATCH --partition=Interactive
+#SBATCH --time=48:00:00
+#SBATCH --output=log_nb3_nb4.txt
+
+source ~/QARPdemo/setup_env.sh
+
+export QARP_DISABLE_MPI=1
+export OMP_NUM_THREADS=48
+
+echo "================================================================"
+echo " QR-SPPS NB-3 + NB-4: ADAPT-VQE + DOS-QPE"
+echo "================================================================"
+echo " Start : $(date)"
+echo " Node  : $(hostname)"
+echo " Job   : $SLURM_JOB_ID"
+echo " Dir   : $(pwd)"
+echo "================================================================"
+
+# Dependency check
+for PKL in QRSPPS_hamiltonians.pkl QRSPPS_vqe_results.pkl; do
+    if [ ! -f "$PKL" ]; then
+        echo "ERROR: $PKL not found in $(pwd)"
+        echo "Ensure NB1 (Jupyter) and NB2 (run_nb2_vqe.sh) completed."
+        exit 1
+    fi
+    echo "Found : $PKL  ($(du -h $PKL | cut -f1))"
+done
+echo ""
+
+# NB-3
+echo "=== Starting NB-3: QRSPPS_NB3_Policy_30q.py ==="
+echo "    6 policies via ADAPT-VQE gradient screening"
+echo "    Baseline E0[30q]=-33.5198 | E0[40q]=-44.6931"
+echo "    Start: $(date)"
+
+python3 QRSPPS_NB3_Policy_30q.py
+
+NB3_EXIT=$?
+echo "NB3 exit: $NB3_EXIT  ($(date))"
+
+if [ $NB3_EXIT -ne 0 ]; then
+    echo "ERROR: NB-3 failed (exit $NB3_EXIT). NB-4 will not run."
+    exit $NB3_EXIT
+fi
+
+if [ ! -f "QRSPPS_policy_results.pkl" ]; then
+    echo "ERROR: QRSPPS_policy_results.pkl not created. Check log_nb3_nb4.txt."
+    exit 1
+fi
+echo "Output: QRSPPS_policy_results.pkl  ($(du -h QRSPPS_policy_results.pkl | cut -f1))  OK"
+echo ""
+
+# NB-4
+echo "=== Starting NB-4: QRSPPS_NB4_DOSQPE_30q.py ==="
+echo "    64 Trotter steps | T_max=15.0 | dt=0.2381 | Nyquist=2.10"
+echo "    Cascade: 10 snapshots | T_casc=6.0"
+echo "    Start: $(date)"
+
+python3 QRSPPS_NB4_DOSQPE_30q.py
+
+NB4_EXIT=$?
+echo "NB4 exit: $NB4_EXIT  ($(date))"
+
+if [ $NB4_EXIT -ne 0 ]; then
+    echo "ERROR: NB-4 failed (exit $NB4_EXIT). Check log_nb3_nb4.txt."
+    exit $NB4_EXIT
+fi
+
+if [ ! -f "QRSPPS_dosqpe_results.pkl" ]; then
+    echo "ERROR: QRSPPS_dosqpe_results.pkl not created. Check log_nb3_nb4.txt."
+    exit 1
+fi
+echo "Output: QRSPPS_dosqpe_results.pkl  ($(du -h QRSPPS_dosqpe_results.pkl | cut -f1))  OK"
+
+echo ""
+echo "================================================================"
+echo " NB-3 + NB-4 ALL DONE"
+echo " End: $(date)"
+echo "================================================================"
+echo ""
+echo "Next steps:"
+echo "  Step A: cd ~/QARPdemo && sbatch run_nb5_30q.sh    (12h MPI benchmark)"
+echo "  Step B: cd ~/QARPdemo && sbatch run_nb5_final.sh  (after Step A)"
+exit 0

scripts/run_nb5_30q.sh

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+#!/bin/bash
+# ============================================================
+# QR-SPPS NB-5 Part A: MPI State-Vector Benchmark (29q + 30q)
+# ============================================================
+# Run from: ~/QARPdemo
+#   cd ~/QARPdemo && sbatch run_nb5_30q.sh
+#   tail -f nb5_30q_output.log
+#
+# Measures actual 29q and 30q state-vector evaluation times on
+# Fujitsu A64FX using MPI-distributed state-vector simulation.
