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1 Parent(s): dba3031

longer combustion trajs, add energy change, reaction energy

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  1. mlip_arena/tasks/combustion/chgnet/hydrogen.json +0 -0
  2. mlip_arena/tasks/combustion/equiformer/hydrogen.json +1 -1
  3. mlip_arena/tasks/combustion/escn/hydrogen.json +0 -0
  4. mlip_arena/tasks/combustion/m3gnet/hydrogen.json +1 -1
  5. mlip_arena/tasks/combustion/mace-mp/hydrogen.json +0 -0
  6. mlip_arena/tasks/combustion/orb/hydrogen.json +0 -0
  7. mlip_arena/tasks/combustion/sevennet/hydrogen.json +0 -0
  8. mlip_arena/tasks/combustion/water.ipynb +93 -77
  9. mlip_arena/tasks/diatomics/run.ipynb +0 -0
  10. serve/tasks/combustion.py +104 -12
  11. serve/tasks/stability.py +2 -1
mlip_arena/tasks/combustion/chgnet/hydrogen.json CHANGED
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mlip_arena/tasks/combustion/equiformer/hydrogen.json CHANGED
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mlip_arena/tasks/combustion/escn/hydrogen.json CHANGED
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mlip_arena/tasks/combustion/m3gnet/hydrogen.json CHANGED
@@ -1 +1 @@
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mlip_arena/tasks/combustion/mace-mp/hydrogen.json CHANGED
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mlip_arena/tasks/combustion/orb/hydrogen.json CHANGED
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mlip_arena/tasks/combustion/sevennet/hydrogen.json CHANGED
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mlip_arena/tasks/combustion/water.ipynb CHANGED
@@ -140,7 +140,7 @@
140
  "source ~/.bashrc\n",
141
  "module load python\n",
142
  "source activate /pscratch/sd/c/cyrusyc/.conda/mlip-arena\n",
143
- "/pscratch/sd/c/cyrusyc/.conda/mlip-arena/bin/python -m distributed.cli.dask_worker tcp://128.55.64.18:39213 --name dummy-name --nthreads 1 --memory-limit 59.60GiB --nanny --death-timeout 86400\n",
144
  "\n"
145
  ]
146
  },
@@ -148,11 +148,14 @@
148
  "name": "stderr",
149
  "output_type": "stream",
150
  "text": [
151
- "2024-09-23 01:13:02,497 - distributed.scheduler - ERROR - Task md-7-afd01641c2bb41f1a26704e2fedf9ab4-1 marked as failed because 4 workers died while trying to run it\n",
152
- "2024-09-23 03:36:38,684 - distributed.scheduler - ERROR - Task md-9-598f71df60d946639d37372b2b5d6dac-1 marked as failed because 4 workers died while trying to run it\n",
153
- "2024-09-23 03:37:55,799 - distributed.scheduler - ERROR - Task md-6-17b6c0960c2c488682ec4cc080e23bef-1 marked as failed because 4 workers died while trying to run it\n",
154
- "2024-09-23 03:57:30,367 - distributed.scheduler - ERROR - Task md-8-bce1a611143e49fc95b28e9c825fc257-1 marked as failed because 4 workers died while trying to run it\n",
155
- "2024-09-23 03:57:59,183 - distributed.scheduler - ERROR - Task md-2-8e508991e36a4969ae355d1b0ed3d34d-1 marked as failed because 4 workers died while trying to run it\n"
 
 
 
