Okay, made those changes, and it is now running. Thanks.
I've run "svn up" and got the message " Skipped '.' ", which I guess I
can ignore.
Output of relax -i:-
relax repository checkout
Molecular dynamics by NMR data analysis
Copyright (C) 2001-2006 Edward d'Auvergne
Copyright (C) 2006-2012 the relax development team
This is free software which you are welcome to modify and redistribute
under the conditions of the
GNU General Public License (GPL). This program, including all
modules, is licensed under the GPL
and comes with absolutely no warranty. For details type 'GPL' within
the relax prompt.
Assistance in using the relax prompt and scripting interface can be
accessed by typing 'help' within
the prompt.
ImportError: relaxation curve fitting is unavailable, the
corresponding C modules have not been compiled.
Processor fabric: Uni-processor.
Hardware information:
Machine: i686
Processor:
Endianness: little
Operating system information:
System: Linux
Release: 2.6.32-38-generic
Version: #83-Ubuntu SMP Wed Jan 4 11:13:04 UTC 2012
GNU/Linux version: Ubuntu 10.04 lucid
Distribution: Ubuntu 10.04 lucid
Full platform string:
Linux-2.6.32-38-generic-i686-with-Ubuntu-10.04-lucid
Python information:
Architecture: 32bit ELF
Python version: 2.6.5
Python branch: tags/r265
Python build: r265:79063, Apr 16 2010 13:09:56
Python compiler: GCC 4.4.3
Libc version: glibc 2.4
Python implementation: CPython
Python revision: 79063
Python executable: /usr/bin/python
Python flags: sys.flags(debug=0, py3k_warning=0,
division_warning=0, division_new=0, inspect=0, interactive=0,
optimize=0, dont_write_bytecode=0, no_user_site=0, no_site=0,
ignore_environment=0, tabcheck=0, verbose=0, unicode=0,
bytes_warning=0)
Python float info:
sys.floatinfo(max=1.7976931348623157e+308, max_exp=1024,
max_10_exp=308, min=2.2250738585072014e-308, min_exp=-1021,
min_10_exp=-307, dig=15, mant_dig=53, epsilon=2.2204460492503131e-16,
radix=2, rounds=1)
Python module path: ['', '/home1/hugh/installs/relax-1.3',
'/home1/hugh/programs/mattfit', '/usr/lib/python2.6',
'/usr/lib/python2.6/plat-linux2', '/usr/lib/python2.6/lib-tk',
'/usr/lib/python2.6/lib-old', '/usr/lib/python2.6/lib-dynload',
'/usr/lib/python2.6/dist-packages',
'/usr/lib/python2.6/dist-packages/PIL',
'/usr/lib/python2.6/dist-packages/gst-0.10',
'/usr/lib/pymodules/python2.6',
'/usr/lib/python2.6/dist-packages/gtk-2.0',
'/usr/lib/pymodules/python2.6/gtk-2.0',
'/usr/local/lib/python2.6/dist-packages',
'/home1/hugh/installs/relax-1.3/extern/scientific_python/linux2']
Python packages (most are optional):
Package Installed Version Path
minfx True Unknown
/usr/local/lib/python2.6/dist-packages/minfx
bmrblib False
numpy True 1.3.0
/usr/lib/python2.6/dist-packages/numpy
scipy True 0.7.0
/usr/lib/python2.6/dist-packages/scipy
wxPython False
mpi4py False
epydoc False
optparse True 1.5.3
/usr/lib/python2.6/optparse.pyc
readline True
/usr/lib/python2.6/lib-dynload/readline.so
profile True
/usr/lib/python2.6/profile.pyc
bz2 True
/usr/lib/python2.6/lib-dynload/bz2.so
gzip True /usr/lib/python2.6/gzip.pyc
os.devnull True /usr/lib/python2.6/os.pyc
Compiled relax C modules:
Relaxation curve fitting: False
---------
Hugh
On 6 March 2012 14:54, Edward d'Auvergne <[email protected]> wrote:
> Oh, that's a recent change as well. There are a few changes in the
> main line which will require small changes to the relax input scripts.
> I have standardised the value.set and related user functions across
> the different analysis types. The 'bond_length' parameter needs to be
> replaced with 'r'. You might encounter a few of these:
>
> 'bond_length' -> 'r'
> 'heteronucleus' -> 'heteronuc_type'
> 'proton' -> 'proton_type'
>
> I think that's all you'll need to modify in the script, the rest
> should be internally handled within relax.
>
> As for the memory error, I have updated the relax information print
> out to show more details. Could you run 'svn up' and resend the
> output of 'relax -i'?
>
> Cheers,
>
> Edward
>
>
>
> On 6 March 2012 15:29, Hugh RW Dannatt <[email protected]> wrote:
>> Thanks for that, relax does now open properly. However, I now get the
>> following error when trying to run the dauvergne_protocol.py script:-
>>
>> relax> relax_data.read(ri_id='NOE_600', ri_type='NOE',
>> frq=600133000.0, file='noe_600', dir=None, spin_id_col=None,
>> mol_name_col=None, res_num_col=1, res_name_col=None,
>> spin_num_col=None, spin_name_col=None, data_col=3, error_col=4,
>> sep=None, spin_id=None)
>> Opening the file 'noe_600' for reading.
>>
>> relax> value.set(val=1.0200000000000001e-10, param='bond_length',
>> spin_id=None)
>> debug> Execution lock: Release by 'script UI' ('script' mode).