+# These are the REAL hardware measurements that ground the
+# exponential scaling law (R2=0.9948, doubling rate=1.1993/qubit).
+#
+# MPI layout (2 active ranks):
+#   rank 0 -> 29q  (SV = 8,590 MB, measured ~595s)
+#   rank 1 -> 30q  (SV = 17,180 MB, measured ~1192s) <- PHYSICAL CEILING
+#
+# Memory note (why --nodes=2 is correct):
+#   30q state-vector = 17.2 GB raw.
+#   + MPI overhead + 40-node observable = ~20-24 GB total per rank.
+#   Each A64FX node has 28.9 GB free RAM. 2 nodes = sufficient.
+#   (4-node salloc allocation provides topology stability.)
+#
+# IMPORTANT: mpi4py IS imported in QRSPPS_NB5_measure30q.py intentionally.
+#   This is a standalone sbatch script - NOT run from inside Jupyter.
+#   (Importing mpi4py in Jupyter on a compute node crashes the kernel.)
+#
+# Depends on:  nothing (standalone benchmark - does not need prior pkls)
+# Produces:    QRSPPS_mpi_scaling.pkl  (saved to ~/QARPdemo/)
+#
+# After this completes, run:
+#   cd ~/QARPdemo && sbatch run_nb5_final.sh
+#
+# Runtime: ~35 min  (29q ~595s + 30q ~1192s + overhead)
+# Wall time set to 12:00:00 for safety (interactive partition limit)
+# ============================================================
+#SBATCH --job-name=qrspps_nb5_30q
+#SBATCH --nodes=4
+#SBATCH --ntasks-per-node=12
+#SBATCH --cpus-per-task=4
+#SBATCH --partition=Interactive
+#SBATCH --time=48:00:00
+#SBATCH --output=nb5_30q_output.log
+
+source ~/QARPdemo/setup_env.sh
+
+# NOTE: do NOT set QARP_DISABLE_MPI here.
+# QRSPPS_NB5_measure30q.py uses mpi4py intentionally.
+export OMP_NUM_THREADS=4
+
+echo "================================================================"
+echo " QR-SPPS NB-5A: MPI 29q + 30q State-Vector Benchmark"
+echo "================================================================"
+echo " Start : $(date)"
+echo " Node  : $(hostname)"
+echo " Job   : $SLURM_JOB_ID"
+echo " Dir   : $(pwd)"
+echo " Nodes : $SLURM_JOB_NUM_NODES"
+echo " Tasks : $SLURM_NTASKS"
+echo ""
+echo " rank 0 -> 29q  (SV = 8,590 MB, ~595s)"
+echo " rank 1 -> 30q  (SV = 17,180 MB, ~1192s) <- physical memory ceiling"
+echo ""
+echo " 30q state-vector = 17.2 GB + MPI overhead = ~20-24 GB"
+echo " A64FX free RAM per node = 28.9 GB: fits comfortably"
+echo "================================================================"
+echo ""
+
+echo "=== Starting QRSPPS_NB5_measure30q.py via srun ==="
+
+srun python3 QRSPPS_NB5_measure30q.py
+
+EXIT=$?
+echo ""
+echo "=== srun exit: $EXIT  ($(date)) ==="
+
+# Verify output (saved to ~/QARPdemo/QRSPPS_mpi_scaling.pkl by the script)
+MPI_PKL="$HOME/QARPdemo/QRSPPS_mpi_scaling.pkl"
+if [ -f "$MPI_PKL" ]; then
+    echo "Output: QRSPPS_mpi_scaling.pkl  ($(du -h $MPI_PKL | cut -f1))  OK"
+else
+    echo "WARNING: QRSPPS_mpi_scaling.pkl not found at $MPI_PKL"
+    echo "Check nb5_30q_output.log for errors."
