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-         <p id="versions">Generated on 2024-05-29 14:08
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diff --git a/junit/junit.xml b/junit/junit.xml
index 98584eb..4eb3247 100644
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@@ -1 +1 @@
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-    <p>Report generated on 29-May-2024 at 14:09:07 by <a href="https://pypi.python.org/pypi/pytest-html">pytest-html</a>
+    <p>Report generated on 29-May-2024 at 14:11:33 by <a href="https://pypi.python.org/pypi/pytest-html">pytest-html</a>
         v4.1.1</p>
     <div id="environment-header">
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         </div>
-        <p class="run-count">7 tests took 00:00:31.</p>
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&amp;#x27;4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame96/dhdl96.xvg&amp;#x27;, &amp;#x27;4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame97/dhdl97.xvg&amp;#x27;, &amp;#x27;4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame98/dhdl98.xvg&amp;#x27;, &amp;#x27;4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame99/dhdl99.xvg&amp;#x27;]\n2024-05-29 14:08:37,345 [MainThread  ] [INFO ]  Extracting: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/xvg_B.zip\n2024-05-29 14:08:37,345 [MainThread  ] [INFO ]  to:\n2024-05-29 14:08:37,345 [MainThread  ] [INFO ]  [&amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame0/dhdl0.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame1/dhdl1.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame10/dhdl10.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame11/dhdl11.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame12/dhdl12.xvg&amp;#x27;, 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&amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame25/dhdl25.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame26/dhdl26.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame27/dhdl27.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame28/dhdl28.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame29/dhdl29.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame3/dhdl3.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame30/dhdl30.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame31/dhdl31.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame32/dhdl32.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame33/dhdl33.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame34/dhdl34.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame35/dhdl35.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame36/dhdl36.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame37/dhdl37.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame38/dhdl38.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame39/dhdl39.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame4/dhdl4.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame40/dhdl40.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame41/dhdl41.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame42/dhdl42.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame43/dhdl43.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame44/dhdl44.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame45/dhdl45.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame46/dhdl46.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame47/dhdl47.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame48/dhdl48.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame49/dhdl49.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame5/dhdl5.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame50/dhdl50.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame51/dhdl51.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame52/dhdl52.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame53/dhdl53.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame54/dhdl54.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame55/dhdl55.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame56/dhdl56.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame57/dhdl57.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame58/dhdl58.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame59/dhdl59.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame6/dhdl6.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame60/dhdl60.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame61/dhdl61.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame62/dhdl62.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame63/dhdl63.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame64/dhdl64.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame65/dhdl65.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame66/dhdl66.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame67/dhdl67.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame68/dhdl68.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame69/dhdl69.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame7/dhdl7.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame70/dhdl70.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame71/dhdl71.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame72/dhdl72.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame73/dhdl73.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame74/dhdl74.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame75/dhdl75.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame76/dhdl76.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame77/dhdl77.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame78/dhdl78.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame79/dhdl79.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame8/dhdl8.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame80/dhdl80.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame81/dhdl81.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame82/dhdl82.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame83/dhdl83.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame84/dhdl84.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame85/dhdl85.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame86/dhdl86.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame87/dhdl87.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame88/dhdl88.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame89/dhdl89.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame9/dhdl9.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame90/dhdl90.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame91/dhdl91.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame92/dhdl92.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame93/dhdl93.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame94/dhdl94.