--dataset=Perov5 --lr=5e-4 --lr_scheduler=None --epochs=1000 --num_evals=1 --batch_size=1024 --emb_dim=128 --output_model_dir=../output_DiffCSP/Perov5/5e-4_None_1024_512_128_1_1000 Thu 08 Feb 2024 02:36:20 PM EST start /gpfs/home/admin.shengchao.liu/Crystal_Generation_workspace/Crystallization_Generation_Diffusion_dev/crystallization/models/DiffCSP/common/data_utils.py:904: UserWarning: To copy construct from a tensor, it is recommended to use sourceTensor.clone().detach() or sourceTensor.clone().detach().requires_grad_(True), rather than torch.tensor(sourceTensor). X = torch.tensor(X, dtype=torch.float) model CSPDiffusion( (decoder): CSPNet( (node_embedding): Embedding(100, 512) (atom_latent_emb): Linear(in_features=768, out_features=512, bias=True) (act_fn): SiLU() (dis_emb): SinusoidsEmbedding() (csp_layer_0): CSPLayer( (dis_emb): SinusoidsEmbedding() (edge_mlp): Sequential( (0): Linear(in_features=1801, out_features=512, bias=True) (1): SiLU() (2): Linear(in_features=512, out_features=512, bias=True) (3): SiLU() ) (node_mlp): Sequential( (0): Linear(in_features=1024, out_features=512, bias=True) (1): SiLU() (2): Linear(in_features=512, out_features=512, bias=True) (3): SiLU() ) (layer_norm): LayerNorm((512,), eps=1e-05, elementwise_affine=True) ) (csp_layer_1): CSPLayer( (dis_emb): SinusoidsEmbedding() (edge_mlp): Sequential( (0): Linear(in_features=1801, out_features=512, bias=True) (1): SiLU() (2): Linear(in_features=512, out_features=512, bias=True) (3): SiLU() ) (node_mlp): Sequential( (0): Linear(in_features=1024, out_features=512, bias=True) (1): SiLU() (2): Linear(in_features=512, out_features=512, bias=True) (3): SiLU() ) (layer_norm): LayerNorm((512,), eps=1e-05, elementwise_affine=True) ) (csp_layer_2): CSPLayer( (dis_emb): SinusoidsEmbedding() (edge_mlp): Sequential( (0): Linear(in_features=1801, out_features=512, bias=True) (1): SiLU() (2): Linear(in_features=512, out_features=512, bias=True) (3): SiLU() ) (node_mlp): Sequential( (0): Linear(in_features=1024, out_features=512, bias=True) (1): SiLU() (2): Linear(in_features=512, out_features=512, bias=True) (3): SiLU() ) (layer_norm): LayerNorm((512,), eps=1e-05, elementwise_affine=True) ) (csp_layer_3): CSPLayer( (dis_emb): SinusoidsEmbedding() (edge_mlp): Sequential( (0): Linear(in_features=1801, out_features=512, bias=True) (1): SiLU() (2): Linear(in_features=512, out_features=512, bias=True) (3): SiLU() ) (node_mlp): Sequential( (0): Linear(in_features=1024, out_features=512, bias=True) (1): SiLU() (2): Linear(in_features=512, out_features=512, bias=True) (3): SiLU() ) (layer_norm): LayerNorm((512,), eps=1e-05, elementwise_affine=True) ) (csp_layer_4): CSPLayer( (dis_emb): SinusoidsEmbedding() (edge_mlp): Sequential( (0): Linear(in_features=1801, out_features=512, bias=True) (1): SiLU() (2): Linear(in_features=512, out_features=512, bias=True) (3): SiLU() ) (node_mlp): Sequential( (0): Linear(in_features=1024, out_features=512, bias=True) (1): SiLU() (2): Linear(in_features=512, out_features=512, bias=True) (3): SiLU() ) (layer_norm): LayerNorm((512,), eps=1e-05, elementwise_affine=True) ) (csp_layer_5): CSPLayer( (dis_emb): SinusoidsEmbedding() (edge_mlp): Sequential( (0): Linear(in_features=1801, out_features=512, bias=True) (1): SiLU() (2): Linear(in_features=512, out_features=512, bias=True) (3): SiLU() ) (node_mlp): Sequential( (0): Linear(in_features=1024, out_features=512, bias=True) (1): SiLU() (2): Linear(in_features=512, out_features=512, bias=True) (3): SiLU() ) (layer_norm): LayerNorm((512,), eps=1e-05, elementwise_affine=True) ) (coord_out): Linear(in_features=512, out_features=3, bias=False) (lattice_out): Linear(in_features=512, out_features=9, bias=False) (final_layer_norm): LayerNorm((512,), eps=1e-05, elementwise_affine=True) ) (beta_scheduler): BetaScheduler() (sigma_scheduler): SigmaScheduler() (time_embedding): SinusoidalTimeEmbeddings() ) epoch 