+    exit 1
+fi
+
+echo ""
+echo "================================================================"
+echo " NB-5A DONE  |  End: $(date)"
+echo "================================================================"
+echo ""
+echo "Next step:"
+echo "  cd ~/QARPdemo && sbatch run_nb5_final.sh"
+exit $EXIT

scripts/run_nb5_final.sh

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+#!/bin/bash
+# ============================================================
+# QR-SPPS NB-5 Part B: Scaling Fit + Full Pipeline Summary
+# ============================================================
+# Run from: ~/QARPdemo  (AFTER run_nb5_30q.sh has completed)
+#   cd ~/QARPdemo && sbatch run_nb5_final.sh
+#
+# All .pkl files read/written relative to working directory.
+# QRSPPS_mpi_scaling.pkl is read from ~/QARPdemo/ (absolute path in script).
+#
+# This script:
+#   1. Loads QRSPPS_mpi_scaling.pkl (29q+30q MPI measurements from Part A)
+#   2. Runs single-node VQE benchmark at 12-20q (real energies, real timing)
+#   3. Fits exponential scaling law and extrapolates to 40q
+#   4. Integrates full NB1-NB4 pipeline results (all .pkl files)
+#   5. Adds pipeline_summary for judge cross-verification
+#   6. Saves QRSPPS_scaling_results.pkl + all scaling plots
+#
+# Execution: single-node, NO MPI.
+#
+# Expected results (verified against QRSPPS_scaling_results.pkl):
+#   Scaling law:  t(n) = 7.8785 x 2^(1.1993*n)
+#   R2          = 0.9948   (exact: 0.9947702934)
+#   Doubling    = 1.1993 per qubit
+#   t(40q)      = 4,709,365s = 1,308.2h
+#   40q RAM     = 17,592,186 MB = 17.6 TB
+#   Policy red. = 16.67%  (Stockpile release, dE[40q]=-7.4505)
+#
+# Depends on:  QRSPPS_mpi_scaling.pkl    (run_nb5_30q.sh)
+#              QRSPPS_hamiltonians.pkl   (NB1)
+#              QRSPPS_vqe_results.pkl    (NB2)
+#              QRSPPS_policy_results.pkl (NB3)
+#              QRSPPS_dosqpe_results.pkl (NB4)
+# Produces:    QRSPPS_scaling_results.pkl
+#              QRSPPS_qubit_scaling_full.png
+#              QRSPPS_qubit_scaling.png
+#
+# Runtime: ~15-20 min
+# ============================================================
+#SBATCH --job-name=qrspps_nb5_final
+#SBATCH --nodes=4
+#SBATCH --ntasks-per-node=12
+#SBATCH --partition=Interactive
+#SBATCH --time=48:00:00
+#SBATCH --output=log_nb5_final.txt
+
+source ~/QARPdemo/setup_env.sh
+
+export QARP_DISABLE_MPI=1
+export OMP_NUM_THREADS=48
+
+echo "================================================================"
+echo " QR-SPPS NB-5B: Scaling Fit + Pipeline Summary"
+echo "================================================================"
+echo " Start : $(date)"
+echo " Node  : $(hostname)"
+echo " Job   : $SLURM_JOB_ID"
+echo " Dir   : $(pwd)"
+echo ""
+echo " Expected: R2=0.9948 | rate=1.1993/q | t(40q)=1308.2h | 17.6TB"
+echo "================================================================"
+
+# Dependency check (NB5_Scaling reads mpi_scaling.pkl from ~/QARPdemo/
+# and all others as relative paths from cwd)
+MISSING=0
+
+MPI_PKL="$HOME/QARPdemo/QRSPPS_mpi_scaling.pkl"
+if [ -f "$MPI_PKL" ]; then
+    echo "Found : QRSPPS_mpi_scaling.pkl  ($(du -h $MPI_PKL | cut -f1))"
+else
+    echo "MISSING: $MPI_PKL"
+    echo "Run 'sbatch run_nb5_30q.sh' first and wait for it to complete."
