deploy: 2eb8287

_downloads/5fdddbed2260616231dbf7b0d94bb665/train.txt

@@ -1,16 +1,16 @@
-2024-04-23 23:28:14 (INFO): Project root: /home/runner/work/ocp/ocp
+2024-04-24 17:39:01 (INFO): Project root: /home/runner/work/ocp/ocp
 /opt/hostedtoolcache/Python/3.11.9/x64/lib/python3.11/site-packages/torch/cuda/amp/grad_scaler.py:126: UserWarning: torch.cuda.amp.GradScaler is enabled, but CUDA is not available.  Disabling.
   warnings.warn(
-2024-04-23 23:28:16 (INFO): amp: true
+2024-04-24 17:39:02 (INFO): amp: true
 cmd:
-  checkpoint_dir: fine-tuning/checkpoints/2024-04-23-23-28-00-ft-oxides
-  commit: a3bf034
+  checkpoint_dir: fine-tuning/checkpoints/2024-04-24-17-38-08-ft-oxides
+  commit: 2eb8287
   identifier: ft-oxides
-  logs_dir: fine-tuning/logs/tensorboard/2024-04-23-23-28-00-ft-oxides
+  logs_dir: fine-tuning/logs/tensorboard/2024-04-24-17-38-08-ft-oxides
   print_every: 10
-  results_dir: fine-tuning/results/2024-04-23-23-28-00-ft-oxides
+  results_dir: fine-tuning/results/2024-04-24-17-38-08-ft-oxides
   seed: 0
-  timestamp_id: 2024-04-23-23-28-00-ft-oxides
+  timestamp_id: 2024-04-24-17-38-08-ft-oxides
 dataset:
   a2g_args:
     r_energy: true
@@ -138,7 +138,7 @@ val_dataset:
     r_forces: true
   src: val.db
 
-2024-04-23 23:28:16 (INFO): Loading dataset: lmdb
+2024-04-24 17:39:02 (INFO): Loading dataset: lmdb
 Traceback (most recent call last):
   File "/home/runner/work/ocp/ocp/main.py", line 89, in <module>
     Runner()(config)

_downloads/819e10305ddd6839cd7da05935b17060/mass-inference.txt

@@ -1,16 +1,16 @@
-2024-04-23 23:29:06 (INFO): Project root: /home/runner/work/ocp/ocp
+2024-04-24 17:39:53 (INFO): Project root: /home/runner/work/ocp/ocp
 /opt/hostedtoolcache/Python/3.11.9/x64/lib/python3.11/site-packages/torch/cuda/amp/grad_scaler.py:126: UserWarning: torch.cuda.amp.GradScaler is enabled, but CUDA is not available.  Disabling.
   warnings.warn(
-2024-04-23 23:29:08 (INFO): amp: true
+2024-04-24 17:39:55 (INFO): amp: true
 cmd:
-  checkpoint_dir: ./checkpoints/2024-04-23-23-30-08
-  commit: a3bf034
+  checkpoint_dir: ./checkpoints/2024-04-24-17-40-16
+  commit: 2eb8287
   identifier: ''
-  logs_dir: ./logs/tensorboard/2024-04-23-23-30-08
+  logs_dir: ./logs/tensorboard/2024-04-24-17-40-16
   print_every: 10
-  results_dir: ./results/2024-04-23-23-30-08
+  results_dir: ./results/2024-04-24-17-40-16
   seed: 0
-  timestamp_id: 2024-04-23-23-30-08
+  timestamp_id: 2024-04-24-17-40-16
 dataset:
   a2g_args:
     r_energy: false
@@ -117,7 +117,7 @@ test_dataset:
 trainer: ocp
 val_dataset: null
 
-2024-04-23 23:29:08 (INFO): Loading dataset: lmdb
+2024-04-24 17:39:55 (INFO): Loading dataset: lmdb
 Traceback (most recent call last):
   File "/home/runner/work/ocp/ocp/main.py", line 89, in <module>
     Runner()(config)
@@ -145,4 +145,4 @@ Traceback (most recent call last):
     return lmdb.open(
            ^^^^^^^^^^
 lmdb.InvalidError: data.db: MDB_INVALID: File is not an LMDB file
-Elapsed time = 3.9 seconds
+Elapsed time = 4.1 seconds