156
  ]
157
  }
158
  ],
@@ -193,7 +196,7 @@
193
  "\n",
194
  "cluster = SLURMCluster(**cluster_kwargs)\n",
195
  "print(cluster.job_script())\n",
196
- "cluster.adapt(minimum_jobs=5, maximum_jobs=50)\n",
197
  "client = Client(cluster)"
198
  ]
199
  },
@@ -241,11 +244,11 @@
241
  {
242
  "data": {
243
  "text/html": [
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245
  "</pre>\n"
246
  ],
247
  "text/plain": [
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- "17:24:16.847 | \u001b[36mINFO\u001b[0m | prefect.engine - Created flow run\u001b[35m 'prompt-newt'\u001b[0m for flow\u001b[1;35m 'combustion'\u001b[0m\n"
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250
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251
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@@ -254,11 +257,11 @@
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  "text/plain": [
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- "17:24:16.851 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'prompt-newt'\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/b77168ca-03bd-4e7b-a6af-8993bd96ee64\u001b[0m\n"
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- "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">17:24:17.423 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'prompt-newt'</span> - Created task run 'md-0' for task 'md'\n",
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- "17:24:17.425 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'prompt-newt'\u001b[0m - Created task run 'md-2' for task 'md'\n"
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- "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">17:24:17.427 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'prompt-newt'</span> - Created task run 'md-6' for task 'md'\n",
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- "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">17:24:17.948 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'prompt-newt'</span> - Submitted task run 'md-7' for execution.\n",
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- "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">17:24:18.259 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'prompt-newt'</span> - Submitted task run 'md-8' for execution.\n",
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- "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">17:24:18.281 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'prompt-newt'</span> - Submitted task run 'md-2' for execution.\n",
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  "</pre>\n"
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  ],
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  "text/plain": [
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- "17:24:18.281 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'prompt-newt'\u001b[0m - Submitted task run 'md-2' for execution.\n"
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- "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">03:57:59.188 | <span style=\"color: #d70000; text-decoration-color: #d70000\">ERROR</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'prompt-newt'</span> - Encountered exception during execution:\n",
557
  "Traceback (most recent call last):\n",
558
  " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/engine.py\", line 867, in orchestrate_flow_run\n",
559
  " result = await flow_call.aresult()\n",
@@ -564,10 +567,10 @@
564
  " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 352, in _run_sync\n",
565
  " result = self.fn(*self.args, **self.kwargs)\n",
566
  " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
567
- " File \"/tmp/ipykernel_1275810/1920202683.py\", line 26, in combustion\n",
568
  " return [future.result() for future in futures]\n",
569
  " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
570
- " File \"/tmp/ipykernel_1275810/1920202683.py\", line 26, in &lt;listcomp&gt;\n",
571
  " return [future.result() for future in futures]\n",
572
  " ^^^^^^^^^^^^^^^\n",
573
  " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/futures.py\", line 228, in result\n",
@@ -594,11 +597,11 @@
594
  " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
595
  " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/distributed/client.py\", line 336, in _result\n",
596
  " raise exc.with_traceback(tb)\n",
597
- "distributed.scheduler.KilledWorker: Attempted to run task 'md-2-8e508991e36a4969ae355d1b0ed3d34d-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.67.15:38671. 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",
598
  "</pre>\n"
599
  ],
600
  "text/plain": [
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- "03:57:59.188 | \u001b[38;5;160mERROR\u001b[0m | Flow run\u001b[35m 'prompt-newt'\u001b[0m - Encountered exception during execution:\n",
602
  "Traceback (most recent call last):\n",
603
  " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/engine.py\", line 867, in orchestrate_flow_run\n",
604
  " result = await flow_call.aresult()\n",
@@ -609,10 +612,10 @@
609
  " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 352, in _run_sync\n",
610
  " result = self.fn(*self.args, **self.kwargs)\n",
611
  " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
612
- " File \"/tmp/ipykernel_1275810/1920202683.py\", line 26, in combustion\n",
613
  " return [future.result() for future in futures]\n",
614
  " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
615
- " File \"/tmp/ipykernel_1275810/1920202683.py\", line 26, in <listcomp>\n",
616
  " return [future.result() for future in futures]\n",
617
  " ^^^^^^^^^^^^^^^\n",
618
  " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/futures.py\", line 228, in result\n",
@@ -639,7 +642,7 @@
639
  " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
640
  " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/distributed/client.py\", line 336, in _result\n",
641
  " raise exc.with_traceback(tb)\n",
642
- "distributed.scheduler.KilledWorker: Attempted to run task 'md-2-8e508991e36a4969ae355d1b0ed3d34d-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.67.15:38671. 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"
643
  ]
644
  },
645
  "metadata": {},
@@ -648,11 +651,11 @@
648
  {
649
  "data": {
650
  "text/html": [
651
- "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">03:58:27.163 | <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-2-8e508991e36a4969ae355d1b0ed3d34d-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.67.15:38671. 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",
652
  "</pre>\n"
653
  ],
654
  "text/plain": [
655
- "03:58:27.163 | \u001b[36mINFO\u001b[0m | Task run 'md-2' - Crash detected! Execution was interrupted by an unexpected exception: KilledWorker: Attempted to run task 'md-2-8e508991e36a4969ae355d1b0ed3d34d-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.67.15:38671. 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"
656
  ]
657
  },
658
  "metadata": {},
@@ -661,11 +664,11 @@
661
  {
662
  "data": {
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  "text/html": [
664
- "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">03:58:27.447 | <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-6-17b6c0960c2c488682ec4cc080e23bef-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.82.169:45277. 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",
665
  "</pre>\n"
666
  ],
667
  "text/plain": [
668
- "03:58:27.447 | \u001b[36mINFO\u001b[0m | Task run 'md-6' - Crash detected! Execution was interrupted by an unexpected exception: KilledWorker: Attempted to run task 'md-6-17b6c0960c2c488682ec4cc080e23bef-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.82.169:45277. 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"
669
  ]
670
  },
671
  "metadata": {},
@@ -674,11 +677,11 @@
674
  {
675
  "data": {
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  "text/html": [
677
- "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">03:58:27.714 | <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-afd01641c2bb41f1a26704e2fedf9ab4-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.68.221:42379. 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",
678
  "</pre>\n"
679
  ],
680
  "text/plain": [
681
- "03:58:27.714 | \u001b[36mINFO\u001b[0m | Task run 'md-7' - Crash detected! Execution was interrupted by an unexpected exception: KilledWorker: Attempted to run task 'md-7-afd01641c2bb41f1a26704e2fedf9ab4-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.68.221:42379. 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"
682
  ]
683
  },
684
  "metadata": {},
@@ -687,11 +690,11 @@
687
  {
688
  "data": {
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  "text/html": [
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- "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">03:58:28.024 | <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-bce1a611143e49fc95b28e9c825fc257-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.66.175:34615. 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",
691
  "</pre>\n"
692
  ],
693
  "text/plain": [
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- "03:58:28.024 | \u001b[36mINFO\u001b[0m | Task run 'md-8' - Crash detected! Execution was interrupted by an unexpected exception: KilledWorker: Attempted to run task 'md-8-bce1a611143e49fc95b28e9c825fc257-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.66.175:34615. 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"
695
  ]
696
  },
697
  "metadata": {},
@@ -700,11 +703,11 @@
700
  {
701
  "data": {
702
  "text/html": [
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- "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">03:58:28.301 | <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-9-598f71df60d946639d37372b2b5d6dac-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.66.50:40931. 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",
704
  "</pre>\n"
705
  ],
706
  "text/plain": [
707
- "03:58:28.301 | \u001b[36mINFO\u001b[0m | Task run 'md-9' - Crash detected! Execution was interrupted by an unexpected exception: KilledWorker: Attempted to run task 'md-9-598f71df60d946639d37372b2b5d6dac-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.66.50:40931. 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"
708
  ]
709
  },
710
  "metadata": {},
@@ -713,11 +716,24 @@
713
  {
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  "data": {
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  "text/html": [
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- "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">03:58:28.627 | <span style=\"color: #d70000; text-decoration-color: #d70000\">ERROR</span> | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'prompt-newt'</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-2-8e508991e36a4969ae355d1b0ed3d34d-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.67.15:38671. 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",
717
  "</pre>\n"
718
  ],
719
  "text/plain": [
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- "03:58:28.627 | \u001b[38;5;160mERROR\u001b[0m | Flow run\u001b[35m 'prompt-newt'\u001b[0m - Finished in state \u001b[38;5;160mFailed\u001b[0m(\"Flow run encountered an exception. KilledWorker: Attempted to run task 'md-2-8e508991e36a4969ae355d1b0ed3d34d-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.67.15:38671. 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"
 