>> Traceback (most recent call last):
>> File "/home1/hugh/installs/relax-1.3/prompt/interpreter.py", line
>> 383, in exec_script
>> runpy.run_module(module, globals)
>> File "/usr/lib/python2.6/runpy.py", line 140, in run_module
>> fname, loader, pkg_name)
>> File "/usr/lib/python2.6/runpy.py", line 34, in _run_code
>> exec code in run_globals
>> File "/home1/hugh/data/pgm298bq/relax/dauvergne_protocol.py", line
>> 205, in <module>
>> value.set(1.02 * 1e-10, 'bond_length')
>> File "/home1/hugh/installs/relax-1.3/prompt/value.py", line 239, in set
>> value.set(val=val, param=param, spin_id=spin_id)
>> File "/home1/hugh/installs/relax-1.3/generic_fns/value.py", line 356, in set
>> set_param_values(param=param, value=val, spin_id=spin_id, force=force)
>> File "/home1/hugh/installs/relax-1.3/specific_fns/model_free/main.py",
>> line 2316, in set_param_values
>> raise RelaxError("The parameter '%s' is unknown." % mf_params[i])
>> RelaxError: RelaxError: The parameter 'bond_length' is unknown.
>>
>>
>>
>> Hugh
>>
>>
>>
>> On 6 March 2012 13:43, Edward d'Auvergne <[email protected]> wrote:
>>> Ok, the message is taking longer than normal to appear. The float128
>>> problem was a recent change in relax. I had just forgotten that
>>> float128 is absent from 32-bit numpy. So on your machine you have no
>>> access to such high precision values. This is only a problem if you
>>> do your own code and analysis development within relax, as no part of
>>> relax currently uses float128.
>>>
>>> Regards,
>>>
>>> Edward
>>>
>>>
>>>
>>> On 6 March 2012 14:34, Edward d'Auvergne <[email protected]> wrote:
>>>> Hi Hugh,
>>>>
>>>> Just quickly, I fixed the float128 import problem. See my commit
>>>> message at https://mail.gna.org/public/relax-commits/2012-03/msg00025.html
>>>> (you might have to wait a few min for the post to be archived and the
>>>> link to work). Just type 'svn up' and the problem will be gone. I'll
>>>> look at the other problem now.
>>>>
>>>> Regards,
>>>>
>>>> Edward
>>>>
>>>>
>>>> On 6 March 2012 14:19, Hugh RW Dannatt <[email protected]> wrote:
>>>>> Hi Edward,
>>>>>
>>>>> I have removed the suggested files from uni_processor.py and the error
>>>>> given is below:-
>>>>>
>>>>> Simulation 495
>>>>> Simulation 496
>>>>> Simulation 497
>>>>> Simulation 498
>>>>> Simulation 499
>>>>> Simulation 500
>>>>> debug> Execution lock: Release by 'script UI' ('script' mode).
>>>>> Traceback (most recent call last):
>>>>> File "/progs/Linux/bin/relax13", line 7, in <module>
>>>>> relax.start()
>>>>> File "/progs/relax-1.3.13/relax.py", line 100, in start
>>>>> processor.run()
>>>>> File "/progs/relax-1.3.13/multi/uni_processor.py", line 135, in run
>>>>> self.callback.init_master(self)
>>>>> File "/progs/relax-1.3.13/multi/processor.py", line 263, in
>>>>> default_init_master
>>>>> self.master.run()
>>>>> File "/progs/relax-1.3.13/relax.py", line 171, in run
>>>>> self.interpreter.run(self.script_file)
>>>>> File "/progs/relax-1.3.13/prompt/interpreter.py", line 300, in run
>>>>> return run_script(intro=self.__intro_string, local=locals(),
>>>>> script_file=script_file, quit=self.__quit_flag,
>>>>> show_script=self.__show_script,
>>>>> raise_relax_error=self.__raise_relax_error)
>>>>> File "/progs/relax-1.3.13/prompt/interpreter.py", line 610, in run_script
>>>>> return console.interact(intro, local, script_file, quit,
>>>>> show_script=show_script, raise_relax_error=raise_relax_error)
>>>>> File "/progs/relax-1.3.13/prompt/interpreter.py", line 495, in
>>>>> interact_script
>>>>> exec_script(script_file, local)
>>>>> File "/progs/relax-1.3.13/prompt/interpreter.py", line 383, in
>>>>> exec_script
>>>>> runpy.run_module(module, globals)
>>>>> File "/usr/lib/python2.6/runpy.py", line 140, in run_module
>>>>> fname, loader, pkg_name)
>>>>> File "/usr/lib/python2.6/runpy.py", line 34, in _run_code
>>>>> exec code in run_globals
>>>>> File "/home1/hugh/data/pgm298bq/relax/dauvergne_protocol.py", line
>>>>> 216, in <module>
>>>>> dAuvergne_protocol(pipe_name=name, diff_model=DIFF_MODEL,
>>>>> mf_models=MF_MODELS, local_tm_models=LOCAL_TM_MODELS,
>>>>> grid_inc=GRID_INC, min_algor=MIN_ALGOR, mc_sim_num=MC_NUM,
>>>>> conv_loop=CONV_LOOP)
>>>>> File "/progs/relax-1.3.13/auto_analyses/dauvergne_protocol.py", line
>>>>> 230, in __init__
>>>>> status.exec_lock.release()
>>>>> MemoryError
>>>>> 3171.454u 7.344s 53:10.23 99.6% 0+0k 16400+0io 14pf+0w
>>>>>
>>>>> ---------------
>>>>>
>>>>> At the same time (as the computer hangs for hours each time I try to
>>>>> test this), I thought I would try to run the most up-to-date of relax,
>>>>> but this has proved problematic. We have installed subversion and
>>>>> downloaded the latest repository as you described. We then had to
>>>>> install "minfx" which was not required for the release version 1.3.13.
>>>>> Is this correct?
>>>>>
>>>>> After this, when trying to run relax, arg_check.py returns an error
>>>>> trying to import "float128" from numpy. It may be that we are running
>>>>> an old version, I will look into this this afternoon.
>>>>>
>>>>> Hugh
>>>>>
>>>>>
>>>>>
>>>>> On 6 March 2012 12:04, Edward d'Auvergne <[email protected]> wrote:
>>>>>> One other point is that I've recently been working on cleaning up,
>>>>>> simplifying, and fixing a few IO stream bugs the multi-processor
>>>>>> package in the 1.3 line of the relax repository since I tagged and
>>>>>> released the 1.3.13 version. So there is a slight chance that I may
>>>>>> accientally have fixed the problem already. But you'll need to check
>>>>>> out the most up to date repository code with the subversion program to
>>>>>> test this.