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame95/dhdl95.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame96/dhdl96.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame97/dhdl97.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame98/dhdl98.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame99/dhdl99.xvg&amp;#x27;]\n2024-05-29 14:08:37,347 [MainThread  ] [INFO ]  pmx analyse -fA 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame0/dhdl0.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame1/dhdl1.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame10/dhdl10.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame11/dhdl11.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame12/dhdl12.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame13/dhdl13.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame14/dhdl14.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame15/dhdl15.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame16/dhdl16.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame17/dhdl17.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame18/dhdl18.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame19/dhdl19.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame2/dhdl2.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame20/dhdl20.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame21/dhdl21.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame22/dhdl22.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame23/dhdl23.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame24/dhdl24.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame25/dhdl25.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame26/dhdl26.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame27/dhdl27.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame28/dhdl28.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame29/dhdl29.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame3/dhdl3.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame30/dhdl30.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame31/dhdl31.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame32/dhdl32.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame33/dhdl33.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame34/dhdl34.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame35/dhdl35.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame36/dhdl36.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame37/dhdl37.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame38/dhdl38.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame39/dhdl39.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame4/dhdl4.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame40/dhdl40.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame41/dhdl41.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame42/dhdl42.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame43/dhdl43.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame44/dhdl44.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame45/dhdl45.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame46/dhdl46.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame47/dhdl47.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame48/dhdl48.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame49/dhdl49.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame5/dhdl5.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame50/dhdl50.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame51/dhdl51.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame52/dhdl52.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame53/dhdl53.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame54/dhdl54.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame55/dhdl55.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame56/dhdl56.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame57/dhdl57.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame58/dhdl58.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame59/dhdl59.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame6/dhdl6.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame60/dhdl60.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame61/dhdl61.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame62/dhdl62.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame63/dhdl63.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame64/dhdl64.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame65/dhdl65.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame66/dhdl66.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame67/dhdl67.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame68/dhdl68.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame69/dhdl69.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame7/dhdl7.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame70/dhdl70.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame71/dhdl71.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame72/dhdl72.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame73/dhdl73.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame74/dhdl74.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame75/dhdl75.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame76/dhdl76.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame77/dhdl77.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame78/dhdl78.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame79/dhdl79.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame8/dhdl8.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame80/dhdl80.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame81/dhdl81.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame82/dhdl82.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame83/dhdl83.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame84/dhdl84.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame85/dhdl85.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame86/dhdl86.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame87/dhdl87.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame88/dhdl88.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame89/dhdl89.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame9/dhdl9.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame90/dhdl90.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame91/dhdl91.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame92/dhdl92.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame93/dhdl93.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame94/dhdl94.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame95/dhdl95.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame96/dhdl96.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame97/dhdl97.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame98/dhdl98.