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PhBaseWorkChain: better handler for convergence #986

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PhBaseWorkChain: better handler for convergence #986

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84d6e5e
`PhBaseWorkChain`: better handler for convergence
bastonero Nov 23, 2023
b593565
Improve logic
bastonero Nov 27, 2023
2626779
Merge branch 'main' of https://github.com/aiidateam/aiida-quantumespr…
bastonero Nov 28, 2023
c554577
Improve `ph` protocols
bastonero Nov 28, 2023
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31 changes: 26 additions & 5 deletions src/aiida_quantumespresso/workflows/ph/base.py
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Original file line number Diff line number Diff line change
Expand Up @@ -22,8 +22,9 @@ class PhBaseWorkChain(ProtocolMixin, BaseRestartWorkChain):

defaults = AttributeDict({
'delta_factor_max_seconds': 0.95,
'delta_factor_alpha_mix': 0.90,
'alpha_mix': 0.70,
'delta_factor_alpha_mix': 0.5,
'nmix_ph': 4,
'alpha_mix': 0.4,
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})

@classmethod
Expand Down Expand Up @@ -257,13 +258,33 @@ def handle_out_of_walltime(self, node):
@process_handler(priority=410, exit_codes=PhCalculation.exit_codes.ERROR_CONVERGENCE_NOT_REACHED)
def handle_convergence_not_reached(self, node):
"""Handle `ERROR_CONVERGENCE_NOT_REACHED` exit code: decrease the mixing beta and restart."""
self.ctx.restart_calc = node
factor = self.defaults.delta_factor_alpha_mix

nmix_ph = self.ctx.inputs.parameters.get('INPUTPH', {}).get('nmix_ph', self.defaults.nmix_ph)

if nmix_ph < 8: # 8~20 is the recommended range on the Quantum ESPRESSO documentation
self.ctx.inputs.parameters.setdefault('INPUTPH', {})['nmix_ph'] = 8
action = f'increased number of mixing iteration from {nmix_ph} to 8 and restarting'
self.report_error_handled(node, action)

return ProcessHandlerReport(True)

# now try playing with the mixing parameters
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In my runs I had immediately set alpha_mix to 0.4 in the overrides. I didn't gather any statistics, but I did get a noticable improvement in convergence. Something to consider?

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One additional note on the line below this one (which was already there ^^): The user can also set alpha_mix instead of alpha_mix(1) and this would work fine. If we only look for alpha_mix(1) and then set it, I think we override the alpha_mix specified by the user.

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I think the user have to specify alpha_mix(i) = X, and not simply alpha_mix = X

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I've always just used alpha_mix:

mabercx@uan04:/pfs/lustrep3/scratch/project_465000106/mabercx/88/a0/a0e0-3391-4e6b-b4da-fc98886eaa4a> grep alpha_mix aiida.in
  alpha_mix =   4.0000000000d-01
mabercx@uan04:/pfs/lustrep3/scratch/project_465000106/mabercx/88/a0/a0e0-3391-4e6b-b4da-fc98886eaa4a> grep alpha_mix aiida.out | head -n 5
      thresh= 1.000E-02 alpha_mix =  0.400 |ddv_scf|^2 =  1.410E-08
      thresh= 1.187E-05 alpha_mix =  0.400 |ddv_scf|^2 =  3.525E-09
      thresh= 5.937E-06 alpha_mix =  0.400 |ddv_scf|^2 =  7.637E-11
      thresh= 8.739E-07 alpha_mix =  0.400 |ddv_scf|^2 =  2.221E-13
      thresh= 4.713E-08 alpha_mix =  0.400 |ddv_scf|^2 =  3.612E-14

alpha_mix = self.ctx.inputs.parameters.get('INPUTPH', {}).get('alpha_mix(1)', self.defaults.alpha_mix)
alpha_mix_new = alpha_mix * factor

self.ctx.restart_calc = node
self.ctx.inputs.parameters.setdefault('INPUTPH', {})['alpha_mix(1)'] = alpha_mix_new
if self.ctx.inputs.parameters.get('INPUTPH', {}).get('alpha_mix(20)', -1) != -1:
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action = 'no more efficient strategies for convergence.'
self.report_error_handled(node, action)
return ProcessHandlerReport(False)

if alpha_mix_new >= 0.1:
self.ctx.inputs.parameters.setdefault('INPUTPH', {})['alpha_mix(1)'] = alpha_mix_new
action = f'reduced alpha_mix from {alpha_mix} to {alpha_mix_new} and restarting'
else:
self.ctx.inputs.parameters.setdefault('INPUTPH', {})['alpha_mix(20)'] = 0.4
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action = f'introduing alpha_mix(20)={alpha_mix_new} and restarting'
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action = f'reduced alpha_mix from {alpha_mix} to {alpha_mix_new} and restarting'
self.report_error_handled(node, action)
return ProcessHandlerReport(True)
19 changes: 16 additions & 3 deletions tests/workflows/ph/test_base.py
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Original file line number Diff line number Diff line change
Expand Up @@ -99,15 +99,28 @@ def test_handle_convergence_not_reached(generate_workchain_ph):
process.setup()
process.validate_parameters()

result = process.handle_convergence_not_reached(process.ctx.children[-1])
assert isinstance(result, ProcessHandlerReport)
assert result.do_break
assert process.ctx.inputs.parameters['INPUTPH']['nmix_ph'] == 8

alpha_new = PhBaseWorkChain.defaults.alpha_mix * PhBaseWorkChain.defaults.delta_factor_alpha_mix

for _ in range(2): # this is dependent on PhBaseWorkChain.defaults.delta_factor_alpha_mix
result = process.handle_convergence_not_reached(process.ctx.children[-1])
assert isinstance(result, ProcessHandlerReport)
assert result.do_break
assert process.ctx.inputs.parameters['INPUTPH']['alpha_mix(1)'] == alpha_new
alpha_new = alpha_new * PhBaseWorkChain.defaults.delta_factor_alpha_mix

result = process.handle_convergence_not_reached(process.ctx.children[-1])
assert isinstance(result, ProcessHandlerReport)
assert result.do_break
assert process.ctx.inputs.parameters['INPUTPH']['alpha_mix(1)'] == alpha_new
assert process.ctx.inputs.parameters['INPUTPH']['alpha_mix(20)'] == 0.4

result = process.inspect_process()
assert result.status == 0
result = process.handle_convergence_not_reached(process.ctx.children[-1])
assert isinstance(result, ProcessHandlerReport)
assert not result.do_break


def test_handle_diagonalization_errors(generate_workchain_ph):
Expand Down
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