>>>>>>
>>>>>> Regards,
>>>>>>
>>>>>> Edward
>>>>>>
>>>>>>
>>>>>> On 6 March 2012 12:58, Edward d'Auvergne <[email protected]> wrote:
>>>>>>> Actually, looking the code, it appears as though the multi-processor
>>>>>>> error handling is failing. Which means that there are probably two
>>>>>>> bugs here. One is causing the program to fail, the second in the
>>>>>>> multi-processor error handling is causing the memory error, hiding the
>>>>>>> frist problem. Could you replace the run() function in
>>>>>>> multi/uni_processor.py code? The original code should be:
>>>>>>>
>>>>>>> def run(self):
>>>>>>> try:
>>>>>>> self.pre_run()
>>>>>>> self.callback.init_master(self)
>>>>>>> self.post_run()
>>>>>>> except Exception, e:
>>>>>>> self.callback.handle_exception(self, e)
>>>>>>>
>>>>>>> Could you replace it with:
>>>>>>>
>>>>>>> def run(self):
>>>>>>> self.pre_run()
>>>>>>> self.callback.init_master(self)
>>>>>>> self.post_run()
>>>>>>>
>>>>>>> and see what the error message is? If what I said above is correct,
>>>>>>> then this should uncover the first bug (which then triggers the
>>>>>>> second). By the way, how long does it take to test this problem?
>>>>>>>
>>>>>>> Cheers,
>>>>>>>
>>>>>>> Edward
>>>>>>>
>>>>>>>
>>>>>>>
>>>>>>> On 6 March 2012 12:49, Edward d'Auvergne <[email protected]> wrote:
>>>>>>>> Hi,
>>>>>>>>
>>>>>>>> Thank you for all the details. That really helps in narrowing down
>>>>>>>> the bug! From all the info, the bug is without doubt within the
>>>>>>>> multi-processor package. Cheers. If you have a little time, we can
>>>>>>>> work together and fix this. The changes/fixes will go into the
>>>>>>>> repository version, so you'll need a copy of that for testing. Do you
>>>>>>>> have the subversion program installed? If so, you can obtain the most
>>>>>>>> up to date copy from the repository by typing:
>>>>>>>>
>>>>>>>> $ svn co svn://svn.gna.org/svn/relax/1.3 relax-1.3
>>>>>>>>
>>>>>>>> or if this doesn't work:
>>>>>>>>
>>>>>>>> $ svn co http://svn.gna.org/svn/relax/1.3 relax-1.3
>>>>>>>>
>>>>>>>> If you already have a checked out copy, you can update to the newest
>>>>>>>> copy by typing:
>>>>>>>>
>>>>>>>> $ svn up
>>>>>>>>
>>>>>>>> I'll look at the second bug you've identifed later. It would be
>>>>>>>> appreciated if you created a second bug report for that problem too.
>>>>>>>> I would not recommend reverting to earlier relax versions due to the
>>>>>>>> number of bug fixes and other problems solved since then. This should
>>>>>>>> not affect the model-free results, but the bugs could bite elsewhere.
>>>>>>>> Hopefully I can fix this problem quickly.
>>>>>>>>
>>>>>>>> Cheers,
>>>>>>>>
>>>>>>>> Edward
>>>>>>>>
>>>>>>>>
>>>>>>>> P. S. For reference, the bug report is https://gna.org/bugs/?19528.
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>> On 6 March 2012 12:18, Hugh RW Dannatt <[email protected]>
>>>>>>>> wrote:
>>>>>>>>> Hi Edward,
>>>>>>>>>
>>>>>>>>> Your description sounds very likely the cause of the problem, during
>>>>>>>>> the time where no output is being produced, the computer gets
>>>>>>>>> gradually more and more slow before finally giving up.
>>>>>>>>>
>>>>>>>>> The error is reproducible such that I have tried it on a couple of
>>>>>>>>> different machines and it has failed several times at the same stage.
