Transition State Search (NEBs)#
FAIR chemistry models can be used to enumerate and study reaction pathways via transition state search tools built into ASE or in packages like Sella via the ASE interface.
The first section of this tutorial walks through how to use the CatTsunami tools to automatically enumerate a number of hypothetical initial/final configurations for various types of reactions on a heterogeneous catalyst surface. If you already have a NEB you’re looking to optimize, you can jump straight to the last section (Run NEBs)!
Since the NEB calculations here can be a bit time consuming, we’ll use a small number of steps during the documentation testing, and otherwise use a reasonable guess.
import os
# Use a small number of steps here to keep the docs fast during CI, but otherwise do quite reasonable settings.
fast_docs = os.environ.get("FAST_DOCS", "false").lower() == "true"
if fast_docs:
optimization_steps = 20
else:
optimization_steps = 300
Need to install fairchem-core or get UMA access or getting permissions/401 errors?
Install the necessary packages using pip, uv etc
Get access to any necessary huggingface gated models
Get and login to your Huggingface account
Request access to https://huggingface.co/facebook/UMA
Create a Huggingface token at https://huggingface.co/settings/tokens/ with the permission “Permissions: Read access to contents of all public gated repos you can access”
Add the token as an environment variable using
huggingface-cli loginor by setting the HF_TOKEN environment variable.
Do enumerations in an AdsorbML style#
from __future__ import annotations
import matplotlib.pyplot as plt
from ase.io import read
from ase.mep import DyNEB
from ase.optimize import BFGS
from fairchem.applications.cattsunami.core import Reaction
from fairchem.applications.cattsunami.core.autoframe import AutoFrameDissociation
from fairchem.applications.cattsunami.databases import DISSOCIATION_REACTION_DB_PATH
from fairchem.core import FAIRChemCalculator, pretrained_mlip
from fairchem.data.oc.core import Adsorbate, AdsorbateSlabConfig, Bulk, Slab
from fairchem.data.oc.databases.pkls import ADSORBATE_PKL_PATH, BULK_PKL_PATH
from x3dase.x3d import X3D
# Instantiate the reaction class for the reaction of interest
reaction = Reaction(
reaction_str_from_db="*CH -> *C + *H",
reaction_db_path=DISSOCIATION_REACTION_DB_PATH,
adsorbate_db_path=ADSORBATE_PKL_PATH,
)
# Instantiate our adsorbate class for the reactant and product
reactant = Adsorbate(
adsorbate_id_from_db=reaction.reactant1_idx, adsorbate_db_path=ADSORBATE_PKL_PATH
)
product1 = Adsorbate(
adsorbate_id_from_db=reaction.product1_idx, adsorbate_db_path=ADSORBATE_PKL_PATH
)
product2 = Adsorbate(
adsorbate_id_from_db=reaction.product2_idx, adsorbate_db_path=ADSORBATE_PKL_PATH
)
# Grab the bulk and cut the slab we are interested in
bulk = Bulk(bulk_src_id_from_db="mp-33", bulk_db_path=BULK_PKL_PATH)
slab = Slab.from_bulk_get_specific_millers(bulk=bulk, specific_millers=(0, 0, 1))
# Perform site enumeration
# For AdsorbML num_sites = 100, but we use 5 here for brevity. This should be increased for practical use.
reactant_configs = AdsorbateSlabConfig(
slab=slab[0],
adsorbate=reactant,
mode="random_site_heuristic_placement",
num_sites=10,
).atoms_list
product1_configs = AdsorbateSlabConfig(
slab=slab[0],
adsorbate=product1,
mode="random_site_heuristic_placement",
num_sites=10,
).atoms_list
product2_configs = AdsorbateSlabConfig(
slab=slab[0],
adsorbate=product2,
mode="random_site_heuristic_placement",
num_sites=10,
).atoms_list
# Instantiate the calculator
predictor = pretrained_mlip.get_predict_unit("uma-s-1p1")
calc = FAIRChemCalculator(predictor, task_name="oc20")
WARNING:root:device was not explicitly set, using device='cuda'.
# Relax the reactant systems
reactant_energies = []
for config in reactant_configs:
config.calc = calc
config.pbc = True
opt = BFGS(config)
opt.run(fmax=0.05, steps=optimization_steps)
reactant_energies.append(config.get_potential_energy())
Step Time Energy fmax
BFGS: 0 01:29:32 -301.097016 4.080554
BFGS: 1 01:29:32 -301.485140 3.282411
BFGS: 2 01:29:32 -302.549666 3.461495
BFGS: 3 01:29:33 -302.591442 5.261375
BFGS: 4 01:29:33 -302.897651 2.568745
BFGS: 5 01:29:33 -303.059421 1.440217
BFGS: 6 01:29:33 -303.094963 1.134419
BFGS: 7 01:29:33 -303.161417 1.429374
BFGS: 8 01:29:33 -303.205442 1.389655
BFGS: 9 01:29:33 -303.274217 0.670470
BFGS: 10 01:29:33 -303.294342 0.503489
BFGS: 11 01:29:33 -303.358561 1.137444
BFGS: 12 01:29:33 -303.443989 1.764545
BFGS: 13 01:29:34 -303.516633 2.284681
BFGS: 14 01:29:34 -303.620517 2.135372
BFGS: 15 01:29:34 -303.831012 1.451052
BFGS: 16 01:29:34 -303.997930 1.694876
BFGS: 17 01:29:34 -304.008576 1.264591
BFGS: 18 01:29:34 -304.076152 0.633554
BFGS: 19 01:29:34 -304.110764 0.695035
BFGS: 20 01:29:34 -304.129178 0.436339
BFGS: 21 01:29:34 -304.141063 0.492056
BFGS: 22 01:29:34 -304.154610 0.520548
BFGS: 23 01:29:34 -304.169790 0.369426
BFGS: 24 01:29:35 -304.180544 0.222335
BFGS: 25 01:29:35 -304.186208 0.325472
BFGS: 26 01:29:35 -304.194692 0.420666
BFGS: 27 01:29:35 -304.214221 0.625809
BFGS: 28 01:29:35 -304.266721 1.009425
BFGS: 29 01:29:35 -304.211086 1.384901
BFGS: 30 01:29:35 -304.306447 0.801220
BFGS: 31 01:29:35 -304.332272 0.740678
BFGS: 32 01:29:35 -304.392830 0.809018
BFGS: 33 01:29:35 -304.434622 0.661086
BFGS: 34 01:29:35 -304.453866 0.604026
BFGS: 35 01:29:36 -304.548791 0.647318
BFGS: 36 01:29:36 -304.567599 0.556449
BFGS: 37 01:29:36 -304.601444 0.499051
BFGS: 38 01:29:36 -304.630232 0.498989
BFGS: 39 01:29:36 -304.650343 0.344606
BFGS: 40 01:29:36 -304.659791 0.256085
BFGS: 41 01:29:36 -304.665705 0.233257
BFGS: 42 01:29:36 -304.671475 0.227464
BFGS: 43 01:29:36 -304.677442 0.232610
BFGS: 44 01:29:36 -304.683777 0.209476
BFGS: 45 01:29:37 -304.687881 0.128714
BFGS: 46 01:29:37 -304.689311 0.085225
BFGS: 47 01:29:37 -304.689970 0.083876
BFGS: 48 01:29:37 -304.690571 0.072222
BFGS: 49 01:29:37 -304.691115 0.053296
BFGS: 50 01:29:37 -304.691619 0.030571
Step Time Energy fmax
BFGS: 0 01:29:37 -300.680791 4.034707
BFGS: 1 01:29:37 -301.132110 3.772265
BFGS: 2 01:29:37 -302.502659 3.706357
BFGS: 3 01:29:37 -302.348108 8.474294
BFGS: 4 01:29:37 -302.816574 3.154230
BFGS: 5 01:29:38 -303.001856 2.092513
BFGS: 6 01:29:38 -303.101596 2.219539
BFGS: 7 01:29:38 -303.134139 0.624870
BFGS: 8 01:29:38 -303.143420 0.420692
BFGS: 9 01:29:38 -303.158133 0.621544
BFGS: 10 01:29:38 -303.169440 0.585966
BFGS: 11 01:29:38 -303.175669 0.293917
BFGS: 12 01:29:38 -303.177019 0.158120
BFGS: 13 01:29:38 -303.178547 0.245908
BFGS: 14 01:29:38 -303.180836 0.352697
BFGS: 15 01:29:38 -303.183809 0.361097
BFGS: 16 01:29:39 -303.186278 0.229717
BFGS: 17 01:29:39 -303.187501 0.116328
BFGS: 18 01:29:39 -303.188022 0.145446
BFGS: 19 01:29:39 -303.188703 0.182049
BFGS: 20 01:29:39 -303.189662 0.177725
BFGS: 21 01:29:39 -303.190340 0.099044
BFGS: 22 01:29:39 -303.190544 0.025266
Step Time Energy fmax
BFGS: 0 01:29:39 -300.615744 3.928055
BFGS: 1 01:29:39 -301.070908 3.846678
BFGS: 2 01:29:39 -302.416070 3.642381
BFGS: 3 01:29:39 -302.043612 9.254074
BFGS: 4 01:29:40 -302.522478 3.714010
BFGS: 5 01:29:40 -302.556514 3.698839
BFGS: 6 01:29:40 -302.629922 3.555729
BFGS: 7 01:29:40 -302.640417 3.475446
BFGS: 8 01:29:40 -302.652863 3.327811
BFGS: 9 01:29:40 -302.660789 3.246069
BFGS: 10 01:29:40 -302.685048 3.027534
BFGS: 11 01:29:40 -302.720296 2.768301
BFGS: 12 01:29:40 -302.777388 2.487044
BFGS: 13 01:29:40 -302.848787 2.343088
BFGS: 14 01:29:41 -302.920657 2.297236
BFGS: 15 01:29:41 -302.996647 2.226114
BFGS: 16 01:29:41 -303.109534 2.452337
BFGS: 17 01:29:41 -303.274107 2.623821
BFGS: 18 01:29:41 -303.446924 2.577884
BFGS: 19 01:29:41 -303.528710 2.246356
BFGS: 20 01:29:41 -303.613856 2.470767
BFGS: 21 01:29:41 -303.790630 3.196137
BFGS: 22 01:29:41 -303.853608 3.081395
BFGS: 23 01:29:41 -303.943211 2.649382
BFGS: 24 01:29:41 -303.981093 2.373392
BFGS: 25 01:29:42 -304.000538 2.060417
BFGS: 26 01:29:42 -304.012736 1.882980
BFGS: 27 01:29:42 -304.028535 1.721414
BFGS: 28 01:29:42 -304.041440 1.703188
BFGS: 29 01:29:42 -304.050348 1.800602
BFGS: 30 01:29:42 -304.055351 1.888843
BFGS: 31 01:29:42 -304.061222 1.947276
BFGS: 32 01:29:42 -304.068392 1.940539
BFGS: 33 01:29:42 -304.073462 1.850655
BFGS: 34 01:29:42 -304.076565 1.737793
BFGS: 35 01:29:42 -304.078719 1.654971
BFGS: 36 01:29:43 -304.081086 1.600210
BFGS: 37 01:29:43 -304.083679 1.595522
BFGS: 38 01:29:43 -304.085734 1.643304
BFGS: 39 01:29:43 -304.087251 1.699476
BFGS: 40 01:29:43 -304.088966 1.746647
BFGS: 41 01:29:43 -304.091061 1.764883
BFGS: 42 01:29:43 -304.092667 1.732522
BFGS: 43 01:29:43 -304.093463 1.685053
BFGS: 44 01:29:43 -304.093951 1.654110
BFGS: 45 01:29:43 -304.094465 1.639414
BFGS: 46 01:29:43 -304.095018 1.650514
BFGS: 47 01:29:44 -304.095407 1.682914
BFGS: 48 01:29:44 -304.095615 1.709164
BFGS: 49 01:29:44 -304.095795 1.726774
BFGS: 50 01:29:44 -304.095978 1.732024
BFGS: 51 01:29:44 -304.096149 1.723300
BFGS: 52 01:29:44 -304.096265 1.706878
BFGS: 53 01:29:44 -304.096343 1.693033
BFGS: 54 01:29:44 -304.096417 1.684032
BFGS: 55 01:29:44 -304.096505 1.682538
BFGS: 56 01:29:44 -304.096586 1.691441
BFGS: 57 01:29:45 -304.096632 1.704259
BFGS: 58 01:29:45 -304.096657 1.713856
BFGS: 59 01:29:45 -304.096688 1.721618
BFGS: 60 01:29:45 -304.096725 1.726630
BFGS: 61 01:29:45 -304.096764 1.725221
BFGS: 62 01:29:45 -304.096789 1.718576
BFGS: 63 01:29:45 -304.096797 1.712822
BFGS: 64 01:29:45 -304.096804 1.708671
BFGS: 65 01:29:45 -304.096817 1.705331
BFGS: 66 01:29:45 -304.096825 1.704290
BFGS: 67 01:29:45 -304.096834 1.706449
BFGS: 68 01:29:46 -304.096837 1.710111
BFGS: 69 01:29:46 -304.096841 1.712917
BFGS: 70 01:29:46 -304.096845 1.715377
BFGS: 71 01:29:46 -304.096848 1.716782
BFGS: 72 01:29:46 -304.096850 1.716365
BFGS: 73 01:29:46 -304.096852 1.715023
BFGS: 74 01:29:46 -304.096855 1.713769
BFGS: 75 01:29:46 -304.096853 1.712978
BFGS: 76 01:29:46 -304.096854 1.712634
BFGS: 77 01:29:46 -304.096855 1.713361
BFGS: 78 01:29:46 -304.096857 1.714592
BFGS: 79 01:29:47 -304.096857 1.715533
BFGS: 80 01:29:47 -304.096857 1.716326
BFGS: 81 01:29:47 -304.096857 1.716733
BFGS: 82 01:29:47 -304.096857 1.716578
BFGS: 83 01:29:47 -304.096858 1.715958
BFGS: 84 01:29:47 -304.096858 1.715379
BFGS: 85 01:29:47 -304.096860 1.715041
BFGS: 86 01:29:47 -304.096859 1.714815
BFGS: 87 01:29:47 -304.096860 1.714961
BFGS: 88 01:29:47 -304.096858 1.715299
BFGS: 89 01:29:47 -304.096859 1.715587
BFGS: 90 01:29:48 -304.096858 1.715780
BFGS: 91 01:29:48 -304.096858 1.715943
BFGS: 92 01:29:48 -304.096859 1.715904
BFGS: 93 01:29:48 -304.096860 1.715756
BFGS: 94 01:29:48 -304.096857 1.715650
BFGS: 95 01:29:48 -304.096861 1.715482
BFGS: 96 01:29:48 -304.096860 1.715460
BFGS: 97 01:29:48 -304.096860 1.715411
BFGS: 98 01:29:48 -304.096858 1.715552
BFGS: 99 01:29:48 -304.096861 1.715608
BFGS: 100 01:29:49 -304.096858 1.715618
BFGS: 101 01:29:49 -304.096858 1.715634
BFGS: 102 01:29:49 -304.096858 1.715683
BFGS: 103 01:29:49 -304.096863 1.715610
BFGS: 104 01:29:49 -304.096858 1.715644
BFGS: 105 01:29:49 -304.096860 1.715606
BFGS: 106 01:29:49 -304.096860 1.715600
BFGS: 107 01:29:49 -304.096862 1.715583
BFGS: 108 01:29:49 -304.096860 1.715654
BFGS: 109 01:29:49 -304.096859 1.715630
BFGS: 110 01:29:49 -304.096858 1.715647
BFGS: 111 01:29:50 -304.096859 1.715620
BFGS: 112 01:29:50 -304.096860 1.715610
BFGS: 113 01:29:50 -304.096857 1.715627
BFGS: 114 01:29:50 -304.096862 1.715598
BFGS: 115 01:29:50 -304.096860 1.715615
BFGS: 116 01:29:50 -304.096862 1.715608
BFGS: 117 01:29:50 -304.096860 1.715621
BFGS: 118 01:29:50 -304.096860 1.715602
BFGS: 119 01:29:50 -304.096862 1.715610
BFGS: 120 01:29:50 -304.096860 1.715607
BFGS: 121 01:29:50 -304.096860 1.715606
BFGS: 122 01:29:51 -304.096857 1.715643
BFGS: 123 01:29:51 -304.096864 1.715609
BFGS: 124 01:29:51 -304.096860 1.715609
