Dear all,
I am new to using relax. I am currently trying to analyse some cpmg
relaxation dispersion data, however, whenever I try and run this I get
the following error:
Exception raised in thread.
Traceback (most recent call last):
File
"/sbgrid/programs/x86_64-linux/relax/4.0.3/gui/analyses/execute.py",
line 87, in run
self.run_analysis()
File
"/sbgrid/programs/x86_64-linux/relax/4.0.3/gui/analyses/auto_relax_disp.py",
line 755, in run_analysis
Relax_disp(pipe_name=self.data.pipe_name,
pipe_bundle=self.data.pipe_bundle, results_dir=self.data.save_dir,
models=self.data.models, grid_inc=self.data.inc,
mc_sim_num=self.data.mc_sim_num,
exp_mc_sim_num=self.data.exp_mc_sim_num,
pre_run_dir=self.data.pre_run_dir,
mc_sim_all_models=self.data.mc_sim_all_models,
insignificance=self.data.insignificance,
numeric_only=self.data.numeric_only, r1_fit=self.data.r1_fit)
File
"/sbgrid/programs/x86_64-linux/relax/4.0.3/auto_analyses/relax_disp.py",
line 137, in __init__
self.run()
File
"/sbgrid/programs/x86_64-linux/relax/4.0.3/auto_analyses/relax_disp.py",
line 616, in run
self.optimise(model=model, model_path=model_path)
File
"/sbgrid/programs/x86_64-linux/relax/4.0.3/auto_analyses/relax_disp.py",
line 397, in optimise
self.interpreter.minimise.grid_search(inc=self.grid_inc)
File
"/sbgrid/programs/x86_64-linux/relax/4.0.3/prompt/uf_objects.py", line
225, in __call__
self._backend(*new_args, **uf_kargs)
File
"/sbgrid/programs/x86_64-linux/relax/4.0.3/pipe_control/minimise.py",
line 213, in grid_search
api.grid_search(lower=model_lower, upper=model_upper,
inc=model_inc, scaling_matrix=scaling_matrix, constraints=constraints,
verbosity=verbosity)
File
"/sbgrid/programs/x86_64-linux/relax/4.0.3/specific_analyses/relax_disp/api.py",
line 621, in grid_search
self.minimise(min_algor='grid', lower=lower, upper=upper, inc=inc,
scaling_matrix=scaling_matrix, constraints=constraints,
verbosity=verbosity, sim_index=sim_index)
File
"/sbgrid/programs/x86_64-linux/relax/4.0.3/specific_analyses/relax_disp/api.py",
line 812, in minimise
minimise_r2eff(spins=spins, spin_ids=spin_ids, min_algor=min_algor,
min_options=min_options, func_tol=func_tol, grad_tol=grad_tol,
max_iterations=max_iterations, constraints=constraints,
scaling_matrix=scaling_matrix[model_index], verbosity=verbosity,
sim_index=sim_index, lower=lower_i, upper=upper_i, inc=inc_i)
File
"/sbgrid/programs/x86_64-linux/relax/4.0.3/specific_analyses/relax_disp/optimisation.py",
line 360, in minimise_r2eff
for exp_type, frq, offset, point in loop_exp_frq_offset_point():
File
"/sbgrid/programs/x86_64-linux/relax/4.0.3/specific_analyses/relax_disp/data.py",
line 1344, in loop_exp_frq_offset_point
for point, di in loop_point(exp_type=exp_type, frq=frq,
offset=offset, return_indices=True):
File
"/sbgrid/programs/x86_64-linux/relax/4.0.3/specific_analyses/relax_disp/data.py",
line 1674, in loop_point
fields = return_cpmg_frqs_single(exp_type=exp_type, frq=frq,
offset=offset, time=time, ref_flag=ref_flag)
File
"/sbgrid/programs/x86_64-linux/relax/4.0.3/specific_analyses/relax_disp/data.py",
line 2854, in return_cpmg_frqs_single
if cdp.cpmg_frqs[id] != point:
KeyError: '500_reference'
However, I'm not sure from the error logs what this error actually
relates to.
In addition, if I try and make changes to the setup and rerun, I get the
error:
Exception raised in thread.
Traceback (most recent call last):
File
"/sbgrid/programs/x86_64-linux/relax/4.0.3/gui/analyses/execute.py",
line 87, in run
self.run_analysis()
File
"/sbgrid/programs/x86_64-linux/relax/4.0.3/gui/analyses/auto_relax_disp.py",
line 755, in run_analysis
Relax_disp(pipe_name=self.data.pipe_name,
pipe_bundle=self.data.pipe_bundle, results_dir=self.data.save_dir,
models=self.data.models, grid_inc=self.data.inc,
mc_sim_num=self.data.mc_sim_num,
exp_mc_sim_num=self.data.exp_mc_sim_num,
pre_run_dir=self.data.pre_run_dir,
mc_sim_all_models=self.data.mc_sim_all_models,
insignificance=self.data.insignificance,
numeric_only=self.data.numeric_only, r1_fit=self.data.r1_fit)
File
"/sbgrid/programs/x86_64-linux/relax/4.0.3/auto_analyses/relax_disp.py",
line 137, in __init__
self.run()
File
"/sbgrid/programs/x86_64-linux/relax/4.0.3/auto_analyses/relax_disp.py",
line 600, in run
self.interpreter.pipe.copy(pipe_from=self.pipe_name,
pipe_to=model_pipe, bundle_to=self.pipe_bundle)
File
"/sbgrid/programs/x86_64-linux/relax/4.0.3/prompt/uf_objects.py", line
225, in __call__
self._backend(*new_args, **uf_kargs)
File
"/sbgrid/programs/x86_64-linux/relax/4.0.3/pipe_control/pipes.py", line
191, in copy
raise RelaxPipeError(pipe_to)
RelaxPipeError: RelaxError: The data pipe 'R2eff - relax_disp (Fri Mar
15 14:03:20 2019)' already exists.
Is there a way to rerun the analysis without reloading all of the input
files etc. as this is rather time-consuming.
Many thanks in advance for your help,
Best wishes,
Mark
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