The various codes that were used for calculation are-
They were tested on three different types of trajectories-
import matplotlib.pyplot as plt
import numpy as np
%matplotlib inline
objects = ('code 1', 'code 2', 'code 3', 'code 4', 'code 5')
y_pos = np.arange(len(objects))
performance = [629,548,575,559,600]
plt.bar(y_pos, performance, align='center', alpha=0.5,color='#880E4F')
plt.xticks(y_pos, objects)
plt.ylabel('Time (ms)')
plt.title('Performance for traj 1')
<matplotlib.text.Text at 0x7f4ae5ef3790>
objects = ('code 1', 'code 2', 'code 3', 'code 4', 'code 5')
y_pos = np.arange(len(objects))
performance = [37,22,26,25,28]
plt.bar(y_pos, performance, align='center', alpha=0.5,color='#880E4F')
plt.xticks(y_pos, objects)
plt.ylabel('Time (s)')
plt.title('Performance for traj 2')
<matplotlib.text.Text at 0x7f4ae5e37590>
Dask is a python library which provides laptop-cluster scalable easy calculations. Dask also allows lazy objects, which prepare the recipe for calculations and then iplement it. Dask will show a lower memory footprint because of the delayed reading. It reads in just enough of the data.
import steinhardt as st
import os
import sys
import subprocess as sub
from dask import delayed
# function to read a file and calculate nucsize
def getQTrajectory(filename):
#create Steinhardt system objects
sys = st.System()
#set inout file and read it
sys.set_inputfile(filename)
sys.read_particle_file()
#set nucsize parameters
sys.set_neighbordistance(3.63)
sys.set_nucsize_parameters(7,0.5,0.5)
#now calculate nucsize
nuc = sys.calculate_nucsize()
return nuc
#function to calculate nucsuze over a traj
def calculate_nuctraj(trajname,nop):
x = []
filename = trajname
natoms=nop
nblock = natoms+9
startblock = 0
count=1
files = []
#convert file to snaps
with open(filename) as infile:
for line in infile:
if(count==1):
ff = 'snap.'+str(startblock)+'.dat'
files.append(ff)
fout = open(ff,'w')
fout.write(line)
#count+=1
elif(count<nblock):
fout.write(line)
#count+=1
else:
fout.close()
count=0
startblock+=1
count+=1
for ff in files:
x.append(delayed (getQTrajectory)(ff))
return x
First, run the function above, as we can see it returns a delayed list
%%timeit
delayed_traj = calculate_nuctraj('traj.light',500)
delayed_traj
10 loops, best of 3: 33.9 ms per loop
The calculation did not really happen yet. It just returned a delayed object.
%%timeit
nucs = []
for i in range(len(delayed_traj)):
nucs.append(delayed_traj[i].compute())
1 loop, best of 3: 761 ms per loop
The calculation is completed now, and it gave faster results that any of the code we tested. Now testing with the longer trajectory.
delayed_traj = calculate_nuctraj('traj.long',500)
delayed_traj
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Delayed('getQTrajectory-0f6ef11b-402e-41eb-82e7-abed1626fc3e'), Delayed('getQTrajectory-d7169f78-5322-476d-807b-21f96a2832b8'), Delayed('getQTrajectory-6ac8450d-3cc9-40a7-8653-71b423c3ad6f'), Delayed('getQTrajectory-181b7c88-7f3a-4469-94f9-c8e18807e232'), Delayed('getQTrajectory-8898f0f7-2e52-4336-b618-5d319eb70b17'), Delayed('getQTrajectory-e32bb0d2-3c86-40b8-931c-22b1741e0d81'), Delayed('getQTrajectory-020d1a60-7a03-43e1-ae4e-bfb37612d3c2'), Delayed('getQTrajectory-db4fa48a-a547-4a74-adfb-3c3fb83e6875'), Delayed('getQTrajectory-0a8b4cac-e4b2-4d5b-8699-e20eabafd8cc'), Delayed('getQTrajectory-c53b95fa-7774-4f23-a100-3caee9db9603'), Delayed('getQTrajectory-838db025-5ecd-4b0e-be00-c44b7e5db75d'), Delayed('getQTrajectory-84dbf8a0-ec52-4008-a210-ff7572542fa8'), Delayed('getQTrajectory-222aabc0-aafd-4290-a007-0ab84d80c4be'), Delayed('getQTrajectory-8e86f1c6-8043-41e1-a97a-6f19e7189644'), Delayed('getQTrajectory-b176214b-4465-4e2e-993c-6725298b128c'), Delayed('getQTrajectory-fdc48fcb-e6ca-43fa-82fd-583348fd6bc0'), Delayed('getQTrajectory-12c3b30a-e739-47d5-98cd-4bd03305f58d'), Delayed('getQTrajectory-dea54a82-5436-48e2-a52f-2faff836fbc4'), Delayed('getQTrajectory-63c2a476-7258-4563-8d30-a07b414a2d05'), Delayed('getQTrajectory-3aaa658d-1adc-4889-a4ee-de76bd886aeb'), Delayed('getQTrajectory-9e248ffe-8c41-40e0-8776-2019c6d0df90'), Delayed('getQTrajectory-3504efb2-b198-4be1-b9ed-8ba51d16b12d'), Delayed('getQTrajectory-33c62ffe-ba71-4041-9e2b-43079ecc0ec3'), Delayed('getQTrajectory-0e0080f8-a9da-4cd0-8dfd-25842c3789ab'), Delayed('getQTrajectory-3b17cbe3-5eed-40da-9cfb-bcf6454d16e2'), ...]