_sources/execution_time.md

@@ -1,6 +1,7 @@
 # Notebook execution times
 
-To help with debugging, we also provide the time to execute each of the notebooks in this repo. This should give you an idea how long each one will take to run start-to-finish!
+To help with debugging, we also provide the time to execute each of the notebooks in this repo on CPU. This should
+give you an idea how long each one will take to run start-to-finish!
 
 ```{nb-exec-table}
-```
+```

core/fine-tuning/fine-tuning-oxides.html

@@ -773,7 +773,7 @@ <h1>Fine tuning a model<a class="headerlink" href="#fine-tuning-a-model" title="
   warnings.warn(
 </pre></div>
 </div>
-<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Elapsed time 67.2 seconds.
+<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Elapsed time 68.4 seconds.
 </pre></div>
 </div>
 <img alt="../../_images/92bd7f94dd548c8cfc2744eb5890cd23fada1ff98e8dc907657e2eb109af0402.png" src="../../_images/92bd7f94dd548c8cfc2744eb5890cd23fada1ff98e8dc907657e2eb109af0402.png" />
@@ -1138,7 +1138,7 @@ <h2>Running the training job<a class="headerlink" href="#running-the-training-jo
 <span class="expanded">Hide code cell output</span>
 </summary>
 <div class="cell_output docutils container">
-<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Elapsed time = 3.9 seconds
+<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Elapsed time = 4.3 seconds
 </pre></div>
 </div>
 </div>
@@ -1154,7 +1154,7 @@ <h2>Running the training job<a class="headerlink" href="#running-the-training-jo
 </div>
 </div>
 <div class="cell_output docutils container">
-<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>&#39;fine-tuning/checkpoints/2024-04-23-23-28-00-ft-oxides&#39;
+<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>&#39;fine-tuning/checkpoints/2024-04-24-17-38-08-ft-oxides&#39;
 </pre></div>
 </div>
 </div>
@@ -1204,7 +1204,7 @@ <h2>Running the training job<a class="headerlink" href="#running-the-training-jo
 <span class="g g-Whitespace">    </span><span class="mi">425</span> <span class="k">def</span> <span class="fm">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">name</span><span class="p">,</span> <span class="n">mode</span><span class="p">):</span>
 <span class="ne">--&gt; </span><span class="mi">426</span>     <span class="nb">super</span><span class="p">()</span><span class="o">.</span><span class="fm">__init__</span><span class="p">(</span><span class="nb">open</span><span class="p">(</span><span class="n">name</span><span class="p">,</span> <span class="n">mode</span><span class="p">))</span>
 
-<span class="ne">FileNotFoundError</span>: [Errno 2] No such file or directory: &#39;fine-tuning/checkpoints/2024-04-23-23-28-00-ft-oxides/checkpoint.pt&#39;
+<span class="ne">FileNotFoundError</span>: [Errno 2] No such file or directory: &#39;fine-tuning/checkpoints/2024-04-24-17-38-08-ft-oxides/checkpoint.pt&#39;
 </pre></div>
 </div>
 </div>

core/gotchas.html

@@ -942,7 +942,7 @@ <h1>I get wildly different energies from the different models<a class="headerlin
   warnings.warn(
 </pre></div>
 </div>
-<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>1.6731514930725098
+<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>1.6755411624908447
 </pre></div>
 </div>
 </div>
@@ -1455,7 +1455,7 @@ <h1>To tag or not?<a class="headerlink" href="#to-tag-or-not" title="Link to thi
   warnings.warn(
 </pre></div>
 </div>
-<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>-0.4297373294830322
+<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>-0.4297366440296173
 </pre></div>
 </div>
 </div>
@@ -1510,17 +1510,17 @@ <h1>Stochastic simulation results<a class="headerlink" href="#stochastic-simulat
   warnings.warn(
 </pre></div>
 </div>
-<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>1.2139868497848512 1.6045056684867135e-06
-1.213986873626709
-1.2139897346496582
-1.2139880657196045
-1.2139842510223389
-1.2139854431152344
-1.2139873504638672
-1.2139861583709717
-1.2139849662780762
+<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>1.2139869928359985 1.9522682281431455e-06
 1.2139885425567627
-1.213987112045288
+1.2139887809753418
+1.2139866352081299
+1.2139885425567627
+1.2139863967895508
+1.2139883041381836
+1.213989019393921
+1.2139859199523926
+1.2139825820922852
+1.2139852046966553
 </pre></div>
 </div>
 </div>
@@ -1566,7 +1566,7 @@ <h1>The forces don’t sum to zero<a class="headerlink" href="#the-forces-don-t-
   warnings.warn(
 </pre></div>
 </div>
-<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>array([ 0.00848579,  0.01409482, -0.05882668], dtype=float32)
+<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>array([ 0.00848216,  0.01409361, -0.05882764], dtype=float32)
 </pre></div>
 </div>
 </div>
@@ -1579,7 +1579,7 @@ <h1>The forces don’t sum to zero<a class="headerlink" href="#the-forces-don-t-
 </div>
 </div>
 <div class="cell_output docutils container">
-<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>array([-2.2700988e-08, -7.5204298e-08,  0.0000000e+00], dtype=float32)
+<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>array([-2.8056093e-08,  2.1420419e-08, -8.3446503e-07], dtype=float32)
 </pre></div>
 </div>
 </div>