>>>>>>>>> The error messages tend to vary a little, however. Here are another 2
>>>>>>>>> of the outputs given when the program has failed (I should clarify all
>>>>>>>>> of these messages came from runs done on the same machine, and the
>>>>>>>>> second was run with option "-d" but it hasn't helped very much):-
>>>>>>>>>
>>>>>>>>> Simulation 492
>>>>>>>>> Simulation 493
>>>>>>>>> Simulation 494
>>>>>>>>> Simulation 495
>>>>>>>>> Simulation 496
>>>>>>>>> Simulation 497
>>>>>>>>> Simulation 498
>>>>>>>>> Simulation 499
>>>>>>>>> Simulation 500
>>>>>>>>> Traceback (most recent call last):
>>>>>>>>> File "/usr/local/relax-1.3.13/multi/uni_processor.py", line 136, in
>>>>>>>>> run
>>>>>>>>> self.callback.init_master(self)
>>>>>>>>> File "/usr/local/relax-1.3.13/multi/processor.py", line 263, in
>>>>>>>>> default_init_m
>>>>>>>>> aster
>>>>>>>>> Traceback (most recent call last):
>>>>>>>>> File "/usr/local/bin/relax", line 7, in <module>
>>>>>>>>> relax.start()
>>>>>>>>> File "/usr/local/relax-1.3.13/relax.py", line 100, in start
>>>>>>>>> processor.run()
>>>>>>>>> File "/usr/local/relax-1.3.13/multi/uni_processor.py", line 139, in
>>>>>>>>> run
>>>>>>>>> self.callback.handle_exception(self, e)
>>>>>>>>> File "/usr/local/relax-1.3.13/multi/processor.py", line 250, in
>>>>>>>>> default_handle
>>>>>>>>> _exception
>>>>>>>>> traceback.print_exc(file=sys.stderr)
>>>>>>>>> File "/usr/lib/python2.6/traceback.py", line 227, in print_exc
>>>>>>>>> print_exception(etype, value, tb, limit, file)
>>>>>>>>> File "/usr/lib/python2.6/traceback.py", line 125, in print_exception
>>>>>>>>> print_tb(tb, limit, file)
>>>>>>>>> File "/usr/lib/python2.6/traceback.py", line 69, in print_tb
>>>>>>>>> line = linecache.getline(filename, lineno, f.f_globals)
>>>>>>>>> File "/usr/lib/python2.6/linecache.py", line 14, in getline
>>>>>>>>> lines = getlines(filename, module_globals)
>>>>>>>>> File "/usr/lib/python2.6/linecache.py", line 40, in getlines
>>>>>>>>> return updatecache(filename, module_globals)
>>>>>>>>> File "/usr/lib/python2.6/linecache.py", line 136, in updatecache
>>>>>>>>> lines = fp.readlines()
>>>>>>>>> MemoryError
>>>>>>>>> 9203.219u 258.488s 8:05:09.46 32.5% 0+0k 90962440+0io 2215895pf+0w
>>>>>>>>>
>>>>>>>>> ------------------
>>>>>>>>>
>>>>>>>>> Simulation 489
>>>>>>>>> Simulation 490
>>>>>>>>> Simulation 491
>>>>>>>>> Simulation 492
>>>>>>>>> Simulation 493
>>>>>>>>> Simulation 494
>>>>>>>>> Simulation 495
>>>>>>>>> Simulation 496
>>>>>>>>> Simulation 497
>>>>>>>>> Simulation 498
>>>>>>>>> Simulation 499
>>>>>>>>> Simulation 500
>>>>>>>>> debug> Execution lock: Release by 'script UI' ('script' mode).
>>>>>>>>> debug> Execution lock: Release by 'script UI' ('script' mode).
>>>>>>>>> Traceback (most recent call last):
>>>>>>>>> File "/progs/Linux/bin/relax13", line 7, in <module>
>>>>>>>>> relax.start()
>>>>>>>>> File "/progs/relax-1.3.13/relax.py", line 100, in start
>>>>>>>>> processor.run()
>>>>>>>>> File "/progs/relax-1.3.13/multi/uni_processor.py", line 139, in run
>>>>>>>>> self.callback.handle_exception(self, e)
>>>>>>>>> File "/progs/relax-1.3.13/multi/processor.py", line 250, in
>>>>>>>>> default_handle_exc
>>>>>>>>> eption
>>>>>>>>> traceback.print_exc(file=sys.stderr)
>>>>>>>>> File "/usr/lib/python2.6/traceback.py", line 227, in print_exc
>>>>>>>>> print_exception(etype, value, tb, limit, file)
>>>>>>>>> MemoryError
>>>>>>>>>
>>>>>>>>> 8006.268u 542.873s 8:34:11.81 27.7% 0+0k 225824840+0io
>>>>>>>>> 6192344pf+0w
>>>>>>>>>
>>>>>>>>> ------------------
>>>>>>>>>
>>>>>>>>> If the number of MC simulations is dropped even as little as 100, the
>>>>>>>>> program finishes the fitting successfully, though I then get an error
>>>>>>>>> message to do with the grace files (i've not been using them so I'm
>>>>>>>>> not bothered about this though it will be of interest to you no
>>>>>>>>> doubt):-
>>>>>>>>>
>>>>>>>>> Data pipe 'final': The ts value of 2.6285e-08 is greater than
>>>>>>>>> 1.9714e-08, elimi
>>>>>>>>> nating simulation 94 of spin system ':218@N'.
>>>>>>>>> Data pipe 'final': The ts value of 2.6285e-08 is greater than
>>>>>>>>> 1.9714e-08, elimi
>>>>>>>>> nating simulation 95 of spin system ':218@N'.
>>>>>>>>>
>>>>>>>>> relax> monte_carlo.error_analysis(prune=0.0)
>>>>>>>>>
>>>>>>>>> relax> results.write(file='results',
>>>>>>>>> dir='/ld10c/home1/hugh/data/pgm298bq/relax/
>>>>>>>>> final', compress_type=1, force=True)
>>>>>>>>> Opening the file
>>>>>>>>> '/ld10c/home1/hugh/data/pgm298bq/relax/final/results.bz2' for w
>>>>>>>>> riting.
>>>>>>>>>
>>>>>>>>> relax> grace.write(x_data_type='spin', y_data_type='s2',
>>>>>>>>> spin_id=None, plot_data
>>>>>>>>> ='value', file='s2.agr',
>>>>>>>>> dir='/ld10c/home1/hugh/data/pgm298bq/relax/final/grace'
>>>>>>>>> , force=True, norm=False)
>>>>>>>>> Opening the file
>>>>>>>>> '/ld10c/home1/hugh/data/pgm298bq/relax/final/grace/s2.agr' for
>>>>>>>>> writing.
>>>>>>>>>
>>>>>>>>> relax> grace.write(x_data_type='spin', y_data_type='s2f',
>>>>>>>>> spin_id=None, plot_dat
>>>>>>>>> a='value', file='s2f.agr',
>>>>>>>>> dir='/ld10c/home1/hugh/data/pgm298bq/relax/final/grac
>>>>>>>>> e', force=True, norm=False)
>>>>>>>>> Opening the file
>>>>>>>>> '/ld10c/home1/hugh/data/pgm298bq/relax/final/grace/s2f.agr' for
>>>>>>>>> writing.
>>>>>>>>>
>>>>>>>>> relax> grace.write(x_data_type='spin', y_data_type='s2s',
>>>>>>>>> spin_id=None, plot_dat
>>>>>>>>> a='value', file='s2s.agr',
>>>>>>>>> dir='/ld10c/home1/hugh/data/pgm298bq/relax/final/grac
>>>>>>>>> e', force=True, norm=False)
>>>>>>>>> Opening the file
>>>>>>>>> '/ld10c/home1/hugh/data/pgm298bq/relax/final/grace/s2s.agr' for
>>>>>>>>> writing.
