Single circuits benchmarks with data and plots

nersc/single_circuits/README.md

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+
+# Benchmarking quantum circuits
+
+
+## Run with Python `venv`
+
+### `lightning-kokkos` from pypi wheels
+
+Python venv with pypi wheels
+```
+cd /global/common/software/m4693/
+
+module load python
+mkdir -p venv
+python -m venv venv/qml_LK
+source venv/qml_LK/bin/activate
+
+cd /global/cfs/cdirs/m4693/qml-benchmarks-devel
+pip install -e .  # --user
+
+pip install ray  # for other experiments
+
+pip install pennylane-lightning
+pip install pennylane-lightning[kokkos]
+
+pip install pennylane-catalyst
+```
+
+Start interactive job on CPU node for testing
+``` bash
+salloc -q interactive -C cpu -t 0:30:00 -A m4693
+
+# and execute in this interactive session:
+
+source /global/common/software/m4693/venv/qml_LK/bin/activate
+cd nersc/
+
+# to restrict the number of threads:
+export OMP_NUM_THREADS=32
+python3 single_circuits/demo_variational.py -q lightning.qubit -n 15,20 -r
+```
+
+Stats on interactive CPU node (nid004079)
+```
+> Weights as native numpy arrays
+lightning.qubit
+  15 -  0.1 s
+  20 -  3.3 s
+  21 -  7 s
+  22 - 16 s
+  23 - 35 s
+lightning.kokkos
+  23 -  1 s
+  25 -  5 s (7 s with 32 threads)
+  26 - 34 s
+
+> Benchmarking numpy/qml.numpy, gradients with "adjoint"
+> no-grad: qml.np.array(requires_grad=True) but no jacobian requested
+lightning.qubit
+         numpy  qml.np    qml.np    qjit     qjit    qjit
+               no-grad      grad    comp  no-grad    grad
+  15 -    0.14    0.16       1.3    10.4      0.1    error
+  16 -    0.24    0.25       2.0    11.6      0.2 
+  17 -    0.44    0.42       3.7    12.8      0.3 
+  20 -    3.75    3.74      32.6    19.8      3.4 
+> NotImplementedError: Converting dtype('O') to a ctypes type
+lightning.kokkos (with 32 threads)
+         numpy  qml.np    qml.np    qjit     qjit    qjit
+               no-grad      grad    comp  no-grad    grad
+  15 -     0.1     0.1       0.7    10.3      0.0        
+  20 -     0.3     0.3       2.4    16.6      0.3        
+  23 -     1.4     1.4      15.1    21.5      1.3        
+  25 -     6.9     6.9     101.1    30.7      7.3        
+
+> Benchmarking numpy/qml.numpy, gradients with "finite-diff"
+lightning.qubit
+         numpy  qml.np    qml.np    qjit     qjit    qjit
+               no-grad      grad    comp  no-grad    grad
+  15 -     0.1     0.2         -     9.9      0.0    42.3 
+  16 -     0.1     0.3         -    11.1      0.1    87.7 
+  17 -     0.3     0.4         -    12.3      0.2          
+  20 -     2.6     3.0         -    18.2      2.5          
+
+lightning.kokkos (with 32 threads)
+         numpy  qml.np    qml.np    qjit     qjit    qjit
+               no-grad      grad    comp  no-grad    grad
+  15 -     0.1     0.1         -    10.1      0.0    27.3    
+  20 -     0.2     0.3         -    16.1      0.3   189.4    
+  23 -     1.3     1.5         -    21.3      1.4       -    
+  25 -     6.5     6.6         -    30.4      7.6       -    
+```
+
+### `lightning-kokkos` from source with CUDA
+
+lightning-kokkos with GPU
+- https://pypi.org/project/PennyLane-Lightning-Kokkos/
+- https://docs.pennylane.ai/projects/lightning/en/stable/lightning_kokkos/installation.html
+- https://github.com/PennyLaneAI/lightning-on-hpc/blob/main/DataCollection/distributed/LUMI_LKOKKOS_VQE/README.md- 
+
+``` bash
+cd /global/common/software/m4693/
+
+module load cudatoolkit
+
+module load python
+mkdir -p venv
+python -m venv venv/qml_LK_GPU
+source venv/qml_LK_GPU/bin/activate
+
+python -m pip install pip==22.0
+
+git clone https://github.com/PennyLaneAI/pennylane-lightning.git
+cd pennylane-lightning
+
+git checkout v0.36.0
+
+pip install -r requirements.txt
+pip install ray
+
+# pip install pennylane-catalyst  # [added later]
+
+# install lightning-qubit as prerequisite
+CXX=$(which CC) python -m pip install -e . --verbose
+
+CXX=$(which CC) CMAKE_ARGS="-DKokkos_ENABLE_OPENMP=ON -DKokkos_ENABLE_CUDA=ON -DKokkos_ARCH_AMPERE80:BOOL=ON -DCMAKE_CXX_COMPILER=$(which CC)" PL_BACKEND="lightning_kokkos" python -m pip install . --verbose
+```
+
+Start interactive job on GPU node for testing
+``` bash
+salloc -q interactive -C gpu -t 0:30:00 -A m4693
+
+# and execute in this interactive session:
+
+source /global/common/software/m4693/venv/qml_LK_GPU/bin/activate
+cd nersc/
+
+# to restrict the number of threads:
+#export OMP_NUM_THREADS=1
+
+python3 single_circuits/demo_variational.py -q lightning.kokkos -n 20,25 -r
+```
+
+Stats on interactive GPU node (nid200381)
+```
+lightning.kokkos
+  23 -    s
+  25 -  3 s
+  26 -  6 s
+  27 - 12 s
+  28 - 25 s
+
+> Benchmarking numpy/qml.numpy, gradients
+> no-grad: qml.np.array(requires_grad=True) but no jacobian requested
+lightning.kokkos
+         numpy  qml.np  jacobian    qjit     qjit    qjit
+               no-grad      grad    comp  no-grad    grad
+  22 -       s     2 s       5 s    20 s      1 s
+  23 -       s     4 s       9 s
+  25 -     3 s    18 s      37 s    50 s     24 s
+  26 -     6 s
+  27 -    12 s
+  28 -    25 s
+> Kokkos::Cuda ERROR: Failed to call Kokkos::Cuda::finalize()
+
+> Benchmarking numpy/qml.numpy, gradients with "finite-diff"
+lightning.kokkos
+         numpy   qml.np   qml.np    qjit     qjit    qjit
+                no-grad     grad    comp  no-grad    grad
+  15 -                              10.3      0.1    52.7
+  20 -                              16.5      0.4
+  22 -     0.3      0.5        -    20.4      1.1          
+  23 -     0.6      0.8        -    22.9      2.8          
+  25 -     2.6      2.9        -    49.1     24.0          
+  26 -     5.6      5.8        -                           
+
+```
+
+Run batch of circuits in parallel
+``` bash
+# @ray.remote(num_gpus=0.5) has same runtime than num_gpus=1
+time python3 single_circuits/batch_variational.py -n 26 -s 4
+
+# move task to background and monitor GPU usage
+nvidia-smi
+```
+
+Stats on 1 interactive GPU node
+```
+ray_init in 7 to 15 s
+> How long does 1 circuit run on its GPU?
+25 features
+  samples run_time  run_time/sample*gpu
+  -                 3
+ 16       32        8
+26 features
+  samples run_time  run_time/sample*gpu
+  -                 6
+  4       10        10
+  8       23        11
+ 16       39        10
+ 32       77        10
+> create dev 1.8 s
+> create circuit < 1 ms
+27 features
+  samples run_time  run_time/sample*gpu
+  -                 12
+  4       16        16
+  8       31        15
+> Overhead of 4 s per circuit with Ray
+> This includes creating dev + circuit
+
+30 features
+  samples run_time  run_time/sample*gpu
+  -                 n.a.
+  4       120       120
+> create dev 3.3 s
+> create circuit < 1 ms
+
+> Run r circuits sequentially within 1 ray job:
+batch_variational.py -n 26 -s 32 -r 8
+  total: 48.949 s
+  per_circuit: 6.119 s
+> per circuit runtime is equivalent to run w/o ray
+```
+
+## Run in `podman` containers 
+
+Prerequisite: Make sure to have datasets available in `single_circuits/linearly_separable`.
+
+Start interactive job on CPU node for testing
+``` bash
+salloc -q interactive -C cpu -t 0:30:00 -A m4693
+
+# and execute in this interactive session:
+
+IMG=tgermain/ubu22-pennylane-ray
+
+# For preliminary testing whether image is available on node:
+CFSH=/global/cfs/cdirs/m4693  # CFS home
+REPO_DIR=$CFSH/qml-benchmarks-devel  # qml-benchmark repo
+ROOT_DIR=$REPO_DIR/nersc/root  # to access local python packages
+WORK_DIR=$REPO_DIR/nersc  # to store output files
+# Mount /tmp to avoid following error with Ray:
+#     ValueError: Can't find a `node_ip_address.json` file
+
+podman-hpc run -it \
+    --net host \
+    --volume /tmp:/tmp \
+    --volume $ROOT_DIR:/root \
+    --volume $REPO_DIR:/qml-benchmarks \
+    --volume $WORK_DIR:/work_dir \
+    --workdir /work_dir \
+    -e HDF5_USE_FILE_LOCKING='FALSE' \
+    --shm-size=10.24gb \
+    $IMG bash
+
+# Then execute in container, in `work_dir/`:
+
+python3 single_circuits/circuit_variational.py --model IQPVariationalClassifier --numFeatures 21 --inputPath single_circuits/linearly_separable/
+
+python3 single_circuits/demo_variational.py
+
+# exit container
+
+# Run container interactively with wrapper
+./wrap_podman.sh $IMG "python3 single_circuits/demo_variational.py"
+```
+
+## Plot benchmarks
+
+```
+cd /global/common/software/m4693/
+
+module load python
+mkdir -p venv
+
+python -m venv venv/qml_plot
+source venv/qml_plot/bin/activate
+
+pip install matplotlib pandas
+```
+
+```
+source /global/common/software/m4693/venv/qml_plot/bin/activate
+
+```