Spaces:
Running
Running
File size: 73,666 Bytes
f0fdb88 d937c80 f0fdb88 7dfb0b7 f0fdb88 d937c80 f0fdb88 d937c80 f0fdb88 d937c80 f0fdb88 cf512f3 f0fdb88 bd9f7b0 f0fdb88 dba3031 bd9f7b0 dba3031 f0fdb88 d937c80 f0fdb88 cf512f3 f0fdb88 bd9f7b0 f0fdb88 d937c80 f0fdb88 cf512f3 f0fdb88 dba3031 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 f0fdb88 bd9f7b0 05e8129 bd9f7b0 05e8129 bd9f7b0 05e8129 bd9f7b0 05e8129 bd9f7b0 f0fdb88 dba3031 bd9f7b0 dba3031 bd9f7b0 dba3031 bd9f7b0 dba3031 bd9f7b0 dba3031 bd9f7b0 dba3031 bd9f7b0 dba3031 bd9f7b0 dba3031 bd9f7b0 dba3031 bd9f7b0 dba3031 bd9f7b0 dba3031 bd9f7b0 dba3031 bd9f7b0 dba3031 bd9f7b0 dba3031 bd9f7b0 dba3031 bd9f7b0 dba3031 bd9f7b0 dba3031 bd9f7b0 dba3031 bd9f7b0 dba3031 bd9f7b0 dba3031 bd9f7b0 dba3031 bd9f7b0 dba3031 bd9f7b0 dba3031 f0fdb88 |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 |
{
"cells": [
{
"cell_type": "code",
"execution_count": 1,
"metadata": {},
"outputs": [],
"source": [
"from pathlib import Path\n",
"\n",
"from ase import units, Atoms\n",
"from ase.build import molecule\n",
"from ase.io import read, write\n",
"from dask.distributed import Client\n",
"from dask_jobqueue import SLURMCluster\n",
"from prefect import flow\n",
"from prefect_dask import DaskTaskRunner\n",
"from pymatgen.core import Molecule\n",
"from pymatgen.io.packmol import PackmolBoxGen\n",
"\n",
"from mlip_arena.models.utils import REGISTRY, MLIPEnum\n",
"from mlip_arena.tasks.run import md as MD"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"h2 = molecule(\"H2\")\n",
"o2 = molecule(\"O2\")\n",
"h2o = molecule(\"H2O\")\n",
"\n",
"write(\"h2.xyz\", h2)\n",
"write(\"o2.xyz\", o2)\n",
"write(\"h2o.xyz\", h2o)"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"h2 = Molecule.from_file(\"h2.xyz\")\n",
"o2 = Molecule.from_file(\"o2.xyz\")\n",
"h2o = Molecule.from_file(\"h2o.xyz\")"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"molecules = []\n",
"\n",
"for m, number in zip([h2, o2], [128, 64]):\n",
" molecules.append(\n",
" {\n",
" \"name\": m.composition.to_pretty_string(),\n",
" \"number\": number,\n",
" \"coords\": m,\n",
" }\n",
" )"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"tolerance = 2.0\n",
"input_gen = PackmolBoxGen(\n",
" tolerance=tolerance,\n",
" seed=1,\n",
")\n",
"margin = 0.5 * tolerance\n",
"\n",
"a = 30\n",
"\n",
"packmol_set = input_gen.get_input_set(\n",
" molecules=molecules,\n",
" box=[margin, margin, margin, a - margin, a - margin, a - margin],\n",
")\n",
"packmol_set.write_input(\".\")\n",
"packmol_set.run(\".\")\n",
"\n",
"atoms = read(\"packmol_out.xyz\")\n",
"atoms.cell = [a, a, a]\n",
"atoms.pbc = True\n",
"\n",
"print(atoms)\n",
"\n",
"write(f'{atoms.get_chemical_formula()}.extxyz', atoms)"
]
},
{
"cell_type": "code",
"execution_count": 2,
"metadata": {
"tags": []
},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"Atoms(symbols='H256O128', pbc=True, cell=[30.0, 30.0, 30.0])\n"
]
}
],
"source": [
"atoms = read(\"H256O128.extxyz\")\n",
"print(atoms)"
]
},
{
"cell_type": "code",
"execution_count": 3,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"#!/bin/bash\n",
"\n",
"#SBATCH -A matgen\n",
"#SBATCH --mem=0\n",
"#SBATCH -t 02:00:00\n",
"#SBATCH -J combustion-water\n",
"#SBATCH -q regular\n",
"#SBATCH -N 1\n",
"#SBATCH -C gpu\n",
"#SBATCH -G 4\n",
"#SBATCH --exclusive\n",
"source ~/.bashrc\n",
"module load python\n",
"source activate /pscratch/sd/c/cyrusyc/.conda/mlip-arena\n",
"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/bin/python -m distributed.cli.dask_worker tcp://128.55.64.18:43951 --name dummy-name --nthreads 1 --memory-limit 59.60GiB --nanny --death-timeout 86400\n",
"\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"2024-09-27 03:54:04,812 - distributed.scheduler - ERROR - Task md-2-9b52cfa3e22647de99659385eca3d3f2-1 marked as failed because 4 workers died while trying to run it\n",
"2024-09-27 03:54:04,820 - distributed.scheduler - ERROR - Task md-5-2a33088343d64b66b612e4145ffaf870-1 marked as failed because 4 workers died while trying to run it\n",
"2024-09-27 03:54:04,824 - distributed.scheduler - ERROR - Task md-0-017eef8ab8744d7c958badc5d53fdab4-1 marked as failed because 4 workers died while trying to run it\n",
"2024-09-27 05:55:56,468 - distributed.scheduler - ERROR - Task md-8-bcd5e0bb82854952b2c5c430d4c2e7e8-1 marked as failed because 4 workers died while trying to run it\n",
"2024-09-27 05:55:56,906 - distributed.scheduler - ERROR - Task md-6-a575c0cc3b1e4fc984560ff101dbfc6c-1 marked as failed because 4 workers died while trying to run it\n",
"2024-09-27 05:55:56,907 - distributed.scheduler - ERROR - Task md-9-f98b1f7c61c749c8b67cd669517a49bd-1 marked as failed because 4 workers died while trying to run it\n",
"2024-09-27 05:55:56,910 - distributed.scheduler - ERROR - Task md-4-0e1acf2be8994ca7ae198d52d5e04d61-1 marked as failed because 4 workers died while trying to run it\n",
"2024-09-27 05:57:02,776 - distributed.scheduler - ERROR - Task md-7-40b7b4ede41745e29d5c5fd0cc4d9e42-1 marked as failed because 4 workers died while trying to run it\n"
]
}
],
"source": [
"nodes_per_alloc = 1\n",
"gpus_per_alloc = 4\n",
"ntasks = 1\n",
"\n",
"cluster_kwargs = dict(\n",
" cores=1,\n",
" memory=\"64 GB\",\n",
" shebang=\"#!/bin/bash\",\n",
" account=\"matgen\",\n",
" walltime=\"02:00:00\",\n",
" job_mem=\"0\",\n",
" job_script_prologue=[\n",
" \"source ~/.bashrc\",\n",
" \"module load python\",\n",
" \"source activate /pscratch/sd/c/cyrusyc/.conda/mlip-arena\",\n",
" ],\n",
" job_directives_skip=[\"-n\", \"--cpus-per-task\", \"-J\"],\n",
" job_extra_directives=[\n",
" \"-J combustion-water\",\n",
" \"-q regular\",\n",
" f\"-N {nodes_per_alloc}\",\n",
" \"-C gpu\",\n",
" f\"-G {gpus_per_alloc}\",\n",
" f\"--exclusive\",\n",
" # \"--time-min=00:30:00\",\n",
" # \"--comment=1-00:00:00\",\n",
" # \"--signal=B:USR1@60\",\n",
" # \"--requeue\",\n",
" # \"--open-mode=append\"\n",
" ],\n",
" death_timeout=86400\n",
")\n",
"\n",
"\n",
"cluster = SLURMCluster(**cluster_kwargs)\n",
"print(cluster.job_script())\n",
"cluster.adapt(minimum_jobs=10, maximum_jobs=11)\n",
"client = Client(cluster)"
]
},
{
"cell_type": "code",
"execution_count": 4,
"metadata": {},
"outputs": [],
"source": [
"@flow(task_runner=DaskTaskRunner(address=client.scheduler.address), log_prints=True)\n",
"def combustion(atoms: Atoms):\n",
" futures = []\n",
"\n",
" for model in MLIPEnum:\n",
" future = MD.submit(\n",
" atoms=atoms,\n",
" calculator_name=model,\n",
" calculator_kwargs=None,\n",
" ensemble=\"nvt\",\n",
" dynamics=\"nose-hoover\",\n",
" time_step=None,\n",
" ase_md_kwargs=dict(ttime=25 * units.fs, pfactor=None),\n",
" total_time=1000_000,\n",
" temperature=[300, 3000, 3000, 300],\n",
" pressure=None,\n",
" mb_velocity_seed=0,\n",
" traj_file=Path(REGISTRY[model.name][\"family\"])\n",