>>>>>>>>>
>>>>>>>>> relax> grace.write(x_data_type='spin', y_data_type='te',
>>>>>>>>> spin_id=None, plot_data
>>>>>>>>> ='value', file='te.agr',
>>>>>>>>> dir='/ld10c/home1/hugh/data/pgm298bq/relax/final/grace'
>>>>>>>>> , force=True, norm=False)
>>>>>>>>> Opening the file
>>>>>>>>> '/ld10c/home1/hugh/data/pgm298bq/relax/final/grace/te.agr' for
>>>>>>>>> writing.
>>>>>>>>>
>>>>>>>>> relax> grace.write(x_data_type='spin', y_data_type='tf',
>>>>>>>>> spin_id=None, plot_data
>>>>>>>>> ='value', file='tf.agr',
>>>>>>>>> dir='/ld10c/home1/hugh/data/pgm298bq/relax/final/grace'
>>>>>>>>> , force=True, norm=False)
>>>>>>>>> Opening the file
>>>>>>>>> '/ld10c/home1/hugh/data/pgm298bq/relax/final/grace/tf.agr' for
>>>>>>>>> writing.
>>>>>>>>>
>>>>>>>>> relax> grace.write(x_data_type='spin', y_data_type='ts',
>>>>>>>>> spin_id=None, plot_data
>>>>>>>>> ='value', file='ts.agr',
>>>>>>>>> dir='/ld10c/home1/hugh/data/pgm298bq/relax/final/grace'
>>>>>>>>> , force=True, norm=False)
>>>>>>>>> Opening the file
>>>>>>>>> '/ld10c/home1/hugh/data/pgm298bq/relax/final/grace/ts.agr' for
>>>>>>>>> writing.
>>>>>>>>>
>>>>>>>>> relax> grace.write(x_data_type='spin', y_data_type='rex',
>>>>>>>>> spin_id=None, plot_dat
>>>>>>>>> a='value', file='rex.agr',
>>>>>>>>> dir='/ld10c/home1/hugh/data/pgm298bq/relax/final/grac
>>>>>>>>> e', force=True, norm=False)
>>>>>>>>> Opening the file
>>>>>>>>> '/ld10c/home1/hugh/data/pgm298bq/relax/final/grace/rex.agr' for
>>>>>>>>> writing.
>>>>>>>>> debug> Execution lock: Release by 'script UI' ('script' mode).
>>>>>>>>> debug> Execution lock: Release by 'script UI' ('script' mode).
>>>>>>>>> Traceback (most recent call last):
>>>>>>>>> File "/ld10c/progs/relax-1.3.13/prompt/interpreter.py", line 383, in
>>>>>>>>> exec_scri
>>>>>>>>> pt
>>>>>>>>> runpy.run_module(module, globals)
>>>>>>>>> File "/usr/lib/python2.6/runpy.py", line 140, in run_module
>>>>>>>>> fname, loader, pkg_name)
>>>>>>>>> File "/usr/lib/python2.6/runpy.py", line 34, in _run_code
>>>>>>>>> exec code in run_globals
>>>>>>>>> File
>>>>>>>>> "/ld10c/home1/hugh/data/pgm298bq/relax/dauvergne_protocol_lessMC.py",
>>>>>>>>> lin
>>>>>>>>> e 216, in <module>
>>>>>>>>> dAuvergne_protocol(pipe_name=name, diff_model=DIFF_MODEL,
>>>>>>>>> mf_models=MF_MODEL
>>>>>>>>> S, local_tm_models=LOCAL_TM_MODELS, grid_inc=GRID_INC,
>>>>>>>>> min_algor=MIN_ALGOR, mc_s
>>>>>>>>> im_num=MC_NUM, conv_loop=CONV_LOOP)
>>>>>>>>> File
>>>>>>>>> "/ld10c/progs/relax-1.3.13/auto_analyses/dauvergne_protocol.py", line
>>>>>>>>> 223
>>>>>>>>> , in __init__
>>>>>>>>> self.execute()
>>>>>>>>> File
>>>>>>>>> "/ld10c/progs/relax-1.3.13/auto_analyses/dauvergne_protocol.py", line
>>>>>>>>> 710
>>>>>>>>> , in execute
>>>>>>>>> self.write_results()
>>>>>>>>> File
>>>>>>>>> "/ld10c/progs/relax-1.3.13/auto_analyses/dauvergne_protocol.py", line
>>>>>>>>> 837
>>>>>>>>> , in write_results
>>>>>>>>> self.interpreter.grace.write(x_data_type='spin',
>>>>>>>>> y_data_type='rex', file='re
>>>>>>>>> x.agr', dir=dir, force=True)
>>>>>>>>> File "/ld10c/progs/relax-1.3.13/prompt/grace.py", line 103, in write
>>>>>>>>> grace.write(x_data_type=x_data_type, y_data_type=y_data_type,
>>>>>>>>> spin_id=spin_i
>>>>>>>>> d, plot_data=plot_data, file=file, dir=dir, force=force, norm=norm)
>>>>>>>>> File "/ld10c/progs/relax-1.3.13/generic_fns/grace.py", line 366, in
>>>>>>>>> write
>>>>>>>>> write_xy_header(sets=len(data[0]), file=file,
>>>>>>>>> data_type=[x_data_type, y_data
>>>>>>>>> _type], seq_type=seq_type, set_names=set_names, norm=norm)
>>>>>>>>> File "/ld10c/progs/relax-1.3.13/generic_fns/grace.py", line 600, in
>>>>>>>>> write_xy_h
>>>>>>>>> eader
>>>>>>>>> units = return_units(data_type[i])
>>>>>>>>> File "/ld10c/progs/relax-1.3.13/specific_fns/model_free/main.py",
>>>>>>>>> line 2394, i
>>>>>>>>> n return_units
>>>>>>>>> raise RelaxNoSpinSpecError
>>>>>>>>> RelaxNoSpinSpecError: RelaxError: The spin system must be specified.