1 train lattice loss: 3.098915 coord loss: 1.227863 epoch 2 train lattice loss: 0.817575 coord loss: 1.046089 epoch 3 train lattice loss: 0.657861 coord loss: 1.010187 epoch 4 train lattice loss: 0.586421 coord loss: 0.982241 epoch 5 train lattice loss: 0.539305 coord loss: 0.945810 epoch 6 train lattice loss: 0.505206 coord loss: 0.903883 epoch 7 train lattice loss: 0.491429 coord loss: 0.863841 epoch 8 train lattice loss: 0.476644 coord loss: 0.819391 epoch 9 train lattice loss: 0.464947 coord loss: 0.766674 epoch 10 train lattice loss: 0.457346 coord loss: 0.734325 val lattice loss: 0.476612 coord loss: 0.725882 save model with optimal loss epoch 11 train lattice loss: 0.460301 coord loss: 0.705457 epoch 12 train lattice loss: 0.448524 coord loss: 0.688451 epoch 13 train lattice loss: 0.437881 coord loss: 0.679364 epoch 14 train lattice loss: 0.437019 coord loss: 0.662981 epoch 15 train lattice loss: 0.437684 coord loss: 0.648290 epoch 16 train lattice loss: 0.419970 coord loss: 0.654297 epoch 17 train lattice loss: 0.424853 coord loss: 0.645365 epoch 18 train lattice loss: 0.411351 coord loss: 0.642672 epoch 19 train lattice loss: 0.407107 coord loss: 0.622470 epoch 20 train lattice loss: 0.413540 coord loss: 0.629541 val lattice loss: 0.446523 coord loss: 0.631867 save model with optimal loss epoch 21 train lattice loss: 0.416493 coord loss: 0.621053 epoch 22 train lattice loss: 0.409689 coord loss: 0.625322 epoch 23 train lattice loss: 0.396509 coord loss: 0.615455 epoch 24 train lattice loss: 0.395376 coord loss: 0.615203 epoch 25 train lattice loss: 0.403737 coord loss: 0.614196 epoch 26 train lattice loss: 0.389396 coord loss: 0.606115 epoch 27 train lattice loss: 0.386874 coord loss: 0.611849 epoch 28 train lattice loss: 0.389235 coord loss: 0.597746 epoch 29 train lattice loss: 0.387357 coord loss: 0.599484 epoch 30 train lattice loss: 0.383977 coord loss: 0.601925 val lattice loss: 0.384003 coord loss: 0.600716 save model with optimal loss epoch 31 train lattice loss: 0.385809 coord loss: 0.598771 epoch 32 train lattice loss: 0.384439 coord loss: 0.604648 epoch 33 train lattice loss: 0.384496 coord loss: 0.599474 epoch 34 train lattice loss: 0.388511 coord loss: 0.598447 epoch 35 train lattice loss: 0.381598 coord loss: 0.598809 epoch 36 train lattice loss: 0.375166 coord loss: 0.593073 epoch 37 train lattice loss: 0.374827 coord loss: 0.594297 epoch 38 train lattice loss: 0.378663 coord loss: 0.588634 epoch 39 train lattice loss: 0.382259 coord loss: 0.598787 epoch 40 train lattice loss: 0.386083 coord loss: 0.586145 val lattice loss: 0.389386 coord loss: 0.591409 save model with optimal loss epoch 41 train lattice loss: 0.384145 coord loss: 0.587938 epoch 42 train lattice loss: 0.376748 coord loss: 0.594232 epoch 43 train lattice loss: 0.369423 coord loss: 0.595062 epoch 44 train lattice loss: 0.370962 coord loss: 0.586472 epoch 45 train lattice loss: 0.363878 coord loss: 0.585817 epoch 46 train