BFGS: 125 01:29:51 -304.096860 1.715605
BFGS: 126 01:29:51 -304.096861 1.715607
BFGS: 127 01:29:51 -304.096861 1.715607
BFGS: 128 01:29:51 -304.096858 1.715641
BFGS: 129 01:29:51 -304.096858 1.715644
BFGS: 130 01:29:51 -304.096860 1.715618
BFGS: 131 01:29:51 -304.096861 1.715581
BFGS: 132 01:29:52 -304.096859 1.715619
BFGS: 133 01:29:52 -304.096862 1.715601
BFGS: 134 01:29:52 -304.096860 1.715612
BFGS: 135 01:29:52 -304.096859 1.715645
BFGS: 136 01:29:52 -304.096860 1.715590
BFGS: 137 01:29:52 -304.096860 1.715608
BFGS: 138 01:29:52 -304.096860 1.715610
BFGS: 139 01:29:52 -304.096860 1.715608
BFGS: 140 01:29:52 -304.096860 1.715606
BFGS: 141 01:29:52 -304.096859 1.715607
BFGS: 142 01:29:52 -304.096858 1.715642
BFGS: 143 01:29:53 -304.096862 1.715606
BFGS: 144 01:29:53 -304.096859 1.715606
BFGS: 145 01:29:53 -304.096859 1.715608
BFGS: 146 01:29:53 -304.096860 1.715645
BFGS: 147 01:29:53 -304.096862 1.715609
BFGS: 148 01:29:53 -304.096857 1.715644
BFGS: 149 01:29:53 -304.096860 1.715642
BFGS: 150 01:29:53 -304.096860 1.715614
BFGS: 151 01:29:53 -304.096859 1.715609
BFGS: 152 01:29:53 -304.096860 1.715610
BFGS: 153 01:29:53 -304.096862 1.715610
BFGS: 154 01:29:54 -304.096861 1.715608
BFGS: 155 01:29:54 -304.096860 1.715608
BFGS: 156 01:29:54 -304.096861 1.715608
BFGS: 157 01:29:54 -304.096861 1.715606
BFGS: 158 01:29:54 -304.096860 1.715608
BFGS: 159 01:29:54 -304.096862 1.715607
BFGS: 160 01:29:54 -304.096860 1.715609
BFGS: 161 01:29:54 -304.096857 1.715645
BFGS: 162 01:29:54 -304.096859 1.715611
BFGS: 163 01:29:54 -304.096862 1.715608
BFGS: 164 01:29:54 -304.096859 1.715874
BFGS: 165 01:29:55 -304.096860 1.715607
BFGS: 166 01:29:55 -304.096860 1.715611
BFGS: 167 01:29:55 -304.096862 1.715606
BFGS: 168 01:29:55 -304.096862 1.715606
BFGS: 169 01:29:55 -304.096859 1.715609
BFGS: 170 01:29:55 -304.096860 1.715610
BFGS: 171 01:29:55 -304.096858 1.715642
BFGS: 172 01:29:55 -304.096858 1.715608
BFGS: 173 01:29:55 -304.096860 1.715608
BFGS: 174 01:29:55 -304.096858 1.715615
BFGS: 175 01:29:56 -304.096860 1.715613
BFGS: 176 01:29:56 -304.096859 1.715605
BFGS: 177 01:29:56 -304.096859 1.715606
BFGS: 178 01:29:56 -304.096860 1.715610
BFGS: 179 01:29:56 -304.096860 1.715608
BFGS: 180 01:29:56 -304.096861 1.715609
BFGS: 181 01:29:56 -304.096860 1.715614
BFGS: 182 01:29:56 -304.096862 1.715610
BFGS: 183 01:29:56 -304.096863 1.715606
BFGS: 184 01:29:57 -304.096860 1.715606
BFGS: 185 01:29:57 -304.096860 1.715582
BFGS: 186 01:29:57 -304.096860 1.715612
BFGS: 187 01:29:57 -304.096861 1.715602
BFGS: 188 01:29:57 -304.096860 1.715608
BFGS: 189 01:29:57 -304.096859 1.715615
BFGS: 190 01:29:57 -304.096860 1.715610
BFGS: 191 01:29:57 -304.096858 1.715646
BFGS: 192 01:29:57 -304.096858 1.715608
BFGS: 193 01:29:57 -304.096858 1.715646
BFGS: 194 01:29:57 -304.096858 1.715609
BFGS: 195 01:29:58 -304.096858 1.715609
BFGS: 196 01:29:58 -304.096859 1.715577
BFGS: 197 01:29:58 -304.096859 1.715613
BFGS: 198 01:29:58 -304.096862 1.715607
BFGS: 199 01:29:58 -304.096860 1.715609
BFGS: 200 01:29:58 -304.096860 1.715580
BFGS: 201 01:29:58 -304.096860 1.715607
BFGS: 202 01:29:58 -304.096857 1.715644
BFGS: 203 01:29:58 -304.096858 1.715610
BFGS: 204 01:29:58 -304.096858 1.715613
BFGS: 205 01:29:59 -304.096860 1.715609
BFGS: 206 01:29:59 -304.096860 1.715611
BFGS: 207 01:29:59 -304.096858 1.715607
BFGS: 208 01:29:59 -304.096859 1.715607
BFGS: 209 01:29:59 -304.096860 1.715611
BFGS: 210 01:29:59 -304.096860 1.715611
BFGS: 211 01:29:59 -304.096860 1.715609
BFGS: 212 01:29:59 -304.096859 1.715611
BFGS: 213 01:29:59 -304.096860 1.715612
BFGS: 214 01:29:59 -304.096859 1.715608
BFGS: 215 01:29:59 -304.096862 1.715575
BFGS: 216 01:30:00 -304.096860 1.715607
BFGS: 217 01:30:00 -304.096863 1.715611
BFGS: 218 01:30:00 -304.096859 1.715613
BFGS: 219 01:30:00 -304.096862 1.715608
BFGS: 220 01:30:00 -304.096860 1.715611
BFGS: 221 01:30:00 -304.096861 1.715611
BFGS: 222 01:30:00 -304.096858 1.715616
BFGS: 223 01:30:00 -304.096860 1.715613
BFGS: 224 01:30:00 -304.096860 1.715634
BFGS: 225 01:30:00 -304.096861 1.715607
BFGS: 226 01:30:00 -304.096860 1.715613
BFGS: 227 01:30:01 -304.096859 1.715608
BFGS: 228 01:30:01 -304.096860 1.715635
BFGS: 229 01:30:01 -304.096862 1.715612
BFGS: 230 01:30:01 -304.096858 1.715614
BFGS: 231 01:30:01 -304.096863 1.715579
BFGS: 232 01:30:01 -304.096860 1.715611
BFGS: 233 01:30:01 -304.096863 1.715606
BFGS: 234 01:30:01 -304.096861 1.715611
BFGS: 235 01:30:01 -304.096860 1.715611
BFGS: 236 01:30:01 -304.096859 1.715609
BFGS: 237 01:30:01 -304.096861 1.715606
BFGS: 238 01:30:02 -304.096861 1.715609
BFGS: 239 01:30:02 -304.096860 1.715616
BFGS: 240 01:30:02 -304.096860 1.715610
BFGS: 241 01:30:02 -304.096860 1.715606
BFGS: 242 01:30:02 -304.096858 1.715608
BFGS: 243 01:30:02 -304.096860 1.715611
BFGS: 244 01:30:02 -304.096858 1.715611
BFGS: 245 01:30:02 -304.096860 1.715609
BFGS: 246 01:30:02 -304.096860 1.715612
BFGS: 247 01:30:02 -304.096860 1.715610
BFGS: 248 01:30:03 -304.096860 1.715609
BFGS: 249 01:30:03 -304.096862 1.715610
BFGS: 250 01:30:03 -304.096862 1.715609
BFGS: 251 01:30:03 -304.096860 1.715606
BFGS: 252 01:30:03 -304.096860 1.715607
BFGS: 253 01:30:03 -304.096859 1.715678
BFGS: 254 01:30:03 -304.096858 1.715614
BFGS: 255 01:30:03 -304.096860 1.715610
BFGS: 256 01:30:03 -304.096860 1.715611
BFGS: 257 01:30:03 -304.096860 1.715609
BFGS: 258 01:30:03 -304.096860 1.715608
BFGS: 259 01:30:04 -304.096859 1.715608
BFGS: 260 01:30:04 -304.096858 1.715612
BFGS: 261 01:30:04 -304.096860 1.715612
BFGS: 262 01:30:04 -304.096858 1.715587
BFGS: 263 01:30:04 -304.096861 1.715610
BFGS: 264 01:30:04 -304.096859 1.715609
BFGS: 265 01:30:04 -304.096863 1.715608
BFGS: 266 01:30:04 -304.096861 1.715609
BFGS: 267 01:30:04 -304.096861 1.715609
BFGS: 268 01:30:04 -304.096858 1.715611
BFGS: 269 01:30:04 -304.096862 1.715576
BFGS: 270 01:30:05 -304.096859 1.715609
BFGS: 271 01:30:05 -304.096858 1.715615
BFGS: 272 01:30:05 -304.096859 1.715605
BFGS: 273 01:30:05 -304.096860 1.715611
BFGS: 274 01:30:05 -304.096860 1.715609
BFGS: 275 01:30:05 -304.096859 1.715614
BFGS: 276 01:30:05 -304.096857 1.715562
BFGS: 277 01:30:05 -304.096860 1.715606
BFGS: 278 01:30:05 -304.096860 1.715610
BFGS: 279 01:30:05 -304.096862 1.715609
BFGS: 280 01:30:05 -304.096859 1.715605
BFGS: 281 01:30:06 -304.096861 1.715608
BFGS: 282 01:30:06 -304.096858 1.715616
BFGS: 283 01:30:06 -304.096860 1.715612
BFGS: 284 01:30:06 -304.096858 1.715606
BFGS: 285 01:30:06 -304.096860 1.715611
BFGS: 286 01:30:06 -304.096861 1.715614
BFGS: 287 01:30:06 -304.096860 1.715611
BFGS: 288 01:30:06 -304.096860 1.715609
BFGS: 289 01:30:06 -304.096859 1.715608
BFGS: 290 01:30:06 -304.096858 1.715746
BFGS: 291 01:30:07 -304.096859 1.715616
BFGS: 292 01:30:07 -304.096860 1.715606
BFGS: 293 01:30:07 -304.096862 1.715612
BFGS: 294 01:30:07 -304.096859 1.715608
BFGS: 295 01:30:07 -304.096863 1.715575
BFGS: 296 01:30:07 -304.096860 1.715612
BFGS: 297 01:30:07 -304.096860 1.715609
BFGS: 298 01:30:07 -304.096860 1.715615
BFGS: 299 01:30:07 -304.096860 1.715606
BFGS: 300 01:30:07 -304.096860 1.715609
Step Time Energy fmax
BFGS: 0 01:30:07 -300.756986 4.006472
BFGS: 1 01:30:08 -301.198715 3.709573
BFGS: 2 01:30:08 -302.536340 3.711623
BFGS: 3 01:30:08 -302.432170 7.848391
BFGS: 4 01:30:08 -302.867319 3.038826
BFGS: 5 01:30:08 -303.053349 1.660073
BFGS: 6 01:30:08 -303.117118 1.676265
BFGS: 7 01:30:08 -303.135952 0.600203
BFGS: 8 01:30:08 -303.144368 0.392697
BFGS: 9 01:30:08 -303.154531 0.612513
BFGS: 10 01:30:08 -303.167873 0.579206
BFGS: 11 01:30:08 -303.174005 0.318392
BFGS: 12 01:30:09 -303.175966 0.155283
BFGS: 13 01:30:09 -303.177937 0.327347
BFGS: 14 01:30:09 -303.181678 0.545862
BFGS: 15 01:30:09 -303.186847 0.621140
BFGS: 16 01:30:09 -303.191386 0.433027
BFGS: 17 01:30:09 -303.193550 0.146144
BFGS: 18 01:30:09 -303.194269 0.116020
BFGS: 19 01:30:09 -303.194867 0.140701
BFGS: 20 01:30:09 -303.195856 0.199495
BFGS: 21 01:30:09 -303.196673 0.154836
BFGS: 22 01:30:10 -303.197010 0.058437
BFGS: 23 01:30:10 -303.197115 0.038557
Step Time Energy fmax
BFGS: 0 01:30:10 -301.928677 4.069061
BFGS: 1 01:30:10 -302.308262 2.925811
BFGS: 2 01:30:10 -303.246114 3.444636
BFGS: 3 01:30:10 -303.431665 3.188776
BFGS: 4 01:30:10 -303.787424 1.984451
BFGS: 5 01:30:10 -303.890002 1.989875
BFGS: 6 01:30:10 -303.963758 1.541867
BFGS: 7 01:30:10 -304.085266 0.961754
BFGS: 8 01:30:10 -304.114544 0.714704
BFGS: 9 01:30:11 -304.179264 0.663883
BFGS: 10 01:30:11 -304.224295 0.367012
BFGS: 11 01:30:11 -304.238540 0.353687
BFGS: 12 01:30:11 -304.247111 0.382107
BFGS: 13 01:30:11 -304.258288 0.417860
BFGS: 14 01:30:11 -304.274298 0.454837
BFGS: 15 01:30:11 -304.285885 0.366755
BFGS: 16 01:30:11 -304.295993 0.243609
BFGS: 17 01:30:11 -304.303560 0.287228
BFGS: 18 01:30:11 -304.313490 0.299427
BFGS: 19 01:30:11 -304.323204 0.264168
BFGS: 20 01:30:12 -304.328978 0.245847
BFGS: 21 01:30:12 -304.332224 0.210898
BFGS: 22 01:30:12 -304.334697 0.206348
BFGS: 23 01:30:12 -304.338118 0.192799
BFGS: 24 01:30:12 -304.342250 0.221159
BFGS: 25 01:30:12 -304.347830 0.205371
BFGS: 26 01:30:12 -304.351492 0.107508
BFGS: 27 01:30:12 -304.353080 0.086589
BFGS: 28 01:30:12 -304.353816 0.085138
BFGS: 29 01:30:12 -304.354709 0.089932
BFGS: 30 01:30:13 -304.355698 0.078751
BFGS: 31 01:30:13 -304.356477 0.040460
Step Time Energy fmax
BFGS: 0 01:30:13 -302.130099 4.118785
BFGS: 1 01:30:13 -302.502404 3.100863
BFGS: 2 01:30:13 -303.405540 3.266878
BFGS: 3 01:30:13 -303.605838 3.094619
BFGS: 4 01:30:13 -303.917686 2.211547
BFGS: 5 01:30:13 -304.156083 2.941272
BFGS: 6 01:30:13 -304.275893 1.672385
BFGS: 7 01:30:13 -304.474058 0.922927
BFGS: 8 01:30:13 -304.520369 1.030935
BFGS: 9 01:30:14 -304.584497 0.802319
BFGS: 10 01:30:14 -304.641530 0.673586
BFGS: 11 01:30:14 -304.666935 0.345451
BFGS: 12 01:30:14 -304.672786 0.175449
BFGS: 13 01:30:14 -304.675583 0.140523
BFGS: 14 01:30:14 -304.678058 0.161059
BFGS: 15 01:30:14 -304.681185 0.196129
BFGS: 16 01:30:14 -304.683387 0.141798
BFGS: 17 01:30:14 -304.684340 0.091330
BFGS: 18 01:30:14 -304.685088 0.091035
BFGS: 19 01:30:14 -304.686172 0.112975
BFGS: 20 01:30:15 -304.687538 0.128616
BFGS: 21 01:30:15 -304.688769 0.099124
BFGS: 22 01:30:15 -304.689571 0.091595
BFGS: 23 01:30:15 -304.690245 0.111876
BFGS: 24 01:30:15 -304.690963 0.121684
BFGS: 25 01:30:15 -304.691633 0.093654
BFGS: 26 01:30:15 -304.691971 0.039212
Step Time Energy fmax
BFGS: 0 01:30:15 -301.161453 4.084911
BFGS: 1 01:30:15 -301.540619 3.275380
BFGS: 2 01:30:15 -302.552489 3.419543
BFGS: 3 01:30:15 -302.633811 4.384994
BFGS: 4 01:30:16 -302.907259 2.401505
BFGS: 5 01:30:16 -303.042600 2.316807
BFGS: 6 01:30:16 -303.086190 0.829295
BFGS: 7 01:30:16 -303.132959 0.910721
BFGS: 8 01:30:16 -303.225900 1.394306
BFGS: 9 01:30:16 -303.272599 1.209790
BFGS: 10 01:30:16 -303.325814 0.628444
BFGS: 11 01:30:16 -303.373292 1.173939
BFGS: 12 01:30:16 -303.478753 2.196702
BFGS: 13 01:30:16 -303.577102 2.515872
BFGS: 14 01:30:17 -303.688413 2.732041
BFGS: 15 01:30:17 -303.872194 1.318139
BFGS: 16 01:30:17 -303.941910 1.365566
BFGS: 17 01:30:17 -304.006204 2.168713
BFGS: 18 01:30:17 -304.094434 1.294909
BFGS: 19 01:30:17 -304.139018 0.598532
BFGS: 20 01:30:17 -304.187692 0.870763
BFGS: 21 01:30:17 -304.204511 0.799873
BFGS: 22 01:30:17 -304.275634 0.755340
BFGS: 23 01:30:17 -304.361274 1.045174
BFGS: 24 01:30:17 -304.383198 1.294011
BFGS: 25 01:30:18 -304.449141 1.020702
BFGS: 26 01:30:18 -304.497161 0.779015
BFGS: 27 01:30:18 -304.563552 0.498751
BFGS: 28 01:30:18 -304.583851 0.426590
BFGS: 29 01:30:18 -304.601314 0.308282
BFGS: 30 01:30:18 -304.608033 0.363861
BFGS: 31 01:30:18 -304.622733 0.364781
BFGS: 32 01:30:18 -304.639133 0.348444
BFGS: 33 01:30:18 -304.653586 0.335907
BFGS: 34 01:30:18 -304.661714 0.256243
BFGS: 35 01:30:18 -304.666789 0.240916
BFGS: 36 01:30:19 -304.673109 0.232242
BFGS: 37 01:30:19 -304.680144 0.184663
BFGS: 38 01:30:19 -304.685448 0.164947