" / f\"{model.name}_{atoms.get_chemical_formula()}.traj\",\n",
" traj_interval=1000,\n",
" restart=True,\n",
" )\n",
"\n",
" futures.append(future)\n",
" \n",
" return [future.result() for future in futures]"
]
},
{
"cell_type": "code",
"execution_count": 5,
"metadata": {
"tags": []
},
"outputs": [
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">23:19:58.587 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | prefect.engine - Created flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'tangerine-mussel'</span> for flow<span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\"> 'combustion'</span>\n",
"</pre>\n"
],
"text/plain": [
"23:19:58.587 | \u001b[36mINFO\u001b[0m | prefect.engine - Created flow run\u001b[35m 'tangerine-mussel'\u001b[0m for flow\u001b[1;35m 'combustion'\u001b[0m\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">23:19:58.592 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'tangerine-mussel'</span> - View at <span style=\"color: #0000ff; text-decoration-color: #0000ff\">https://app.prefect.cloud/account/f7d40474-9362-4bfa-8950-ee6a43ec00f3/workspace/d4bb0913-5f5e-49f7-bfc5-06509088baeb/flow-runs/flow-run/ea339a90-929f-491d-bf23-e257c925ad6b</span>\n",
"</pre>\n"
],
"text/plain": [
"23:19:58.592 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - View at \u001b[94mhttps://app.prefect.cloud/account/f7d40474-9362-4bfa-8950-ee6a43ec00f3/workspace/d4bb0913-5f5e-49f7-bfc5-06509088baeb/flow-runs/flow-run/ea339a90-929f-491d-bf23-e257c925ad6b\u001b[0m\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">23:19:58.593 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | prefect.task_runner.dask - Connecting to an existing Dask cluster at tcp://128.55.64.18:43951\n",
"</pre>\n"
],
"text/plain": [
"23:19:58.593 | \u001b[36mINFO\u001b[0m | prefect.task_runner.dask - Connecting to an existing Dask cluster at tcp://128.55.64.18:43951\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">23:19:58.599 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | prefect.task_runner.dask - The Dask dashboard is available at <span style=\"color: #0000ff; text-decoration-color: #0000ff\">http://128.55.64.18:8787/status</span>\n",
"</pre>\n"
],
"text/plain": [
"23:19:58.599 | \u001b[36mINFO\u001b[0m | prefect.task_runner.dask - The Dask dashboard is available at \u001b[94mhttp://128.55.64.18:8787/status\u001b[0m\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">23:19:59.454 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'tangerine-mussel'</span> - Created task run 'md-2' for task 'md'\n",
"</pre>\n"
],
"text/plain": [
"23:19:59.454 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Created task run 'md-2' for task 'md'\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">23:19:59.484 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'tangerine-mussel'</span> - Created task run 'md-6' for task 'md'\n",
"</pre>\n"
],
"text/plain": [
"23:19:59.484 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Created task run 'md-6' for task 'md'\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">23:19:59.488 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'tangerine-mussel'</span> - Created task run 'md-3' for task 'md'\n",
"</pre>\n"
],
"text/plain": [
"23:19:59.488 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Created task run 'md-3' for task 'md'\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">23:19:59.491 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'tangerine-mussel'</span> - Created task run 'md-5' for task 'md'\n",
"</pre>\n"
],
"text/plain": [
"23:19:59.491 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Created task run 'md-5' for task 'md'\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">23:19:59.494 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'tangerine-mussel'</span> - Created task run 'md-9' for task 'md'\n",
"</pre>\n"
],
"text/plain": [
"23:19:59.494 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Created task run 'md-9' for task 'md'\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">23:19:59.497 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'tangerine-mussel'</span> - Created task run 'md-1' for task 'md'\n",
"</pre>\n"
],
"text/plain": [
"23:19:59.497 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Created task run 'md-1' for task 'md'\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">23:19:59.646 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'tangerine-mussel'</span> - Created task run 'md-0' for task 'md'\n",
"</pre>\n"
],
"text/plain": [
"23:19:59.646 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Created task run 'md-0' for task 'md'\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">23:19:59.938 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'tangerine-mussel'</span> - Created task run 'md-7' for task 'md'\n",
"</pre>\n"
],
"text/plain": [
"23:19:59.938 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Created task run 'md-7' for task 'md'\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">23:20:00.111 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'tangerine-mussel'</span> - Submitted task run 'md-5' for execution.\n",
"</pre>\n"
],
"text/plain": [
"23:20:00.111 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Submitted task run 'md-5' for execution.\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">23:20:00.119 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'tangerine-mussel'</span> - Created task run 'md-8' for task 'md'\n",
"</pre>\n"
],
"text/plain": [
"23:20:00.119 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Created task run 'md-8' for task 'md'\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">23:20:00.125 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'tangerine-mussel'</span> - Submitted task run 'md-8' for execution.\n",
"</pre>\n"
],
"text/plain": [
"23:20:00.125 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Submitted task run 'md-8' for execution.\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">23:20:00.131 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'tangerine-mussel'</span> - Created task run 'md-4' for task 'md'\n",
"</pre>\n"
],
"text/plain": [
"23:20:00.131 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Created task run 'md-4' for task 'md'\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">23:20:00.137 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'tangerine-mussel'</span> - Submitted task run 'md-4' for execution.\n",
"</pre>\n"
],
"text/plain": [
"23:20:00.137 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Submitted task run 'md-4' for execution.\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">23:20:00.154 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'tangerine-mussel'</span> - Submitted task run 'md-6' for execution.\n",
"</pre>\n"