>>>>>>>>>
>>>>>>>>>
>>>>>>>>> 3510.479u 20.741s 59:07.76 99.5% 0+0k 0+3368io 0pf+0w
>>>>>>>>>
>>>>>>>>> ------------------
>>>>>>>>>
>>>>>>>>> Finally, this is the output from relax --info as requested:-
>>>>>>>>>
>>>>>>>>> relax 1.3.13
>>>>>>>>>
>>>>>>>>> Molecular dynamics by NMR data analysis
>>>>>>>>>
>>>>>>>>> Copyright (C) 2001-2006 Edward d'Auvergne
>>>>>>>>> Copyright (C) 2006-2011 the relax development
>>>>>>>>> team
>>>>>>>>>
>>>>>>>>> This is free software which you are welcome to modify and redistribute
>>>>>>>>> under the conditions of the
>>>>>>>>> GNU General Public License (GPL). This program, including all
>>>>>>>>> modules, is licensed under the GPL
>>>>>>>>> and comes with absolutely no warranty. For details type 'GPL' within
>>>>>>>>> the relax prompt.
>>>>>>>>>
>>>>>>>>> Assistance in using the relax prompt and scripting interface can be
>>>>>>>>> accessed by typing 'help' within
>>>>>>>>> the prompt.
>>>>>>>>>
>>>>>>>>> Processor fabric: Uni-processor.
>>>>>>>>>
>>>>>>>>> Hardware information:
>>>>>>>>> Machine: i686
>>>>>>>>> Processor:
>>>>>>>>>
>>>>>>>>> System information:
>>>>>>>>> System: Linux
>>>>>>>>> Release: 2.6.32-37-generic
>>>>>>>>> Version: #81-Ubuntu SMP Fri Dec 2 20:35:14 UTC 2011
>>>>>>>>> GNU/Linux version: Ubuntu 10.04 lucid
>>>>>>>>> Distribution: Ubuntu 10.04 lucid
>>>>>>>>> Full platform string:
>>>>>>>>> Linux-2.6.32-37-generic-i686-with-Ubuntu-10.04-lucid
>>>>>>>>>
>>>>>>>>> Software information:
>>>>>>>>> Architecture: 32bit ELF
>>>>>>>>> Python version: 2.6.5
>>>>>>>>> Python branch: tags/r265
>>>>>>>>> Python build: r265:79063, Apr 16 2010 13:09:56
>>>>>>>>> Python compiler: GCC 4.4.3
>>>>>>>>> Python implementation: CPython
>>>>>>>>> Python revision: 79063
>>>>>>>>> Numpy version: 1.3.0
>>>>>>>>> Libc version: glibc 2.4
>>>>>>>>>
>>>>>>>>> Python packages (most are optional):
>>>>>>>>>
>>>>>>>>> Package Installed Version Path
>>>>>>>>> minfx True Unknown
>>>>>>>>> /ld10c/progs/relax-1.3.13/minfx
>>>>>>>>> bmrblib True Unknown
>>>>>>>>> /ld10c/progs/relax-1.3.13/bmrblib
>>>>>>>>> numpy True 1.3.0
>>>>>>>>> /usr/lib/python2.6/dist-packages/numpy
>>>>>>>>> scipy True 0.7.0
>>>>>>>>> /usr/lib/python2.6/dist-packages/scipy
>>>>>>>>> wxPython False
>>>>>>>>> mpi4py False
>>>>>>>>> epydoc False
>>>>>>>>> optparse True 1.5.3
>>>>>>>>> /usr/lib/python2.6/optparse.pyc
>>>>>>>>> readline True
>>>>>>>>> /usr/lib/python2.6/lib-dynload/readline.so
>>>>>>>>> profile True
>>>>>>>>> /usr/lib/python2.6/profile.pyc
>>>>>>>>> bz2 True
>>>>>>>>> /usr/lib/python2.6/lib-dynload/bz2.so
>>>>>>>>> gzip True
>>>>>>>>> /usr/lib/python2.6/gzip.pyc
>>>>>>>>> os.devnull True
>>>>>>>>> /usr/lib/python2.6/os.pyc
>>>>>>>>>
>>>>>>>>> Compiled relax C modules:
>>>>>>>>> Relaxation curve fitting: True
>>>>>>>>>
>>>>>>>>> ------------------
>>>>>>>>>
>>>>>>>>> Apologies for all the detail but I'm not really sure what to do here.
>>>>>>>>> If it is the multi-processor part of it that is failing, is installing
>>>>>>>>> relax 1.3.11 an option? I previously has 1.3.10 installed and the
>>>>>>>>> commands seem to have changed quite a lot since then. What is your
>>>>>>>>> opinion on the validity of error estimates based on 100 simulations?
>>>>>>>>>
>>>>>>>>> Thanks
>>>>>>>>>
>>>>>>>>> Hugh
>>>>>>>>>
>>>>>>>>>
>>>>>>>>>
>>>>>>>>> On 5 March 2012 08:33, Edward d'Auvergne <[email protected]>
>>>>>>>>> wrote:
>>>>>>>>>> Hi Hugh,
>>>>>>>>>>
>>>>>>>>>> I'm pretty sure this error has not been encountered before. It at
>>>>>>>>>> least hasn't been reported. I've never seen anything close to this
>>>>>>>>>> before, but I would guess that this is an infinitely recursive
>>>>>>>>>> exception (the error is being caught but, in the process, the error
>>>>>>>>>> occurs again, being caught a second time, then the 3rd error occurs,
>>>>>>>>>> is caught a 3rd time, with this continuing until your computer runs
>>>>>>>>>> out of RAM and swap space and relax is killed by the operating
>>>>>>>>>> system). The error seems to occur within the error handing portion
>>>>>>>>>> of
>>>>>>>>>> Gary Thompson's multi-processor framework (you are using the
>>>>>>>>>> uni-processor fabric of the framework here), so maybe Gary might know
>>>>>>>>>> a solution?