BFGS: 39 01:30:19 -304.687887 0.105509
BFGS: 40 01:30:19 -304.688821 0.079696
BFGS: 41 01:30:19 -304.689581 0.061597
BFGS: 42 01:30:19 -304.690373 0.079234
BFGS: 43 01:30:19 -304.691076 0.079353
BFGS: 44 01:30:19 -304.691581 0.070330
BFGS: 45 01:30:19 -304.691889 0.060878
BFGS: 46 01:30:20 -304.692093 0.039657
Step Time Energy fmax
BFGS: 0 01:30:20 -301.792598 4.116224
BFGS: 1 01:30:20 -302.180145 2.956268
BFGS: 2 01:30:20 -303.144651 3.479809
BFGS: 3 01:30:20 -303.328386 3.257696
BFGS: 4 01:30:20 -303.681292 1.977973
BFGS: 5 01:30:20 -303.795905 2.296311
BFGS: 6 01:30:20 -303.864247 1.420019
BFGS: 7 01:30:20 -303.977490 0.758084
BFGS: 8 01:30:20 -304.009946 0.836798
BFGS: 9 01:30:20 -304.072205 0.793016
BFGS: 10 01:30:21 -304.123161 0.734641
BFGS: 11 01:30:21 -304.153159 0.219946
BFGS: 12 01:30:21 -304.159089 0.140509
BFGS: 13 01:30:21 -304.161939 0.150362
BFGS: 14 01:30:21 -304.165832 0.167505
BFGS: 15 01:30:21 -304.168757 0.126386
BFGS: 16 01:30:21 -304.169834 0.082812
BFGS: 17 01:30:21 -304.170276 0.075981
BFGS: 18 01:30:21 -304.170872 0.094286
BFGS: 19 01:30:21 -304.171740 0.127634
BFGS: 20 01:30:21 -304.172925 0.122375
BFGS: 21 01:30:22 -304.173830 0.081248
BFGS: 22 01:30:22 -304.174362 0.065411
BFGS: 23 01:30:22 -304.174834 0.085439
BFGS: 24 01:30:22 -304.175739 0.131562
BFGS: 25 01:30:22 -304.177706 0.203344
BFGS: 26 01:30:22 -304.181288 0.291281
BFGS: 27 01:30:22 -304.185755 0.332761
BFGS: 28 01:30:22 -304.195035 0.479747
BFGS: 29 01:30:22 -304.219801 0.845001
BFGS: 30 01:30:23 -304.229111 1.393524
BFGS: 31 01:30:23 -304.246737 1.268600
BFGS: 32 01:30:23 -304.256758 1.265141
BFGS: 33 01:30:23 -304.283311 1.484508
BFGS: 34 01:30:23 -304.308815 1.422280
BFGS: 35 01:30:23 -304.365212 1.373560
BFGS: 36 01:30:23 -304.460684 1.053726
BFGS: 37 01:30:23 -304.543795 0.685726
BFGS: 38 01:30:23 -304.570630 0.700713
BFGS: 39 01:30:23 -304.592583 0.467456
BFGS: 40 01:30:24 -304.612730 0.479337
BFGS: 41 01:30:24 -304.651413 0.286257
BFGS: 42 01:30:24 -304.664164 0.189495
BFGS: 43 01:30:24 -304.668519 0.182203
BFGS: 44 01:30:24 -304.672071 0.173245
BFGS: 45 01:30:24 -304.679243 0.196328
BFGS: 46 01:30:24 -304.683689 0.148003
BFGS: 47 01:30:24 -304.686706 0.088649
BFGS: 48 01:30:24 -304.688059 0.076544
BFGS: 49 01:30:24 -304.688820 0.064736
BFGS: 50 01:30:24 -304.689602 0.073119
BFGS: 51 01:30:25 -304.690544 0.075700
BFGS: 52 01:30:25 -304.691400 0.055387
BFGS: 53 01:30:25 -304.691918 0.039579
Step Time Energy fmax
BFGS: 0 01:30:25 -302.183858 4.066581
BFGS: 1 01:30:25 -302.552886 3.011880
BFGS: 2 01:30:25 -303.461974 3.284171
BFGS: 3 01:30:25 -303.662584 3.077868
BFGS: 4 01:30:25 -303.940632 1.866165
BFGS: 5 01:30:25 -304.113933 2.422222
BFGS: 6 01:30:25 -304.196827 1.580980
BFGS: 7 01:30:25 -304.437689 1.141161
BFGS: 8 01:30:26 -304.507226 1.288015
BFGS: 9 01:30:26 -304.579823 0.960558
BFGS: 10 01:30:26 -304.637279 0.502565
BFGS: 11 01:30:26 -304.655821 0.324433
BFGS: 12 01:30:26 -304.662749 0.284527
BFGS: 13 01:30:26 -304.669523 0.195163
BFGS: 14 01:30:26 -304.673382 0.177168
BFGS: 15 01:30:26 -304.676733 0.137604
BFGS: 16 01:30:26 -304.678290 0.121465
BFGS: 17 01:30:26 -304.679589 0.120025
BFGS: 18 01:30:26 -304.681279 0.132270
BFGS: 19 01:30:27 -304.684031 0.146371
BFGS: 20 01:30:27 -304.686920 0.130331
BFGS: 21 01:30:27 -304.688628 0.091004
BFGS: 22 01:30:27 -304.689310 0.061933
BFGS: 23 01:30:27 -304.689735 0.072460
BFGS: 24 01:30:27 -304.690383 0.088229
BFGS: 25 01:30:27 -304.691203 0.079616
BFGS: 26 01:30:27 -304.691806 0.045030
Step Time Energy fmax
BFGS: 0 01:30:27 -301.485525 4.056489
BFGS: 1 01:30:27 -301.869828 3.107855
BFGS: 2 01:30:28 -302.902431 3.480734
BFGS: 3 01:30:28 -303.046004 4.265256
BFGS: 4 01:30:28 -303.351235 2.398643
BFGS: 5 01:30:28 -303.577095 3.727008
BFGS: 6 01:30:28 -303.699887 1.968712
BFGS: 7 01:30:28 -303.905034 1.066591
BFGS: 8 01:30:28 -303.957775 1.284486
BFGS: 9 01:30:28 -304.012691 0.965935
BFGS: 10 01:30:28 -304.077573 0.985121
BFGS: 11 01:30:28 -304.111879 1.258605
BFGS: 12 01:30:28 -304.170063 1.118759
BFGS: 13 01:30:29 -304.194993 0.436721
BFGS: 14 01:30:29 -304.203299 0.327432
BFGS: 15 01:30:29 -304.213392 0.488324
BFGS: 16 01:30:29 -304.228435 0.686087
BFGS: 17 01:30:29 -304.243312 0.668996
BFGS: 18 01:30:29 -304.261466 0.606691
BFGS: 19 01:30:29 -304.291195 1.335350
BFGS: 20 01:30:29 -304.337488 1.187000
BFGS: 21 01:30:29 -304.402615 1.421607
BFGS: 22 01:30:29 -304.445033 1.587568
BFGS: 23 01:30:29 -304.509693 0.583984
BFGS: 24 01:30:30 -304.527853 0.442667
BFGS: 25 01:30:30 -304.554821 0.812658
BFGS: 26 01:30:30 -304.574049 0.628755
BFGS: 27 01:30:30 -304.624679 0.406403
BFGS: 28 01:30:30 -304.632593 0.350126
BFGS: 29 01:30:30 -304.648052 0.360272
BFGS: 30 01:30:30 -304.662040 0.472741
BFGS: 31 01:30:30 -304.674721 0.336369
BFGS: 32 01:30:30 -304.680566 0.154019
BFGS: 33 01:30:30 -304.683291 0.150705
BFGS: 34 01:30:30 -304.684993 0.138109
BFGS: 35 01:30:31 -304.686773 0.115824
BFGS: 36 01:30:31 -304.688859 0.086127
BFGS: 37 01:30:31 -304.690680 0.060524
BFGS: 38 01:30:31 -304.691620 0.035547
# Relax the product systems
product1_energies = []
for config in product1_configs:
config.calc = calc
config.pbc = True
opt = BFGS(config)
opt.run(fmax=0.05, steps=optimization_steps)
product1_energies.append(config.get_potential_energy())
Step Time Energy fmax
BFGS: 0 01:30:31 -296.781721 4.538571
BFGS: 1 01:30:31 -297.247678 4.743864
BFGS: 2 01:30:31 -298.564684 3.796121
BFGS: 3 01:30:31 -298.819165 5.362872
BFGS: 4 01:30:31 -299.062110 2.018667
BFGS: 5 01:30:31 -299.202750 2.001990
BFGS: 6 01:30:32 -299.675798 1.670714
BFGS: 7 01:30:32 -299.809162 1.777807
BFGS: 8 01:30:32 -299.875382 0.839381
BFGS: 9 01:30:32 -299.938383 0.981192
BFGS: 10 01:30:32 -300.199138 1.400990
BFGS: 11 01:30:32 -300.284776 1.293438
BFGS: 12 01:30:32 -300.365080 1.108825
BFGS: 13 01:30:32 -300.473750 1.391126
BFGS: 14 01:30:32 -300.507700 1.086207
BFGS: 15 01:30:32 -300.566726 0.470316
BFGS: 16 01:30:32 -300.579716 0.362583
BFGS: 17 01:30:33 -300.588601 0.301331
BFGS: 18 01:30:33 -300.604201 0.294101
BFGS: 19 01:30:33 -300.613758 0.161064
BFGS: 20 01:30:33 -300.619185 0.102259
BFGS: 21 01:30:33 -300.621232 0.071187
BFGS: 22 01:30:33 -300.622105 0.073598
BFGS: 23 01:30:33 -300.622714 0.074175
BFGS: 24 01:30:33 -300.623511 0.066278
BFGS: 25 01:30:33 -300.624289 0.046255
Step Time Energy fmax
BFGS: 0 01:30:33 -297.020390 4.585082
BFGS: 1 01:30:33 -297.501254 4.757726
BFGS: 2 01:30:34 -298.781918 3.805713
BFGS: 3 01:30:34 -299.184112 3.991428
BFGS: 4 01:30:34 -299.358260 1.714782
BFGS: 5 01:30:34 -299.554112 1.627997
BFGS: 6 01:30:34 -299.763322 1.244399
BFGS: 7 01:30:34 -299.792448 0.645509
BFGS: 8 01:30:34 -299.823371 0.639805
BFGS: 9 01:30:34 -299.903034 0.598061
BFGS: 10 01:30:34 -299.917862 0.443261
BFGS: 11 01:30:34 -299.938393 0.484987
BFGS: 12 01:30:35 -299.948230 0.583568
BFGS: 13 01:30:35 -299.977117 0.821341
BFGS: 14 01:30:35 -299.999215 0.882468
BFGS: 15 01:30:35 -300.097913 1.369126
BFGS: 16 01:30:35 -300.105133 1.892926
BFGS: 17 01:30:35 -300.191294 2.024336
BFGS: 18 01:30:35 -300.291781 1.500191
BFGS: 19 01:30:35 -300.390766 0.838181
BFGS: 20 01:30:35 -300.478335 1.272260
BFGS: 21 01:30:35 -300.532867 0.653104
BFGS: 22 01:30:35 -300.559474 0.540951
BFGS: 23 01:30:36 -300.585972 0.396760
BFGS: 24 01:30:36 -300.600422 0.340752
BFGS: 25 01:30:36 -300.609440 0.297449
BFGS: 26 01:30:36 -300.614432 0.259830
BFGS: 27 01:30:36 -300.618264 0.198565
BFGS: 28 01:30:36 -300.621386 0.121863
BFGS: 29 01:30:36 -300.623227 0.060091
BFGS: 30 01:30:36 -300.623934 0.039301
Step Time Energy fmax
BFGS: 0 01:30:36 -296.063713 4.364183
BFGS: 1 01:30:36 -296.579694 4.717473
BFGS: 2 01:30:36 -298.206579 3.121247
BFGS: 3 01:30:37 -297.028314 15.225189
BFGS: 4 01:30:37 -298.397283 1.878464
BFGS: 5 01:30:37 -298.461150 1.047607
BFGS: 6 01:30:37 -298.497752 0.686687
BFGS: 7 01:30:37 -298.503532 0.443376
BFGS: 8 01:30:37 -298.515001 0.295641
BFGS: 9 01:30:37 -298.518525 0.340356
BFGS: 10 01:30:37 -298.522295 0.344658
BFGS: 11 01:30:37 -298.528474 0.358734
BFGS: 12 01:30:37 -298.551069 0.611436
BFGS: 13 01:30:38 -298.603723 1.237388
BFGS: 14 01:30:38 -298.579132 2.542752
BFGS: 15 01:30:38 -298.829182 1.635362
BFGS: 16 01:30:38 -299.010064 2.127983
BFGS: 17 01:30:38 -299.154181 1.920986
BFGS: 18 01:30:38 -299.611483 1.862336
BFGS: 19 01:30:38 -299.723310 2.597490
BFGS: 20 01:30:38 -299.799223 0.829585
BFGS: 21 01:30:38 -299.827550 0.565127
BFGS: 22 01:30:38 -299.864584 0.784207
BFGS: 23 01:30:38 -299.882854 0.572688
BFGS: 24 01:30:39 -299.903334 0.363074
BFGS: 25 01:30:39 -299.908629 0.291828
BFGS: 26 01:30:39 -299.914019 0.240276
BFGS: 27 01:30:39 -299.919763 0.296339
BFGS: 28 01:30:39 -299.928276 0.436630
BFGS: 29 01:30:39 -299.937382 0.558077
BFGS: 30 01:30:39 -299.949958 0.670043
BFGS: 31 01:30:39 -300.006904 1.185457
BFGS: 32 01:30:39 -300.017125 1.647174
BFGS: 33 01:30:39 -300.058868 1.414270
BFGS: 34 01:30:39 -300.090047 1.548471
BFGS: 35 01:30:40 -300.229022 2.020092
BFGS: 36 01:30:40 -300.324045 1.623199
BFGS: 37 01:30:40 -300.406676 1.188202
BFGS: 38 01:30:40 -300.507734 0.597547
BFGS: 39 01:30:40 -300.548787 0.665431
BFGS: 40 01:30:40 -300.578953 0.536484
BFGS: 41 01:30:40 -300.598664 0.302851
BFGS: 42 01:30:40 -300.606362 0.233465
BFGS: 43 01:30:40 -300.611168 0.209341
BFGS: 44 01:30:40 -300.616476 0.184031
BFGS: 45 01:30:40 -300.620867 0.140326
BFGS: 46 01:30:41 -300.623453 0.082732
BFGS: 47 01:30:41 -300.624053 0.043128
Step Time Energy fmax
BFGS: 0 01:30:41 -296.797227 4.539794
BFGS: 1 01:30:41 -297.261937 4.742126
BFGS: 2 01:30:41 -298.574564 3.805567
BFGS: 3 01:30:41 -298.841369 5.281531
BFGS: 4 01:30:41 -299.079758 2.027483
BFGS: 5 01:30:41 -299.226820 2.039013
BFGS: 6 01:30:41 -299.710393 1.730774
BFGS: 7 01:30:41 -299.856945 1.715181
BFGS: 8 01:30:42 -299.921952 0.922981
BFGS: 9 01:30:42 -300.000289 1.110070
BFGS: 10 01:30:42 -300.282149 1.499879
BFGS: 11 01:30:42 -300.358670 1.605922
BFGS: 12 01:30:42 -300.434797 1.002871
BFGS: 13 01:30:42 -300.513445 1.107819
BFGS: 14 01:30:42 -300.536321 0.891337
BFGS: 15 01:30:42 -300.588285 0.432040
BFGS: 16 01:30:42 -300.595347 0.311029
BFGS: 17 01:30:42 -300.602365 0.253310
BFGS: 18 01:30:42 -300.611318 0.241100
BFGS: 19 01:30:43 -300.618112 0.165735
BFGS: 20 01:30:43 -300.621081 0.084701
BFGS: 21 01:30:43 -300.622313 0.066733
BFGS: 22 01:30:43 -300.622956 0.067356
BFGS: 23 01:30:43 -300.623501 0.069107
BFGS: 24 01:30:43 -300.624057 0.057768
BFGS: 25 01:30:43 -300.624532 0.041499
Step Time Energy fmax
BFGS: 0 01:30:43 -296.660527 4.491990
BFGS: 1 01:30:43 -297.123137 4.707307
BFGS: 2 01:30:43 -298.460595 3.690111
BFGS: 3 01:30:43 -298.574710 6.304833
BFGS: 4 01:30:44 -298.881880 2.002872
BFGS: 5 01:30:44 -298.991089 1.810194
BFGS: 6 01:30:44 -299.418309 2.176289
BFGS: 7 01:30:44 -299.739102 1.973043
BFGS: 8 01:30:44 -299.785468 2.148425
BFGS: 9 01:30:44 -299.930651 1.362498
BFGS: 10 01:30:44 -300.070785 1.195962
BFGS: 11 01:30:44 -300.366428 1.471940
BFGS: 12 01:30:44 -300.436827 1.136613
BFGS: 13 01:30:44 -300.503906 0.762816
BFGS: 14 01:30:45 -300.547898 0.731131
BFGS: 15 01:30:45 -300.566091 0.588790
BFGS: 16 01:30:45 -300.594103 0.400175
BFGS: 17 01:30:45 -300.603386 0.273239
BFGS: 18 01:30:45 -300.608692 0.233566
BFGS: 19 01:30:45 -300.613284 0.202096
BFGS: 20 01:30:45 -300.616935 0.188780
BFGS: 21 01:30:45 -300.619900 0.153243
BFGS: 22 01:30:45 -300.622210 0.084114
BFGS: 23 01:30:45 -300.623486 0.069492
BFGS: 24 01:30:45 -300.623965 0.049959
Step Time Energy fmax
BFGS: 0 01:30:46 -296.768753 4.501048
BFGS: 1 01:30:46 -297.239994 4.694666
BFGS: 2 01:30:46 -298.568930 3.673601
BFGS: 3 01:30:46 -298.725769 5.975957
BFGS: 4 01:30:46 -299.014160 1.988836
BFGS: 5 01:30:46 -299.134408 1.858901
BFGS: 6 01:30:46 -299.556728 1.510775
BFGS: 7 01:30:46 -299.640106 2.119344
BFGS: 8 01:30:46 -299.722890 0.915001
BFGS: 9 01:30:46 -299.760913 0.705085
BFGS: 10 01:30:46 -299.849359 0.737451