],
"text/plain": [
"23:20:00.154 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Submitted task run 'md-6' for execution.\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">23:20:00.205 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'tangerine-mussel'</span> - Submitted task run 'md-0' for execution.\n",
"</pre>\n"
],
"text/plain": [
"23:20:00.205 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Submitted task run 'md-0' for execution.\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">23:20:00.212 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'tangerine-mussel'</span> - Submitted task run 'md-1' for execution.\n",
"</pre>\n"
],
"text/plain": [
"23:20:00.212 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Submitted task run 'md-1' for execution.\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">23:20:00.283 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'tangerine-mussel'</span> - Submitted task run 'md-2' for execution.\n",
"</pre>\n"
],
"text/plain": [
"23:20:00.283 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Submitted task run 'md-2' for execution.\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">23:20:00.291 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'tangerine-mussel'</span> - Submitted task run 'md-9' for execution.\n",
"</pre>\n"
],
"text/plain": [
"23:20:00.291 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Submitted task run 'md-9' for execution.\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">23:20:00.400 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'tangerine-mussel'</span> - Submitted task run 'md-3' for execution.\n",
"</pre>\n"
],
"text/plain": [
"23:20:00.400 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Submitted task run 'md-3' for execution.\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">23:20:00.554 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'tangerine-mussel'</span> - Submitted task run 'md-7' for execution.\n",
"</pre>\n"
],
"text/plain": [
"23:20:00.554 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Submitted task run 'md-7' for execution.\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">03:54:04.823 | <span style=\"color: #d70000; text-decoration-color: #d70000\">ERROR</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'tangerine-mussel'</span> - Encountered exception during execution:\n",
"Traceback (most recent call last):\n",
" File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/engine.py\", line 867, in orchestrate_flow_run\n",
" result = await flow_call.aresult()\n",
" ^^^^^^^^^^^^^^^^^^^^^^^^^\n",
" File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 327, in aresult\n",
" return await asyncio.wrap_future(self.future)\n",
" ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
" File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 352, in _run_sync\n",
" result = self.fn(*self.args, **self.kwargs)\n",
" ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
" File \"/tmp/ipykernel_2266116/1920202683.py\", line 26, in combustion\n",
" return [future.result() for future in futures]\n",
" ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
" File \"/tmp/ipykernel_2266116/1920202683.py\", line 26, in <listcomp>\n",
" return [future.result() for future in futures]\n",
" ^^^^^^^^^^^^^^^\n",
" File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/futures.py\", line 228, in result\n",
" return from_sync.call_soon_in_loop_thread(result).result()\n",
" ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
" File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 318, in result\n",
" return self.future.result(timeout=timeout)\n",
" ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
" File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 188, in result\n",
" return self.__get_result()\n",
" ^^^^^^^^^^^^^^^^^^^\n",
" File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/concurrent/futures/_base.py\", line 401, in __get_result\n",
" raise self._exception\n",
" File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 389, in _run_async\n",
" result = await coro\n",
" ^^^^^^^^^^\n",
" File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/futures.py\", line 237, in _result\n",
" return await final_state.result(raise_on_failure=raise_on_failure, fetch=True)\n",
" ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
" File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/states.py\", line 91, in _get_state_result\n",
" raise await get_state_exception(state)\n",
" File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect_dask/task_runners.py\", line 311, in wait\n",
" return await future.result(timeout=timeout)\n",
" ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
" File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/distributed/client.py\", line 336, in _result\n",
" raise exc.with_traceback(tb)\n",
"distributed.scheduler.KilledWorker: Attempted to run task 'md-2-9b52cfa3e22647de99659385eca3d3f2-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.66.32:43067. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see <span style=\"color: #0000ff; text-decoration-color: #0000ff\">https://distributed.dask.org/en/stable/killed.html.</span>\n",
"</pre>\n"
],
"text/plain": [
"03:54:04.823 | \u001b[38;5;160mERROR\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Encountered exception during execution:\n",
"Traceback (most recent call last):\n",
" File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/engine.py\", line 867, in orchestrate_flow_run\n",
" result = await flow_call.aresult()\n",
" ^^^^^^^^^^^^^^^^^^^^^^^^^\n",
" File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 327, in aresult\n",
" return await asyncio.wrap_future(self.future)\n",
" ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
" File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 352, in _run_sync\n",
" result = self.fn(*self.args, **self.kwargs)\n",
" ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
" File \"/tmp/ipykernel_2266116/1920202683.py\", line 26, in combustion\n",
" return [future.result() for future in futures]\n",
" ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
" File \"/tmp/ipykernel_2266116/1920202683.py\", line 26, in <listcomp>\n",
" return [future.result() for future in futures]\n",
" ^^^^^^^^^^^^^^^\n",
" File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/futures.py\", line 228, in result\n",
" return from_sync.call_soon_in_loop_thread(result).result()\n",
" ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
" File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 318, in result\n",
" return self.future.result(timeout=timeout)\n",
" ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
" File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 188, in result\n",
