compress = hoomd.hpmc.update.BoxMC(trigger=npt_trigger, betaP=P)
compress.length = dict(delta=[v,v,v], weight=1)
sim.operations.updaters.append(compress)
## Note that I tried arbitrary small values for delta changing the parameter v to values as small as 5e-9
# and the tuners
tune = hoomd.hpmc.tune.MoveSize.scale_solver(moves=['a', 'd'],
target=0.2,
trigger=tune_trigger,
max_translation_move=0.2,
max_rotation_move=0.2)
sim.operations.tuners.append(tune)
tune2 = hoomd.hpmc.tune.BoxMCMoveSize.scale_solver(
trigger = tune_trigger,
boxmc = compress,
moves=['length_x', 'length_y', 'length_z'],
target=0.2)
sim.operations.tuners.append(tune2)
To play around I set the triggers to 10 or 100 steps (the problem is independent on this vlaues) and then run the simulation for 5000 steps
Every 200 steps I print the values of the moves acceptance and some simulations observables in a list. Below that I print the values of the translation, rotation and volume deltas.
What I see is that the translation and rotation delta change accordingly to the acceptance rate and the target acceptance. Whereas the volume delta keeps increasing regardless the 0 acceptance rate.
['timestep', 'packing_fraction', 'translation_move', 'rotation_move', 'volume_move', 'Lx', 'Ly', 'Lz', 'time']
[700, 0.318534908870942, 0.4428940291724439, 0.1880721473258575, 0.0, 3.3789663314819336, 3.2984631061553955, 3.14772367477417, 13.576036632061005]
delta d 6.009000749298016e-05
delta a 1.980025318797184e-05
delta v _HOOMDTuple(0.00055, 0.00055, 0.00055)
[900, 0.318534908870942, 0.4441006579793545, 0.1883455744438635, 0.0, 3.3789663314819336, 3.2984631061553955, 3.14772367477417, 26.763997711241245]
delta d 7.229455317701591e-05
delta a 1.961950781363972e-05
delta v _HOOMDTuple(0.0006050000000000001, 0.0006050000000000001, 0.0006050000000000001)
[1100, 0.318534908870942, 0.4449258886483277, 0.18913114173598214, 0.0, 3.3789663314819336, 3.2984631061553955, 3.14772367477417, 39.9447375908494]
delta d 8.707208510364456e-05
delta a 1.944722411236188e-05
delta v _HOOMDTuple(0.0006655000000000001, 0.0006655000000000001, 0.0006655000000000001)
[1300, 0.318534908870942, 0.44577450837202776, 0.19137436656047221, 0.0, 3.3789663314819336, 3.2984631061553955, 3.14772367477417, 53.16437678784132]
delta d 0.00010489376710649355
delta a 1.944722411236188e-05
delta v _HOOMDTuple(0.0007320500000000001, 0.0007320500000000001, 0.0007320500000000001)
[1500, 0.318534908870942, 0.4453130766124889, 0.19072812816837648, 0.0, 3.3789663314819336, 3.2984631061553955, 3.14772367477417, 66.3286330550909]
delta d 0.00012636944344091746
delta a 1.944722411236188e-05
delta v _HOOMDTuple(0.0008052550000000003, 0.0008052550000000003, 0.0008052550000000003)
[1700, 0.318534908870942, 0.4485105054496523, 0.1934278609919177, 0.0, 3.3789663314819336, 3.2984631061553955, 3.14772367477417, 79.59313233941793]
delta d 0.0001524947397255606
delta a 1.944722411236188e-05
delta v _HOOMDTuple(0.0008857805000000004, 0.0008857805000000004, 0.0008857805000000004)
Thank you in advance for your help,
Rodolfo
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