%%timeit
nucs = []
for i in range(len(delayed_traj)):
nucs.append(delayed_traj[i].compute())
--------------------------------------------------------------------------- KeyboardInterrupt Traceback (most recent call last) <ipython-input-50-ebabf56f3a6e> in <module>() ----> 1 get_ipython().run_cell_magic(u'timeit', u'', u'nucs = []\nfor i in range(len(delayed_traj)):\n nucs.append(delayed_traj[i].compute())') /home/users/menonsqr/anaconda2/lib/python2.7/site-packages/IPython/core/interactiveshell.pyc in run_cell_magic(self, magic_name, line, cell) 2115 magic_arg_s = self.var_expand(line, stack_depth) 2116 with self.builtin_trap: -> 2117 result = fn(magic_arg_s, cell) 2118 return result 2119 <decorator-gen-59> in timeit(self, line, cell) /home/users/menonsqr/anaconda2/lib/python2.7/site-packages/IPython/core/magic.pyc in <lambda>(f, *a, **k) 186 # but it's overkill for just that one bit of state. 187 def magic_deco(arg): --> 188 call = lambda f, *a, **k: f(*a, **k) 189 190 if callable(arg): /home/users/menonsqr/anaconda2/lib/python2.7/site-packages/IPython/core/magics/execution.pyc in timeit(self, line, cell) 1055 number = 1 1056 for _ in range(1, 10): -> 1057 time_number = timer.timeit(number) 1058 worst_tuning = max(worst_tuning, time_number / number) 1059 if time_number >= 0.2: /home/users/menonsqr/anaconda2/lib/python2.7/site-packages/IPython/core/magics/execution.pyc in timeit(self, number) 137 gc.disable() 138 try: --> 139 timing = self.inner(it, self.timer) 140 finally: 141 if gcold: <magic-timeit> in inner(_it, _timer) /home/users/menonsqr/anaconda2/lib/python2.7/site-packages/dask/base.pyc in compute(self, **kwargs) 154 dask.base.compute 155 """ --> 156 (result,) = compute(self, traverse=False, **kwargs) 157 return result 158 /home/users/menonsqr/anaconda2/lib/python2.7/site-packages/dask/base.pyc in compute(*args, **kwargs) 400 keys = [x.__dask_keys__() for x in collections] 401 postcomputes = [x.__dask_postcompute__() for x in collections] --> 402 results = schedule(dsk, keys, **kwargs) 403 return repack([f(r, *a) for r, (f, a) in zip(results, postcomputes)]) 404 /home/users/menonsqr/anaconda2/lib/python2.7/site-packages/distributed/client.pyc in get(self, dsk, keys, restrictions, loose_restrictions, resources, sync, asynchronous, direct, retries, priority, fifo_timeout, **kwargs) 2191 try: 2192 results = self.gather(packed, asynchronous=asynchronous, -> 2193 direct=direct) 2194 finally: 2195 for f in futures.values(): /home/users/menonsqr/anaconda2/lib/python2.7/site-packages/distributed/client.pyc in gather(self, futures, errors, maxsize, direct, asynchronous) 1566 return self.sync(self._gather, futures, errors=errors, 1567 direct=direct, local_worker=local_worker, -> 1568 asynchronous=asynchronous) 1569 1570 @gen.coroutine /home/users/menonsqr/anaconda2/lib/python2.7/site-packages/distributed/client.pyc in sync(self, func, *args, **kwargs) 651 return future 652 else: --> 653 return sync(self.loop, func, *args, **kwargs) 654 655 def __repr__(self): /home/users/menonsqr/anaconda2/lib/python2.7/site-packages/distributed/utils.pyc in sync(loop, func, *args, **kwargs) 273 else: 274 while not e.is_set(): --> 275 e.wait(10) 276 if error[0]: 277 six.reraise(*error[0]) /home/users/menonsqr/anaconda2/lib/python2.7/threading.pyc in wait(self, timeout) 612 with self.__cond: 613 if not self.__flag: --> 614 self.__cond.wait(timeout) 615 return self.__flag 616 /home/users/menonsqr/anaconda2/lib/python2.7/threading.pyc in wait(self, timeout) 357 break 358 delay = min(delay * 2, remaining, .05) --> 359 _sleep(delay) 360 if not gotit: 361 if __debug__: KeyboardInterrupt:
distributed.nanny - WARNING - Restarting worker distributed.nanny - WARNING - Restarting worker distributed.nanny - WARNING - Restarting worker distributed.nanny - WARNING - Restarting worker distributed.nanny - WARNING - Restarting worker distributed.nanny - WARNING - Restarting worker distributed.nanny - WARNING - Restarting worker distributed.nanny - WARNING - Restarting worker
Now comparing agaon for traj 1 with the dask implementation-
objects = ('code 1', 'code 2', 'code 3', 'code 4', 'code 5', 'Dask-serial')
y_pos = np.arange(len(objects))
performance = [629,548,575,559,600,253]
plt.bar(y_pos, performance, align='center', alpha=0.5,color='#880E4F')
plt.xticks(y_pos, objects)
plt.ylabel('Time (ms)')
plt.title('Performance for traj 1')
<matplotlib.text.Text at 0x7f4ae0661050>
Dask can set up clusters for easy parallel calculations. There can be local clusters or clusters for various queuing systems like SUNGRID, SLURRM etc.
from distributed import Client, LocalCluster
cluster = LocalCluster()
client = Client(cluster)
client
distributed.nanny - WARNING - Worker process still alive after 47 seconds, killing distributed.nanny - WARNING - Worker process 8003 was killed by signal 15
--------------------------------------------------------------------------- TimeoutError Traceback (most recent call last) <ipython-input-51-326562389c37> in <module>() 1 from distributed import Client, LocalCluster 2 ----> 3 cluster = LocalCluster() 4 client = Client(cluster) 5 client /home/users/menonsqr/anaconda2/lib/python2.7/site-packages/distributed/deploy/local.pyc in __init__(self, n_workers, threads_per_worker, processes, loop, start, ip, scheduler_port, silence_logs, diagnostics_port, services, worker_services, service_kwargs, asynchronous, security, **worker_kwargs) 137 self.worker_kwargs['security'] = security 138 --> 139 self.start(ip=ip, n_workers=n_workers) 140 141 clusters_to_close.add(self) /home/users/menonsqr/anaconda2/lib/python2.7/site-packages/distributed/deploy/local.pyc in start(self, **kwargs) 167 self._started = self._start(**kwargs) 168 else: --> 169 self.sync(self._start, **kwargs) 170 171 @gen.coroutine /home/users/menonsqr/anaconda2/lib/python2.7/site-packages/distributed/deploy/local.pyc in sync(self, func, *args, **kwargs) 160 return future 161 else: --> 162 return sync(self.loop, func, *args, **kwargs) 163 164 def start(self, **kwargs): /home/users/menonsqr/anaconda2/lib/python2.7/site-packages/distributed/utils.pyc in sync(loop, func, *args, **kwargs) 275 e.wait(10) 276 if error[0]: --> 277 six.reraise(*error[0]) 278 else: 279 return result[0] /home/users/menonsqr/anaconda2/lib/python2.7/site-packages/distributed/utils.pyc in f() 260 if timeout is not None: 261 future = gen.with_timeout(timedelta(seconds=timeout), future) --> 262 result[0] = yield future 263 except Exception as exc: 264 error[0] = sys.exc_info() /home/users/menonsqr/anaconda2/lib/python2.7/site-packages/tornado/gen.pyc in run(self) 1131 1132 try: -> 1133 value = future.result() 1134 except Exception: 1135 self.had_exception = True /home/users/menonsqr/anaconda2/lib/python2.7/site-packages/tornado/concurrent.pyc in result(self, timeout) 259 if