+    MISSING=$((MISSING+1))
+fi
+
+for PKL in QRSPPS_hamiltonians.pkl QRSPPS_vqe_results.pkl \
+           QRSPPS_policy_results.pkl QRSPPS_dosqpe_results.pkl; do
+    if [ -f "$PKL" ]; then
+        echo "Found : $PKL  ($(du -h $PKL | cut -f1))"
+    else
+        echo "MISSING: $PKL in $(pwd)"
+        MISSING=$((MISSING+1))
+    fi
+done
+
+if [ $MISSING -gt 0 ]; then
+    echo ""
+    echo "ERROR: $MISSING required file(s) missing. Pipeline order:"
+    echo "  NB1: Run QRSPPS_NB1_Hamiltonian_40q.ipynb in Jupyter"
+    echo "  NB2: cd ~/QARPdemo && sbatch run_nb2_vqe.sh"
+    echo "  NB3+4: cd ~/QARPdemo && sbatch run_nb3_nb4.sh"
+    echo "  NB5A: cd ~/QARPdemo && sbatch run_nb5_30q.sh"
+    echo "  NB5B: cd ~/QARPdemo && sbatch run_nb5_final.sh  (this script)"
+    exit 1
+fi
+echo ""
+
+echo "=== Starting QRSPPS_NB5_Scaling.py ==="
+
+python3 QRSPPS_NB5_Scaling.py
+
+EXIT=$?
+echo ""
+echo "=== NB5 scaling exit: $EXIT  ($(date)) ==="
+
+if [ ! -f "QRSPPS_scaling_results.pkl" ]; then
+    echo "ERROR: QRSPPS_scaling_results.pkl not created. Check log_nb5_final.txt."
+    exit 1
+fi
+echo "Output: QRSPPS_scaling_results.pkl  ($(du -h QRSPPS_scaling_results.pkl | cut -f1))  OK"
+
+# Verify the three key numbers
+python3 - << 'PYEOF'
+import pickle, sys
+try:
+    with open('QRSPPS_scaling_results.pkl', 'rb') as f:
+        s = pickle.load(f)
+    print("")
+    print("  Scaling law verification (vs .pkl):")
+    print(f"    R2            = {s['r_squared']:.4f}   (expected 0.9948)")
+    print(f"    Doubling rate = {s['doubling_rate']:.4f} (expected 1.1993)")
+    print(f"    t(40q)        = {s['t_40q_predicted']:.0f}s = {s['t_40q_predicted']/3600:.1f}h  (expected 1308.2h)")
+    print(f"    Policy E-red  = {s['policy_energy_reduction_pct']:.2f}%  (expected 16.67%)")
+except Exception as e:
+    print(f"  Verify failed: {e}", file=sys.stderr)
+PYEOF
+
+echo ""
+echo "================================================================"
+echo " FULL QR-SPPS PIPELINE COMPLETE"
+echo " End: $(date)"
+echo "================================================================"
+echo ""
+echo "All .pkl files for judge cross-verification:"
+for PKL in QRSPPS_hamiltonians.pkl QRSPPS_vqe_results.pkl \
+           QRSPPS_policy_results.pkl QRSPPS_dosqpe_results.pkl \
+           QRSPPS_scaling_results.pkl; do
+    if [ -f "$PKL" ]; then
+        echo "  OK  $PKL  ($(du -h $PKL | cut -f1))"
+    else
+        echo "  --  $PKL  MISSING"
+    fi
+done
+echo ""
+echo "Run dashboard:"
+echo "  cd ~/QARPdemo && streamlit run dashboard.py"
+exit $EXIT