" return self.__get_result()\n",
" ^^^^^^^^^^^^^^^^^^^\n",
" File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/concurrent/futures/_base.py\", line 401, in __get_result\n",
" raise self._exception\n",
" File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 389, in _run_async\n",
" result = await coro\n",
" ^^^^^^^^^^\n",
" File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/futures.py\", line 237, in _result\n",
" return await final_state.result(raise_on_failure=raise_on_failure, fetch=True)\n",
" ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
" File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/states.py\", line 91, in _get_state_result\n",
" raise await get_state_exception(state)\n",
" File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect_dask/task_runners.py\", line 311, in wait\n",
" return await future.result(timeout=timeout)\n",
" ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
" File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/distributed/client.py\", line 336, in _result\n",
" raise exc.with_traceback(tb)\n",
"distributed.scheduler.KilledWorker: Attempted to run task 'md-2-9b52cfa3e22647de99659385eca3d3f2-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.66.32:43067. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see \u001b[94mhttps://distributed.dask.org/en/stable/killed.html.\u001b[0m\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">05:57:03.100 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Task run 'md-2' - Crash detected! Execution was interrupted by an unexpected exception: KilledWorker: Attempted to run task 'md-2-9b52cfa3e22647de99659385eca3d3f2-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.66.32:43067. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see <span style=\"color: #0000ff; text-decoration-color: #0000ff\">https://distributed.dask.org/en/stable/killed.html.</span>\n",
"</pre>\n"
],
"text/plain": [
"05:57:03.100 | \u001b[36mINFO\u001b[0m | Task run 'md-2' - Crash detected! Execution was interrupted by an unexpected exception: KilledWorker: Attempted to run task 'md-2-9b52cfa3e22647de99659385eca3d3f2-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.66.32:43067. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see \u001b[94mhttps://distributed.dask.org/en/stable/killed.html.\u001b[0m\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">05:57:03.472 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Task run 'md-5' - Crash detected! Execution was interrupted by an unexpected exception: KilledWorker: Attempted to run task 'md-5-2a33088343d64b66b612e4145ffaf870-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.66.32:43067. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see <span style=\"color: #0000ff; text-decoration-color: #0000ff\">https://distributed.dask.org/en/stable/killed.html.</span>\n",
"</pre>\n"
],
"text/plain": [
"05:57:03.472 | \u001b[36mINFO\u001b[0m | Task run 'md-5' - Crash detected! Execution was interrupted by an unexpected exception: KilledWorker: Attempted to run task 'md-5-2a33088343d64b66b612e4145ffaf870-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.66.32:43067. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see \u001b[94mhttps://distributed.dask.org/en/stable/killed.html.\u001b[0m\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">05:57:03.991 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Task run 'md-6' - Crash detected! Execution was interrupted by an unexpected exception: KilledWorker: Attempted to run task 'md-6-a575c0cc3b1e4fc984560ff101dbfc6c-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.69.100:45983. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see <span style=\"color: #0000ff; text-decoration-color: #0000ff\">https://distributed.dask.org/en/stable/killed.html.</span>\n",
"</pre>\n"
],
"text/plain": [
"05:57:03.991 | \u001b[36mINFO\u001b[0m | Task run 'md-6' - Crash detected! Execution was interrupted by an unexpected exception: KilledWorker: Attempted to run task 'md-6-a575c0cc3b1e4fc984560ff101dbfc6c-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.69.100:45983. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see \u001b[94mhttps://distributed.dask.org/en/stable/killed.html.\u001b[0m\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">05:57:04.333 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Task run 'md-7' - Crash detected! Execution was interrupted by an unexpected exception: KilledWorker: Attempted to run task 'md-7-40b7b4ede41745e29d5c5fd0cc4d9e42-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.68.6:39739. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see <span style=\"color: #0000ff; text-decoration-color: #0000ff\">https://distributed.dask.org/en/stable/killed.html.</span>\n",
"</pre>\n"
],
"text/plain": [
"05:57:04.333 | \u001b[36mINFO\u001b[0m | Task run 'md-7' - Crash detected! Execution was interrupted by an unexpected exception: KilledWorker: Attempted to run task 'md-7-40b7b4ede41745e29d5c5fd0cc4d9e42-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.68.6:39739. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see \u001b[94mhttps://distributed.dask.org/en/stable/killed.html.\u001b[0m\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">05:57:04.976 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Task run 'md-8' - Crash detected! Execution was interrupted by an unexpected exception: KilledWorker: Attempted to run task 'md-8-bcd5e0bb82854952b2c5c430d4c2e7e8-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.66.238:37065. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see <span style=\"color: #0000ff; text-decoration-color: #0000ff\">https://distributed.dask.org/en/stable/killed.html.</span>\n",
"</pre>\n"
],
"text/plain": [
"05:57:04.976 | \u001b[36mINFO\u001b[0m | Task run 'md-8' - Crash detected! Execution was interrupted by an unexpected exception: KilledWorker: Attempted to run task 'md-8-bcd5e0bb82854952b2c5c430d4c2e7e8-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.66.238:37065. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see \u001b[94mhttps://distributed.dask.org/en/stable/killed.html.\u001b[0m\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">05:57:05.435 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Task run 'md-9' - Crash detected! Execution was interrupted by an unexpected exception: KilledWorker: Attempted to run task 'md-9-f98b1f7c61c749c8b67cd669517a49bd-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.65.221:34843. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see <span style=\"color: #0000ff; text-decoration-color: #0000ff\">https://distributed.dask.org/en/stable/killed.html.</span>\n",
"</pre>\n"
],
"text/plain": [