BFGS: 11 01:30:47 -299.869455 0.688767
BFGS: 12 01:30:47 -299.894955 0.341838
BFGS: 13 01:30:47 -299.901626 0.211998
BFGS: 14 01:30:47 -299.904897 0.152047
BFGS: 15 01:30:47 -299.908283 0.190992
BFGS: 16 01:30:47 -299.911372 0.157927
BFGS: 17 01:30:47 -299.912643 0.125244
BFGS: 18 01:30:47 -299.913245 0.122884
BFGS: 19 01:30:47 -299.914462 0.167334
BFGS: 20 01:30:47 -299.917393 0.309582
BFGS: 21 01:30:48 -299.922241 0.679885
BFGS: 22 01:30:48 -299.931350 0.699286
BFGS: 23 01:30:48 -299.999078 1.207427
BFGS: 24 01:30:48 -300.051463 1.154025
BFGS: 25 01:30:48 -300.093096 1.308130
BFGS: 26 01:30:48 -300.117699 1.308511
BFGS: 27 01:30:48 -300.132765 1.190906
BFGS: 28 01:30:48 -300.157767 1.283686
BFGS: 29 01:30:48 -300.180663 1.340352
BFGS: 30 01:30:48 -300.201043 1.381464
BFGS: 31 01:30:48 -300.212116 1.369360
BFGS: 32 01:30:49 -300.223458 1.375738
BFGS: 33 01:30:49 -300.236177 1.373522
BFGS: 34 01:30:49 -300.247781 1.402333
BFGS: 35 01:30:49 -300.254631 1.424966
BFGS: 36 01:30:49 -300.259701 1.445416
BFGS: 37 01:30:49 -300.265139 1.452891
BFGS: 38 01:30:49 -300.271095 1.445982
BFGS: 39 01:30:49 -300.276436 1.415904
BFGS: 40 01:30:49 -300.279933 1.381239
BFGS: 41 01:30:49 -300.282129 1.355538
BFGS: 42 01:30:49 -300.283981 1.341452
BFGS: 43 01:30:50 -300.285987 1.335673
BFGS: 44 01:30:50 -300.287746 1.340453
BFGS: 45 01:30:50 -300.288809 1.348966
BFGS: 46 01:30:50 -300.289449 1.356284
BFGS: 47 01:30:50 -300.290064 1.362607
BFGS: 48 01:30:50 -300.290805 1.368814
BFGS: 49 01:30:50 -300.291569 1.372926
BFGS: 50 01:30:50 -300.292054 1.373410
BFGS: 51 01:30:50 -300.292299 1.371887
BFGS: 52 01:30:50 -300.292491 1.370460
BFGS: 53 01:30:51 -300.292712 1.369313
BFGS: 54 01:30:51 -300.292950 1.369185
BFGS: 55 01:30:51 -300.293108 1.369722
BFGS: 56 01:30:51 -300.293179 1.370019
BFGS: 57 01:30:51 -300.293219 1.369514
BFGS: 58 01:30:51 -300.293259 1.367930
BFGS: 59 01:30:51 -300.293306 1.364572
BFGS: 60 01:30:51 -300.293357 1.359447
BFGS: 61 01:30:51 -300.293390 1.355441
BFGS: 62 01:30:51 -300.293411 1.353807
BFGS: 63 01:30:51 -300.293427 1.353406
BFGS: 64 01:30:52 -300.293447 1.353883
BFGS: 65 01:30:52 -300.293471 1.355144
BFGS: 66 01:30:52 -300.293480 1.356608
BFGS: 67 01:30:52 -300.293492 1.357681
BFGS: 68 01:30:52 -300.293497 1.358799
BFGS: 69 01:30:52 -300.293507 1.360407
BFGS: 70 01:30:52 -300.293515 1.362483
BFGS: 71 01:30:52 -300.293529 1.363982
BFGS: 72 01:30:52 -300.293532 1.364480
BFGS: 73 01:30:52 -300.293537 1.364365
BFGS: 74 01:30:52 -300.293539 1.363925
BFGS: 75 01:30:53 -300.293548 1.363248
BFGS: 76 01:30:53 -300.293550 1.362764
BFGS: 77 01:30:53 -300.293551 1.362538
BFGS: 78 01:30:53 -300.293555 1.362350
BFGS: 79 01:30:53 -300.293555 1.362047
BFGS: 80 01:30:53 -300.293555 1.361663
BFGS: 81 01:30:53 -300.293553 1.361314
BFGS: 82 01:30:53 -300.293555 1.361144
BFGS: 83 01:30:53 -300.293555 1.361053
BFGS: 84 01:30:53 -300.293553 1.361026
BFGS: 85 01:30:54 -300.293555 1.361037
BFGS: 86 01:30:54 -300.293557 1.361092
BFGS: 87 01:30:54 -300.293555 1.361148
BFGS: 88 01:30:54 -300.293556 1.361216
BFGS: 89 01:30:54 -300.293555 1.361277
BFGS: 90 01:30:54 -300.293555 1.361366
BFGS: 91 01:30:54 -300.293557 1.361402
BFGS: 92 01:30:54 -300.293556 1.361421
BFGS: 93 01:30:54 -300.293556 1.361417
BFGS: 94 01:30:54 -300.293557 1.361408
BFGS: 95 01:30:54 -300.293557 1.361405
BFGS: 96 01:30:55 -300.293555 1.361401
BFGS: 97 01:30:55 -300.293555 1.361416
BFGS: 98 01:30:55 -300.293555 1.361425
BFGS: 99 01:30:55 -300.293555 1.361428
BFGS: 100 01:30:55 -300.293555 1.361434
BFGS: 101 01:30:55 -300.293556 1.361444
BFGS: 102 01:30:55 -300.293555 1.361443
BFGS: 103 01:30:55 -300.293557 1.361449
BFGS: 104 01:30:55 -300.293558 1.361450
BFGS: 105 01:30:55 -300.293557 1.361438
BFGS: 106 01:30:55 -300.293557 1.361449
BFGS: 107 01:30:56 -300.293556 1.361437
BFGS: 108 01:30:56 -300.293555 1.361447
BFGS: 109 01:30:56 -300.293556 1.361439
BFGS: 110 01:30:56 -300.293554 1.361449
BFGS: 111 01:30:56 -300.293555 1.361450
BFGS: 112 01:30:56 -300.293555 1.361448
BFGS: 113 01:30:56 -300.293557 1.361438
BFGS: 114 01:30:56 -300.293557 1.361440
BFGS: 115 01:30:56 -300.293556 1.361439
BFGS: 116 01:30:56 -300.293556 1.361438
BFGS: 117 01:30:56 -300.293557 1.361439
BFGS: 118 01:30:57 -300.293559 1.361440
BFGS: 119 01:30:57 -300.293556 1.361441
BFGS: 120 01:30:57 -300.293556 1.361439
BFGS: 121 01:30:57 -300.293557 1.361441
BFGS: 122 01:30:57 -300.293555 1.361439
BFGS: 123 01:30:57 -300.293555 1.361440
BFGS: 124 01:30:57 -300.293557 1.361439
BFGS: 125 01:30:57 -300.293556 1.361439
BFGS: 126 01:30:57 -300.293556 1.361439
BFGS: 127 01:30:57 -300.293555 1.361439
BFGS: 128 01:30:58 -300.293556 1.361439
BFGS: 129 01:30:58 -300.293555 1.361439
BFGS: 130 01:30:58 -300.293558 1.361442
BFGS: 131 01:30:58 -300.293555 1.361439
BFGS: 132 01:30:58 -300.293555 1.361438
BFGS: 133 01:30:58 -300.293555 1.361438
BFGS: 134 01:30:58 -300.293556 1.361441
BFGS: 135 01:30:58 -300.293556 1.361439
BFGS: 136 01:30:58 -300.293556 1.361438
BFGS: 137 01:30:58 -300.293555 1.361438
BFGS: 138 01:30:58 -300.293557 1.361442
BFGS: 139 01:30:59 -300.293558 1.361441
BFGS: 140 01:30:59 -300.293555 1.361438
BFGS: 141 01:30:59 -300.293553 1.361437
BFGS: 142 01:30:59 -300.293557 1.361439
BFGS: 143 01:30:59 -300.293555 1.361439
BFGS: 144 01:30:59 -300.293555 1.361439
BFGS: 145 01:30:59 -300.293555 1.361440
BFGS: 146 01:30:59 -300.293555 1.361438
BFGS: 147 01:30:59 -300.293557 1.361441
BFGS: 148 01:30:59 -300.293557 1.361440
BFGS: 149 01:30:59 -300.293559 1.361429
BFGS: 150 01:31:00 -300.293554 1.361438
BFGS: 151 01:31:00 -300.293557 1.361441
BFGS: 152 01:31:00 -300.293558 1.361439
BFGS: 153 01:31:00 -300.293555 1.361439
BFGS: 154 01:31:00 -300.293553 1.361438
BFGS: 155 01:31:00 -300.293557 1.361440
BFGS: 156 01:31:00 -300.293557 1.361439
BFGS: 157 01:31:00 -300.293553 1.361439
BFGS: 158 01:31:00 -300.293555 1.361439
BFGS: 159 01:31:00 -300.293557 1.361440
BFGS: 160 01:31:01 -300.293557 1.361438
BFGS: 161 01:31:01 -300.293555 1.361439
BFGS: 162 01:31:01 -300.293553 1.361437
BFGS: 163 01:31:01 -300.293557 1.361440
BFGS: 164 01:31:01 -300.293559 1.361441
BFGS: 165 01:31:01 -300.293555 1.361439
BFGS: 166 01:31:01 -300.293555 1.361437
BFGS: 167 01:31:01 -300.293557 1.361441
BFGS: 168 01:31:01 -300.293557 1.361439
BFGS: 169 01:31:01 -300.293557 1.361429
BFGS: 170 01:31:01 -300.293554 1.361437
BFGS: 171 01:31:02 -300.293557 1.361442
BFGS: 172 01:31:02 -300.293557 1.361439
BFGS: 173 01:31:02 -300.293555 1.361427
BFGS: 174 01:31:02 -300.293553 1.361438
BFGS: 175 01:31:02 -300.293557 1.361440
BFGS: 176 01:31:02 -300.293557 1.361439
BFGS: 177 01:31:02 -300.293555 1.361439
BFGS: 178 01:31:02 -300.293554 1.361439
BFGS: 179 01:31:02 -300.293557 1.361453
BFGS: 180 01:31:02 -300.293557 1.361439
BFGS: 181 01:31:02 -300.293554 1.361438
BFGS: 182 01:31:03 -300.293554 1.361436
BFGS: 183 01:31:03 -300.293557 1.361441
BFGS: 184 01:31:03 -300.293559 1.361440
BFGS: 185 01:31:03 -300.293556 1.361428
BFGS: 186 01:31:03 -300.293555 1.361439
BFGS: 187 01:31:03 -300.293557 1.361440
BFGS: 188 01:31:03 -300.293557 1.361439
BFGS: 189 01:31:03 -300.293555 1.361428
BFGS: 190 01:31:03 -300.293555 1.361438
BFGS: 191 01:31:03 -300.293557 1.361454
BFGS: 192 01:31:03 -300.293559 1.361441
BFGS: 193 01:31:04 -300.293553 1.361438
BFGS: 194 01:31:04 -300.293555 1.361437
BFGS: 195 01:31:04 -300.293556 1.361440
BFGS: 196 01:31:04 -300.293557 1.361439
BFGS: 197 01:31:04 -300.293555 1.361438
BFGS: 198 01:31:04 -300.293555 1.361438
BFGS: 199 01:31:04 -300.293557 1.361443
BFGS: 200 01:31:04 -300.293557 1.361439
BFGS: 201 01:31:04 -300.293553 1.361437
BFGS: 202 01:31:04 -300.293555 1.361438
BFGS: 203 01:31:05 -300.293557 1.361440
BFGS: 204 01:31:05 -300.293557 1.361438
BFGS: 205 01:31:05 -300.293557 1.361428
BFGS: 206 01:31:05 -300.293554 1.361438
BFGS: 207 01:31:05 -300.293556 1.361439
BFGS: 208 01:31:05 -300.293557 1.361438
BFGS: 209 01:31:05 -300.293554 1.361438
BFGS: 210 01:31:05 -300.293555 1.361437
BFGS: 211 01:31:05 -300.293555 1.361452
BFGS: 212 01:31:05 -300.293557 1.361439
BFGS: 213 01:31:05 -300.293554 1.361438
BFGS: 214 01:31:06 -300.293555 1.361437
BFGS: 215 01:31:06 -300.293555 1.361452
BFGS: 216 01:31:06 -300.293557 1.361439
BFGS: 217 01:31:06 -300.293555 1.361438
BFGS: 218 01:31:06 -300.293555 1.361438
BFGS: 219 01:31:06 -300.293558 1.361441
BFGS: 220 01:31:06 -300.293559 1.361441
BFGS: 221 01:31:06 -300.293553 1.361426
BFGS: 222 01:31:06 -300.293554 1.361438
BFGS: 223 01:31:06 -300.293556 1.361439
BFGS: 224 01:31:07 -300.293555 1.361437
BFGS: 225 01:31:07 -300.293555 1.361438
BFGS: 226 01:31:07 -300.293558 1.361440
BFGS: 227 01:31:07 -300.293553 1.361439
BFGS: 228 01:31:07 -300.293555 1.361437
BFGS: 229 01:31:07 -300.293555 1.361438
BFGS: 230 01:31:07 -300.293555 1.361438
BFGS: 231 01:31:07 -300.293555 1.361441
BFGS: 232 01:31:07 -300.293552 1.361437
BFGS: 233 01:31:07 -300.293555 1.361439
BFGS: 234 01:31:07 -300.293556 1.361438
BFGS: 235 01:31:08 -300.293555 1.361437
BFGS: 236 01:31:08 -300.293555 1.361439
BFGS: 237 01:31:08 -300.293556 1.361439
BFGS: 238 01:31:08 -300.293553 1.361437
BFGS: 239 01:31:08 -300.293555 1.361438
BFGS: 240 01:31:08 -300.293559 1.361439
BFGS: 241 01:31:08 -300.293555 1.361436
BFGS: 242 01:31:08 -300.293555 1.361438
BFGS: 243 01:31:08 -300.293555 1.361440
BFGS: 244 01:31:08 -300.293555 1.361438
BFGS: 245 01:31:08 -300.293556 1.361438
BFGS: 246 01:31:09 -300.293559 1.361442
BFGS: 247 01:31:09 -300.293557 1.361441
BFGS: 248 01:31:09 -300.293555 1.361439
BFGS: 249 01:31:09 -300.293555 1.361439
BFGS: 250 01:31:09 -300.293555 1.361438
BFGS: 251 01:31:09 -300.293557 1.361441
BFGS: 252 01:31:09 -300.293556 1.361438
BFGS: 253 01:31:09 -300.293554 1.361438
BFGS: 254 01:31:09 -300.293555 1.361438
BFGS: 255 01:31:09 -300.293554 1.361437
BFGS: 256 01:31:10 -300.293555 1.361438
BFGS: 257 01:31:10 -300.293558 1.361442
BFGS: 258 01:31:10 -300.293559 1.361442
BFGS: 259 01:31:10 -300.293553 1.361439
BFGS: 260 01:31:10 -300.293555 1.361438
BFGS: 261 01:31:10 -300.293558 1.361441
BFGS: 262 01:31:10 -300.293557 1.361438
BFGS: 263 01:31:10 -300.293555 1.361439
BFGS: 264 01:31:10 -300.293555 1.361438
BFGS: 265 01:31:10 -300.293557 1.361439
BFGS: 266 01:31:10 -300.293556 1.361439
BFGS: 267 01:31:11 -300.293555 1.361440
BFGS: 268 01:31:11 -300.293557 1.361439
BFGS: 269 01:31:11 -300.293557 1.361440
BFGS: 270 01:31:11 -300.293555 1.361438
BFGS: 271 01:31:11 -300.293557 1.361440
BFGS: 272 01:31:11 -300.293559 1.361441
BFGS: 273 01:31:11 -300.293555 1.361438
BFGS: 274 01:31:11 -300.293555 1.361438
BFGS: 275 01:31:11 -300.293555 1.361439
BFGS: 276 01:31:11 -300.293557 1.361444
BFGS: 277 01:31:11 -300.293556 1.361441
BFGS: 278 01:31:12 -300.293555 1.361439
BFGS: 279 01:31:12 -300.293555 1.361439
BFGS: 280 01:31:12 -300.293557 1.361441
BFGS: 281 01:31:12 -300.293556 1.361439
BFGS: 282 01:31:12 -300.293555 1.361439
BFGS: 283 01:31:12 -300.293557 1.361440
BFGS: 284 01:31:12 -300.293558 1.361439
BFGS: 285 01:31:12 -300.293556 1.361439
BFGS: 286 01:31:12 -300.293557 1.361439
BFGS: 287 01:31:12 -300.293555 1.361439
BFGS: 288 01:31:12 -300.293555 1.361441
BFGS: 289 01:31:13 -300.293555 1.361440
BFGS: 290 01:31:13 -300.293555 1.361439
BFGS: 291 01:31:13 -300.293555 1.361439
BFGS: 292 01:31:13 -300.293555 1.361439
BFGS: 293 01:31:13 -300.293555 1.361439
BFGS: 294 01:31:13 -300.293555 1.361438
BFGS: 295 01:31:13 -300.293557 1.361440
BFGS: 296 01:31:13 -300.293557 1.361442
BFGS: 297 01:31:13 -300.293555 1.361439
BFGS: 298 01:31:13 -300.293553 1.361437
BFGS: 299 01:31:14 -300.293554 1.361437
BFGS: 300 01:31:14 -300.293559 1.361442
Step Time Energy fmax
BFGS: 0 01:31:14 -297.553645 4.523601
BFGS: 1 01:31:14 -298.027356 4.577508
BFGS: 2 01:31:14 -299.212188 3.170953
BFGS: 3 01:31:14 -299.385780 4.161858
BFGS: 4 01:31:14 -299.589507 1.316302
BFGS: 5 01:31:14 -299.684219 1.245005
BFGS: 6 01:31:14 -299.945861 0.899335