lattice loss: 0.367478 coord loss: 0.574410 epoch 47 train lattice loss: 0.377122 coord loss: 0.577431 epoch 48 train lattice loss: 0.371477 coord loss: 0.589188 epoch 49 train lattice loss: 0.370574 coord loss: 0.587306 epoch 50 train lattice loss: 0.366358 coord loss: 0.578453 val lattice loss: 0.372264 coord loss: 0.581169 save model with optimal loss epoch 51 train lattice loss: 0.358994 coord loss: 0.577302 epoch 52 train lattice loss: 0.371305 coord loss: 0.580207 epoch 53 train lattice loss: 0.367945 coord loss: 0.572526 epoch 54 train lattice loss: 0.361111 coord loss: 0.578141 epoch 55 train lattice loss: 0.358531 coord loss: 0.585261 epoch 56 train lattice loss: 0.375671 coord loss: 0.580287 epoch 57 train lattice loss: 0.364692 coord loss: 0.576884 epoch 58 train lattice loss: 0.358908 coord loss: 0.567463 epoch 59 train lattice loss: 0.367528 coord loss: 0.564897 epoch 60 train lattice loss: 0.365643 coord loss: 0.575498 val lattice loss: 0.365853 coord loss: 0.580405 save model with optimal loss epoch 61 train lattice loss: 0.356129 coord loss: 0.575851 epoch 62 train lattice loss: 0.361904 coord loss: 0.569181 epoch 63 train lattice loss: 0.360823 coord loss: 0.567545 epoch 64 train lattice loss: 0.352266 coord loss: 0.571036 epoch 65 train lattice loss: 0.356370 coord loss: 0.570201 epoch 66 train lattice loss: 0.353808 coord loss: 0.564929 epoch 67 train lattice loss: 0.356589 coord loss: 0.568854 epoch 68 train lattice loss: 0.353935 coord loss: 0.560036 epoch 69 train lattice loss: 0.358680 coord loss: 0.566544 epoch 70 train lattice loss: 0.355643 coord loss: 0.570314 val lattice loss: 0.354950 coord loss: 0.573149 save model with optimal loss epoch 71 train lattice loss: 0.353620 coord loss: 0.561447 epoch 72 train lattice loss: 0.361361 coord loss: 0.567358 epoch 73 train lattice loss: 0.357813 coord loss: 0.567785 epoch 74 train lattice loss: 0.350862 coord loss: 0.573968 epoch 75 train lattice loss: 0.362387 coord loss: 0.554083 epoch 76 train lattice loss: 0.355813 coord loss: 0.552064 epoch 77 train lattice loss: 0.352414 coord loss: 0.568751 epoch 78 train lattice loss: 0.346063 coord loss: 0.557414 epoch 79 train lattice loss: 0.359153 coord loss: 0.562853 epoch 80 train lattice loss: 0.353034 coord loss: 0.559511 val lattice loss: 0.346975 coord loss: 0.558324 save model with optimal loss epoch 81 train lattice loss: 0.347376 coord loss: 0.553923 epoch 82 train lattice loss: 0.352421 coord loss: 0.550973 epoch 83 train lattice loss: 0.351363 coord loss: 0.550346 epoch 84 train lattice loss: 0.351166 coord loss: 0.555786 epoch 85 train lattice loss: 0.349668 coord loss: 0.556163 epoch 86 train lattice loss: 0.346140 coord loss: 0.552251 epoch 87 train lattice loss: 0.354027 coord loss: 0.550605 epoch 88 train lattice loss: 0.355364 coord loss: 0.555846 epoch 89 train lattice loss: 0.364966 coord loss: 0.553710 epoch 90 train lattice loss: 0.341296 coord loss: 0.554383 val lattice loss: 0.353265 coord loss: 0.550160 save model with optimal loss epoch 91 train lattice loss: 0.344614 coord loss: 0.539828 epoch 92 train lattice loss: 0.354374 coord loss: 0.554898 epoch 93 train lattice loss: 0.350505 coord loss: 0.548381 epoch 94 train lattice loss: 0.346658 coord loss: 0.542824 epoch 95 train lattice loss: 0.355026 coord loss: 0.543560 epoch 96 train lattice loss: 0.353403 coord loss: 0.536353 epoch 97 train lattice loss: 0.346276 coord loss: 0.539335 