"05:57:05.435 | \u001b[36mINFO\u001b[0m | Task run 'md-9' - Crash detected! Execution was interrupted by an unexpected exception: KilledWorker: Attempted to run task 'md-9-f98b1f7c61c749c8b67cd669517a49bd-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.65.221:34843. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see \u001b[94mhttps://distributed.dask.org/en/stable/killed.html.\u001b[0m\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">05:57:05.840 | <span style=\"color: #d70000; text-decoration-color: #d70000\">ERROR</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'tangerine-mussel'</span> - Finished in state <span style=\"color: #d70000; text-decoration-color: #d70000\">Failed</span>(\"Flow run encountered an exception. KilledWorker: Attempted to run task 'md-2-9b52cfa3e22647de99659385eca3d3f2-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.66.32:43067. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see <span style=\"color: #0000ff; text-decoration-color: #0000ff\">https://distributed.dask.org/en/stable/killed.html.</span>\")\n",
"</pre>\n"
],
"text/plain": [
"05:57:05.840 | \u001b[38;5;160mERROR\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Finished in state \u001b[38;5;160mFailed\u001b[0m(\"Flow run encountered an exception. KilledWorker: Attempted to run task 'md-2-9b52cfa3e22647de99659385eca3d3f2-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.66.32:43067. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see \u001b[94mhttps://distributed.dask.org/en/stable/killed.html.\u001b[0m\")\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"ename": "KilledWorker",
"evalue": "Attempted to run task 'md-2-9b52cfa3e22647de99659385eca3d3f2-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.66.32:43067. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see https://distributed.dask.org/en/stable/killed.html.",
"output_type": "error",
"traceback": [
"\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
"\u001b[0;31mKilledWorker\u001b[0m Traceback (most recent call last)",
"Cell \u001b[0;32mIn[5], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m results \u001b[38;5;241m=\u001b[39m \u001b[43mcombustion\u001b[49m\u001b[43m(\u001b[49m\u001b[43matoms\u001b[49m\u001b[43m)\u001b[49m\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/flows.py:1224\u001b[0m, in \u001b[0;36mFlow.__call__\u001b[0;34m(self, return_state, wait_for, *args, **kwargs)\u001b[0m\n\u001b[1;32m 1219\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m task_viz_tracker:\n\u001b[1;32m 1220\u001b[0m \u001b[38;5;66;03m# this is a subflow, for now return a single task and do not go further\u001b[39;00m\n\u001b[1;32m 1221\u001b[0m \u001b[38;5;66;03m# we can add support for exploring subflows for tasks in the future.\u001b[39;00m\n\u001b[1;32m 1222\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m track_viz_task(\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39misasync, \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mname, parameters)\n\u001b[0;32m-> 1224\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43menter_flow_run_engine_from_flow_call\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m 1225\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1226\u001b[0m \u001b[43m \u001b[49m\u001b[43mparameters\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1227\u001b[0m \u001b[43m \u001b[49m\u001b[43mwait_for\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mwait_for\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1228\u001b[0m \u001b[43m \u001b[49m\u001b[43mreturn_type\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mreturn_type\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1229\u001b[0m \u001b[43m\u001b[49m\u001b[43m)\u001b[49m\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/engine.py:297\u001b[0m, in \u001b[0;36menter_flow_run_engine_from_flow_call\u001b[0;34m(flow, parameters, wait_for, return_type)\u001b[0m\n\u001b[1;32m 290\u001b[0m retval \u001b[38;5;241m=\u001b[39m from_async\u001b[38;5;241m.\u001b[39mwait_for_call_in_loop_thread(\n\u001b[1;32m 291\u001b[0m begin_run,\n\u001b[1;32m 292\u001b[0m done_callbacks\u001b[38;5;241m=\u001b[39mdone_callbacks,\n\u001b[1;32m 293\u001b[0m contexts\u001b[38;5;241m=\u001b[39mcontexts,\n\u001b[1;32m 294\u001b[0m )\n\u001b[1;32m 296\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[0;32m--> 297\u001b[0m retval \u001b[38;5;241m=\u001b[39m \u001b[43mfrom_sync\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mwait_for_call_in_loop_thread\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m 298\u001b[0m \u001b[43m \u001b[49m\u001b[43mbegin_run\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 299\u001b[0m \u001b[43m \u001b[49m\u001b[43mdone_callbacks\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mdone_callbacks\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 300\u001b[0m \u001b[43m \u001b[49m\u001b[43mcontexts\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mcontexts\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 301\u001b[0m \u001b[43m \u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 303\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m retval\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/api.py:243\u001b[0m, in \u001b[0;36mfrom_sync.wait_for_call_in_loop_thread\u001b[0;34m(_from_sync__call, timeout, done_callbacks, contexts)\u001b[0m\n\u001b[1;32m 241\u001b[0m stack\u001b[38;5;241m.\u001b[39menter_context(context)\n\u001b[1;32m 242\u001b[0m waiter\u001b[38;5;241m.\u001b[39mwait()\n\u001b[0;32m--> 243\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43mcall\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mresult\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py:318\u001b[0m, in \u001b[0;36mCall.result\u001b[0;34m(self, timeout)\u001b[0m\n\u001b[1;32m 312\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mresult\u001b[39m(\u001b[38;5;28mself\u001b[39m, timeout: Optional[\u001b[38;5;28mfloat\u001b[39m] \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mNone\u001b[39;00m) \u001b[38;5;241m-\u001b[39m\u001b[38;5;241m>\u001b[39m T:\n\u001b[1;32m 313\u001b[0m \u001b[38;5;250m \u001b[39m\u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m 314\u001b[0m \u001b[38;5;124;03m Wait for the result of the call.\u001b[39;00m\n\u001b[1;32m 315\u001b[0m \n\u001b[1;32m 316\u001b[0m \u001b[38;5;124;03m Not safe for use from asynchronous contexts.