 
 
 
 
 
 
 
 
 
 
 
 
721
  ]
722
  },
723
  "metadata": {},
@@ -725,7 +741,7 @@
725
  },
726
  {
727
  "ename": "KilledWorker",
728
- "evalue": "Attempted to run task 'md-2-8e508991e36a4969ae355d1b0ed3d34d-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.67.15:38671. 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.",
729
  "output_type": "error",
730
  "traceback": [
731
  "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
@@ -755,7 +771,7 @@
755
  "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",
756
  "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",
757
  "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",
758
- "\u001b[0;31mKilledWorker\u001b[0m: Attempted to run task 'md-2-8e508991e36a4969ae355d1b0ed3d34d-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.67.15:38671. 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."
759
  ]
760
  }
761
  ],
 
140
  "source ~/.bashrc\n",
141
  "module load python\n",
142
  "source activate /pscratch/sd/c/cyrusyc/.conda/mlip-arena\n",
143
+ "/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",
144
  "\n"
145
  ]
146
  },
 
148
  "name": "stderr",
149
  "output_type": "stream",
150
  "text": [
151
+ "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",
152
+ "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",
153
+ "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",
154
+ "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",
155
+ "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",
156
+ "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",
157
+ "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",
158
+ "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"
159
  ]
160
  }
161
  ],
 
196
  "\n",
197
  "cluster = SLURMCluster(**cluster_kwargs)\n",
198
  "print(cluster.job_script())\n",
199
+ "cluster.adapt(minimum_jobs=10, maximum_jobs=11)\n",
200
  "client = Client(cluster)"
201
  ]
202
  },
 
244
  {
245
  "data": {
246
  "text/html": [
247
+ "<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",
248
  "</pre>\n"
249
  ],
250
  "text/plain": [
251
+ "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"
252
  ]
253
  },
254
  "metadata": {},
 
257
  {
258
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  "text/html": [
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+ "<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",
261
  "</pre>\n"
262
  ],
263
  "text/plain": [
264
+ "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"
265
  ]
266
  },
267
  "metadata": {},
 
270
  {
271
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  "text/html": [
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+ "<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",
274
  "</pre>\n"
275
  ],
276
  "text/plain": [
277
+ "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"
278
  ]
279
  },
280
  "metadata": {},
 
283
  {
284
  "data": {
285
  "text/html": [
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+ "<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",
287
  "</pre>\n"
288
  ],
289
  "text/plain": [
290
+ "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"
291
  ]
292
  },
293
  "metadata": {},
 
296
  {
297
  "data": {
298
  "text/html": [
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+ "<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",
300
  "</pre>\n"
301
  ],
302
  "text/plain": [
303
+ "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"
304
  ]
305
  },
306
  "metadata": {},
 
309
  {
310
  "data": {
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+ "<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",
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+ "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"
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+ "<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",
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  "</pre>\n"
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+ "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"
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+ "<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",
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  "</pre>\n"
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+ "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"
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+ "<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",
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  "</pre>\n"
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  ],
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+ "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"
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+ "<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",
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  "</pre>\n"
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  ],
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+ "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"
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+ "<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",
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  "</pre>\n"
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  ],
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+ "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"
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  {
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+ "<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",
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  "</pre>\n"
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  ],
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+ "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"
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+ "<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",
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  "</pre>\n"
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  ],
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+ "23:20:00.111 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Submitted task run 'md-5' for execution.\n"
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+ "<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",
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  "</pre>\n"
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  ],
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+ "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"
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+ "<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",
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  "</pre>\n"
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  ],
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+ "23:20:00.125 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Submitted task run 'md-8' for execution.\n"
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+ "<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",
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  "</pre>\n"
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+ "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"
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+ "<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",
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  "</pre>\n"
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  ],
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+ "23:20:00.137 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Submitted task run 'md-4' for execution.\n"
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+ "<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",
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  "</pre>\n"
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  ],
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+ "23:20:00.154 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Submitted task run 'md-6' for execution.\n"
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+ "<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",
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  "</pre>\n"
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  ],
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+ "23:20:00.205 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Submitted task run 'md-0' for execution.\n"
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+ "<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",
495
  "</pre>\n"
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  ],
497
  "text/plain": [
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+ "23:20:00.212 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Submitted task run 'md-1' for execution.\n"
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  {
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+ "<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",
508
  "</pre>\n"
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  ],
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+ "23:20:00.283 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Submitted task run 'md-2' for execution.\n"
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  {
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+ "<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",
521
  "</pre>\n"
522
  ],
523
  "text/plain": [
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+ "23:20:00.291 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Submitted task run 'md-9' for execution.\n"
525
  ]
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  },
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  "metadata": {},
 
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  {
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+ "<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",
534
  "</pre>\n"
535
  ],
536
  "text/plain": [
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+ "23:20:00.400 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Submitted task run 'md-3' for execution.\n"
538
  ]
539
  },
540
  "metadata": {},
 
