"Maximum dynamic_level reached"

luciag · December 16, 2022, 5:03pm

Hi,
I am trying to optimize this structure:

C -0.772191 -1.116645 0.080280
C -1.403991 0.111671 -0.112749
N -2.816532 0.197230 -0.221534
C -0.573443 1.232083 -0.190826
N -1.147955 2.518080 -0.386874
C 0.792997 1.118523 -0.081870
N 1.618518 2.259836 -0.162821
C 1.371959 -0.113940 0.107981
N 2.784679 -0.184794 0.214953
C 0.581278 -1.257865 0.191689
N 1.172484 -2.531297 0.387361
H -2.384224 -2.470036 -0.495415
H -1.433310 -2.933263 0.931882
H -3.399124 0.829344 0.361427
H -3.300150 -0.397406 -0.915112
H -1.715984 3.005787 0.365447
H -1.034816 3.043833 -1.288650
H 2.276628 2.412628 -0.955082
H 1.560204 2.966626 0.599791
H 3.421350 0.316898 -0.441591
H 3.235260 -0.750304 0.966116
H 1.334208 -3.115140 -0.456124
H 1.441151 -2.882921 1.341144

I tried to use both PBE0 and B3LYP and for both of them:

I get this error:

 Caught AlgError exception


	 Current algorithm/dynamic_level is 0.


	 Alternative approaches are not available or turned on.

Maximum dynamic_level reached.
	A critical optimization-specific error has occured.
	Resetting all optimization options for potential queued jobs.

Error caught:Maximum dynamic_level reached.
Traceback (most recent call last):
  File "/home/lg1u22/.conda/envs/dev-cspy/lib//python3.8/site-packages/optking/optimize.py", line 68, in optimize
    dq = opt_object.take_step(fq, H, energy, return_str=False)
  File "/home/lg1u22/.conda/envs/dev-cspy/lib//python3.8/site-packages/optking/optimize.py", line 231, in take_step
    achieved_dq, returned_str = self.opt_method.take_step(fq, H, energy, return_str=True)
  File "/home/lg1u22/.conda/envs/dev-cspy/lib//python3.8/site-packages/optking/stepAlgorithms.py", line 412, in take_step
    return super().take_step(fq, H, energy, return_str)
  File "/home/lg1u22/.conda/envs/dev-cspy/lib//python3.8/site-packages/optking/stepAlgorithms.py", line 186, in take_step
    raise AlgError("opt.py: Step is far too large.")
optking.exceptions.AlgError: opt.py: Step is far too large.

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "/home/lg1u22/.conda/envs/dev-cspy/lib//python3.8/site-packages/optking/optimize.py", line 73, in optimize
    opt_object.alg_error_handler(AF)
  File "/home/lg1u22/.conda/envs/dev-cspy/lib//python3.8/site-packages/optking/optimize.py", line 370, in alg_error_handler
    raise OptError("Maximum dynamic_level reached.")
optking.exceptions.OptError: Maximum dynamic_level reached.

Despite the error message, the output xyz file is generated anyway. It’s apparently ok for B3LYP, but physically meaningless for PBE0 (opening the structure with a visualization software, there are some fluctuating H atoms).

With PBE0 (which is the method that I actually need to use, I did the calculation with B3LYP just for testing), I tried to modify the dynamic_level, setting it to 1 and 2, with this syntax:

 psi4.set_options({"basis":self.basis_set,
                    "geom_maxiter":1000,
                    "MAXITER":1000,
                    "G_CONVERGENCE": "GAU",
                    "D_CONVERGENCE": 6,
                    "DYNAMIC_LEVEL": 1,   
                    "E_CONVERGENCE": 6})

but I get this error:

 Caught AlgError exception

'NoneType' object has no attribute 'frag_mode'
        A non-optimization-specific error has occurred.

        Resetting all optimization options for potential queued jobs.