>>>>>>>>>>
>>>>>>>>>> Is this error reproducible? For testing, can you drop the number of
>>>>>>>>>> Monte Carlo simulations down to say 5? Running relax with the debug
>>>>>>>>>> flag might also help:
>>>>>>>>>>
>>>>>>>>>> $ relax --debug
>>>>>>>>>>
>>>>>>>>>> or:
>>>>>>>>>>
>>>>>>>>>> $ relax -d
>>>>>>>>>>
>>>>>>>>>> Are you using the GUI or scripting user interface? The output of:
>>>>>>>>>>
>>>>>>>>>> $ relax --info
>>>>>>>>>>
>>>>>>>>>> might also be useful. As for your data set being too large, relax
>>>>>>>>>> has
>>>>>>>>>> been used on much bigger systems before so this should not be an
>>>>>>>>>> issue. One last thing, would you be able to create a bug report for
>>>>>>>>>> this error (https://gna.org/bugs/?func=additem&group=relax)? All of
>>>>>>>>>> the info/log files can then be pasted/attached there, and it is a
>>>>>>>>>> useful future reference for anyone who encounters the same or a
>>>>>>>>>> similar bug.
>>>>>>>>>>
>>>>>>>>>> Cheers,
>>>>>>>>>>
>>>>>>>>>> Edward
>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>> On 2 March 2012 12:33, Hugh RW Dannatt <[email protected]>
>>>>>>>>>> wrote:
>>>>>>>>>>> Dear All,
>>>>>>>>>>>
>>>>>>>>>>> Having completed the fitting of 1 dataset without any problems, I am
>>>>>>>>>>> now moving onto another. Everything has worked fine until I change
>>>>>>>>>>> the
>>>>>>>>>>> DIFF_MODEL to "final" and try to run the program again to get error
>>>>>>>>>>> estimates on my fitted parameters.
>>>>>>>>>>>
>>>>>>>>>>> The program successfully re-opens all the results file and selects
>>>>>>>>>>> the
>>>>>>>>>>> diffusion model. Then all 500 simulations are done without issue,
>>>>>>>>>>> but
>>>>>>>>>>> as soon as the program has finished this, it stops outputting
>>>>>>>>>>> anything
>>>>>>>>>>> to the screen for a long time (>12 hrs). During this time, the CPU
>>>>>>>>>>> and
>>>>>>>>>>> Memory use is very high and the computer runs slowly. Eventually I
>>>>>>>>>>> get
>>>>>>>>>>> a "Memory Error" and a whole load of messages outputted to the
>>>>>>>>>>> screen,
>>>>>>>>>>> which I have pasted below. I should emphasize that all the stages of
>>>>>>>>>>> running this program with different diffusion models have run fine,
>>>>>>>>>>> and the computer I'm using is a relatively fast machine (dual core
>>>>>>>>>>> Pentium 4, 2 GB RAM).
>>>>>>>>>>>
>>>>>>>>>>> Has anyone had a similar problem? This dataset is larger than the
>>>>>>>>>>> previous one which fit without issue (current one has 6 measurements
>>>>>>>>>>> per 176 residues), but I can't imagine this being the cause of this
>>>>>>>>>>> problem.
>>>>>>>>>>>
>>>>>>>>>>> Thanks
>>>>>>>>>>>
>>>>>>>>>>> Hugh
>>>>>>>>>>>
>>>>>>>>>>> ----
>>>>>>>>>>>
>>>>>>>>>>> Simulation 485
>>>>>>>>>>> Simulation 486
>>>>>>>>>>> Simulation 487
>>>>>>>>>>> Simulation 488
>>>>>>>>>>> Simulation 489
>>>>>>>>>>> Simulation 490
>>>>>>>>>>> Simulation 491
>>>>>>>>>>> Simulation 492
>>>>>>>>>>> Simulation 493
>>>>>>>>>>> Simulation 494
>>>>>>>>>>> Simulation 495
>>>>>>>>>>> Simulation 496
>>>>>>>>>>> Simulation 497
>>>>>>>>>>> Simulation 498
>>>>>>>>>>> Simulation 499
>>>>>>>>>>> Simulation 500
>>>>>>>>>>>
>>>>>>>>>>>
>>>>>>>>>>> Traceback (most recent call last):
>>>>>>>>>>> File "/progs/relax-1.3.13/multi/uni_processor.py", line 136, in run
>>>>>>>>>>> self.callback.init_master(self)
>>>>>>>>>>> File "/progs/relax-1.3.13/multi/processor.py", line 263, in
>>>>>>>>>>> default_init_master
>>>>>>>>>>> self.master.run()
>>>>>>>>>>> File "/progs/relax-1.3.13/relax.py", line 171, in run
>>>>>>>>>>> self.interpreter.run(self.script_file)
>>>>>>>>>>> File "/progs/relax-1.3.13/prompt/interpreter.py", line 300, in run
>>>>>>>>>>> return run_script(intro=self.__intro_string, local=locals(),
>>>>>>>>>>> script_file=script_file, quit=self.__quit_flag,
>>>>>>>>>>> show_script=self.__show_script,
>>>>>>>>>>> raise_relax_error=self.__raise_relax_error)
>>>>>>>>>>> File "/progs/relax-1.3.13/prompt/interpreter.py", line 610, in
>>>>>>>>>>> run_script
>>>>>>>>>>> return console.interact(intro, local, script_file, quit,
>>>>>>>>>>> show_script=show_script, raise_relax_error=raise_relax_error)
>>>>>>>>>>> File "/progs/relax-1.3.13/prompt/interpreter.py", line 495, in
>>>>>>>>>>> interact_script