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  {
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  "data": {
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  "text/html": [
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+ "<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",
547
  "</pre>\n"
548
  ],
549
  "text/plain": [
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+ "23:20:00.554 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Submitted task run 'md-7' for execution.\n"
551
  ]
552
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553
  "metadata": {},
 
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  {
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  "text/html": [
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+ "<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",
560
  "Traceback (most recent call last):\n",
561
  " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/engine.py\", line 867, in orchestrate_flow_run\n",
562
  " result = await flow_call.aresult()\n",
 
567
  " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 352, in _run_sync\n",
568
  " result = self.fn(*self.args, **self.kwargs)\n",
569
  " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
570
+ " File \"/tmp/ipykernel_2266116/1920202683.py\", line 26, in combustion\n",
571
  " return [future.result() for future in futures]\n",
572
  " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
573
+ " File \"/tmp/ipykernel_2266116/1920202683.py\", line 26, in &lt;listcomp&gt;\n",
574
  " return [future.result() for future in futures]\n",
575
  " ^^^^^^^^^^^^^^^\n",
576
  " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/futures.py\", line 228, in result\n",
 
597
  " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
598
  " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/distributed/client.py\", line 336, in _result\n",
599
  " raise exc.with_traceback(tb)\n",
600
+ "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",
601
  "</pre>\n"
602
  ],
603
  "text/plain": [
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+ "03:54:04.823 | \u001b[38;5;160mERROR\u001b[0m | Flow run\u001b[35m 'tangerine-mussel'\u001b[0m - Encountered exception during execution:\n",
605
  "Traceback (most recent call last):\n",
606
  " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/engine.py\", line 867, in orchestrate_flow_run\n",
607
  " result = await flow_call.aresult()\n",
 
612
  " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 352, in _run_sync\n",
613
  " result = self.fn(*self.args, **self.kwargs)\n",
614
  " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
615
+ " File \"/tmp/ipykernel_2266116/1920202683.py\", line 26, in combustion\n",
616
  " return [future.result() for future in futures]\n",
617
  " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
618
+ " File \"/tmp/ipykernel_2266116/1920202683.py\", line 26, in <listcomp>\n",
619
  " return [future.result() for future in futures]\n",
620
  " ^^^^^^^^^^^^^^^\n",
621
  " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/futures.py\", line 228, in result\n",
 
642
  " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
643
  " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/distributed/client.py\", line 336, in _result\n",
644
  " raise exc.with_traceback(tb)\n",
645
+ "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"
646
  ]
647
  },
648
  "metadata": {},
 
651
  {
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  "text/html": [
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+ "<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",
655
  "</pre>\n"
656
  ],
657
  "text/plain": [
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+ "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"
659
  ]
660
  },
661
  "metadata": {},
 
664
  {
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+ "<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",
668
  "</pre>\n"
669
  ],
670
  "text/plain": [
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+ "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"
672
  ]
673
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674
  "metadata": {},
 
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  "text/html": [
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+ "<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",
681
  "</pre>\n"
682
  ],
683
  "text/plain": [
684
+ "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"
685
  ]
686
  },
687
  "metadata": {},
 
690
  {
691
  "data": {
692
  "text/html": [
693
+ "<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",
694
  "</pre>\n"
695
  ],
696
  "text/plain": [
697
+ "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"
698
  ]
699
  },
700
  "metadata": {},
 
703
  {
704
  "data": {
705
  "text/html": [
706
+ "<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",
707
  "</pre>\n"
708
  ],
709
  "text/plain": [
710
+ "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"
711
  ]
712
  },
713
  "metadata": {},
 
716
  {
717
  "data": {
718
  "text/html": [
719
+ "<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",
720
  "</pre>\n"
721
  ],
722
  "text/plain": [
723
+ "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"
724
+ ]
725
+ },
726
+ "metadata": {},
727
+ "output_type": "display_data"
728
+ },
729
+ {
730
+ "data": {
731
+ "text/html": [
732
+ "<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",
733
+ "</pre>\n"
734
+ ],
735
+ "text/plain": [
736
+ "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"
737
  ]
738
  },
739
  "metadata": {},
 
741
  },
742
  {
743
  "ename": "KilledWorker",
744
+ "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.",
745
  "output_type": "error",
746
  "traceback": [
747
  "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
 