Error Type:  <class 'AttributeError'>
Traceback (most recent call last):
  File "/home/lg1u22/.conda/envs/dev-cspy/lib//python3.8/site-packages/optking/optimize.py", line 67, in optimize
    H, fq, energy = opt_object.start_step(H)
  File "/home/lg1u22/.conda/envs/dev-cspy/lib//python3.8/site-packages/optking/optimize.py", line 186, in start_step
    make_internal_coords(self.molsys)
  File "/home/lg1u22/.conda/envs/dev-cspy/lib//python3.8/site-packages/optking/optimize.py", line 568, in make_internal_coords
    if params.frag_mode == "SINGLE":
AttributeError: 'NoneType' object has no attribute 'frag_mode'
Error caught:'NoneType' object has no attribute 'frag_mode'
Traceback (most recent call last):
  File "/home/lg1u22/.conda/envs/dev-cspy/lib//python3.8/site-packages/optking/optimize.py", line 67, in optimize
    H, fq, energy = opt_object.start_step(H)
  File "/home/lg1u22/.conda/envs/dev-cspy/lib//python3.8/site-packages/optking/optimize.py", line 186, in start_step
    make_internal_coords(self.molsys)
  File "/home/lg1u22/.conda/envs/dev-cspy/lib//python3.8/site-packages/optking/optimize.py", line 568, in make_internal_coords
    if params.frag_mode == "SINGLE":
AttributeError: 'NoneType' object has no attribute 'frag_mode'

The last desperate trial I did was that of adding this:

psi4.set_options({"basis":self.basis_set,
                    "geom_maxiter":1000,
                    "MAXITER":1000,
                    "G_CONVERGENCE": "GAU",
                    "D_CONVERGENCE": 6,
                    "DYNAMIC_LEVEL": 1,   
                    "FRAG_MODE": "SINGLE",    
                    "E_CONVERGENCE": 6})

And again I got the same error.

What could I do to fix it?

Kind regards,
Lucia

jmisiewicz · December 16, 2022, 5:40pm

Are you sure this geometry is correct? You seem to be missing a nitrogen from hexaaminobenzene. If you really do mean to be missing a nitrogen, please provide a minimal reproducible example, as there are some settings missing.

luciag · December 16, 2022, 5:56pm

luciag:

C -0.772191 -1.116645 0.080280
C -1.403991 0.111671 -0.112749
N -2.816532 0.197230 -0.221534
C -0.573443 1.232083 -0.190826
N -1.147955 2.518080 -0.386874
C 0.792997 1.118523 -0.081870
N 1.618518 2.259836 -0.162821
C 1.371959 -0.113940 0.107981
N 2.784679 -0.184794 0.214953
C 0.581278 -1.257865 0.191689
N 1.172484 -2.531297 0.387361
H -2.384224 -2.470036 -0.495415
H -1.433310 -2.933263 0.931882
H -3.399124 0.829344 0.361427
H -3.300150 -0.397406 -0.915112
H -1.715984 3.005787 0.365447
H -1.034816 3.043833 -1.288650
H 2.276628 2.412628 -0.955082
H 1.560204 2.966626 0.599791
H 3.421350 0.316898 -0.441591
H 3.235260 -0.750304 0.966116
H 1.334208 -3.115140 -0.456124
H 1.441151 -2.882921 1.341144

Sorry, you’right, I’ve lost a nitrogen while formatting the question. This is my initial structure:

N -1.608998 -2.258929 0.160576
C -0.772191 -1.116645 0.080280
C -1.403991 0.111671 -0.112749
N -2.816532 0.197230 -0.221534
C -0.573443 1.232083 -0.190826
N -1.147955 2.518080 -0.386874
C 0.792997 1.118523 -0.081870
N 1.618518 2.259836 -0.162821
C 1.371959 -0.113940 0.107981
N 2.784679 -0.184794 0.214953
C 0.581278 -1.257865 0.191689
N 1.172484 -2.531297 0.387361
H -2.384224 -2.470036 -0.495415
H -1.433310 -2.933263 0.931882
H -3.399124 0.829344 0.361427
H -3.300150 -0.397406 -0.915112
H -1.715984 3.005787 0.365447
H -1.034816 3.043833 -1.288650
H 2.276628 2.412628 -0.955082
H 1.560204 2.966626 0.599791
H 3.421350 0.316898 -0.441591
H 3.235260 -0.750304 0.966116
H 1.334208 -3.115140 -0.456124
H 1.441151 -2.882921 1.341144

jmisiewicz · December 17, 2022, 2:28pm

Pinging @AlexanderH.

