s.cell_system.tune_skin() ignores short range cutoff #2961
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I can have a look at this at the coding day. |
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3011: tune_skin: add adjust_max_skin feature. r=RudolfWeeber a=pkreissl Fixes #2961 Description of changes: - Add `adjust_max_skin` parameter to `tune_skin()` method, which adds the option to automatically adjust `max_skin` if the passed value is larger than permitted (0.5 * local box length - short range cutoff) - Rename core variables to match interface. As a test you can run the following script adjusted from @RudolfWeeber s minimal script in issue #2961 ```python import espressomd s = espressomd.System(box_l=[1,1,1]) s.time_step = 0.01 s.non_bonded_inter[0,0].lennard_jones.set_params(epsilon=1,sigma=0.2,cutoff=0.3,shift="auto") print("=> Tune with adjustment:") s.cell_system.tune_skin(min_skin=0.1,max_skin=0.6,tol=0.05, int_steps=3, adjust_max_skin=True) print(s.cell_system.skin) print("=> and fail without:") s.cell_system.tune_skin(min_skin=0.1,max_skin=0.6,tol=0.05, int_steps=3) ``` resulting in the following output: ``` $ ./pypresso tune_skin.py => Tune with adjustment: 0.17500000000000002 => and fail without: There were unhandled errors. ERROR: number of cells 1 is smaller than minimum 8 (interaction range too large or min_num_cells too large) ``` Co-authored-by: Patrick Kreissl <[email protected]> Co-authored-by: Jean-Noël Grad <[email protected]>
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3011: tune_skin: add adjust_max_skin feature. r=RudolfWeeber a=pkreissl Fixes #2961 Description of changes: - Add `adjust_max_skin` parameter to `tune_skin()` method, which adds the option to automatically adjust `max_skin` if the passed value is larger than permitted (0.5 * local box length - short range cutoff) - Rename core variables to match interface. As a test you can run the following script adjusted from @RudolfWeeber s minimal script in issue #2961 ```python import espressomd s = espressomd.System(box_l=[1,1,1]) s.time_step = 0.01 s.non_bonded_inter[0,0].lennard_jones.set_params(epsilon=1,sigma=0.2,cutoff=0.3,shift="auto") print("=> Tune with adjustment:") s.cell_system.tune_skin(min_skin=0.1,max_skin=0.6,tol=0.05, int_steps=3, adjust_max_skin=True) print(s.cell_system.skin) print("=> and fail without:") s.cell_system.tune_skin(min_skin=0.1,max_skin=0.6,tol=0.05, int_steps=3) ``` resulting in the following output: ``` $ ./pypresso tune_skin.py => Tune with adjustment: 0.17500000000000002 => and fail without: There were unhandled errors. ERROR: number of cells 1 is smaller than minimum 8 (interaction range too large or min_num_cells too large) ``` Co-authored-by: Patrick Kreissl <[email protected]> Co-authored-by: Jean-Noël Grad <[email protected]>
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The maximum skin considered must be curtailed such that
r_c +skin <0.5 l
where r_c = short range cutoff, l = local box length.
Alternatively, it needs to throw a clear error msg.
To reproduce:
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