BFGS: 7 01:31:14 -299.978410 0.741986
BFGS: 8 01:31:14 -300.041313 0.653919
BFGS: 9 01:31:15 -300.059577 0.424477
BFGS: 10 01:31:15 -300.069948 0.176385
BFGS: 11 01:31:15 -300.071899 0.155823
BFGS: 12 01:31:15 -300.074263 0.130312
BFGS: 13 01:31:15 -300.076097 0.119680
BFGS: 14 01:31:15 -300.076931 0.103336
BFGS: 15 01:31:15 -300.077390 0.094856
BFGS: 16 01:31:15 -300.077984 0.091082
BFGS: 17 01:31:15 -300.078887 0.114632
BFGS: 18 01:31:15 -300.079860 0.108122
BFGS: 19 01:31:15 -300.080458 0.060269
BFGS: 20 01:31:16 -300.080679 0.015678
Step Time Energy fmax
BFGS: 0 01:31:16 -296.955401 4.550610
BFGS: 1 01:31:16 -297.432160 4.728601
BFGS: 2 01:31:16 -298.728652 3.751129
BFGS: 3 01:31:16 -299.053287 4.651681
BFGS: 4 01:31:16 -299.259574 1.843148
BFGS: 5 01:31:16 -299.416395 1.783359
BFGS: 6 01:31:16 -299.740152 0.819923
BFGS: 7 01:31:16 -299.766481 0.955781
BFGS: 8 01:31:16 -299.831017 0.684116
BFGS: 9 01:31:17 -299.867855 0.710843
BFGS: 10 01:31:17 -299.892678 0.348823
BFGS: 11 01:31:17 -299.902430 0.192542
BFGS: 12 01:31:17 -299.906847 0.217910
BFGS: 13 01:31:17 -299.911950 0.227955
BFGS: 14 01:31:17 -299.915072 0.194517
BFGS: 15 01:31:17 -299.916640 0.189475
BFGS: 16 01:31:17 -299.918472 0.238853
BFGS: 17 01:31:17 -299.923661 0.443478
BFGS: 18 01:31:17 -299.933482 0.817777
BFGS: 19 01:31:17 -299.964238 1.350158
BFGS: 20 01:31:18 -299.978965 1.919936
BFGS: 21 01:31:18 -300.015379 1.490587
BFGS: 22 01:31:18 -300.030110 1.460217
BFGS: 23 01:31:18 -300.054494 1.419269
BFGS: 24 01:31:18 -300.065262 1.417685
BFGS: 25 01:31:18 -300.078221 1.368002
BFGS: 26 01:31:18 -300.085213 1.378543
BFGS: 27 01:31:18 -300.093870 1.367940
BFGS: 28 01:31:18 -300.101385 1.429039
BFGS: 29 01:31:18 -300.108371 1.419741
BFGS: 30 01:31:18 -300.114304 1.480094
BFGS: 31 01:31:19 -300.120907 1.488178
BFGS: 32 01:31:19 -300.127351 1.526156
BFGS: 33 01:31:19 -300.131623 1.557581
BFGS: 34 01:31:19 -300.134056 1.584834
BFGS: 35 01:31:19 -300.135868 1.598311
BFGS: 36 01:31:19 -300.137836 1.604851
BFGS: 37 01:31:19 -300.139755 1.596443
BFGS: 38 01:31:19 -300.140994 1.580946
BFGS: 39 01:31:19 -300.141659 1.564908
BFGS: 40 01:31:19 -300.142150 1.552198
BFGS: 41 01:31:20 -300.142656 1.538642
BFGS: 42 01:31:20 -300.143210 1.527993
BFGS: 43 01:31:20 -300.143613 1.523316
BFGS: 44 01:31:20 -300.143831 1.526234
BFGS: 45 01:31:20 -300.143978 1.529844
BFGS: 46 01:31:20 -300.144145 1.534715
BFGS: 47 01:31:20 -300.144327 1.537134
BFGS: 48 01:31:20 -300.144468 1.536643
BFGS: 49 01:31:20 -300.144539 1.532938
BFGS: 50 01:31:20 -300.144580 1.530192
BFGS: 51 01:31:20 -300.144611 1.527024
BFGS: 52 01:31:21 -300.144646 1.525180
BFGS: 53 01:31:21 -300.144676 1.524266
BFGS: 54 01:31:21 -300.144693 1.525506
BFGS: 55 01:31:21 -300.144703 1.526711
BFGS: 56 01:31:21 -300.144714 1.528222
BFGS: 57 01:31:21 -300.144726 1.529190
BFGS: 58 01:31:21 -300.144733 1.529601
BFGS: 59 01:31:21 -300.144741 1.528509
BFGS: 60 01:31:21 -300.144747 1.527311
BFGS: 61 01:31:21 -300.144750 1.525862
BFGS: 62 01:31:22 -300.144753 1.524573
BFGS: 63 01:31:22 -300.144754 1.523545
BFGS: 64 01:31:22 -300.144755 1.523521
BFGS: 65 01:31:22 -300.144755 1.523815
BFGS: 66 01:31:22 -300.144757 1.524358
BFGS: 67 01:31:22 -300.144758 1.524860
BFGS: 68 01:31:22 -300.144757 1.525383
BFGS: 69 01:31:22 -300.144760 1.525500
BFGS: 70 01:31:22 -300.144758 1.525339
BFGS: 71 01:31:22 -300.144760 1.525055
BFGS: 72 01:31:22 -300.144759 1.524750
BFGS: 73 01:31:23 -300.144758 1.524441
BFGS: 74 01:31:23 -300.144757 1.524315
BFGS: 75 01:31:23 -300.144760 1.524338
BFGS: 76 01:31:23 -300.144760 1.524430
BFGS: 77 01:31:23 -300.144760 1.524526
BFGS: 78 01:31:23 -300.144760 1.524597
BFGS: 79 01:31:23 -300.144760 1.524607
BFGS: 80 01:31:23 -300.144759 1.524496
BFGS: 81 01:31:23 -300.144758 1.524388
BFGS: 82 01:31:23 -300.144762 1.524230
BFGS: 83 01:31:23 -300.144759 1.524056
BFGS: 84 01:31:24 -300.144760 1.523886
BFGS: 85 01:31:24 -300.144763 1.523856
BFGS: 86 01:31:24 -300.144759 1.523889
BFGS: 87 01:31:24 -300.144760 1.523930
BFGS: 88 01:31:24 -300.144761 1.523955
BFGS: 89 01:31:24 -300.144760 1.523956
BFGS: 90 01:31:24 -300.144761 1.523938
BFGS: 91 01:31:24 -300.144760 1.523907
BFGS: 92 01:31:24 -300.144763 1.523880
BFGS: 93 01:31:24 -300.144760 1.523859
BFGS: 94 01:31:25 -300.144762 1.523862
BFGS: 95 01:31:25 -300.144760 1.523881
BFGS: 96 01:31:25 -300.144758 1.523900
BFGS: 97 01:31:25 -300.144760 1.523916
BFGS: 98 01:31:25 -300.144760 1.523922
BFGS: 99 01:31:25 -300.144760 1.523934
BFGS: 100 01:31:25 -300.144762 1.523935
BFGS: 101 01:31:25 -300.144762 1.523927
BFGS: 102 01:31:25 -300.144763 1.523932
BFGS: 103 01:31:25 -300.144761 1.523953
BFGS: 104 01:31:25 -300.144759 1.523942
BFGS: 105 01:31:26 -300.144760 1.523943
BFGS: 106 01:31:26 -300.144759 1.523937
BFGS: 107 01:31:26 -300.144763 1.523931
BFGS: 108 01:31:26 -300.144759 1.523935
BFGS: 109 01:31:26 -300.144761 1.523938
BFGS: 110 01:31:26 -300.144760 1.523939
BFGS: 111 01:31:26 -300.144763 1.523940
BFGS: 112 01:31:26 -300.144760 1.523939
BFGS: 113 01:31:26 -300.144760 1.523940
BFGS: 114 01:31:26 -300.144760 1.523939
BFGS: 115 01:31:27 -300.144763 1.523935
BFGS: 116 01:31:27 -300.144760 1.523939
BFGS: 117 01:31:27 -300.144763 1.523941
BFGS: 118 01:31:27 -300.144761 1.523940
BFGS: 119 01:31:27 -300.144760 1.523939
BFGS: 120 01:31:27 -300.144760 1.523941
BFGS: 121 01:31:27 -300.144760 1.523940
BFGS: 122 01:31:27 -300.144760 1.523934
BFGS: 123 01:31:27 -300.144761 1.523941
BFGS: 124 01:31:27 -300.144761 1.523931
BFGS: 125 01:31:27 -300.144760 1.523933
BFGS: 126 01:31:28 -300.144761 1.523943
BFGS: 127 01:31:28 -300.144759 1.523944
BFGS: 128 01:31:28 -300.144760 1.523919
BFGS: 129 01:31:28 -300.144760 1.523939
BFGS: 130 01:31:28 -300.144760 1.523939
BFGS: 131 01:31:28 -300.144759 1.523944
BFGS: 132 01:31:28 -300.144764 1.523935
BFGS: 133 01:31:28 -300.144758 1.523936
BFGS: 134 01:31:28 -300.144761 1.523944
BFGS: 135 01:31:28 -300.144759 1.523942
BFGS: 136 01:31:28 -300.144761 1.523933
BFGS: 137 01:31:29 -300.144758 1.523933
BFGS: 138 01:31:29 -300.144762 1.523959
BFGS: 139 01:31:29 -300.144761 1.523943
BFGS: 140 01:31:29 -300.144758 1.523936
BFGS: 141 01:31:29 -300.144760 1.523941
BFGS: 142 01:31:29 -300.144759 1.523942
BFGS: 143 01:31:29 -300.144759 1.523936
BFGS: 144 01:31:29 -300.144760 1.523942
BFGS: 145 01:31:30 -300.144758 1.523941
BFGS: 146 01:31:30 -300.144759 1.523942
BFGS: 147 01:31:30 -300.144760 1.523936
BFGS: 148 01:31:30 -300.144759 1.523939
BFGS: 149 01:31:30 -300.144758 1.523942
BFGS: 150 01:31:30 -300.144759 1.523934
BFGS: 151 01:31:30 -300.144758 1.523935
BFGS: 152 01:31:30 -300.144760 1.523940
BFGS: 153 01:31:30 -300.144758 1.523942
BFGS: 154 01:31:30 -300.144760 1.523934
BFGS: 155 01:31:30 -300.144760 1.523936
BFGS: 156 01:31:31 -300.144759 1.523942
BFGS: 157 01:31:31 -300.144758 1.523943
BFGS: 158 01:31:31 -300.144760 1.523933
BFGS: 159 01:31:31 -300.144759 1.523936
BFGS: 160 01:31:31 -300.144758 1.523944
BFGS: 161 01:31:31 -300.144759 1.523944
BFGS: 162 01:31:31 -300.144760 1.523932
BFGS: 163 01:31:31 -300.144759 1.523941
BFGS: 164 01:31:31 -300.144759 1.523945
BFGS: 165 01:31:31 -300.144758 1.523937
BFGS: 166 01:31:31 -300.144760 1.523942
BFGS: 167 01:31:32 -300.144758 1.523944
BFGS: 168 01:31:32 -300.144760 1.523937
BFGS: 169 01:31:32 -300.144759 1.523940
BFGS: 170 01:31:32 -300.144759 1.523937
BFGS: 171 01:31:32 -300.144759 1.523939
BFGS: 172 01:31:32 -300.144760 1.523937
BFGS: 173 01:31:32 -300.144760 1.523942
BFGS: 174 01:31:32 -300.144759 1.523937
BFGS: 175 01:31:32 -300.144758 1.523939
BFGS: 176 01:31:32 -300.144758 1.523945
BFGS: 177 01:31:33 -300.144758 1.523945
BFGS: 178 01:31:33 -300.144760 1.523941
BFGS: 179 01:31:33 -300.144758 1.523936
BFGS: 180 01:31:33 -300.144757 1.523937
BFGS: 181 01:31:33 -300.144759 1.523944
BFGS: 182 01:31:33 -300.144759 1.523943
BFGS: 183 01:31:33 -300.144759 1.523932
BFGS: 184 01:31:33 -300.144758 1.523937
BFGS: 185 01:31:33 -300.144759 1.523943
BFGS: 186 01:31:33 -300.144760 1.523942
BFGS: 187 01:31:33 -300.144758 1.523937
BFGS: 188 01:31:34 -300.144758 1.523939
BFGS: 189 01:31:34 -300.144760 1.523942
BFGS: 190 01:31:34 -300.144760 1.523941
BFGS: 191 01:31:34 -300.144761 1.523934
BFGS: 192 01:31:34 -300.144758 1.523938
BFGS: 193 01:31:34 -300.144760 1.523942
BFGS: 194 01:31:34 -300.144760 1.523943
BFGS: 195 01:31:34 -300.144760 1.523933
BFGS: 196 01:31:34 -300.144758 1.523939
BFGS: 197 01:31:34 -300.144760 1.523942
BFGS: 198 01:31:34 -300.144762 1.523944
BFGS: 199 01:31:35 -300.144758 1.523937
BFGS: 200 01:31:35 -300.144757 1.523938
BFGS: 201 01:31:35 -300.144760 1.523945
BFGS: 202 01:31:35 -300.144760 1.523943
BFGS: 203 01:31:35 -300.144763 1.523931
BFGS: 204 01:31:35 -300.144759 1.523938
BFGS: 205 01:31:35 -300.144760 1.523945
BFGS: 206 01:31:35 -300.144760 1.523943
BFGS: 207 01:31:35 -300.144762 1.523932
BFGS: 208 01:31:35 -300.144758 1.523938
BFGS: 209 01:31:36 -300.144758 1.523943
BFGS: 210 01:31:36 -300.144760 1.523942
BFGS: 211 01:31:36 -300.144759 1.523935
BFGS: 212 01:31:36 -300.144757 1.523936
BFGS: 213 01:31:36 -300.144760 1.523949
BFGS: 214 01:31:36 -300.144760 1.523944
BFGS: 215 01:31:36 -300.144757 1.523929
BFGS: 216 01:31:36 -300.144757 1.523938
BFGS: 217 01:31:36 -300.144759 1.523948
BFGS: 218 01:31:36 -300.144760 1.523944
BFGS: 219 01:31:36 -300.144763 1.523926
BFGS: 220 01:31:37 -300.144758 1.523938
BFGS: 221 01:31:37 -300.144760 1.523948
BFGS: 222 01:31:37 -300.144760 1.523944
BFGS: 223 01:31:37 -300.144763 1.523919
BFGS: 224 01:31:37 -300.144757 1.523937
BFGS: 225 01:31:37 -300.144760 1.523946
BFGS: 226 01:31:37 -300.144760 1.523944
BFGS: 227 01:31:37 -300.144758 1.523935
BFGS: 228 01:31:37 -300.144758 1.523937
BFGS: 229 01:31:37 -300.144759 1.523956
BFGS: 230 01:31:37 -300.144759 1.523944
BFGS: 231 01:31:38 -300.144757 1.523932
BFGS: 232 01:31:38 -300.144758 1.523937
BFGS: 233 01:31:38 -300.144758 1.523944
BFGS: 234 01:31:38 -300.144760 1.523942
BFGS: 235 01:31:38 -300.144760 1.523921
BFGS: 236 01:31:38 -300.144757 1.523938
BFGS: 237 01:31:38 -300.144759 1.523944
BFGS: 238 01:31:38 -300.144759 1.523944
BFGS: 239 01:31:38 -300.144761 1.523914
BFGS: 240 01:31:38 -300.144758 1.523935
BFGS: 241 01:31:39 -300.144760 1.523943
BFGS: 242 01:31:39 -300.144760 1.523944
BFGS: 243 01:31:39 -300.144758 1.523901
BFGS: 244 01:31:39 -300.144757 1.523936
BFGS: 245 01:31:39 -300.144759 1.523942
BFGS: 246 01:31:39 -300.144759 1.523935
BFGS: 247 01:31:39 -300.144760 1.523936
BFGS: 248 01:31:39 -300.144760 1.523940
BFGS: 249 01:31:39 -300.144760 1.523943
BFGS: 250 01:31:39 -300.144758 1.523938
BFGS: 251 01:31:39 -300.144760 1.523935
BFGS: 252 01:31:40 -300.144760 1.523942
BFGS: 253 01:31:40 -300.144759 1.523938
BFGS: 254 01:31:40 -300.144758 1.523937
BFGS: 255 01:31:40 -300.144759 1.523945
BFGS: 256 01:31:40 -300.144758 1.523942
BFGS: 257 01:31:40 -300.144759 1.523937
BFGS: 258 01:31:40 -300.144758 1.523937
BFGS: 259 01:31:40 -300.144760 1.523941
BFGS: 260 01:31:40 -300.144757 1.523939
BFGS: 261 01:31:40 -300.144760 1.523934
BFGS: 262 01:31:40 -300.144760 1.523939
BFGS: 263 01:31:41 -300.144760 1.523942
BFGS: 264 01:31:41 -300.144759 1.523942
BFGS: 265 01:31:41 -300.144760 1.523936
BFGS: 266 01:31:41 -300.144760 1.523939
BFGS: 267 01:31:41 -300.144758 1.523939
BFGS: 268 01:31:41 -300.144762 1.523938
BFGS: 269 01:31:41 -300.144760 1.523938
BFGS: 270 01:31:41 -300.144760 1.523938
BFGS: 271 01:31:41 -300.144762 1.523939
BFGS: 272 01:31:41 -300.144760 1.523943
BFGS: 273 01:31:42 -300.144761 1.523932
BFGS: 274 01:31:42 -300.144759 1.523936
BFGS: 275 01:31:42 -300.144761 1.523940
BFGS: 276 01:31:42 -300.144760 1.523942
BFGS: 277 01:31:42 -300.144758 1.523934
BFGS: 278 01:31:42 -300.144760 1.523936
BFGS: 279 01:31:42 -300.144760 1.523938
BFGS: 280 01:31:42 -300.144759 1.523944
BFGS: 281 01:31:42 -300.144760 1.523928
BFGS: 282 01:31:42 -300.144758 1.523937
BFGS: 283 01:31:42 -300.144760 1.523939
BFGS: 284 01:31:43 -300.144758 1.523941