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame99/dhdl99.xvg -fB 37d9b214-2416-44b8-8368-33c741e7cf58/frame0/dhdl0.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame1/dhdl1.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame10/dhdl10.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame11/dhdl11.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame12/dhdl12.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame13/dhdl13.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame14/dhdl14.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame15/dhdl15.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame16/dhdl16.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame17/dhdl17.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame18/dhdl18.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame19/dhdl19.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame2/dhdl2.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame20/dhdl20.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame21/dhdl21.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame22/dhdl22.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame23/dhdl23.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame24/dhdl24.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame25/dhdl25.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame26/dhdl26.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame27/dhdl27.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame28/dhdl28.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame29/dhdl29.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame3/dhdl3.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame30/dhdl30.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame31/dhdl31.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame32/dhdl32.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame33/dhdl33.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame34/dhdl34.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame35/dhdl35.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame36/dhdl36.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame37/dhdl37.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame38/dhdl38.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame39/dhdl39.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame4/dhdl4.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame40/dhdl40.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame41/dhdl41.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame42/dhdl42.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame43/dhdl43.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame44/dhdl44.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame45/dhdl45.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame46/dhdl46.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame47/dhdl47.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame48/dhdl48.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame49/dhdl49.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame5/dhdl5.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame50/dhdl50.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame51/dhdl51.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame52/dhdl52.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame53/dhdl53.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame54/dhdl54.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame55/dhdl55.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame56/dhdl56.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame57/dhdl57.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame58/dhdl58.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame59/dhdl59.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame6/dhdl6.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame60/dhdl60.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame61/dhdl61.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame62/dhdl62.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame63/dhdl63.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame64/dhdl64.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame65/dhdl65.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame66/dhdl66.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame67/dhdl67.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame68/dhdl68.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame69/dhdl69.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame7/dhdl7.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame70/dhdl70.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame71/dhdl71.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame72/dhdl72.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame73/dhdl73.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame74/dhdl74.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame75/dhdl75.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame76/dhdl76.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame77/dhdl77.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame78/dhdl78.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame79/dhdl79.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame8/dhdl8.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame80/dhdl80.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame81/dhdl81.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame82/dhdl82.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame83/dhdl83.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame84/dhdl84.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame85/dhdl85.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame86/dhdl86.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame87/dhdl87.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame88/dhdl88.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame89/dhdl89.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame9/dhdl9.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame90/dhdl90.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame91/dhdl91.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame92/dhdl92.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame93/dhdl93.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame94/dhdl94.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame95/dhdl95.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame96/dhdl96.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame97/dhdl97.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame98/dhdl98.