qibotn/tools/run_cpu_single_cases.sh

#!/usr/bin/env bash
set -euo pipefail

# Single-node CPU scale probes for expectation benchmarks.
#
# Intended for one 96-core / ~500 GiB RAM node.  The default "probe" mode runs
# moderate MPS and TN cases first.  Larger modes are available after checking
# runtime and memory from the probe output.

ROOT_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")/.." && pwd)"
cd "$ROOT_DIR"

PYTHON_BIN="${PYTHON_BIN:-.venv/bin/python}"
PYTHON_FLAGS="${PYTHON_FLAGS:--u}"
MPIEXEC="${MPIEXEC:-mpiexec}"
TIME_BIN="${TIME_BIN:-/usr/bin/time}"

MPS_RANKS="${MPS_RANKS:-8}"
MPS_THREADS="${MPS_THREADS:-12}"
TN_RANKS="${TN_RANKS:-8}"
TN_THREADS="${TN_THREADS:-12}"

export OMP_NUM_THREADS="${OMP_NUM_THREADS:-1}"
export MKL_NUM_THREADS="${MKL_NUM_THREADS:-1}"

estimate_mps_memory() {
  local nqubits="$1"
  local bond="$2"
  "$PYTHON_BIN" - "$nqubits" "$bond" "$MPS_RANKS" <<'PY'
import sys
n = int(sys.argv[1])
chi = int(sys.argv[2])
ranks = int(sys.argv[3])
resident = n * 2 * chi * chi * 16
per_rank = resident / ranks
print(
    "MPS rough resident memory: "
    f"total={resident / 1024**3:.1f} GiB "
    f"per_rank={per_rank / 1024**3:.1f} GiB "
    "(temporary eig/SVD workspaces are additional)"
)
PY
}

run_timed() {
  echo
  echo "--------------------------------------------------------------------------------"
  echo "$*"
  echo "--------------------------------------------------------------------------------"
  "$TIME_BIN" -v "$@"
}

run_mps_case() {
  local label="$1"
  local nqubits="$2"
  local nlayers="$3"
  local bond="$4"
  shift 4
  echo
  echo "================================================================================"
  echo "$label"
  echo "================================================================================"
  echo "PYTHON_BIN=$PYTHON_BIN MPIEXEC=$MPIEXEC"
  echo "MPS_RANKS=$MPS_RANKS MPS_THREADS=$MPS_THREADS"
  echo "OMP_NUM_THREADS=$OMP_NUM_THREADS MKL_NUM_THREADS=$MKL_NUM_THREADS"
  estimate_mps_memory "$nqubits" "$bond"
  run_timed "$MPIEXEC" -n "$MPS_RANKS" "$PYTHON_BIN" $PYTHON_FLAGS benchmark_cpu_expectation.py \
    --mpi --mps \
    --nqubits "$nqubits" \
    --nlayers "$nlayers" \
    --bond "$bond" \
    --torch-threads "$MPS_THREADS" \
    "$@"
}

run_tn_case() {
  local label="$1"
  local nqubits="$2"
  local nlayers="$3"
  shift 3
  echo
  echo "================================================================================"
  echo "$label"
  echo "================================================================================"
  echo "PYTHON_BIN=$PYTHON_BIN MPIEXEC=$MPIEXEC"
  echo "TN_RANKS=$TN_RANKS TN_THREADS=$TN_THREADS"
  echo "OMP_NUM_THREADS=$OMP_NUM_THREADS MKL_NUM_THREADS=$MKL_NUM_THREADS"
  echo "TN memory is contraction-tree dependent; increase --tn-target-slices if RSS is high."
  run_timed "$MPIEXEC" -n "$TN_RANKS" "$PYTHON_BIN" $PYTHON_FLAGS benchmark_cpu_expectation.py \
    --mpi \
    --nqubits "$nqubits" \
    --nlayers "$nlayers" \
    --torch-threads "$TN_THREADS" \
    "$@"
}

case "${1:-help}" in
  probe)
    run_mps_case "MPS probe: n=40 layers=30 bond=2048" 40 30 2048 \
      --circuits brickwall_cnot \
      --observables ring_xz

    run_tn_case "TN probe: n=28 layers=12 target_slices=8" 28 12 \
      --circuits brickwall_cnot \
      --observables ring_xz \
      --tn-target-slices 8
    ;;

  mps-medium)
    run_mps_case "MPS medium: n=56 layers=40 bond=3072" 56 40 3072 \
      --circuits brickwall_cnot reversed_cnot shifted_cz rxx_rzz \
      --observables ring_xz open_zz mixed_local range2_xx
    ;;

  mps-long)
    run_mps_case "MPS long: n=64 layers=48 bond=4096" 64 48 4096 \
      --circuits brickwall_cnot reversed_cnot shifted_cz rxx_rzz \
      --observables ring_xz open_zz mixed_local range2_xx
    ;;

  tn-medium)
    run_tn_case "TN medium: n=32 layers=16 target_slices=16" 32 16 \
      --circuits brickwall_cnot shifted_cz rxx_rzz \
      --observables ring_xz open_zz range2_xx \
      --tn-target-slices 16
    ;;

  tn-long)
    run_tn_case "TN long: n=36 layers=20 target_slices=32" 36 20 \
      --circuits brickwall_cnot shifted_cz rxx_rzz \
      --observables ring_xz open_zz range2_xx \
      --tn-target-slices 32
    ;;

  help|*)
    cat >&2 <<'EOF'
Usage: tools/run_cpu_single_cases.sh [probe|mps-medium|mps-long|tn-medium|tn-long]

Common overrides:
  PYTHON_BIN=.venv/bin/python
  MPIEXEC=mpiexec
  MPS_RANKS=8 MPS_THREADS=12
  TN_RANKS=8 TN_THREADS=12
  OMP_NUM_THREADS=1 MKL_NUM_THREADS=1
EOF
    exit 2
    ;;
esac