\u001b[39;00m\n\u001b[1;32m 317\u001b[0m \u001b[38;5;124;03m \"\"\"\u001b[39;00m\n\u001b[0;32m--> 318\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mfuture\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mresult\u001b[49m\u001b[43m(\u001b[49m\u001b[43mtimeout\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mtimeout\u001b[49m\u001b[43m)\u001b[49m\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py:179\u001b[0m, in \u001b[0;36mFuture.result\u001b[0;34m(self, timeout)\u001b[0m\n\u001b[1;32m 177\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m CancelledError()\n\u001b[1;32m 178\u001b[0m \u001b[38;5;28;01melif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_state \u001b[38;5;241m==\u001b[39m FINISHED:\n\u001b[0;32m--> 179\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m__get_result\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 181\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_condition\u001b[38;5;241m.\u001b[39mwait(timeout)\n\u001b[1;32m 183\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_state \u001b[38;5;129;01min\u001b[39;00m [CANCELLED, CANCELLED_AND_NOTIFIED]:\n\u001b[1;32m 184\u001b[0m \u001b[38;5;66;03m# Raise Prefect cancelled error instead of\u001b[39;00m\n\u001b[1;32m 185\u001b[0m \u001b[38;5;66;03m# `concurrent.futures._base.CancelledError`\u001b[39;00m\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/concurrent/futures/_base.py:401\u001b[0m, in \u001b[0;36mFuture.__get_result\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 399\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_exception:\n\u001b[1;32m 400\u001b[0m \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[0;32m--> 401\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_exception\n\u001b[1;32m 402\u001b[0m \u001b[38;5;28;01mfinally\u001b[39;00m:\n\u001b[1;32m 403\u001b[0m \u001b[38;5;66;03m# Break a reference cycle with the exception in self._exception\u001b[39;00m\n\u001b[1;32m 404\u001b[0m \u001b[38;5;28mself\u001b[39m \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mNone\u001b[39;00m\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py:389\u001b[0m, in \u001b[0;36mCall._run_async\u001b[0;34m(***failed resolving arguments***)\u001b[0m\n\u001b[1;32m 387\u001b[0m \u001b[38;5;28;01mwith\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mfuture\u001b[38;5;241m.\u001b[39menforce_async_deadline() \u001b[38;5;28;01mas\u001b[39;00m cancel_scope:\n\u001b[1;32m 388\u001b[0m \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[0;32m--> 389\u001b[0m result \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mawait\u001b[39;00m coro\n\u001b[1;32m 390\u001b[0m \u001b[38;5;28;01mfinally\u001b[39;00m:\n\u001b[1;32m 391\u001b[0m \u001b[38;5;66;03m# Forget this call's arguments in order to free up any memory\u001b[39;00m\n\u001b[1;32m 392\u001b[0m \u001b[38;5;66;03m# that may be referenced by them; after a call has happened,\u001b[39;00m\n\u001b[1;32m 393\u001b[0m \u001b[38;5;66;03m# there's no need to keep a reference to them\u001b[39;00m\n\u001b[1;32m 394\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39margs \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mNone\u001b[39;00m\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/client/utilities.py:78\u001b[0m, in \u001b[0;36minject_client.<locals>.with_injected_client\u001b[0;34m(*args, **kwargs)\u001b[0m\n\u001b[1;32m 76\u001b[0m \u001b[38;5;28;01masync\u001b[39;00m \u001b[38;5;28;01mwith\u001b[39;00m context \u001b[38;5;28;01mas\u001b[39;00m new_client:\n\u001b[1;32m 77\u001b[0m kwargs\u001b[38;5;241m.\u001b[39msetdefault(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mclient\u001b[39m\u001b[38;5;124m\"\u001b[39m, new_client \u001b[38;5;129;01mor\u001b[39;00m client)\n\u001b[0;32m---> 78\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;01mawait\u001b[39;00m fn(\u001b[38;5;241m*\u001b[39margs, \u001b[38;5;241m*\u001b[39m\u001b[38;5;241m*\u001b[39mkwargs)\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/engine.py:400\u001b[0m, in \u001b[0;36mcreate_then_begin_flow_run\u001b[0;34m(flow, parameters, wait_for, return_type, client, user_thread)\u001b[0m\n\u001b[1;32m 398\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m state\n\u001b[1;32m 399\u001b[0m \u001b[38;5;28;01melif\u001b[39;00m return_type \u001b[38;5;241m==\u001b[39m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mresult\u001b[39m\u001b[38;5;124m\"\u001b[39m:\n\u001b[0;32m--> 400\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;01mawait\u001b[39;00m state\u001b[38;5;241m.\u001b[39mresult(fetch\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mTrue\u001b[39;00m)\n\u001b[1;32m 401\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m 402\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mValueError\u001b[39;00m(\u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mInvalid return type for flow engine \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mreturn_type\u001b[38;5;132;01m!r}\u001b[39;00m\u001b[38;5;124m.\u001b[39m\u001b[38;5;124m\"\u001b[39m)\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/states.py:91\u001b[0m, in \u001b[0;36m_get_state_result\u001b[0;34m(state, raise_on_failure)\u001b[0m\n\u001b[1;32m 84\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m UnfinishedRun(\n\u001b[1;32m 85\u001b[0m \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mRun is in \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mstate\u001b[38;5;241m.\u001b[39mtype\u001b[38;5;241m.\u001b[39mname\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m state, its result is not available.\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 86\u001b[0m )\n\u001b[1;32m 88\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m raise_on_failure \u001b[38;5;129;01mand\u001b[39;00m (\n\u001b[1;32m 89\u001b[0m state\u001b[38;5;241m.\u001b[39mis_crashed() \u001b[38;5;129;01mor\u001b[39;00m state\u001b[38;5;241m.\u001b[39mis_failed() \u001b[38;5;129;01mor\u001b[39;00m state\u001b[38;5;241m.\u001b[39mis_cancelled()\n\u001b[1;32m 90\u001b[0m ):\n\u001b[0;32m---> 91\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;28;01mawait\u001b[39;00m get_state_exception(state)\n\u001b[1;32m 93\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(state\u001b[38;5;241m.\u001b[39mdata, DataDocument):\n\u001b[1;32m 94\u001b[0m result \u001b[38;5;241m=\u001b[39m result_from_state_with_data_document(\n\u001b[1;32m 95\u001b[0m state, raise_on_failure\u001b[38;5;241m=\u001b[39mraise_on_failure\n\u001b[1;32m 96\u001b[0m )\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/engine.py:867\u001b[0m, in \u001b[0;36morchestrate_flow_run\u001b[0;34m(flow, flow_run, parameters, wait_for, interruptible, client, partial_flow_run_context, user_thread)\u001b[0m\n\u001b[1;32m 862\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m 863\u001b[0m from_async\u001b[38;5;241m.\u001b[39mcall_soon_in_new_thread(\n\u001b[1;32m 864\u001b[0m flow_call, timeout\u001b[38;5;241m=\u001b[39mflow\u001b[38;5;241m.\u001b[39mtimeout_seconds\n\u001b[1;32m 865\u001b[0m )\n\u001b[0;32m--> 867\u001b[0m result \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mawait\u001b[39;00m flow_call\u001b[38;5;241m.