BFGS: 285 01:31:43 -300.144760 1.523936
BFGS: 286 01:31:43 -300.144760 1.523937
BFGS: 287 01:31:43 -300.144760 1.523942
BFGS: 288 01:31:43 -300.144758 1.523935
BFGS: 289 01:31:43 -300.144757 1.523938
BFGS: 290 01:31:43 -300.144760 1.523941
BFGS: 291 01:31:43 -300.144759 1.523942
BFGS: 292 01:31:43 -300.144760 1.523937
BFGS: 293 01:31:43 -300.144758 1.523939
BFGS: 294 01:31:44 -300.144758 1.523942
BFGS: 295 01:31:44 -300.144760 1.523942
BFGS: 296 01:31:44 -300.144760 1.523935
BFGS: 297 01:31:44 -300.144759 1.523937
BFGS: 298 01:31:44 -300.144763 1.523939
BFGS: 299 01:31:44 -300.144760 1.523943
BFGS: 300 01:31:44 -300.144758 1.523933
Step Time Energy fmax
BFGS: 0 01:31:44 -296.215487 4.380587
BFGS: 1 01:31:44 -296.706820 4.680179
BFGS: 2 01:31:44 -298.228806 3.264275
BFGS: 3 01:31:44 -297.496076 12.081929
BFGS: 4 01:31:45 -298.456066 1.900280
BFGS: 5 01:31:45 -298.524063 1.099195
BFGS: 6 01:31:45 -298.572012 1.046874
BFGS: 7 01:31:45 -298.588919 0.945032
BFGS: 8 01:31:45 -298.688340 1.306853
BFGS: 9 01:31:45 -298.727618 1.355435
BFGS: 10 01:31:45 -299.184437 1.913912
BFGS: 11 01:31:45 -299.557319 2.127112
BFGS: 12 01:31:45 -299.376026 4.619112
BFGS: 13 01:31:45 -299.651661 1.840922
BFGS: 14 01:31:45 -299.701182 1.628813
BFGS: 15 01:31:46 -299.954436 1.124379
BFGS: 16 01:31:46 -300.073091 1.327568
BFGS: 17 01:31:46 -300.177672 1.365167
BFGS: 18 01:31:46 -300.257613 1.283332
BFGS: 19 01:31:46 -300.396064 1.016402
BFGS: 20 01:31:46 -300.457326 0.941718
BFGS: 21 01:31:46 -300.519428 0.713806
BFGS: 22 01:31:46 -300.548787 0.630856
BFGS: 23 01:31:46 -300.575412 0.464794
BFGS: 24 01:31:46 -300.591297 0.500197
BFGS: 25 01:31:46 -300.606490 0.420615
BFGS: 26 01:31:47 -300.615743 0.237349
BFGS: 27 01:31:47 -300.620138 0.144767
BFGS: 28 01:31:47 -300.621528 0.077906
BFGS: 29 01:31:47 -300.622067 0.079520
BFGS: 30 01:31:47 -300.622792 0.100413
BFGS: 31 01:31:47 -300.623731 0.101980
BFGS: 32 01:31:47 -300.624456 0.070091
BFGS: 33 01:31:47 -300.624754 0.041119
Step Time Energy fmax
BFGS: 0 01:31:47 -296.824362 4.565970
BFGS: 1 01:31:47 -297.288322 4.764989
BFGS: 2 01:31:48 -298.590041 3.841404
BFGS: 3 01:31:48 -298.893796 5.011069
BFGS: 4 01:31:48 -299.116334 2.032206
BFGS: 5 01:31:48 -299.277380 2.100055
BFGS: 6 01:31:48 -299.772621 1.874557
BFGS: 7 01:31:48 -299.944742 1.552533
BFGS: 8 01:31:48 -300.010273 1.106045
BFGS: 9 01:31:48 -300.158797 1.377582
BFGS: 10 01:31:48 -300.419251 1.385714
BFGS: 11 01:31:48 -300.477822 1.413484
BFGS: 12 01:31:48 -300.540778 0.543349
BFGS: 13 01:31:49 -300.562026 0.594800
BFGS: 14 01:31:49 -300.576108 0.549396
BFGS: 15 01:31:49 -300.603033 0.285665
BFGS: 16 01:31:49 -300.609886 0.256111
BFGS: 17 01:31:49 -300.612977 0.190561
BFGS: 18 01:31:49 -300.616835 0.177414
BFGS: 19 01:31:49 -300.619531 0.173575
BFGS: 20 01:31:49 -300.622205 0.131203
BFGS: 21 01:31:49 -300.623534 0.077089
BFGS: 22 01:31:49 -300.623985 0.061566
BFGS: 23 01:31:49 -300.624224 0.042546
product2_energies = []
for config in product2_configs:
config.calc = calc
config.pbc = True
opt = BFGS(config)
opt.run(fmax=0.05, steps=optimization_steps)
product2_energies.append(config.get_potential_energy())
Step Time Energy fmax
BFGS: 0 01:31:50 -295.155309 1.591834
BFGS: 1 01:31:50 -295.258760 1.439081
BFGS: 2 01:31:50 -295.439034 2.356720
BFGS: 3 01:31:50 -295.529271 0.448740
BFGS: 4 01:31:50 -295.544326 0.589651
BFGS: 5 01:31:50 -295.565361 0.590105
BFGS: 6 01:31:50 -295.577494 0.357407
BFGS: 7 01:31:50 -295.583081 0.240330
BFGS: 8 01:31:50 -295.587769 0.300214
BFGS: 9 01:31:50 -295.592387 0.284207
BFGS: 10 01:31:51 -295.596300 0.192671
BFGS: 11 01:31:51 -295.597915 0.111315
BFGS: 12 01:31:51 -295.598384 0.121356
BFGS: 13 01:31:51 -295.598959 0.147979
BFGS: 14 01:31:51 -295.600347 0.203615
BFGS: 15 01:31:51 -295.604307 0.314101
BFGS: 16 01:31:51 -295.623905 0.504865
BFGS: 17 01:31:51 -295.578238 1.183418
BFGS: 18 01:31:51 -295.733523 0.605549
BFGS: 19 01:31:51 -295.804239 0.494732
BFGS: 20 01:31:51 -295.830363 0.436233
BFGS: 21 01:31:52 -295.840019 0.364071
BFGS: 22 01:31:52 -295.864007 0.293747
BFGS: 23 01:31:52 -295.866822 0.195945
BFGS: 24 01:31:52 -295.869273 0.189893
BFGS: 25 01:31:52 -295.872782 0.212210
BFGS: 26 01:31:52 -295.877289 0.243029
BFGS: 27 01:31:52 -295.882350 0.255880
BFGS: 28 01:31:52 -295.885538 0.251798
BFGS: 29 01:31:52 -295.890616 0.275017
BFGS: 30 01:31:52 -295.899272 0.320898
BFGS: 31 01:31:53 -295.911284 0.422875
BFGS: 32 01:31:53 -295.923759 0.514025
BFGS: 33 01:31:53 -295.938356 0.450089
BFGS: 34 01:31:53 -295.949453 0.262102
BFGS: 35 01:31:53 -295.955692 0.209489
BFGS: 36 01:31:53 -295.961221 0.140192
BFGS: 37 01:31:53 -295.964235 0.085851
BFGS: 38 01:31:53 -295.965817 0.071566
BFGS: 39 01:31:53 -295.966497 0.057376
BFGS: 40 01:31:53 -295.966968 0.045737
Step Time Energy fmax
BFGS: 0 01:31:53 -295.332587 1.255760
BFGS: 1 01:31:54 -295.408644 1.149125
BFGS: 2 01:31:54 -295.618223 1.403664
BFGS: 3 01:31:54 -295.655907 0.567781
BFGS: 4 01:31:54 -295.666300 0.496992
BFGS: 5 01:31:54 -295.702354 0.483216
BFGS: 6 01:31:54 -295.708680 0.481220
BFGS: 7 01:31:54 -295.777245 0.627043
BFGS: 8 01:31:54 -295.797694 0.707021
BFGS: 9 01:31:54 -295.815732 0.715349
BFGS: 10 01:31:54 -295.856643 0.685951
BFGS: 11 01:31:54 -295.878896 0.473621
BFGS: 12 01:31:55 -295.891363 0.368675
BFGS: 13 01:31:55 -295.898228 0.271475
BFGS: 14 01:31:55 -295.902607 0.303874
BFGS: 15 01:31:55 -295.911106 0.330323
BFGS: 16 01:31:55 -295.921766 0.316656
BFGS: 17 01:31:55 -295.930191 0.332592
BFGS: 18 01:31:55 -295.936420 0.312420
BFGS: 19 01:31:55 -295.943023 0.278680
BFGS: 20 01:31:55 -295.948895 0.336404
BFGS: 21 01:31:55 -295.956852 0.309522
BFGS: 22 01:31:56 -295.962782 0.172735
BFGS: 23 01:31:56 -295.965019 0.077818
BFGS: 24 01:31:56 -295.965882 0.072223
BFGS: 25 01:31:56 -295.966482 0.065271
BFGS: 26 01:31:56 -295.967169 0.054267
BFGS: 27 01:31:56 -295.967767 0.039766
Step Time Energy fmax
BFGS: 0 01:31:56 -295.097341 1.782435
BFGS: 1 01:31:56 -295.216711 1.604068
BFGS: 2 01:31:56 -295.378316 2.799414
BFGS: 3 01:31:56 -295.497788 0.491264
BFGS: 4 01:31:56 -295.516791 0.604478
BFGS: 5 01:31:57 -295.535925 0.675572
BFGS: 6 01:31:57 -295.554892 0.491942
BFGS: 7 01:31:57 -295.562748 0.204371
BFGS: 8 01:31:57 -295.567343 0.268352
BFGS: 9 01:31:57 -295.573256 0.298336
BFGS: 10 01:31:57 -295.577163 0.230539
BFGS: 11 01:31:57 -295.579543 0.106882
BFGS: 12 01:31:57 -295.579934 0.024418
Step Time Energy fmax
BFGS: 0 01:31:57 -295.108359 1.735593
BFGS: 1 01:31:57 -295.223932 1.563851
BFGS: 2 01:31:57 -295.389776 2.705597
BFGS: 3 01:31:58 -295.502939 0.461769
BFGS: 4 01:31:58 -295.521097 0.602211
BFGS: 5 01:31:58 -295.540569 0.661406
BFGS: 6 01:31:58 -295.557726 0.466712
BFGS: 7 01:31:58 -295.564872 0.198601
BFGS: 8 01:31:58 -295.569395 0.275506
BFGS: 9 01:31:58 -295.574654 0.294867
BFGS: 10 01:31:58 -295.578512 0.218271
BFGS: 11 01:31:58 -295.580599 0.096024
BFGS: 12 01:31:58 -295.580921 0.020730
Step Time Energy fmax
BFGS: 0 01:31:58 -295.522918 0.967376
BFGS: 1 01:31:59 -295.581909 0.907977
BFGS: 2 01:31:59 -295.788887 0.741848
BFGS: 3 01:31:59 -295.809197 0.515853
BFGS: 4 01:31:59 -295.818971 0.527982
BFGS: 5 01:31:59 -295.871857 0.543150
BFGS: 6 01:31:59 -295.883133 0.564384
BFGS: 7 01:31:59 -295.923855 0.406568
BFGS: 8 01:31:59 -295.934137 0.328201
BFGS: 9 01:31:59 -295.941400 0.314427
BFGS: 10 01:31:59 -295.945979 0.287705
BFGS: 11 01:32:00 -295.951105 0.245584
BFGS: 12 01:32:00 -295.956851 0.184497
BFGS: 13 01:32:00 -295.960546 0.159068
BFGS: 14 01:32:00 -295.962458 0.144242
BFGS: 15 01:32:00 -295.963789 0.113683
BFGS: 16 01:32:00 -295.965274 0.087627
BFGS: 17 01:32:00 -295.966847 0.048242
Step Time Energy fmax
BFGS: 0 01:32:00 -295.348400 1.223827
BFGS: 1 01:32:00 -295.421812 1.119666
BFGS: 2 01:32:00 -295.629197 1.283771
BFGS: 3 01:32:00 -295.661584 0.568349
BFGS: 4 01:32:01 -295.671787 0.477297
BFGS: 5 01:32:01 -295.709413 0.512075
BFGS: 6 01:32:01 -295.716116 0.501718
BFGS: 7 01:32:01 -295.793082 0.524813
BFGS: 8 01:32:01 -295.820774 0.721947
BFGS: 9 01:32:01 -295.835704 0.708371
BFGS: 10 01:32:01 -295.873291 0.616500
BFGS: 11 01:32:01 -295.907943 0.341202
BFGS: 12 01:32:01 -295.913970 0.306611
BFGS: 13 01:32:01 -295.918731 0.328498
BFGS: 14 01:32:02 -295.923197 0.327364
BFGS: 15 01:32:02 -295.928241 0.270822
BFGS: 16 01:32:02 -295.932307 0.163557
BFGS: 17 01:32:02 -295.934262 0.074533
BFGS: 18 01:32:02 -295.935089 0.053826
BFGS: 19 01:32:02 -295.935424 0.042816
Step Time Energy fmax
BFGS: 0 01:32:02 -295.652243 0.715561
BFGS: 1 01:32:02 -295.703428 0.676171
BFGS: 2 01:32:02 -295.888228 0.446464
BFGS: 3 01:32:02 -295.904183 0.479435
BFGS: 4 01:32:02 -295.909528 0.467240
BFGS: 5 01:32:03 -295.955187 0.361595
BFGS: 6 01:32:03 -295.958009 0.252978
BFGS: 7 01:32:03 -295.962288 0.143260
BFGS: 8 01:32:03 -295.964741 0.116442
BFGS: 9 01:32:03 -295.965541 0.112248
BFGS: 10 01:32:03 -295.966071 0.107144
BFGS: 11 01:32:03 -295.966686 0.090873
BFGS: 12 01:32:03 -295.967286 0.061668
BFGS: 13 01:32:03 -295.967691 0.044436
Step Time Energy fmax
BFGS: 0 01:32:03 -295.435322 1.060839
BFGS: 1 01:32:03 -295.501630 0.978913
BFGS: 2 01:32:04 -295.710434 0.987578
BFGS: 3 01:32:04 -295.733964 0.524302
BFGS: 4 01:32:04 -295.743956 0.470662
BFGS: 5 01:32:04 -295.784653 0.527340
BFGS: 6 01:32:04 -295.792494 0.490646
BFGS: 7 01:32:04 -295.825210 0.383440
BFGS: 8 01:32:04 -295.835771 0.226049
BFGS: 9 01:32:04 -295.839127 0.214700
BFGS: 10 01:32:04 -295.842731 0.189779
BFGS: 11 01:32:04 -295.845139 0.167632
BFGS: 12 01:32:04 -295.848849 0.134800
BFGS: 13 01:32:05 -295.850572 0.123129
BFGS: 14 01:32:05 -295.851481 0.120393
BFGS: 15 01:32:05 -295.852499 0.121291
BFGS: 16 01:32:05 -295.854490 0.129350
BFGS: 17 01:32:05 -295.857591 0.151742
BFGS: 18 01:32:05 -295.861182 0.187358
BFGS: 19 01:32:05 -295.864530 0.224223
BFGS: 20 01:32:05 -295.868641 0.267976
BFGS: 21 01:32:05 -295.876484 0.323002
BFGS: 22 01:32:05 -295.885206 0.316760
BFGS: 23 01:32:06 -295.900224 0.290051
BFGS: 24 01:32:06 -295.920871 0.238164
BFGS: 25 01:32:06 -295.925558 0.139352
BFGS: 26 01:32:06 -295.928187 0.133964
BFGS: 27 01:32:06 -295.931672 0.099827
BFGS: 28 01:32:06 -295.934457 0.076507
BFGS: 29 01:32:06 -295.935736 0.074324
BFGS: 30 01:32:06 -295.936101 0.053020
BFGS: 31 01:32:06 -295.936264 0.037413
Step Time Energy fmax
BFGS: 0 01:32:07 -295.166168 1.561832
BFGS: 1 01:32:07 -295.266985 1.412388
BFGS: 2 01:32:07 -295.451592 2.250716
BFGS: 3 01:32:07 -295.534876 0.462729
BFGS: 4 01:32:07 -295.549095 0.583469
BFGS: 5 01:32:07 -295.570697 0.562009
BFGS: 6 01:32:07 -295.581684 0.322830
BFGS: 7 01:32:07 -295.587025 0.254277
BFGS: 8 01:32:07 -295.591831 0.306472
BFGS: 9 01:32:07 -295.596591 0.281626
BFGS: 10 01:32:07 -295.600573 0.192768
BFGS: 11 01:32:08 -295.602209 0.131609
BFGS: 12 01:32:08 -295.602838 0.151742
BFGS: 13 01:32:08 -295.603906 0.196932
BFGS: 14 01:32:08 -295.606646 0.289391
BFGS: 15 01:32:08 -295.617544 0.507379
BFGS: 16 01:32:08 -295.644781 0.692380
BFGS: 17 01:32:08 -295.679024 0.720684
BFGS: 18 01:32:08 -295.636866 1.190312
BFGS: 19 01:32:08 -295.687058 0.831978
BFGS: 20 01:32:08 -295.691005 0.828642
BFGS: 21 01:32:09 -295.702548 0.899853
BFGS: 22 01:32:09 -295.705701 0.914360
BFGS: 23 01:32:09 -295.707155 0.940966
BFGS: 24 01:32:09 -295.707783 0.942177
BFGS: 25 01:32:09 -295.708658 0.923911
BFGS: 26 01:32:09 -295.709319 0.892555
BFGS: 27 01:32:09 -295.709815 0.860311
BFGS: 28 01:32:09 -295.710269 0.838575
BFGS: 29 01:32:09 -295.711060 0.817421
BFGS: 30 01:32:09 -295.712654 0.790801
BFGS: 31 01:32:09 -295.715952 0.752234
BFGS: 32 01:32:10 -295.722834 0.690720
BFGS: 33 01:32:10 -295.729021 0.881021
BFGS: 34 01:32:10 -295.743543 0.718566
BFGS: 35 01:32:10 -295.778471 0.743222
BFGS: 36 01:32:10 -295.813275 0.637359
BFGS: 37 01:32:10 -295.839148 0.663762
BFGS: 38 01:32:10 -295.860641 0.545400
BFGS: 39 01:32:10 -295.876703 0.398484
BFGS: 40 01:32:10 -295.880281 0.378974