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame99/dhdl99.xvg -o /tmp/biobb/unitests_107/pmxanalyse/134cda47-3c06-4974-8c95-aa89297815ec/result.txt -w /tmp/biobb/unitests_107/pmxanalyse/134cda47-3c06-4974-8c95-aa89297815ec/plot.png -m CGI BAR JARZ -t 298.15 -n 1 --skip 1 --prec 2 --units kJ --nbins 20 --dpi 600\n\n2024-05-29 14:08:49,148 [MainThread  ] [INFO ]  Exit code 0\n\n2024-05-29 14:08:49,148 [MainThread  ] [INFO ]  \n\n ========================================================\n                   PROCESSING THE DATA\n ========================================================\n  Forward Data\n    First accepted file: 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame0/dhdl0.xvg\n    # data points: 25001\n    Length of trajectory:   50.000 ps\n    Delta lambda:  0.00004\n\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame1/dhdl1.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame2/dhdl2.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame3/dhdl3.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame4/dhdl4.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame5/dhdl5.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame6/dhdl6.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame7/dhdl7.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame8/dhdl8.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame9/dhdl9.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame10/dhdl10.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame11/dhdl11.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame12/dhdl12.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame13/dhdl13.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame14/dhdl14.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame15/dhdl15.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame16/dhdl16.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame17/dhdl17.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame18/dhdl18.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame19/dhdl19.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame20/dhdl20.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame21/dhdl21.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame22/dhdl22.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame23/dhdl23.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame24/dhdl24.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame25/dhdl25.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame26/dhdl26.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame27/dhdl27.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame28/dhdl28.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame29/dhdl29.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame30/dhdl30.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame31/dhdl31.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame32/dhdl32.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame33/dhdl33.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame34/dhdl34.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame35/dhdl35.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame36/dhdl36.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame37/dhdl37.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame38/dhdl38.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame39/dhdl39.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame40/dhdl40.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame41/dhdl41.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame42/dhdl42.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame43/dhdl43.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame44/dhdl44.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame45/dhdl45.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame46/dhdl46.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame47/dhdl47.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame48/dhdl48.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame49/dhdl49.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame50/dhdl50.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame51/dhdl51.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame52/dhdl52.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame53/dhdl53.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame54/dhdl54.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame55/dhdl55.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame56/dhdl56.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame57/dhdl57.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame58/dhdl58.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame59/dhdl59.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame60/dhdl60.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame61/dhdl61.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame62/dhdl62.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame63/dhdl63.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame64/dhdl64.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame65/dhdl65.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame66/dhdl66.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame67/dhdl67.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame68/dhdl68.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame69/dhdl69.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame70/dhdl70.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame71/dhdl71.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame72/dhdl72.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame73/dhdl73.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame74/dhdl74.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame75/dhdl75.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame76/dhdl76.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame77/dhdl77.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame78/dhdl78.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame79/dhdl79.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame80/dhdl80.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame81/dhdl81.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame82/dhdl82.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame83/dhdl83.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame84/dhdl84.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame85/dhdl85.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame86/dhdl86.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame87/dhdl87.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame88/dhdl88.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame89/dhdl89.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame90/dhdl90.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame91/dhdl91.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame92/dhdl92.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame93/dhdl93.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame94/dhdl94.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame95/dhdl95.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame96/dhdl96.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame97/dhdl97.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame98/dhdl98.