Hi Troels,
Unfortunately this commit introduces a bug:
On 27 May 2015 at 03:09, <tlinnet@xxxxxxxxxxxxx> wrote:
Author: tlinnet
Date: Wed May 27 03:09:55 2015
New Revision: 27843
URL: http://svn.gna.org/viewcvs/relax?rev=27843&view=rev
Log:
In pipe_control of minimise, adding the possibility to control verbosity in
multi processor mode.
Modified:
trunk/pipe_control/minimise.py
Modified: trunk/pipe_control/minimise.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/pipe_control/minimise.py?rev=27843&r1=27842&r2=27843&view=diff
==============================================================================
--- trunk/pipe_control/minimise.py (original)
+++ trunk/pipe_control/minimise.py Wed May 27 03:09:55 2015
@@ -31,6 +31,7 @@
from lib.float import isNaN
from lib.io import write_data
from multi import Processor_box
+from multi.misc import Verbosity; mverbosity = Verbosity()
from pipe_control.mol_res_spin import return_spin, spin_loop
from pipe_control import pipes
from pipe_control.pipes import check_pipe
@@ -428,7 +429,7 @@
cdp.grid_zoom_level = level
-def minimise(min_algor=None, line_search=None, hessian_mod=None,
hessian_type=None, func_tol=None, grad_tol=None, max_iter=None,
constraints=True, scaling=True, verbosity=1, sim_index=None):
+def minimise(min_algor=None, line_search=None, hessian_mod=None,
hessian_type=None, func_tol=None, grad_tol=None, max_iter=None,
constraints=True, scaling=True, verbosity=1, mp_verbosity=0,
sim_index=None):
"""Minimisation function.
@keyword min_algor: The minimisation algorithm to use.
@@ -451,6 +452,8 @@
@type scaling: bool
@keyword verbosity: The amount of information to print. The
higher the value, the greater the verbosity.
@type verbosity: int
+ @keyword mp_verbosity: The amount of information to print from
the multi processor module. The higher the value, the greater the
verbosity.
+ @type mp_verbosity: int
@keyword sim_index: The index of the simulation to optimise.
This should be None if normal optimisation is desired.
@type sim_index: None or int
"""
@@ -487,6 +490,9 @@
processor_box = Processor_box()
processor = processor_box.processor
+ # Store the verbosity level for the multiprocessor.
+ mverbosity.set(mp_verbosity)
+
# Single Monte Carlo simulation.
if sim_index != None:
# Reset the minimisation statistics.
@@ -511,8 +517,8 @@
api.minimise(min_algor=min_algor, min_options=min_options,
func_tol=func_tol, grad_tol=grad_tol, max_iterations=max_iter,
constraints=constraints, scaling_matrix=scaling_matrix,
verbosity=verbosity-1, sim_index=i)
# Print out.
- if verbosity and not processor.is_queued():
- print("Simulation " + repr(i+1))
+ if verbosity and processor.is_queued():
+ print("Queueing Simulation nr:" + repr(i+1))
The first print statement should not have been deleted! In the
uni-processor mode, it is required to print out the currently
completed MC simulation. For example before:
"""
$ ./relax -sd Mf.test_opt_constr_newton_gmw_mt_S2_0_970_te_2048_Rex_0_149
[snip]
relax> monte_carlo.setup(number=3)
relax> monte_carlo.create_data(method='back_calc',
distribution='measured', fixed_error=None)
relax> monte_carlo.initial_values()
relax> minimise.execute(min_algor='newton', line_search=None,
hessian_mod=None, hessian_type=None, func_tol=1e-25, grad_tol=None,
max_iter=10000000, constraints=True, scaling=True, verbosity=1)
Over-fit spin deselection:
No spins have been deselected.
Simulation 1
Simulation 2
Simulation 3
relax> monte_carlo.error_analysis()
"""
And after:
"""
$ ./relax -sd Mf.test_opt_constr_newton_gmw_mt_S2_0_970_te_2048_Rex_0_149
[snip]
relax> monte_carlo.setup(number=3)
relax> monte_carlo.create_data(method='back_calc',
distribution='measured', fixed_error=None)
relax> monte_carlo.initial_values()
relax> minimise.execute(min_algor='newton', line_search=None,
hessian_mod=None, hessian_type=None, func_tol=1e-25, grad_tol=None,
max_iter=10000000, constraints=True, scaling=True, verbosity=1,
mp_verbosity=0)
Over-fit spin deselection:
No spins have been deselected.
relax> monte_carlo.error_analysis()
"""
The second printout might be better if the mp_verbosity flag is set,
rather than verbosity. This is not needed for normal analysis, as the
aim is to have the same output and behaviour from the uni-processor
and multi-processor, i.e. before the change:
"""
$ mpirun -np 6 relax -sd
Mf.test_opt_constr_newton_gmw_mt_S2_0_970_te_2048_Rex_0_149
--multi=mpi4py
[snip]
relax> monte_carlo.setup(number=3)
relax> monte_carlo.create_data(method='back_calc',
distribution='measured', fixed_error=None)
relax> monte_carlo.initial_values()
relax> minimise.execute(min_algor='newton', line_search=None,
hessian_mod=None, hessian_type=None, func_tol=1e-25, grad_tol=None,
max_iter=10000000, constraints=True, scaling=True, verbosity=1)
Over-fit spin deselection:
No spins have been deselected.
Idle set: set([2, 3, 4, 5])
Running set: set([1])
Simulation 1
Idle set: set([2, 3, 4, 5])
Running set: set([1])
Simulation 2
Idle set: set([2, 3, 4, 5])
Running set: set([1])
Simulation 3
relax> monte_carlo.error_analysis()
"""
Currently the muti-processor output is delayed until the end, but all
the "Queuing..." statements will pop out at the start before anything
is run. Neither is ideal.
Also, I would suggest having instead:
+ if mp_verbosity and processor.is_queued():
+ print("Queueing simulation " + repr(i+1))
This is to maintain the same format. Also note that these print
statements are in all of the functions of pipe_control.minimise,
however this change is only for one of the functions. So if you would
like to keep this, then please extend to all the functions.
Cheers,
Edward
Re: r27843 - /trunk/pipe_control/minimise.py