self._exc_info is not None: 260 try: --> 261 raise_exc_info(self._exc_info) 262 finally: 263 self = None /home/users/menonsqr/anaconda2/lib/python2.7/site-packages/tornado/gen.pyc in run(self) 1139 if exc_info is not None: 1140 try: -> 1141 yielded = self.gen.throw(*exc_info) 1142 finally: 1143 # Break up a reference to itself /home/users/menonsqr/anaconda2/lib/python2.7/site-packages/distributed/deploy/local.pyc in _start(self, ip, n_workers) 187 self.scheduler.start(scheduler_address) 188 --> 189 yield [self._start_worker(**self.worker_kwargs) for i in range(n_workers)] 190 191 self.status = 'running' /home/users/menonsqr/anaconda2/lib/python2.7/site-packages/tornado/gen.pyc in run(self) 1131 1132 try: -> 1133 value = future.result() 1134 except Exception: 1135 self.had_exception = True /home/users/menonsqr/anaconda2/lib/python2.7/site-packages/tornado/concurrent.pyc in result(self, timeout) 259 if self._exc_info is not None: 260 try: --> 261 raise_exc_info(self._exc_info) 262 finally: 263 self = None /home/users/menonsqr/anaconda2/lib/python2.7/site-packages/tornado/gen.pyc in callback(f) 881 for f in children: 882 try: --> 883 result_list.append(f.result()) 884 except Exception as e: 885 if future.done(): /home/users/menonsqr/anaconda2/lib/python2.7/site-packages/tornado/concurrent.pyc in result(self, timeout) 259 if self._exc_info is not None: 260 try: --> 261 raise_exc_info(self._exc_info) 262 finally: 263 self = None /home/users/menonsqr/anaconda2/lib/python2.7/site-packages/tornado/gen.pyc in run(self) 1145 exc_info = None 1146 else: -> 1147 yielded = self.gen.send(value) 1148 1149 if stack_context._state.contexts is not orig_stack_contexts: /home/users/menonsqr/anaconda2/lib/python2.7/site-packages/distributed/deploy/local.pyc in _start_worker(self, death_timeout, **kwargs) 213 if w.status == 'closed' and self.scheduler.status == 'running': 214 self.workers.remove(w) --> 215 raise gen.TimeoutError("Worker failed to start") 216 217 raise gen.Return(w) TimeoutError: Worker failed to start
Client is now a local cluster - it has 8 workers which are the individual cores of the computer
def wrapper_function(delayed_traj):
nucs = []
for i in range(len(delayed_traj)):
nucs.append(delayed_traj[i].compute())
return nucs
The above function is just used to wrap the delayed object calculation - this is required in order to submit the jobs to local cluster.
del_traj = calculate_nuctraj('traj.light',500)
jobs = client.submit(wrapper_function,del_traj)
jobs
jobs is Future function - it is not run yet, but scheduled in different clusters available in the system. Nothing is run yet - but everything is planned. A delayed object on future function.
%%timeit
jj = jobs.result()
100 loops, best of 3: 10.9 ms per loop
results function calculated the results now - this ran really fast! of course, because it ran in parallel.
del_traj = calculate_nuctraj('traj.long',500)
jobs = client.submit(wrapper_function,del_traj)
%%timeit
jj = jobs.result()
100 loops, best of 3: 12.1 ms per loop
objects = ('python mp - traj1', 'dask cluster - traj 1', 'python mp - traj2', 'dask cluster - traj 2')
y_pos = np.arange(len(objects))
performance = [10,450,12,1200]
plt.bar(y_pos, performance, align='center', alpha=0.5,color='#880E4F')
plt.xticks(y_pos, objects)
plt.ylabel('Time (ms - traj1) (s- traj 2)')
plt.title('Performance for traj 1')
<matplotlib.text.Text at 0x7f4a5c418410>