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame99/dhdl99.xvg\n\n  Reverse Data\n    First accepted file: 37d9b214-2416-44b8-8368-33c741e7cf58/frame0/dhdl0.xvg\n    # data points: 25001\n    Length of trajectory:   50.000 ps\n    Delta lambda: -0.00004\n\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame1/dhdl1.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame2/dhdl2.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame3/dhdl3.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame4/dhdl4.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame5/dhdl5.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame6/dhdl6.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame7/dhdl7.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame8/dhdl8.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame9/dhdl9.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame10/dhdl10.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame11/dhdl11.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame12/dhdl12.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame13/dhdl13.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame14/dhdl14.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame15/dhdl15.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame16/dhdl16.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame17/dhdl17.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame18/dhdl18.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame19/dhdl19.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame20/dhdl20.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame21/dhdl21.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame22/dhdl22.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame23/dhdl23.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame24/dhdl24.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame25/dhdl25.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame26/dhdl26.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame27/dhdl27.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame28/dhdl28.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame29/dhdl29.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame30/dhdl30.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame31/dhdl31.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame32/dhdl32.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame33/dhdl33.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame34/dhdl34.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame35/dhdl35.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame36/dhdl36.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame37/dhdl37.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame38/dhdl38.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame39/dhdl39.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame40/dhdl40.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame41/dhdl41.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame42/dhdl42.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame43/dhdl43.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame44/dhdl44.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame45/dhdl45.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame46/dhdl46.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame47/dhdl47.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame48/dhdl48.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame49/dhdl49.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame50/dhdl50.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame51/dhdl51.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame52/dhdl52.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame53/dhdl53.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame54/dhdl54.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame55/dhdl55.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame56/dhdl56.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame57/dhdl57.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame58/dhdl58.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame59/dhdl59.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame60/dhdl60.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame61/dhdl61.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame62/dhdl62.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame63/dhdl63.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame64/dhdl64.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame65/dhdl65.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame66/dhdl66.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame67/dhdl67.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame68/dhdl68.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame69/dhdl69.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame70/dhdl70.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame71/dhdl71.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame72/dhdl72.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame73/dhdl73.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame74/dhdl74.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame75/dhdl75.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame76/dhdl76.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame77/dhdl77.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame78/dhdl78.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame79/dhdl79.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame80/dhdl80.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame81/dhdl81.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame82/dhdl82.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame83/dhdl83.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame84/dhdl84.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame85/dhdl85.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame86/dhdl86.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame87/dhdl87.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame88/dhdl88.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame89/dhdl89.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame90/dhdl90.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame91/dhdl91.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame92/dhdl92.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame93/dhdl93.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame94/dhdl94.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame95/dhdl95.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame96/dhdl96.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame97/dhdl97.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame98/dhdl98.