BFGS: 41 01:32:10 -295.887594 0.393526
BFGS: 42 01:32:10 -295.891317 0.411391
BFGS: 43 01:32:11 -295.892301 0.420986
BFGS: 44 01:32:11 -295.892687 0.426738
BFGS: 45 01:32:11 -295.893153 0.430283
BFGS: 46 01:32:11 -295.893451 0.423258
BFGS: 47 01:32:11 -295.893571 0.415868
BFGS: 48 01:32:11 -295.893617 0.415149
BFGS: 49 01:32:11 -295.893656 0.415893
BFGS: 50 01:32:11 -295.893691 0.417507
BFGS: 51 01:32:11 -295.893723 0.419045
BFGS: 52 01:32:11 -295.893742 0.419468
BFGS: 53 01:32:12 -295.893757 0.418779
BFGS: 54 01:32:12 -295.893765 0.417405
BFGS: 55 01:32:12 -295.893772 0.415870
BFGS: 56 01:32:12 -295.893778 0.414638
BFGS: 57 01:32:12 -295.893783 0.413770
BFGS: 58 01:32:12 -295.893787 0.413592
BFGS: 59 01:32:12 -295.893792 0.413966
BFGS: 60 01:32:12 -295.893798 0.414374
BFGS: 61 01:32:12 -295.893797 0.414464
BFGS: 62 01:32:12 -295.893800 0.413956
BFGS: 63 01:32:12 -295.893801 0.412783
BFGS: 64 01:32:13 -295.893805 0.411644
BFGS: 65 01:32:13 -295.893805 0.410805
BFGS: 66 01:32:13 -295.893805 0.410140
BFGS: 67 01:32:13 -295.893805 0.409700
BFGS: 68 01:32:13 -295.893808 0.409589
BFGS: 69 01:32:13 -295.893809 0.409821
BFGS: 70 01:32:13 -295.893806 0.410120
BFGS: 71 01:32:13 -295.893807 0.410344
BFGS: 72 01:32:13 -295.893808 0.410490
BFGS: 73 01:32:13 -295.893808 0.410504
BFGS: 74 01:32:13 -295.893808 0.410379
BFGS: 75 01:32:14 -295.893807 0.410213
BFGS: 76 01:32:14 -295.893808 0.410091
BFGS: 77 01:32:14 -295.893808 0.410013
BFGS: 78 01:32:14 -295.893808 0.409982
BFGS: 79 01:32:14 -295.893807 0.409980
BFGS: 80 01:32:14 -295.893808 0.410036
BFGS: 81 01:32:14 -295.893808 0.410080
BFGS: 82 01:32:14 -295.893809 0.410118
BFGS: 83 01:32:14 -295.893807 0.410142
BFGS: 84 01:32:14 -295.893807 0.410137
BFGS: 85 01:32:15 -295.893809 0.410127
BFGS: 86 01:32:15 -295.893808 0.410095
BFGS: 87 01:32:15 -295.893808 0.410079
BFGS: 88 01:32:15 -295.893808 0.410065
BFGS: 89 01:32:15 -295.893808 0.410070
BFGS: 90 01:32:15 -295.893807 0.410076
BFGS: 91 01:32:15 -295.893809 0.410084
BFGS: 92 01:32:15 -295.893808 0.410094
BFGS: 93 01:32:15 -295.893808 0.410093
BFGS: 94 01:32:15 -295.893808 0.410107
BFGS: 95 01:32:15 -295.893808 0.410108
BFGS: 96 01:32:16 -295.893809 0.410096
BFGS: 97 01:32:16 -295.893808 0.410089
BFGS: 98 01:32:16 -295.893807 0.410101
BFGS: 99 01:32:16 -295.893807 0.410099
BFGS: 100 01:32:16 -295.893808 0.410102
BFGS: 101 01:32:16 -295.893808 0.410097
BFGS: 102 01:32:16 -295.893808 0.410095
BFGS: 103 01:32:16 -295.893808 0.410099
BFGS: 104 01:32:16 -295.893808 0.410105
BFGS: 105 01:32:16 -295.893808 0.410102
BFGS: 106 01:32:17 -295.893808 0.410098
BFGS: 107 01:32:17 -295.893809 0.410103
BFGS: 108 01:32:17 -295.893809 0.410102
BFGS: 109 01:32:17 -295.893808 0.410098
BFGS: 110 01:32:17 -295.893807 0.410095
BFGS: 111 01:32:17 -295.893809 0.410096
BFGS: 112 01:32:17 -295.893805 0.410104
BFGS: 113 01:32:17 -295.893808 0.410098
BFGS: 114 01:32:17 -295.893808 0.410095
BFGS: 115 01:32:17 -295.893807 0.410107
BFGS: 116 01:32:17 -295.893808 0.410100
BFGS: 117 01:32:18 -295.893809 0.410093
BFGS: 118 01:32:18 -295.893808 0.410095
BFGS: 119 01:32:18 -295.893806 0.410105
BFGS: 120 01:32:18 -295.893809 0.410095
BFGS: 121 01:32:18 -295.893808 0.410101
BFGS: 122 01:32:18 -295.893808 0.410093
BFGS: 123 01:32:18 -295.893808 0.410101
BFGS: 124 01:32:18 -295.893807 0.410105
BFGS: 125 01:32:18 -295.893809 0.410098
BFGS: 126 01:32:18 -295.893807 0.410097
BFGS: 127 01:32:18 -295.893806 0.410146
BFGS: 128 01:32:19 -295.893805 0.410105
BFGS: 129 01:32:19 -295.893808 0.410099
BFGS: 130 01:32:19 -295.893808 0.410094
BFGS: 131 01:32:19 -295.893808 0.410104
BFGS: 132 01:32:19 -295.893809 0.410100
BFGS: 133 01:32:19 -295.893808 0.410097
BFGS: 134 01:32:19 -295.893808 0.410097
BFGS: 135 01:32:19 -295.893807 0.410101
BFGS: 136 01:32:19 -295.893808 0.410094
BFGS: 137 01:32:19 -295.893808 0.410095
BFGS: 138 01:32:20 -295.893808 0.410094
BFGS: 139 01:32:20 -295.893809 0.410102
BFGS: 140 01:32:20 -295.893808 0.410094
BFGS: 141 01:32:20 -295.893809 0.410095
BFGS: 142 01:32:20 -295.893808 0.410094
BFGS: 143 01:32:20 -295.893809 0.410099
BFGS: 144 01:32:20 -295.893807 0.410101
BFGS: 145 01:32:20 -295.893807 0.410100
BFGS: 146 01:32:20 -295.893808 0.410096
BFGS: 147 01:32:20 -295.893806 0.410102
BFGS: 148 01:32:20 -295.893807 0.410102
BFGS: 149 01:32:21 -295.893807 0.410101
BFGS: 150 01:32:21 -295.893808 0.410099
BFGS: 151 01:32:21 -295.893807 0.410102
BFGS: 152 01:32:21 -295.893805 0.410094
BFGS: 153 01:32:21 -295.893809 0.410096
BFGS: 154 01:32:21 -295.893808 0.410096
BFGS: 155 01:32:21 -295.893806 0.410097
BFGS: 156 01:32:21 -295.893808 0.410102
BFGS: 157 01:32:21 -295.893805 0.410095
BFGS: 158 01:32:21 -295.893808 0.410098
BFGS: 159 01:32:21 -295.893806 0.410101
BFGS: 160 01:32:22 -295.893808 0.410091
BFGS: 161 01:32:22 -295.893810 0.410093
BFGS: 162 01:32:22 -295.893807 0.410103
BFGS: 163 01:32:22 -295.893808 0.410100
BFGS: 164 01:32:22 -295.893808 0.410096
BFGS: 165 01:32:22 -295.893808 0.410094
BFGS: 166 01:32:22 -295.893809 0.410096
BFGS: 167 01:32:22 -295.893805 0.410105
BFGS: 168 01:32:22 -295.893808 0.410104
BFGS: 169 01:32:22 -295.893806 0.410095
BFGS: 170 01:32:22 -295.893808 0.410096
BFGS: 171 01:32:23 -295.893806 0.410104
BFGS: 172 01:32:23 -295.893808 0.410095
BFGS: 173 01:32:23 -295.893809 0.410096
BFGS: 174 01:32:23 -295.893809 0.410096
BFGS: 175 01:32:23 -295.893807 0.410105
BFGS: 176 01:32:23 -295.893808 0.410098
BFGS: 177 01:32:23 -295.893808 0.410097
BFGS: 178 01:32:23 -295.893808 0.410097
BFGS: 179 01:32:23 -295.893806 0.410103
BFGS: 180 01:32:23 -295.893807 0.410102
BFGS: 181 01:32:24 -295.893808 0.410093
BFGS: 182 01:32:24 -295.893808 0.410096
BFGS: 183 01:32:24 -295.893807 0.410102
BFGS: 184 01:32:24 -295.893809 0.410096
BFGS: 185 01:32:24 -295.893808 0.410094
BFGS: 186 01:32:24 -295.893809 0.410094
BFGS: 187 01:32:24 -295.893805 0.410101
BFGS: 188 01:32:24 -295.893808 0.410093
BFGS: 189 01:32:24 -295.893808 0.410106
BFGS: 190 01:32:24 -295.893808 0.410103
BFGS: 191 01:32:24 -295.893809 0.410097
BFGS: 192 01:32:25 -295.893805 0.410095
BFGS: 193 01:32:25 -295.893807 0.410102
BFGS: 194 01:32:25 -295.893808 0.410099
BFGS: 195 01:32:25 -295.893808 0.410081
BFGS: 196 01:32:25 -295.893806 0.410092
BFGS: 197 01:32:25 -295.893808 0.410102
BFGS: 198 01:32:25 -295.893808 0.410101
BFGS: 199 01:32:25 -295.893809 0.410094
BFGS: 200 01:32:25 -295.893806 0.410095
BFGS: 201 01:32:25 -295.893808 0.410093
BFGS: 202 01:32:25 -295.893808 0.410095
BFGS: 203 01:32:26 -295.893808 0.410094
BFGS: 204 01:32:26 -295.893809 0.410105
BFGS: 205 01:32:26 -295.893808 0.410100
BFGS: 206 01:32:26 -295.893809 0.410095
BFGS: 207 01:32:26 -295.893807 0.410099
BFGS: 208 01:32:26 -295.893807 0.410097
BFGS: 209 01:32:26 -295.893807 0.410098
BFGS: 210 01:32:26 -295.893808 0.410103
BFGS: 211 01:32:26 -295.893808 0.410099
BFGS: 212 01:32:26 -295.893808 0.410097
BFGS: 213 01:32:27 -295.893808 0.410097
BFGS: 214 01:32:27 -295.893808 0.410104
BFGS: 215 01:32:27 -295.893808 0.410103
BFGS: 216 01:32:27 -295.893808 0.410094
BFGS: 217 01:32:27 -295.893805 0.410096
BFGS: 218 01:32:27 -295.893806 0.410103
BFGS: 219 01:32:27 -295.893809 0.410096
BFGS: 220 01:32:27 -295.893807 0.410100
BFGS: 221 01:32:27 -295.893807 0.410097
BFGS: 222 01:32:27 -295.893809 0.410101
BFGS: 223 01:32:27 -295.893807 0.410105
BFGS: 224 01:32:28 -295.893807 0.410094
BFGS: 225 01:32:28 -295.893809 0.410097
BFGS: 226 01:32:28 -295.893809 0.410103
BFGS: 227 01:32:28 -295.893808 0.410100
BFGS: 228 01:32:28 -295.893807 0.410095
BFGS: 229 01:32:28 -295.893808 0.410096
BFGS: 230 01:32:28 -295.893808 0.410102
BFGS: 231 01:32:28 -295.893809 0.410096
BFGS: 232 01:32:28 -295.893808 0.410093
BFGS: 233 01:32:28 -295.893805 0.410098
BFGS: 234 01:32:28 -295.893808 0.410105
BFGS: 235 01:32:29 -295.893806 0.410104
BFGS: 236 01:32:29 -295.893807 0.410097
BFGS: 237 01:32:29 -295.893808 0.410096
BFGS: 238 01:32:29 -295.893808 0.410103
BFGS: 239 01:32:29 -295.893809 0.410093
BFGS: 240 01:32:29 -295.893808 0.410097
BFGS: 241 01:32:29 -295.893808 0.410102
BFGS: 242 01:32:29 -295.893810 0.410095
BFGS: 243 01:32:29 -295.893808 0.410096
BFGS: 244 01:32:29 -295.893808 0.410094
BFGS: 245 01:32:30 -295.893808 0.410105
BFGS: 246 01:32:30 -295.893808 0.410103
BFGS: 247 01:32:30 -295.893807 0.410093
BFGS: 248 01:32:30 -295.893808 0.410096
BFGS: 249 01:32:30 -295.893804 0.410106
BFGS: 250 01:32:30 -295.893808 0.410100
BFGS: 251 01:32:30 -295.893808 0.410093
BFGS: 252 01:32:30 -295.893808 0.410094
BFGS: 253 01:32:30 -295.893808 0.410104
BFGS: 254 01:32:30 -295.893810 0.410094
BFGS: 255 01:32:30 -295.893808 0.410098
BFGS: 256 01:32:31 -295.893807 0.410104
BFGS: 257 01:32:31 -295.893807 0.410105
BFGS: 258 01:32:31 -295.893806 0.410101
BFGS: 259 01:32:31 -295.893807 0.410090
BFGS: 260 01:32:31 -295.893809 0.410094
BFGS: 261 01:32:31 -295.893807 0.410100
BFGS: 262 01:32:31 -295.893807 0.410096
BFGS: 263 01:32:31 -295.893809 0.410094
BFGS: 264 01:32:31 -295.893807 0.410106
BFGS: 265 01:32:31 -295.893808 0.410103
BFGS: 266 01:32:31 -295.893805 0.410081
BFGS: 267 01:32:32 -295.893808 0.410101
BFGS: 268 01:32:32 -295.893809 0.410100
BFGS: 269 01:32:32 -295.893809 0.410095
BFGS: 270 01:32:32 -295.893809 0.410093
BFGS: 271 01:32:32 -295.893808 0.410102
BFGS: 272 01:32:32 -295.893808 0.410105
BFGS: 273 01:32:32 -295.893809 0.410103
BFGS: 274 01:32:32 -295.893808 0.410106
BFGS: 275 01:32:32 -295.893809 0.410095
BFGS: 276 01:32:32 -295.893806 0.410106
BFGS: 277 01:32:33 -295.893809 0.410096
BFGS: 278 01:32:33 -295.893808 0.410099
BFGS: 279 01:32:33 -295.893808 0.410095
BFGS: 280 01:32:33 -295.893805 0.410104
BFGS: 281 01:32:33 -295.893808 0.410102
BFGS: 282 01:32:33 -295.893808 0.410109
BFGS: 283 01:32:33 -295.893808 0.410095
BFGS: 284 01:32:33 -295.893809 0.410101
BFGS: 285 01:32:33 -295.893809 0.410100
BFGS: 286 01:32:34 -295.893809 0.410103
BFGS: 287 01:32:34 -295.893809 0.410094
BFGS: 288 01:32:34 -295.893809 0.410103
BFGS: 289 01:32:34 -295.893808 0.410107
BFGS: 290 01:32:34 -295.893809 0.410098
BFGS: 291 01:32:34 -295.893808 0.410093
BFGS: 292 01:32:34 -295.893807 0.410099
BFGS: 293 01:32:34 -295.893809 0.410097
BFGS: 294 01:32:34 -295.893809 0.410101
BFGS: 295 01:32:34 -295.893808 0.410104
BFGS: 296 01:32:34 -295.893806 0.410099
BFGS: 297 01:32:35 -295.893807 0.410104
BFGS: 298 01:32:35 -295.893809 0.410100
BFGS: 299 01:32:35 -295.893809 0.410095
BFGS: 300 01:32:35 -295.893808 0.410104
Step Time Energy fmax
BFGS: 0 01:32:35 -295.584604 0.727684
BFGS: 1 01:32:35 -295.639147 0.655208
BFGS: 2 01:32:35 -295.824711 0.430866
BFGS: 3 01:32:35 -295.838735 0.331724
BFGS: 4 01:32:35 -295.842339 0.324744
BFGS: 5 01:32:35 -295.861002 0.242659
BFGS: 6 01:32:35 -295.863136 0.217631
BFGS: 7 01:32:36 -295.868930 0.176530
BFGS: 8 01:32:36 -295.871108 0.194007
BFGS: 9 01:32:36 -295.872992 0.230330
BFGS: 10 01:32:36 -295.875414 0.266187
BFGS: 11 01:32:36 -295.881341 0.330098
BFGS: 12 01:32:36 -295.893959 0.542180
BFGS: 13 01:32:36 -295.898905 0.714886
BFGS: 14 01:32:36 -295.914839 0.485557
BFGS: 15 01:32:36 -295.928961 0.316949
BFGS: 16 01:32:36 -295.949137 0.429623
BFGS: 17 01:32:37 -295.955522 0.359901
BFGS: 18 01:32:37 -295.963034 0.157132
BFGS: 19 01:32:37 -295.965233 0.087110
BFGS: 20 01:32:37 -295.966237 0.067422
BFGS: 21 01:32:37 -295.966629 0.067777
BFGS: 22 01:32:37 -295.967144 0.054157
BFGS: 23 01:32:37 -295.967639 0.042890
Enumerate NEBs#
af = AutoFrameDissociation(
reaction=reaction,
reactant_system=reactant_configs[reactant_energies.index(min(reactant_energies))],
product1_systems=product1_configs,
product1_energies=product1_energies,
product2_systems=product2_configs,
product2_energies=product2_energies,
r_product1_max=2, # r1 in the above fig
r_product2_max=3, # r3 in the above fig
r_product2_min=1, # r2 in the above fig
)
import random
nframes = 10
random.seed(
42
) # set the seed to make the random generation deterministic for the tutorial!