>>>>>>>>>>> exec_script(script_file, local)
>>>>>>>>>>> File "/progs/relax-1.3.13/prompt/interpreter.py", line 383, in
>>>>>>>>>>> exec_script
>>>>>>>>>>> runpy.run_module(module, globals)
>>>>>>>>>>> File "/usr/lib/python2.6/runpy.py", line 140, in run_module
>>>>>>>>>>> fname, loader, pkg_name)
>>>>>>>>>>> File "/usr/lib/python2.6/runpy.py", line 34, in _run_code
>>>>>>>>>>> exec code in run_globals
>>>>>>>>>>> File "/home1/hugh/data/pgm298bq/relax/dauvergne_protocol.py", line
>>>>>>>>>>> 216, in <module>
>>>>>>>>>>> dAuvergne_protocol(pipe_name=name, diff_model=DIFF_MODEL,
>>>>>>>>>>> mf_models=MF_MODELS, local_tm_models=LOCAL_TM_MODELS,
>>>>>>>>>>> grid_inc=GRID_INC, min_algor=MIN_ALGOR, mc_sim_num=MC_NUM,
>>>>>>>>>>> conv_loop=CONV_LOOP)
>>>>>>>>>>> File "/progs/relax-1.3.13/auto_analyses/dauvergne_protocol.py",
>>>>>>>>>>> line
>>>>>>>>>>> 223, in __init__
>>>>>>>>>>> Traceback (most recent call last):
>>>>>>>>>>> File "/progs/Linux/bin/relax13", line 7, in <module>
>>>>>>>>>>> relax.start()
>>>>>>>>>>> File "/progs/relax-1.3.13/relax.py", line 100, in start
>>>>>>>>>>> processor.run()
>>>>>>>>>>> File "/progs/relax-1.3.13/multi/uni_processor.py", line 139, in run
>>>>>>>>>>> self.callback.handle_exception(self, e)
>>>>>>>>>>> File "/progs/relax-1.3.13/multi/processor.py", line 250, in
>>>>>>>>>>> default_handle_exception
>>>>>>>>>>> traceback.print_exc(file=sys.stderr)
>>>>>>>>>>> File "/usr/lib/python2.6/traceback.py", line 227, in print_exc
>>>>>>>>>>> print_exception(etype, value, tb, limit, file)
>>>>>>>>>>> File "/usr/lib/python2.6/traceback.py", line 125, in
>>>>>>>>>>> print_exception
>>>>>>>>>>> print_tb(tb, limit, file)
>>>>>>>>>>> File "/usr/lib/python2.6/traceback.py", line 69, in print_tb
>>>>>>>>>>> line = linecache.getline(filename, lineno, f.f_globals)
>>>>>>>>>>> File "/usr/lib/python2.6/linecache.py", line 14, in getline
>>>>>>>>>>> lines = getlines(filename, module_globals)
>>>>>>>>>>> File "/usr/lib/python2.6/linecache.py", line 40, in getlines
>>>>>>>>>>> return updatecache(filename, module_globals)
>>>>>>>>>>> File "/usr/lib/python2.6/linecache.py", line 136, in updatecache
>>>>>>>>>>> lines = fp.readlines()
>>>>>>>>>>> MemoryError
>>>>>>>>>>> 9078.655u 666.933s 10:55:29.66 24.7% 0+0k 241482000+0io
>>>>>>>>>>> 6665721pf+0w
>>>>>>>>>>>
>>>>>>>>>>> _______________________________________________
>>>>>>>>>>> relax (http://nmr-relax.com)
>>>>>>>>>>>
>>>>>>>>>>> This is the relax-users mailing list
>>>>>>>>>>> [email protected]
>>>>>>>>>>>
>>>>>>>>>>> To unsubscribe from this list, get a password
>>>>>>>>>>> reminder, or change your subscription options,
>>>>>>>>>>> visit the list information page at
>>>>>>>>>>> https://mail.gna.org/listinfo/relax-users
>>>>>>>>>
>>>>>>>>>
>>>>>>>>>
>>>>>>>>> --
>>>>>>>>> Hugh Dannatt
>>>>>>>>> PhD Student Researcher
>>>>>>>>>
>>>>>>>>> Prof. Jon Waltho Lab
>>>>>>>>> Department of Molecular Biology & Biotechnology
>>>>>>>>> University of Sheffield
>>>>>>>>> Firth Court
>>>>>>>>> Western Bank
>>>>>>>>> Sheffield
>>>>>>>>> S10 2TN
>>>>>>>>>
>>>>>>>>> 0114 222 2729
>>>>>
>>>>>
>>>>>
>>>>> --
>>>>> Hugh Dannatt
>>>>> PhD Student Researcher
>>>>>
>>>>> Prof. Jon Waltho Lab
>>>>> Department of Molecular Biology & Biotechnology
>>>>> University of Sheffield
>>>>> Firth Court
>>>>> Western Bank
>>>>> Sheffield
>>>>> S10 2TN
>>>>>
>>>>> 0114 222 2729
>>
>>
>>
>> --
>> Hugh Dannatt
>> PhD Student Researcher
>>
>> Prof. Jon Waltho Lab
>> Department of Molecular Biology & Biotechnology
>> University of Sheffield
>> Firth Court
>> Western Bank
>> Sheffield
>> S10 2TN
>>
>> 0114 222 2729
>>
>> _______________________________________________
>> relax (http://nmr-relax.com)
>>
>> This is the relax-users mailing list
>> [email protected]
>>
>> To unsubscribe from this list, get a password
>> reminder, or change your subscription options,
>> visit the list information page at
>> https://mail.gna.org/listinfo/relax-users
--
Hugh Dannatt
PhD Student Researcher
Prof. Jon Waltho Lab
Department of Molecular Biology & Biotechnology
University of Sheffield
Firth Court
Western Bank
Sheffield
S10 2TN
0114 222 2729
_______________________________________________
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