771
  "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",
772
  "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",
773
  "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",
774
+ "\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."
775
  ]
776
  }
777
  ],
mlip_arena/tasks/diatomics/run.ipynb CHANGED
The diff for this file is too large to render. See raw diff
 
serve/tasks/combustion.py CHANGED
@@ -180,14 +180,105 @@ for method in df["method"].unique():
180
  )
181
 
182
  fig.update_layout(
183
- title="Hydrogen Combustion (2H2 + O2 -> 2H2O, 64 units)",
184
  xaxis_title="Timestep",
185
- yaxis_title="ΔE (eV)",
186
  # template="plotly_dark",
187
  )
188
 
189
  st.plotly_chart(fig)
190
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
191
  # Final reaction rate
192
 
193
  fig = go.Figure()
@@ -208,7 +299,7 @@ fig.add_trace(
208
  fig.update_layout(
209
  title="Reaction yield (2H2 + O2 -> 2H2O, 64 units)",
210
  xaxis_title="Yield (%)",
211
- yaxis_title="Method",
212
  )
213
 
214
  st.plotly_chart(fig)
@@ -277,11 +368,11 @@ def toggle_playing():
277
  st.session_state.play = not st.session_state.play
278
 
279
 
280
- st.button(
281
- "Play" if not st.session_state.play else "Pause",
282
- type="primary" if not st.session_state.play else "secondary",
283
- on_click=toggle_playing,
284
- )
285
 
286
  increment = df["target_steps"].max() // 200
287
 
@@ -289,7 +380,8 @@ if "time_range" not in st.session_state:
289
  st.session_state.time_range = (0, increment)
290
 
291
 
292
- @st.experimental_fragment(run_every=1e-3 if st.session_state.play else None)
 
293
  def draw_com_drifts_plot():
294
  if st.session_state.play:
295
  start, end = st.session_state.time_range
@@ -323,9 +415,9 @@ def draw_com_drifts_plot():
323
  y="com_drift_y",
324
  z="com_drift_z",
325
  labels={
326
- "com_drift_x": "Δx (Å)",
327
- "com_drift_y": "Δy (Å)",
328
- "com_drift_z": "Δz (Å)",
329
  },
330
  category_orders={"method": df_exploded["method"].unique()},
331
  color_discrete_sequence=[
 
180
  )
181
 
182
  fig.update_layout(
183
+ # title="Hydrogen Combustion (2H2 + O2 -> 2H2O, 64 units)",
184
  xaxis_title="Timestep",
185
+ yaxis_title="Potential Energy 𝚫 (eV)",
186
  # template="plotly_dark",
187
  )
188
 
