I am having a problem with the dauvergne_protocol.py script crashing when I set DIFF_MODEL = 'sphere' All other models run fine except for 'final', which complains about the missing 'sphere' results.
I am running this script with 8 processors using mpirun mpirun -np 8 relax --multi='mpi4py' -n 7 --tee rnd2.log relax_rnd2.py The error message starts: relax> grid_search(lower=None, upper=None, inc=11, constraints=True, verbosity=1) Over-fit spin deselection: No spins have been deselected. Only diffusion tensor parameters will be used. Parallelised diffusion tensor grid search. Traceback (most recent call last): File "/export/home/skinnerj/mypackages/relax-2.2.5/multi/processor.py", line 479, in run ...many lines that might not be helpful... then: Capturing_exception: File "/export/home/skinnerj/mypackages/relax-2.2.5/multi/processor.py", line 522, in run command.run(self, completed) File "/export/home/skinnerj/mypackages/relax-2.2.5/specific_fns/model_free/multi_processor_commands.py", line 129, in run results = self.optimise() File "/export/home/skinnerj/mypackages/relax-2.2.5/specific_fns/model_free/multi_processor_commands.py", line 175, in optimise results = grid_point_array(func=self.mf.func, args=(), points=self.opt_params.subdivision, verbosity=self.opt_params.verbosity) File "/export/home/skinnerj/mypackages/relax-2.2.5/minfx/grid.py", line 264, in grid_point_array n = len(points[0]) Nested Exception from sub processor Rank: 1 Name: kff4-pid14220 Exception type: IndexError Message: index out of bounds Any suggestions will be appreciated. Thanks! John "Jack" Skinner, Ph. D. | Postdoctoral Fellow | University of Chicago Lab: 773.834.0658 | GCIS Room W107E, 929 E. 57th St. Chicago, IL 60637
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