frame_sets, mapping_idxs = af.get_neb_frames(
calc,
n_frames=nframes,
n_pdt1_sites=4, # = 5 in the above fig (step 1)
n_pdt2_sites=4, # = 5 in the above fig (step 2)
)
Step Time Energy fmax
BFGS: 0 01:32:37 -303.707046 0.873108
BFGS: 1 01:32:37 -303.728134 0.654395
BFGS: 2 01:32:37 -303.775022 0.589002
BFGS: 3 01:32:38 -303.803810 0.734094
BFGS: 4 01:32:38 -303.834585 0.914331
BFGS: 5 01:32:38 -303.858871 0.698506
BFGS: 6 01:32:38 -303.905863 0.327681
BFGS: 7 01:32:38 -303.909763 0.264034
BFGS: 8 01:32:38 -303.917666 0.145128
BFGS: 9 01:32:38 -303.919919 0.134268
BFGS: 10 01:32:38 -303.921417 0.113430
BFGS: 11 01:32:38 -303.922516 0.137679
BFGS: 12 01:32:38 -303.923707 0.127862
BFGS: 13 01:32:38 -303.924755 0.111927
BFGS: 14 01:32:39 -303.925620 0.109842
BFGS: 15 01:32:39 -303.926184 0.084217
BFGS: 16 01:32:39 -303.926615 0.086136
BFGS: 17 01:32:39 -303.927107 0.079851
BFGS: 18 01:32:39 -303.927869 0.133365
BFGS: 19 01:32:39 -303.928916 0.155106
BFGS: 20 01:32:39 -303.929860 0.111986
BFGS: 21 01:32:39 -303.930332 0.062207
BFGS: 22 01:32:39 -303.930622 0.071399
BFGS: 23 01:32:39 -303.931115 0.110584
BFGS: 24 01:32:39 -303.932145 0.152411
BFGS: 25 01:32:40 -303.935161 0.251482
BFGS: 26 01:32:40 -303.933417 0.441836
BFGS: 27 01:32:40 -303.939520 0.265368
BFGS: 28 01:32:40 -303.943395 0.247659
BFGS: 29 01:32:40 -303.956266 0.370258
BFGS: 30 01:32:40 -303.965006 0.529844
BFGS: 31 01:32:40 -303.975011 0.608649
BFGS: 32 01:32:40 -303.984503 0.534417
BFGS: 33 01:32:40 -304.006143 0.452285
BFGS: 34 01:32:40 -304.025227 0.381505
BFGS: 35 01:32:41 -304.041206 0.369023
BFGS: 36 01:32:41 -304.063219 0.410628
BFGS: 37 01:32:41 -304.089547 0.590364
BFGS: 38 01:32:41 -304.108976 0.745999
BFGS: 39 01:32:41 -304.136935 0.874252
BFGS: 40 01:32:41 -304.170788 0.962469
BFGS: 41 01:32:41 -304.210702 1.019031
BFGS: 42 01:32:41 -304.263015 0.984226
BFGS: 43 01:32:41 -304.324542 1.104445
BFGS: 44 01:32:41 -304.375146 1.027251
BFGS: 45 01:32:41 -304.439627 0.645816
BFGS: 46 01:32:42 -304.465219 0.317075
BFGS: 47 01:32:42 -304.477845 0.262743
BFGS: 48 01:32:42 -304.489323 0.331328
BFGS: 49 01:32:42 -304.503028 0.299508
BFGS: 50 01:32:42 -304.511850 0.240768
BFGS: 51 01:32:42 -304.516921 0.178748
BFGS: 52 01:32:42 -304.520843 0.152505
BFGS: 53 01:32:42 -304.524128 0.137522
BFGS: 54 01:32:42 -304.526833 0.099784
BFGS: 55 01:32:42 -304.528801 0.094839
BFGS: 56 01:32:43 -304.530327 0.071750
BFGS: 57 01:32:43 -304.531568 0.072105
BFGS: 58 01:32:43 -304.532414 0.051378
BFGS: 59 01:32:43 -304.532832 0.031990
Step Time Energy fmax
BFGS: 0 01:32:43 -304.435039 0.349178
BFGS: 1 01:32:43 -304.439168 0.263459
BFGS: 2 01:32:43 -304.449219 0.124365
BFGS: 3 01:32:43 -304.451672 0.115065
BFGS: 4 01:32:43 -304.453114 0.087729
BFGS: 5 01:32:43 -304.453793 0.088672
BFGS: 6 01:32:44 -304.454457 0.078282
BFGS: 7 01:32:44 -304.455083 0.067797
BFGS: 8 01:32:44 -304.455523 0.061881
BFGS: 9 01:32:44 -304.455774 0.050047
BFGS: 10 01:32:44 -304.455965 0.036756
Step Time Energy fmax
BFGS: 0 01:32:44 -303.828150 0.716038
BFGS: 1 01:32:44 -303.842417 0.545020
BFGS: 2 01:32:44 -303.862969 0.481393
BFGS: 3 01:32:44 -303.873360 0.634717
BFGS: 4 01:32:44 -303.897287 0.725762
BFGS: 5 01:32:45 -303.916130 0.552000
BFGS: 6 01:32:45 -303.939240 0.437549
BFGS: 7 01:32:45 -303.959317 0.418964
BFGS: 8 01:32:45 -303.975427 0.566840
BFGS: 9 01:32:45 -303.999924 0.696821
BFGS: 10 01:32:45 -304.021828 0.703063
BFGS: 11 01:32:45 -304.043612 0.603779
BFGS: 12 01:32:45 -304.065720 0.575220
BFGS: 13 01:32:45 -304.091140 0.647624
BFGS: 14 01:32:45 -304.123281 0.680681
BFGS: 15 01:32:45 -304.180620 0.965790
BFGS: 16 01:32:46 -304.236356 1.227683
BFGS: 17 01:32:46 -304.288956 1.426050
BFGS: 18 01:32:46 -304.347989 1.391633
BFGS: 19 01:32:46 -304.418067 0.780216
BFGS: 20 01:32:46 -304.455657 0.433081
BFGS: 21 01:32:46 -304.466655 0.390966
BFGS: 22 01:32:46 -304.487697 0.272336
BFGS: 23 01:32:46 -304.499410 0.268435
BFGS: 24 01:32:46 -304.504250 0.262273
BFGS: 25 01:32:46 -304.507082 0.270539
BFGS: 26 01:32:47 -304.517229 0.244613
BFGS: 27 01:32:47 -304.523600 0.228915
BFGS: 28 01:32:47 -304.529930 0.186671
BFGS: 29 01:32:47 -304.533235 0.123873
BFGS: 30 01:32:47 -304.534965 0.096885
BFGS: 31 01:32:47 -304.536219 0.080755
BFGS: 32 01:32:47 -304.537437 0.072556
BFGS: 33 01:32:47 -304.538151 0.077979
BFGS: 34 01:32:47 -304.538605 0.060140
BFGS: 35 01:32:47 -304.538991 0.050098
BFGS: 36 01:32:47 -304.539322 0.057592
BFGS: 37 01:32:48 -304.539557 0.054608
BFGS: 38 01:32:48 -304.539729 0.044506
Step Time Energy fmax
BFGS: 0 01:32:48 -303.944423 0.262837
BFGS: 1 01:32:48 -303.948085 0.207952
BFGS: 2 01:32:48 -303.957502 0.126741
BFGS: 3 01:32:48 -303.959935 0.120034
BFGS: 4 01:32:48 -303.961534 0.096518
BFGS: 5 01:32:48 -303.962374 0.069891
BFGS: 6 01:32:48 -303.963152 0.063152
BFGS: 7 01:32:48 -303.963848 0.062214
BFGS: 8 01:32:49 -303.964348 0.077633
BFGS: 9 01:32:49 -303.964636 0.062985
BFGS: 10 01:32:49 -303.964848 0.036432
Step Time Energy fmax
BFGS: 0 01:32:49 -303.940956 0.278857
BFGS: 1 01:32:49 -303.945005 0.228298
BFGS: 2 01:32:49 -303.955343 0.130894
BFGS: 3 01:32:49 -303.958167 0.113246
BFGS: 4 01:32:49 -303.959885 0.089448
BFGS: 5 01:32:49 -303.960777 0.075270
BFGS: 6 01:32:49 -303.961719 0.066620
BFGS: 7 01:32:50 -303.962601 0.068606
BFGS: 8 01:32:50 -303.963231 0.080551
BFGS: 9 01:32:50 -303.963581 0.062700
BFGS: 10 01:32:50 -303.963825 0.041249
Step Time Energy fmax
BFGS: 0 01:32:50 -303.944451 0.237134
BFGS: 1 01:32:50 -303.947811 0.189811
BFGS: 2 01:32:50 -303.957261 0.122359
BFGS: 3 01:32:50 -303.959805 0.107239
BFGS: 4 01:32:50 -303.961272 0.081469
BFGS: 5 01:32:51 -303.961932 0.061014
BFGS: 6 01:32:51 -303.962577 0.056056
BFGS: 7 01:32:51 -303.963181 0.064432
BFGS: 8 01:32:51 -303.963656 0.076261
BFGS: 9 01:32:51 -303.963963 0.059881
BFGS: 10 01:32:51 -303.964164 0.035183
Step Time Energy fmax
BFGS: 0 01:32:51 -303.169035 0.937844
BFGS: 1 01:32:51 -303.197076 0.731170
BFGS: 2 01:32:51 -303.262410 0.696334
BFGS: 3 01:32:51 -303.297292 0.715028
BFGS: 4 01:32:52 -303.332258 0.813158
BFGS: 5 01:32:52 -303.361634 0.639733
BFGS: 6 01:32:52 -303.415248 0.427966
BFGS: 7 01:32:52 -303.419523 0.325330
BFGS: 8 01:32:52 -303.430511 0.184745
BFGS: 9 01:32:52 -303.432589 0.184770
BFGS: 10 01:32:52 -303.435049 0.185883
BFGS: 11 01:32:52 -303.437033 0.200152
BFGS: 12 01:32:52 -303.438949 0.134605
BFGS: 13 01:32:52 -303.440148 0.131610
BFGS: 14 01:32:52 -303.441199 0.093728
BFGS: 15 01:32:53 -303.441881 0.085841
BFGS: 16 01:32:53 -303.442570 0.077192
BFGS: 17 01:32:53 -303.443357 0.110406
BFGS: 18 01:32:53 -303.444104 0.112368
BFGS: 19 01:32:53 -303.444582 0.065389
BFGS: 20 01:32:53 -303.444798 0.055173
BFGS: 21 01:32:53 -303.444951 0.045314
/home/runner/work/fairchem/fairchem/src/fairchem/applications/cattsunami/core/autoframe.py:1551: UserWarning: torch.range is deprecated and will be removed in a future release because its behavior is inconsistent with Python's range builtin. Instead, use torch.arange, which produces values in [start, end).
alpha = torch.range(0, num_frames - 1, device=device) / (num_frames - 1)
Run NEBs#
## This will run all NEBs enumerated - to just run one, run the code cell below.
# On GPU, each NEB takes an average of ~1 minute so this could take around a half hour on GPU
# But much longer on CPU
# Remember that not all NEBs will converge -- the k, nframes would be adjusted to achieve convergence
fmax = 0.05 # [eV / ang**2]
delta_fmax_climb = 0.4
converged_idxs = []
for idx, frame_set in enumerate(frame_sets):
neb = DyNEB(frame_set, k=1)
for image in frame_set:
image.calc = FAIRChemCalculator(predictor, task_name="oc20")
optimizer = BFGS(
neb,
trajectory=f"ch_dissoc_on_Ru_{idx}.traj",
)
conv = optimizer.run(fmax=fmax + delta_fmax_climb, steps=optimization_steps)
if conv:
neb.climb = True
conv = optimizer.run(fmax=fmax, steps=optimization_steps)
if conv:
converged_idxs.append(idx)
print(converged_idxs)
This cell will run a shorter calculations for just a single one of the enumerated transition state pathways. You can adapt this code to run transition state searches via nudged elastic band (NEB) calculations for any reaction.
# If you run the above cell -- dont run this one
fmax = 0.05 # [eV / ang**2]
delta_fmax_climb = 0.4
images = frame_sets[0]
neb = DyNEB(images, k=1)
for image in images:
image.calc = FAIRChemCalculator(predictor, task_name="oc20")
optimizer = BFGS(
neb,
trajectory="ch_dissoc_on_Ru_0.traj",
)
conv = optimizer.run(fmax=fmax + delta_fmax_climb, steps=optimization_steps)
if conv:
neb.climb = True
conv = optimizer.run(fmax=fmax, steps=optimization_steps)
Step Time Energy fmax
BFGS: 0 01:33:13 -302.163933 3.730109
BFGS: 1 01:33:13 -302.310077 2.726617
BFGS: 2 01:33:14 -302.680662 7.953858
BFGS: 3 01:33:15 -302.758449 2.075637
BFGS: 4 01:33:16 -303.015149 1.991689
BFGS: 5 01:33:17 -303.246516 1.862480
BFGS: 6 01:33:18 -303.490211 1.888304
BFGS: 7 01:33:18 -303.559423 1.409543
BFGS: 8 01:33:19 -303.609028 1.115060
BFGS: 9 01:33:20 -303.660119 1.322057
BFGS: 10 01:33:21 -303.694760 0.769927
BFGS: 11 01:33:22 -303.714134 0.769011
BFGS: 12 01:33:23 -303.737208 0.767454
BFGS: 13 01:33:24 -303.747450 0.659921
BFGS: 14 01:33:24 -303.750953 0.618793
BFGS: 15 01:33:25 -303.755816 0.667043
BFGS: 16 01:33:26 -303.762060 0.746874
BFGS: 17 01:33:27 -303.764856 0.721143
BFGS: 18 01:33:28 -303.765992 0.578690
BFGS: 19 01:33:29 -303.770198 0.449407
BFGS: 20 01:33:29 -303.777492 0.397457
BFGS: 21 01:33:30 -303.786386 0.405760
BFGS: 22 01:33:31 -303.793394 0.408275
BFGS: 23 01:33:32 -303.797930 0.316795
BFGS: 24 01:33:33 -303.801352 0.286954
BFGS: 25 01:33:34 -303.805713 0.342622
BFGS: 26 01:33:34 -303.810341 0.335093
BFGS: 27 01:33:35 -303.816128 0.350058
BFGS: 28 01:33:36 -303.821416 0.339176
BFGS: 29 01:33:37 -303.826087 0.335090
BFGS: 30 01:33:37 -303.831948 0.343867
BFGS: 31 01:33:38 -303.838747 0.348866
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BFGS: 170 01:35:34 -303.841847 0.618412
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BFGS: 177 01:35:40 -303.856197 0.464559
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BFGS: 180 01:35:42 -303.844029 0.316734
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BFGS: 196 01:35:55 -303.842554 0.436358
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BFGS: 200 01:35:59 -303.836158 0.785182
BFGS: 201 01:36:00 -303.839102 0.550794
BFGS: 202 01:36:01 -303.842532 0.332561
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BFGS: 204 01:36:02 -303.835559 0.293851
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BFGS: 217 01:36:13 -303.834804 0.584367
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BFGS: 219 01:36:15 -303.830994 0.648974
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BFGS: 223 01:36:18 -303.835387 0.340266
BFGS: 224 01:36:19 -303.838800 0.304322
BFGS: 225 01:36:20 -303.840001 0.307221
BFGS: 226 01:36:21 -303.837887 0.416716
BFGS: 227 01:36:21 -303.833721 0.713856
BFGS: 228 01:36:22 -303.835937 0.580576
BFGS: 229 01:36:23 -303.839364 0.227596
BFGS: 230 01:36:24 -303.839545 0.343432
BFGS: 231 01:36:25 -303.836957 0.341462
BFGS: 232 01:36:26 -303.839260 0.308725
BFGS: 233 01:36:26 -303.840538 0.244049
BFGS: 234 01:36:27 -303.837157 0.504732
BFGS: 235 01:36:28 -303.833590 0.695180
BFGS: 236 01:36:29 -303.833261 0.632336
BFGS: 237 01:36:30 -303.835488 0.561024
BFGS: 238 01:36:31 -303.836775 0.438475
BFGS: 239 01:36:32 -303.834739 0.568003
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BFGS: 242 01:36:34 -303.839075 0.348773
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BFGS: 304 01:37:09 -303.841025 0.298354
BFGS: 305 01:37:09 -303.841025 0.222835
BFGS: 306 01:37:10 -303.841025 0.264258
BFGS: 307 01:37:10 -303.841025 0.287819
BFGS: 308 01:37:11 -303.841025 0.197290
BFGS: 309 01:37:11 -303.841025 0.199818
BFGS: 310 01:37:12 -303.841025 0.293870
BFGS: 311 01:37:12 -303.841025 0.183402
BFGS: 312 01:37:12 -303.841025 0.126907
BFGS: 313 01:37:13 -303.841025 0.207003
BFGS: 314 01:37:13 -303.841025 0.259738
BFGS: 315 01:37:14 -303.841025 1.189119
BFGS: 316 01:37:14 -303.841025 0.852867
BFGS: 317 01:37:15 -303.841025 0.571580
BFGS: 318 01:37:15 -303.841025 0.250988
BFGS: 319 01:37:16 -303.841025 0.195340
Visualize the results#
Finally, let’s visualize the results!
optimized_neb = read("ch_dissoc_on_Ru_0.traj", ":")[-1 * nframes :]
es = []
for frame in optimized_neb:
frame.set_calculator(calc)
es.append(frame.get_potential_energy())
/tmp/ipykernel_7232/3247994494.py:3: FutureWarning: Please use atoms.calc = calc
frame.set_calculator(calc)
# Plot the reaction coordinate
es = [e - es[0] for e in es]
plt.plot(es)
plt.xlabel("frame number")
plt.ylabel("relative energy [eV]")
plt.title(f"CH dissociation on Ru(0001), Ea = {max(es):1.2f} eV")
plt.savefig("CH_dissoc_on_Ru_0001.png")
To generalize an interactive visualization, use ase gui from the command line or the X3D package
# Make an interative html file of the optimized neb trajectory
x3d = X3D(optimized_neb)
x3d.write("optimized_neb_ch_disoc_on_Ru0001.html")