epoch 98 train lattice loss: 0.341723 coord loss: 0.537383 epoch 99 train lattice loss: 0.341920 coord loss: 0.534890 epoch 100 train lattice loss: 0.349331 coord loss: 0.524328 val lattice loss: 0.359763 coord loss: 0.542955 save model with optimal loss epoch 101 train lattice loss: 0.345782 coord loss: 0.542419 epoch 102 train lattice loss: 0.349771 coord loss: 0.531738 epoch 103 train lattice loss: 0.350238 coord loss: 0.527714 epoch 104 train lattice loss: 0.349684 coord loss: 0.527410 epoch 105 train lattice loss: 0.344551 coord loss: 0.527782 epoch 106 train lattice loss: 0.348466 coord loss: 0.525051 epoch 107 train lattice loss: 0.342523 coord loss: 0.527541 epoch 108 train lattice loss: 0.342851 coord loss: 0.521833 epoch 109 train lattice loss: 0.342371 coord loss: 0.535569 epoch 110 train lattice loss: 0.347931 coord loss: 0.525674 val lattice loss: 0.349752 coord loss: 0.531823 save model with optimal loss epoch 111 train lattice loss: 0.347573 coord loss: 0.522339 epoch 112 train lattice loss: 0.350080 coord loss: 0.525888 epoch 113 train lattice loss: 0.355349 coord loss: 0.520637 epoch 114 train lattice loss: 0.351077 coord loss: 0.516386 epoch 115 train lattice loss: 0.348277 coord loss: 0.522903 epoch 116 train lattice loss: 0.342513 coord loss: 0.527682 epoch 117 train lattice loss: 0.348346 coord loss: 0.515912 epoch 118 train lattice loss: 0.350431 coord loss: 0.511623 epoch 119 train lattice loss: 0.350349 coord loss: 0.518762 epoch 120 train lattice loss: 0.337209 coord loss: 0.518169 val lattice loss: 0.334799 coord loss: 0.519455 save model with optimal loss epoch 121 train lattice loss: 0.340458 coord loss: 0.529709 epoch 122 train lattice loss: 0.339865 coord loss: 0.522989 epoch 123 train lattice loss: 0.339940 coord loss: 0.515958 epoch 124 train lattice loss: 0.353072 coord loss: 0.523480 epoch 125 train lattice loss: 0.343357 coord loss: 0.516506 epoch 126 train lattice loss: 0.355605 coord loss: 0.509516 epoch 127 train lattice loss: 0.348577 coord loss: 0.508376 epoch 128 train lattice loss: 0.340302 coord loss: 0.505538 epoch 129 train lattice loss: 0.345198 coord loss: 0.518756 epoch 130 train lattice loss: 0.342012 coord loss: 0.509084 val lattice loss: 0.335990 coord loss: 0.517460 save model with optimal loss epoch 131 train lattice loss: 0.335431 coord loss: 0.515244 epoch 132 train lattice loss: 0.343346 coord loss: 0.512956 epoch 133 train lattice loss: 0.341487 coord loss: 0.511214 epoch 134 train lattice loss: 0.336635 coord loss: 0.508355 epoch 135 train lattice loss: 0.331592 coord loss: 0.508552 epoch 136 train lattice loss: 0.338363 coord loss: 0.510201 epoch 137 train lattice loss: 0.344319 coord loss: 0.510304 epoch 138 train lattice loss: 0.347033 coord loss: 0.510615 epoch 139 train lattice loss: 0.340968 coord loss: 0.499800 epoch 140 train lattice loss: 0.346703 coord loss: 0.505009 val lattice loss: 0.348324 coord loss: 0.506310 epoch 141 train lattice loss: 0.348290 coord loss: 0.511635 epoch 142 train lattice loss: 0.337108 coord loss: 0.495833 epoch 143 train lattice loss: 0.347261 coord loss: 0.501119 epoch 144 train lattice loss: 0.333582 coord loss: 0.502955 epoch 145 train lattice loss: 0.342362 coord loss: 0.504384 epoch 146 train lattice loss: 0.340892 coord loss: 0.498991 epoch 147 train lattice loss: 0.343100 coord loss: 0.497554 epoch 148 train lattice loss: 0.342967 coord loss: 0.490058 epoch 149 train lattice