I can converge this geometry locally, but the number of iterations it takes is obscene. I have set

psi4.set_options({"basis": "dzp",
                   "geom_maxiter":1000,
                   "MAXITER":1000,
                   "G_CONVERGENCE": "GAU",
                   "D_CONVERGENCE": 6,
                   "DYNAMIC_LEVEL": 1,    
                   "E_CONVERGENCE": 6})

optimize("pbe0")

Rollin_King · December 25, 2022, 10:44pm

Greetings. I tried out your test case with the latest and greatest psi4/optking releases. Here was my simple input file:

import psi4
hab = psi4.geometry("""
 ( your geometry )
""")
psi4.set_output_file("hab.output.dat")
psi4.set_options({
    "basis": "dzp",
    "geom_maxiter": 30
 })
psi4.optimize("pbe0")

This default attempt lowered the energy by 60 kcal/mol but did fail to compute a step at step #22. I took the last geometry and restarted a new optimization, and convergence was achieved in 13 more steps. The most recent geometry can be found under “Next Geometry in Ang” in the output file.

If we take a look at how the steps evolved initially, we see good progress but a bad step at 13 and 20.

$ grep '~' hab.output.log 
	     1    -563.75279902   -5.64e+02      4.63e-02      1.45e-02 o    1.06e-01      4.20e-02 o  ~
	     2    -563.78359847   -3.08e-02      9.30e-03      2.43e-03 o    2.63e-01      7.27e-02 o  ~
	     3    -563.79706337   -1.35e-02      5.80e-03      2.10e-03 o    3.26e-01      9.11e-02 o  ~
	     4    -563.81225181   -1.52e-02      4.96e-03      1.91e-03 o    2.70e-01      8.84e-02 o  ~
	     5    -563.82493231   -1.27e-02      1.07e-02      2.59e-03 o    2.72e-01      7.92e-02 o  ~
	     6    -563.83225846   -7.33e-03      1.01e-02      2.64e-03 o    2.03e-01      4.66e-02 o  ~
	     7    -563.83466492   -2.41e-03      7.70e-03      1.90e-03 o    1.52e-01      3.82e-02 o  ~
	     8    -563.83613667   -1.47e-03      8.11e-03      1.98e-03 o    2.64e-01      5.63e-02 o  ~
	     9    -563.83854952   -2.41e-03      8.36e-03      2.23e-03 o    2.77e-01      5.58e-02 o  ~
	    10    -563.84107412   -2.52e-03      1.42e-02      2.52e-03 o    3.34e-01      5.63e-02 o  ~
	    11    -563.84188886   -8.15e-04      1.09e-02      2.99e-03 o    1.46e-01      3.64e-02 o  ~
	    12    -563.84322936   -1.34e-03      6.77e-03      1.66e-03 o    3.19e-01      5.67e-02 o  ~
	    13    -563.84172359    1.51e-03      7.65e-03      2.33e-03 o    1.12e-01      2.40e-02 o  ~
	    14    -563.84403756   -2.31e-03      3.99e-03      9.61e-04 o    6.56e-02      1.67e-02 o  ~
	    15    -563.84432915   -2.92e-04      1.83e-03      4.89e-04 o    9.08e-02      2.29e-02 o  ~
	    16    -563.84437135   -4.22e-05      2.97e-03      8.15e-04 o    4.74e-02      1.25e-02 o  ~
	    17    -563.84466356   -2.92e-04      2.13e-03      4.76e-04 o    3.46e-01      7.16e-02 o  ~
	    18    -563.84555102   -8.87e-04      9.93e-03      1.79e-03 o    2.43e-01      4.82e-02 o  ~
	    19    -563.84599362   -4.43e-04      1.07e-02      1.94e-03 o    2.00e-01      4.62e-02 o  ~
	    20    -563.84408201    1.91e-03      2.01e-02      3.89e-03 o    7.29e-02      2.20e-02 o  ~
	    21    -563.84738526   -3.30e-03      2.73e-03      7.11e-04 o    2.60e-01      5.84e-02 o  ~

This is due to the dynamic trust radius getting too large; the algorithm is getting over its skis so to speak. I tried rerunning the initial optimization with:

    "geom_maxiter": 50,
    "intrafrag_step_limit_max": 0.25 # default is 1.00

and then success is achieved in a single calculation (but 46 iterations) were required. Generally if you wish for a more robust optimization (lower tolerance for failures) then reducing the maximum step size is helpful.

Rollin_King · December 25, 2022, 10:47pm

We’ll keep working to improve this code, but we do have to continually balance robustness (in successful optimization) with efficiency (fewer steps), for well-behaved and not so-well-behaved systems.

luciag · February 27, 2023, 12:45pm

Thank you all for your help.
I wanted to add that I tried to run this and other similar calculations after updating psi4 (i.e. using 1.7 version). The majority of them converged quickly, while for a couple of them, I solved the problem by changing the dynamic level.

Best regards,
Lucia

system · April 28, 2023, 12:46pm

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