deploy: a3bf034

_downloads/5fdddbed2260616231dbf7b0d94bb665/train.txt

@@ -1,16 +1,16 @@
-2024-04-23 23:07:25 (INFO): Project root: /home/runner/work/ocp/ocp
+2024-04-23 23:28:14 (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 23:07:26 (INFO): amp: true
+2024-04-23 23:28:16 (INFO): amp: true
 cmd:
-  checkpoint_dir: fine-tuning/checkpoints/2024-04-23-23-06-40-ft-oxides
-  commit: 61bb725
+  checkpoint_dir: fine-tuning/checkpoints/2024-04-23-23-28-00-ft-oxides
+  commit: a3bf034
   identifier: ft-oxides
-  logs_dir: fine-tuning/logs/tensorboard/2024-04-23-23-06-40-ft-oxides
+  logs_dir: fine-tuning/logs/tensorboard/2024-04-23-23-28-00-ft-oxides
   print_every: 10
-  results_dir: fine-tuning/results/2024-04-23-23-06-40-ft-oxides
+  results_dir: fine-tuning/results/2024-04-23-23-28-00-ft-oxides
   seed: 0
-  timestamp_id: 2024-04-23-23-06-40-ft-oxides
+  timestamp_id: 2024-04-23-23-28-00-ft-oxides
 dataset:
   a2g_args:
     r_energy: true
@@ -138,7 +138,7 @@ val_dataset:
     r_forces: true
   src: val.db
 
-2024-04-23 23:07:26 (INFO): Loading dataset: lmdb
+2024-04-23 23:28:16 (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 23:09:42 (INFO): Project root: /home/runner/work/ocp/ocp
+2024-04-23 23:29:06 (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 23:09:43 (INFO): amp: true
+2024-04-23 23:29:08 (INFO): amp: true
 cmd:
-  checkpoint_dir: ./checkpoints/2024-04-23-23-08-48
-  commit: 61bb725
+  checkpoint_dir: ./checkpoints/2024-04-23-23-30-08
+  commit: a3bf034
   identifier: ''
-  logs_dir: ./logs/tensorboard/2024-04-23-23-08-48
+  logs_dir: ./logs/tensorboard/2024-04-23-23-30-08
   print_every: 10
-  results_dir: ./results/2024-04-23-23-08-48
+  results_dir: ./results/2024-04-23-23-30-08
   seed: 0
-  timestamp_id: 2024-04-23-23-08-48
+  timestamp_id: 2024-04-23-23-30-08
 dataset:
   a2g_args:
     r_energy: false
@@ -117,7 +117,7 @@ test_dataset:
 trainer: ocp
 val_dataset: null
 
-2024-04-23 23:09:43 (INFO): Loading dataset: lmdb
+2024-04-23 23:29:08 (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 = 3.7 seconds
+Elapsed time = 3.9 seconds

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 64.9 seconds.
+<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Elapsed time 67.2 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 = 3.6 seconds
+<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Elapsed time = 3.9 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/2024-04-23-23-06-40-ft-oxides&#39;
+<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;
 </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/2024-04-23-23-06-40-ft-oxides/checkpoint.pt&#39;
+<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;
 </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>1.6697959899902344
+<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>1.6731514930725098
 </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>-0.42973774671554565
+<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>-0.4297373294830322
 </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>1.213986325263977 1.5080799675816028e-06
-1.213987112045288
+<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
-1.2139863967895508
 1.2139854431152344
+1.2139873504638672
+1.2139861583709717
+1.2139849662780762
 1.2139885425567627
-1.2139878273010254
-1.213984489440918
-1.2139880657196045
-1.213984489440918
-1.2139866352081299
+1.213987112045288
 </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([ 0.00848142,  0.0140979 , -0.05882645], dtype=float32)
+<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>array([ 0.00848579,  0.01409482, -0.05882668], 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([4.6682544e-08, 8.5798092e-08, 4.7683716e-07], dtype=float32)
+<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)
 </pre></div>
 </div>
 </div>