loss: 0.357297 coord loss: 0.495388 epoch 150 train lattice loss: 0.342063 coord loss: 0.498575 val lattice loss: 0.338734 coord loss: 0.501273 save model with optimal loss epoch 151 train lattice loss: 0.341007 coord loss: 0.499196 epoch 152 train lattice loss: 0.341718 coord loss: 0.501793 epoch 153 train lattice loss: 0.343446 coord loss: 0.501653 epoch 154 train lattice loss: 0.334018 coord loss: 0.504208 epoch 155 train lattice loss: 0.338031 coord loss: 0.494616 epoch 156 train lattice loss: 0.345271 coord loss: 0.494563 epoch 157 train lattice loss: 0.341965 coord loss: 0.497619 epoch 158 train lattice loss: 0.343415 coord loss: 0.495031 epoch 159 train lattice loss: 0.338760 coord loss: 0.503740 epoch 160 train lattice loss: 0.332546 coord loss: 0.499214 val lattice loss: 0.329103 coord loss: 0.499000 save model with optimal loss epoch 161 train lattice loss: 0.339200 coord loss: 0.492349 epoch 162 train lattice loss: 0.337705 coord loss: 0.495428 epoch 163 train lattice loss: 0.340218 coord loss: 0.494760 epoch 164 train lattice loss: 0.333171 coord loss: 0.482901 epoch 165 train lattice loss: 0.334317 coord loss: 0.489142 epoch 166 train lattice loss: 0.334862 coord loss: 0.497899 epoch 167 train lattice loss: 0.335057 coord loss: 0.486369 epoch 168 train lattice loss: 0.345979 coord loss: 0.481506 epoch 169 train lattice loss: 0.341292 coord loss: 0.483430 epoch 170 train lattice loss: 0.340965 coord loss: 0.487774 val lattice loss: 0.357283 coord loss: 0.488268 epoch 171 train lattice loss: 0.335052 coord loss: 0.491381 epoch 172 train lattice loss: 0.335913 coord loss: 0.487967 epoch 173 train lattice loss: 0.339865 coord loss: 0.486963 epoch 174 train lattice loss: 0.336867 coord loss: 0.494522 epoch 175 train lattice loss: 0.344742 coord loss: 0.482633 epoch 176 train lattice loss: 0.340755 coord loss: 0.480026 epoch 177 train lattice loss: 0.343158 coord loss: 0.480384 epoch 178 train lattice loss: 0.342366 coord loss: 0.481899 epoch 179 train lattice loss: 0.337718 coord loss: 0.503799 epoch 180 train lattice loss: 0.337760 coord loss: 0.487171 val lattice loss: 0.344246 coord loss: 0.486388 epoch 181 train lattice loss: 0.337866 coord loss: 0.477977 epoch 182 train lattice loss: 0.333824 coord loss: 0.487823 epoch 183 train lattice loss: 0.339306 coord loss: 0.481929 epoch 184 train lattice loss: 0.337074 coord loss: 0.479844 epoch 185 train lattice loss: 0.338180 coord loss: 0.479967 epoch 186 train lattice loss: 0.337074 coord loss: 0.473535 epoch 187 train lattice loss: 0.337892 coord loss: 0.478631 epoch 188 train lattice loss: 0.339680 coord loss: 0.484006 epoch 189 train lattice loss: 0.336363 coord loss: 0.478734 epoch 190 train lattice loss: 0.333298 coord loss: 0.484385 val lattice loss: 0.343226 coord loss: 0.484510 save model with optimal loss epoch 191 train lattice loss: 0.337703 coord loss: 0.478454 epoch 192 train lattice loss: 0.330749 coord loss: 0.468048 epoch 193 train lattice loss: 0.332558 coord loss: 0.481337 epoch 194 train lattice loss: 0.344467 coord loss: 0.477414 epoch 195 train lattice loss: 0.334687 coord loss: 0.475332 epoch 196 train lattice loss: 0.334465 coord loss: 0.475808 epoch 197 train lattice loss: 0.344036 coord loss: 0.473708 epoch 198 train lattice loss: 0.340007 coord loss: 0.478428 epoch 199 train lattice loss: 0.335535 coord loss: 0.473801 epoch 200 train lattice loss: 0.343421 coord loss: 0.480931 val lattice loss: 