\u001b[39maresult()\n\u001b[1;32m 869\u001b[0m waited_for_task_runs \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mawait\u001b[39;00m wait_for_task_runs_and_report_crashes(\n\u001b[1;32m 870\u001b[0m flow_run_context\u001b[38;5;241m.\u001b[39mtask_run_futures, client\u001b[38;5;241m=\u001b[39mclient\n\u001b[1;32m 871\u001b[0m )\n\u001b[1;32m 872\u001b[0m \u001b[38;5;28;01mexcept\u001b[39;00m PausedRun \u001b[38;5;28;01mas\u001b[39;00m exc:\n\u001b[1;32m 873\u001b[0m \u001b[38;5;66;03m# could get raised either via utility or by returning Paused from a task run\u001b[39;00m\n\u001b[1;32m 874\u001b[0m \u001b[38;5;66;03m# if a task run pauses, we set its state as the flow's state\u001b[39;00m\n\u001b[1;32m 875\u001b[0m \u001b[38;5;66;03m# to preserve reschedule and timeout behavior\u001b[39;00m\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py:327\u001b[0m, in \u001b[0;36mCall.aresult\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 321\u001b[0m \u001b[38;5;250m\u001b[39m\u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m 322\u001b[0m \u001b[38;5;124;03mWait for the result of the call.\u001b[39;00m\n\u001b[1;32m 323\u001b[0m \n\u001b[1;32m 324\u001b[0m \u001b[38;5;124;03mFor use from asynchronous contexts.\u001b[39;00m\n\u001b[1;32m 325\u001b[0m \u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m 326\u001b[0m \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[0;32m--> 327\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;01mawait\u001b[39;00m asyncio\u001b[38;5;241m.\u001b[39mwrap_future(\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mfuture)\n\u001b[1;32m 328\u001b[0m \u001b[38;5;28;01mexcept\u001b[39;00m asyncio\u001b[38;5;241m.\u001b[39mCancelledError \u001b[38;5;28;01mas\u001b[39;00m exc:\n\u001b[1;32m 329\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m CancelledError() \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mexc\u001b[39;00m\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py:352\u001b[0m, in \u001b[0;36mCall._run_sync\u001b[0;34m(***failed resolving arguments***)\u001b[0m\n\u001b[1;32m 350\u001b[0m \u001b[38;5;28;01mwith\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mfuture\u001b[38;5;241m.\u001b[39menforce_sync_deadline() \u001b[38;5;28;01mas\u001b[39;00m cancel_scope:\n\u001b[1;32m 351\u001b[0m \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[0;32m--> 352\u001b[0m result \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mfn\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43margs\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mkwargs\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 353\u001b[0m \u001b[38;5;28;01mfinally\u001b[39;00m:\n\u001b[1;32m 354\u001b[0m \u001b[38;5;66;03m# Forget this call's arguments in order to free up any memory\u001b[39;00m\n\u001b[1;32m 355\u001b[0m \u001b[38;5;66;03m# that may be referenced by them; after a call has happened,\u001b[39;00m\n\u001b[1;32m 356\u001b[0m \u001b[38;5;66;03m# there's no need to keep a reference to them\u001b[39;00m\n\u001b[1;32m 357\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39margs \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mNone\u001b[39;00m\n",
"Cell \u001b[0;32mIn[4], line 26\u001b[0m, in \u001b[0;36mcombustion\u001b[0;34m(atoms)\u001b[0m\n\u001b[1;32m 6\u001b[0m future \u001b[38;5;241m=\u001b[39m MD\u001b[38;5;241m.\u001b[39msubmit(\n\u001b[1;32m 7\u001b[0m atoms\u001b[38;5;241m=\u001b[39matoms,\n\u001b[1;32m 8\u001b[0m calculator_name\u001b[38;5;241m=\u001b[39mmodel,\n\u001b[0;32m (...)\u001b[0m\n\u001b[1;32m 21\u001b[0m restart\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mTrue\u001b[39;00m,\n\u001b[1;32m 22\u001b[0m )\n\u001b[1;32m 24\u001b[0m futures\u001b[38;5;241m.\u001b[39mappend(future)\n\u001b[0;32m---> 26\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43m[\u001b[49m\u001b[43mfuture\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mresult\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43;01mfor\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mfuture\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;129;43;01min\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mfutures\u001b[49m\u001b[43m]\u001b[49m\n",
"Cell \u001b[0;32mIn[4], line 26\u001b[0m, in \u001b[0;36m<listcomp>\u001b[0;34m(.0)\u001b[0m\n\u001b[1;32m 6\u001b[0m future \u001b[38;5;241m=\u001b[39m MD\u001b[38;5;241m.\u001b[39msubmit(\n\u001b[1;32m 7\u001b[0m atoms\u001b[38;5;241m=\u001b[39matoms,\n\u001b[1;32m 8\u001b[0m calculator_name\u001b[38;5;241m=\u001b[39mmodel,\n\u001b[0;32m (...)\u001b[0m\n\u001b[1;32m 21\u001b[0m restart\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mTrue\u001b[39;00m,\n\u001b[1;32m 22\u001b[0m )\n\u001b[1;32m 24\u001b[0m futures\u001b[38;5;241m.\u001b[39mappend(future)\n\u001b[0;32m---> 26\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m [\u001b[43mfuture\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mresult\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m \u001b[38;5;28;01mfor\u001b[39;00m future \u001b[38;5;129;01min\u001b[39;00m futures]\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/futures.py:228\u001b[0m, in \u001b[0;36mPrefectFuture.result\u001b[0;34m(self, timeout, raise_on_failure)\u001b[0m\n\u001b[1;32m 226\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m from_async\u001b[38;5;241m.\u001b[39mcall_soon_in_loop_thread(result)\u001b[38;5;241m.\u001b[39maresult()\n\u001b[1;32m 227\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[0;32m--> 228\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43mfrom_sync\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mcall_soon_in_loop_thread\u001b[49m\u001b[43m(\u001b[49m\u001b[43mresult\u001b[49m\u001b[43m)\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mresult\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py:318\u001b[0m, in \u001b[0;36mCall.result\u001b[0;34m(self, timeout)\u001b[0m\n\u001b[1;32m 312\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mresult\u001b[39m(\u001b[38;5;28mself\u001b[39m, timeout: Optional[\u001b[38;5;28mfloat\u001b[39m] \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mNone\u001b[39;00m) \u001b[38;5;241m-\u001b[39m\u001b[38;5;241m>\u001b[39m T:\n\u001b[1;32m 313\u001b[0m \u001b[38;5;250m \u001b[39m\u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m 314\u001b[0m \u001b[38;5;124;03m Wait for the result of the call.\u001b[39;00m\n\u001b[1;32m 315\u001b[0m \n\u001b[1;32m 316\u001b[0m \u001b[38;5;124;03m Not safe for use from asynchronous contexts.