189
  st.plotly_chart(fig)
190
 
191
+ # Total Energy
192
+
193
+ # fig = go.Figure()
194
+
195
+ # for method in df["method"].unique():
196
+ # row = df[df["method"] == method].iloc[0]
197
+ # fig.add_trace(
198
+ # go.Scatter(
199
+ # x=row["timestep"],
200
+ # y=np.array(row["energies"]) - row["energies"][0] + np.array(row["kinetic_energies"]),
201
+ # mode="lines",
202
+ # name=method,
203
+ # line=dict(
204
+ # color=method_color_mapping[method],
205
+ # # width=1
206
+ # ),
207
+ # marker=dict(color=method_color_mapping[method], size=3),
208
+ # showlegend=True,
209
+ # ),
210
+ # )
211
+
212
+ # fig.update_layout(
213
+ # # title="Hydrogen Combustion (2H2 + O2 -> 2H2O, 64 units)",
214
+ # xaxis_title="Timestep",
215
+ # yaxis_title="Total Energy 𝚫 (eV)",
216
+ # # template="plotly_dark",
217
+ # )
218
+
219
+ # st.plotly_chart(fig)
220
+
221
+ # Reaction energy
222
+
223
+ fig = go.Figure()
224
+
225
+ exp_ref = -68.3078 # kcal/mol
226
+
227
+ df["reaction_energy"] = df["energies"].apply(lambda x: x[-1] - x[0]) / 128 * 23.0609 # kcal/mol
228
+
229
+ df["reaction_energy_abs_err"] = np.abs(df["reaction_energy"] - exp_ref)
230
+
231
+ df.sort_values("reaction_energy_abs_err", inplace=True)
232
+
233
+ fig.add_traces([
234
+ go.Bar(
235
+ x=df["method"],
236
+ y=df["reaction_energy"],
237
+ marker=dict(color=[method_color_mapping[method] for method in df["method"]]),
238
+ text=[f"{y:.2f}" for y in df["reaction_energy"]],
239
+ ),
240
+ ])
241
+
242
+ fig.add_shape(
243
+ go.layout.Shape(
244
+ type="line",
245
+ x0=-0.5, x1=len(df["method"]) - 0.5, # range covering the bars
246
+ y0=exp_ref, y1=exp_ref, # y-values for the horizontal line
247
+ line=dict(color="Red", width=2, dash="dash"),
248
+ layer="below"
249
+ )
250
+ )
251
+
252
+ fig.add_annotation(
253
+ go.layout.Annotation(
254
+ x=0.5,
255
+ xref="paper",
256
+ xanchor="center",
257
+ y=exp_ref,
258
+ yanchor="bottom",
259
+ text=f"Experiment: {exp_ref} kcal/mol [1]",
260
+ showarrow=False,
261
+ font=dict(
262
+ color="Red",
263
+ ),
264
+ )
265
+ )
266
+
267
+ fig.update_layout(
268
+ # title="Reaction energy 𝚫H (kcal/mol)",
269
+ xaxis_title="Method <br> <span style='font-size: 10px;'>[1] Lide, D. R. (Ed.). (2004). CRC handbook of chemistry and physics (Vol. 85). CRC press.</span>",
270
+ yaxis_title="Reaction energy 𝚫H (kcal/mol)",
271
+ # annotations = [
272
+ # dict(
273
+ # x=0.5, xref="paper", xanchor="center",
274
+ # y=-0.5, yref="paper", yanchor="bottom",
275
+ # text="Caption",
276
+ # )
277
+ # ]
278
+ )
279
+
280
+ st.plotly_chart(fig)
281
+
282
  # Final reaction rate
283
 
284
  fig = go.Figure()
 
299
  fig.update_layout(
300
  title="Reaction yield (2H2 + O2 -> 2H2O, 64 units)",
301
  xaxis_title="Yield (%)",
302
+ yaxis_title="Method"
303
  )
304
 
305
  st.plotly_chart(fig)
 
368
  st.session_state.play = not st.session_state.play
369
 
370
 
371
+ # st.button(
372
+ # "Play" if not st.session_state.play else "Pause",
373
+ # type="primary" if not st.session_state.play else "secondary",
374
+ # on_click=toggle_playing,
375
+ # )
376
 
377
  increment = df["target_steps"].max() // 200
378
 
 
380
  st.session_state.time_range = (0, increment)
381
 
382
 
383
+ # @st.experimental_fragment(run_every=1e-3 if st.session_state.play else None)
384
+ @st.experimental_fragment()
385
  def draw_com_drifts_plot():
386
  if st.session_state.play:
387
  start, end = st.session_state.time_range
 
415
  y="com_drift_y",
416
  z="com_drift_z",
417
  labels={
418
+ "com_drift_x": "𝚫x (Å)",
419
+ "com_drift_y": "𝚫y (Å)",
420
+ "com_drift_z": "𝚫z (Å)",
421
  },
422
  category_orders={"method": df_exploded["method"].unique()},
423
  color_discrete_sequence=[
serve/tasks/stability.py CHANGED
@@ -22,7 +22,8 @@ under many-body effect. These are often manifested as softened repulsion and hol
22
  and sampling of the phase space.
23
 
24
  Here, we analyze the stability of the MD simulations under high pressure conditions by gradually increasing the pressure
25
- from 0 to 100 GPa until the system crashes or completes 100 ps steps.
 
26
  """)
27
 
28
  st.markdown("### Methods")
 
22
  and sampling of the phase space.
23
 
24
  Here, we analyze the stability of the MD simulations under high pressure conditions by gradually increasing the pressure
25
+ from 0 to 1000 GPa at 300K until the system crashes or completes 100 ps trajectory. This benchmark also explores faster the far-from-equilibrium
26
+ dynamics of the system and the "durability" of the MLIPs under extreme conditions.
27
  """)
28
 
29
  st.markdown("### Methods")