0.329534 coord loss: 0.492785 save model with optimal loss epoch 201 train lattice loss: 0.334356 coord loss: 0.475753 epoch 202 train lattice loss: 0.332134 coord loss: 0.471881 epoch 203 train lattice loss: 0.338635 coord loss: 0.478807 epoch 204 train lattice loss: 0.327579 coord loss: 0.480875 epoch 205 train lattice loss: 0.334749 coord loss: 0.476942 epoch 206 train lattice loss: 0.333247 coord loss: 0.478157 epoch 207 train lattice loss: 0.333465 coord loss: 0.474233 epoch 208 train lattice loss: 0.330835 coord loss: 0.475231 epoch 209 train lattice loss: 0.340545 coord loss: 0.469757 epoch 210 train lattice loss: 0.335000 coord loss: 0.474643 val lattice loss: 0.337415 coord loss: 0.486610 epoch 211 train lattice loss: 0.332370 coord loss: 0.475043 epoch 212 train lattice loss: 0.336779 coord loss: 0.468976 epoch 213 train lattice loss: 0.338055 coord loss: 0.475614 epoch 214 train lattice loss: 0.332847 coord loss: 0.477381 epoch 215 train lattice loss: 0.336547 coord loss: 0.474687 epoch 216 train lattice loss: 0.335658 coord loss: 0.475937 epoch 217 train lattice loss: 0.332952 coord loss: 0.472444 epoch 218 train lattice loss: 0.330555 coord loss: 0.471694 epoch 219 train lattice loss: 0.338306 coord loss: 0.468846 epoch 220 train lattice loss: 0.333011 coord loss: 0.462307 val lattice loss: 0.341913 coord loss: 0.463132 save model with optimal loss epoch 221 train lattice loss: 0.336984 coord loss: 0.470412 epoch 222 train lattice loss: 0.334344 coord loss: 0.464324 epoch 223 train lattice loss: 0.332717 coord loss: 0.473758 epoch 224 train lattice loss: 0.334888 coord loss: 0.471269 epoch 225 train lattice loss: 0.339282 coord loss: 0.462428 epoch 226 train lattice loss: 0.331568 coord loss: 0.478035 epoch 227 train lattice loss: 0.342917 coord loss: 0.460985 epoch 228 train lattice loss: 0.335981 coord loss: 0.469143 epoch 229 train lattice loss: 0.332909 coord loss: 0.459937 epoch 230 train lattice loss: 0.332591 coord loss: 0.461581 val lattice loss: 0.329508 coord loss: 0.468250 save model with optimal loss epoch 231 train lattice loss: 0.336403 coord loss: 0.465550 epoch 232 train lattice loss: 0.345580 coord loss: 0.463622 epoch 233 train lattice loss: 0.330891 coord loss: 0.462972 epoch 234 train lattice loss: 0.330080 coord loss: 0.468382 epoch 235 train lattice loss: 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0.456980 val lattice loss: 0.317265 coord loss: 0.462074 save model with optimal loss epoch 251 train lattice loss: 0.333451 coord loss: 0.453056 epoch 252 train lattice loss: 0.337538 coord loss: 0.465529 epoch 253 train lattice loss: 0.330384 coord loss: 0.460723 epoch 254 train lattice loss: 0.335007 coord loss: 0.462178 epoch 255 train lattice loss: 0.334358 coord loss: 0.454904 epoch 256 train lattice loss: 0.325052 coord loss: 0.457004 epoch 257 train lattice loss: 0.324876 coord loss: 0.454634 epoch 258 train lattice loss: 0.338557 coord loss: 0.459296 epoch 259 train lattice loss: 0.334643 coord loss: 0.456940 epoch 260 train lattice loss: 0.327034 coord loss: 0.453032 val lattice loss: 0.335050 coord loss: 0.455392 epoch 261 train lattice loss: 0.330979 coord loss: 0.449928 epoch 262 train lattice loss: 0.337494 coord loss: 0.459038 epoch 263 train lattice loss: 0.334359 coord loss: 0.445987 epoch 264 train lattice loss: 0.333120 coord loss: 0.452951 epoch 265 train lattice 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