\u001b[39;00m\n\u001b[1;32m 317\u001b[0m \u001b[38;5;124;03m \"\"\"\u001b[39;00m\n\u001b[0;32m--> 318\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mfuture\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mresult\u001b[49m\u001b[43m(\u001b[49m\u001b[43mtimeout\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mtimeout\u001b[49m\u001b[43m)\u001b[49m\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py:188\u001b[0m, in \u001b[0;36mFuture.result\u001b[0;34m(self, timeout)\u001b[0m\n\u001b[1;32m 186\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m CancelledError()\n\u001b[1;32m 187\u001b[0m \u001b[38;5;28;01melif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_state \u001b[38;5;241m==\u001b[39m FINISHED:\n\u001b[0;32m--> 188\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m__get_result\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 189\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m 190\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mTimeoutError\u001b[39;00m()\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/concurrent/futures/_base.py:401\u001b[0m, in \u001b[0;36mFuture.__get_result\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 399\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_exception:\n\u001b[1;32m 400\u001b[0m \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[0;32m--> 401\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_exception\n\u001b[1;32m 402\u001b[0m \u001b[38;5;28;01mfinally\u001b[39;00m:\n\u001b[1;32m 403\u001b[0m \u001b[38;5;66;03m# Break a reference cycle with the exception in self._exception\u001b[39;00m\n\u001b[1;32m 404\u001b[0m \u001b[38;5;28mself\u001b[39m \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mNone\u001b[39;00m\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py:389\u001b[0m, in \u001b[0;36mCall._run_async\u001b[0;34m(***failed resolving arguments***)\u001b[0m\n\u001b[1;32m 387\u001b[0m \u001b[38;5;28;01mwith\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mfuture\u001b[38;5;241m.\u001b[39menforce_async_deadline() \u001b[38;5;28;01mas\u001b[39;00m cancel_scope:\n\u001b[1;32m 388\u001b[0m \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[0;32m--> 389\u001b[0m result \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mawait\u001b[39;00m coro\n\u001b[1;32m 390\u001b[0m \u001b[38;5;28;01mfinally\u001b[39;00m:\n\u001b[1;32m 391\u001b[0m \u001b[38;5;66;03m# Forget this call's arguments in order to free up any memory\u001b[39;00m\n\u001b[1;32m 392\u001b[0m \u001b[38;5;66;03m# that may be referenced by them; after a call has happened,\u001b[39;00m\n\u001b[1;32m 393\u001b[0m \u001b[38;5;66;03m# there's no need to keep a reference to them\u001b[39;00m\n\u001b[1;32m 394\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39margs \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mNone\u001b[39;00m\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/futures.py:237\u001b[0m, in \u001b[0;36mPrefectFuture._result\u001b[0;34m(self, timeout, raise_on_failure)\u001b[0m\n\u001b[1;32m 235\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;129;01mnot\u001b[39;00m final_state:\n\u001b[1;32m 236\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mTimeoutError\u001b[39;00m(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mCall timed out before task finished.\u001b[39m\u001b[38;5;124m\"\u001b[39m)\n\u001b[0;32m--> 237\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;01mawait\u001b[39;00m final_state\u001b[38;5;241m.\u001b[39mresult(raise_on_failure\u001b[38;5;241m=\u001b[39mraise_on_failure, fetch\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mTrue\u001b[39;00m)\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/states.py:91\u001b[0m, in \u001b[0;36m_get_state_result\u001b[0;34m(state, raise_on_failure)\u001b[0m\n\u001b[1;32m 84\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m UnfinishedRun(\n\u001b[1;32m 85\u001b[0m \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mRun is in \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mstate\u001b[38;5;241m.\u001b[39mtype\u001b[38;5;241m.\u001b[39mname\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m state, its result is not available.\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 86\u001b[0m )\n\u001b[1;32m 88\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m raise_on_failure \u001b[38;5;129;01mand\u001b[39;00m (\n\u001b[1;32m 89\u001b[0m state\u001b[38;5;241m.\u001b[39mis_crashed() \u001b[38;5;129;01mor\u001b[39;00m state\u001b[38;5;241m.\u001b[39mis_failed() \u001b[38;5;129;01mor\u001b[39;00m state\u001b[38;5;241m.\u001b[39mis_cancelled()\n\u001b[1;32m 90\u001b[0m ):\n\u001b[0;32m---> 91\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;28;01mawait\u001b[39;00m get_state_exception(state)\n\u001b[1;32m 93\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(state\u001b[38;5;241m.\u001b[39mdata, DataDocument):\n\u001b[1;32m 94\u001b[0m result \u001b[38;5;241m=\u001b[39m result_from_state_with_data_document(\n\u001b[1;32m 95\u001b[0m state, raise_on_failure\u001b[38;5;241m=\u001b[39mraise_on_failure\n\u001b[1;32m 96\u001b[0m )\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect_dask/task_runners.py:311\u001b[0m, in \u001b[0;36mDaskTaskRunner.wait\u001b[0;34m(self, key, timeout)\u001b[0m\n\u001b[1;32m 309\u001b[0m future \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_get_dask_future(key)\n\u001b[1;32m 310\u001b[0m \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[0;32m--> 311\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;01mawait\u001b[39;00m future\u001b[38;5;241m.\u001b[39mresult(timeout\u001b[38;5;241m=\u001b[39mtimeout)\n\u001b[1;32m 312\u001b[0m \u001b[38;5;28;01mexcept\u001b[39;00m distributed\u001b[38;5;241m.\u001b[39mTimeoutError:\n\u001b[1;32m 313\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;01mNone\u001b[39;00m\n",
"File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/distributed/client.py:336\u001b[0m, in \u001b[0;36mFuture._result\u001b[0;34m(self, raiseit)\u001b[0m\n\u001b[1;32m 334\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m raiseit:\n\u001b[1;32m 335\u001b[0m typ, exc, tb \u001b[38;5;241m=\u001b[39m exc\n\u001b[0;32m--> 336\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m exc\u001b[38;5;241m.\u001b[39mwith_traceback(tb)\n\u001b[1;32m 337\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m 338\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m exc\n",
"\u001b[0;31mKilledWorker\u001b[0m: Attempted to run task 'md-2-9b52cfa3e22647de99659385eca3d3f2-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.66.32:43067. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see https://distributed.dask.org/en/stable/killed.html."
]
}
],
"source": [
"results = combustion(atoms)"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": []
}
],
"metadata": {
"kernelspec": {
"display_name": "mlip-arena",
"language": "python",
"name": "mlip-arena"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.11.8"
},
"widgets": {
"application/vnd.jupyter.widget-state+json": {
"state": {},
"version_major": 2,
"version_minor": 0
}
}
},
"nbformat": 4,
"nbformat_minor": 4
}
|