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame99/dhdl99.xvg\n\n ========================================================\n                       ANALYSIS\n ========================================================\n  Number of forward (0-&amp;gt;1) trajectories: 100\n  Number of reverse (1-&amp;gt;0) trajectories: 100\n  Temperature : 298.15 K\n\n --------------------------------------------------------\n             Crooks Gaussian Intersection     \n --------------------------------------------------------\n  Calculating Intersection...\n\r  Bootstrap (Std Err): iteration 1/100\r  Bootstrap (Std Err): iteration 2/100\r  Bootstrap (Std Err): iteration 3/100\r  Bootstrap (Std Err): iteration 4/100\r  Bootstrap (Std Err): iteration 5/100\r  Bootstrap (Std Err): iteration 6/100\r  Bootstrap (Std Err): iteration 7/100\r  Bootstrap (Std Err): iteration 8/100\r  Bootstrap (Std Err): iteration 9/100\r  Bootstrap (Std Err): iteration 10/100\r  Bootstrap (Std Err): iteration 11/100\r  Bootstrap (Std Err): iteration 12/100\r  Bootstrap (Std Err): iteration 13/100\r  Bootstrap (Std Err): iteration 14/100\r  Bootstrap (Std Err): iteration 15/100\r  Bootstrap (Std Err): iteration 16/100\r  Bootstrap (Std Err): iteration 17/100\r  Bootstrap (Std Err): iteration 18/100\r  Bootstrap (Std Err): iteration 19/100\r  Bootstrap (Std Err): iteration 20/100\r  Bootstrap (Std Err): iteration 21/100\r  Bootstrap (Std Err): iteration 22/100\r  Bootstrap (Std Err): iteration 23/100\r  Bootstrap (Std Err): iteration 24/100\r  Bootstrap (Std Err): iteration 25/100\r  Bootstrap (Std Err): iteration 26/100\r  Bootstrap (Std Err): iteration 27/100\r  Bootstrap (Std Err): iteration 28/100\r  Bootstrap (Std Err): iteration 29/100\r  Bootstrap (Std Err): iteration 30/100\r  Bootstrap (Std Err): iteration 31/100\r  Bootstrap (Std Err): iteration 32/100\r  Bootstrap (Std Err): iteration 33/100\r  Bootstrap (Std Err): iteration 34/100\r  Bootstrap (Std Err): iteration 35/100\r  Bootstrap (Std Err): iteration 36/100\r  Bootstrap (Std Err): iteration 37/100\r  Bootstrap (Std Err): iteration 38/100\r  Bootstrap (Std Err): iteration 39/100\r  Bootstrap (Std Err): iteration 40/100\r  Bootstrap (Std Err): iteration 41/100\r  Bootstrap (Std Err): iteration 42/100\r  Bootstrap (Std Err): iteration 43/100\r  Bootstrap (Std Err): iteration 44/100\r  Bootstrap (Std Err): iteration 45/100\r  Bootstrap (Std Err): iteration 46/100\r  Bootstrap (Std Err): iteration 47/100\r  Bootstrap (Std Err): iteration 48/100\r  Bootstrap (Std Err): iteration 49/100\r  Bootstrap (Std Err): iteration 50/100\r  Bootstrap (Std Err): iteration 51/100\r  Bootstrap (Std Err): iteration 52/100\r  Bootstrap (Std Err): iteration 53/100\r  Bootstrap (Std Err): iteration 54/100\r  Bootstrap (Std Err): iteration 55/100\r  Bootstrap (Std Err): iteration 56/100\r  Bootstrap (Std Err): iteration 57/100\r  Bootstrap (Std Err): iteration 58/100\r  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Err): iteration 83/100\r  Bootstrap (Std Err): iteration 84/100\r  Bootstrap (Std Err): iteration 85/100\r  Bootstrap (Std Err): iteration 86/100\r  Bootstrap (Std Err): iteration 87/100\r  Bootstrap (Std Err): iteration 88/100\r  Bootstrap (Std Err): iteration 89/100\r  Bootstrap (Std Err): iteration 90/100\r  Bootstrap (Std Err): iteration 91/100\r  Bootstrap (Std Err): iteration 92/100\r  Bootstrap (Std Err): iteration 93/100\r  Bootstrap (Std Err): iteration 94/100\r  Bootstrap (Std Err): iteration 95/100\r  Bootstrap (Std Err): iteration 96/100\r  Bootstrap (Std Err): iteration 97/100\r  Bootstrap (Std Err): iteration 98/100\r  Bootstrap (Std Err): iteration 99/100\r  Bootstrap (Std Err): iteration 100/100\n  CGI: Forward Gauss mean =    13.51 kJ/mol std =     4.03 kJ/mol\n  CGI: Reverse Gauss mean =     5.40 kJ/mol std =     8.49 kJ/mol\n  CGI: dG =     8.39 kJ/mol\n  CGI: Std Err (bootstrap:parametric) =     0.37 kJ/mol\n  CGI: Std Err (bootstrap) =     0.47 kJ/mol\n\n  Running KS-test...\n    Forward: gaussian quality = 0.41\n             ---&amp;gt; KS-Test Ok\n    Reverse: gaussian quality = 0.98\n             ---&amp;gt; KS-Test Ok\n\n --------------------------------------------------------\n             Bennett Acceptance Ratio     \n --------------------------------------------------------\n  Running Nelder-Mead Simplex algorithm... \n\r  Bootstrap (Std Err): iteration 1/100\r  Bootstrap (Std Err): iteration 2/100\r  Bootstrap (Std Err): iteration 3/100\r  Bootstrap (Std Err): iteration 4/100\r  Bootstrap (Std Err): iteration 5/100\r  Bootstrap (Std Err): iteration 6/100\r  Bootstrap (Std Err): iteration 7/100\r  Bootstrap (Std Err): iteration 8/100\r  Bootstrap (Std Err): iteration 9/100\r  Bootstrap (Std Err): iteration 10/100\r  Bootstrap (Std Err): iteration 11/100\r  Bootstrap (Std Err): iteration 12/100\r  Bootstrap (Std Err): iteration 13/100\r  Bootstrap (Std Err): iteration 14/100\r  Bootstrap (Std Err): iteration 15/100\r  Bootstrap (Std 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iteration 45/100\r  Bootstrap (Std Err): iteration 46/100\r  Bootstrap (Std Err): iteration 47/100\r  Bootstrap (Std Err): iteration 48/100\r  Bootstrap (Std Err): iteration 49/100\r  Bootstrap (Std Err): iteration 50/100\r  Bootstrap (Std Err): iteration 51/100\r  Bootstrap (Std Err): iteration 52/100\r  Bootstrap (Std Err): iteration 53/100\r  Bootstrap (Std Err): iteration 54/100\r  Bootstrap (Std Err): iteration 55/100\r  Bootstrap (Std Err): iteration 56/100\r  Bootstrap (Std Err): iteration 57/100\r  Bootstrap (Std Err): iteration 58/100\r  Bootstrap (Std Err): iteration 59/100\r  Bootstrap (Std Err): iteration 60/100\r  Bootstrap (Std Err): iteration 61/100\r  Bootstrap (Std Err): iteration 62/100\r  Bootstrap (Std Err): iteration 63/100\r  Bootstrap (Std Err): iteration 64/100\r  Bootstrap (Std Err): iteration 65/100\r  Bootstrap (Std Err): iteration 66/100\r  Bootstrap (Std Err): iteration 67/100\r  Bootstrap (Std Err): iteration 68/100\r  Bootstrap (Std Err): iteration 69/100\r  Bootstrap (Std Err): iteration 70/100\r  Bootstrap (Std Err): iteration 71/100\r  Bootstrap (Std Err): iteration 72/100\r  Bootstrap (Std Err): iteration 73/100\r  Bootstrap (Std Err): iteration 74/100\r  Bootstrap (Std Err): iteration 75/100\r  Bootstrap (Std Err): iteration 76/100\r  Bootstrap (Std Err): iteration 77/100\r  Bootstrap (Std Err): iteration 78/100\r  Bootstrap (Std Err): iteration 79/100\r  Bootstrap (Std Err): iteration 80/100\r  Bootstrap (Std Err): iteration 81/100\r  Bootstrap (Std Err): iteration 82/100\r  Bootstrap (Std Err): iteration 83/100\r  Bootstrap (Std Err): iteration 84/100\r  Bootstrap (Std Err): iteration 85/100\r  Bootstrap (Std Err): iteration 86/100\r  Bootstrap (Std Err): iteration 87/100\r  Bootstrap (Std Err): iteration 88/100\r  Bootstrap (Std Err): iteration 89/100\r  Bootstrap (Std Err): iteration 90/100\r  Bootstrap (Std Err): iteration 91/100\r  Bootstrap (Std Err): iteration 92/100\r  Bootstrap (Std Err): iteration 93/100\r  Bootstrap (Std Err): iteration 94/100\r  Bootstrap (Std Err): iteration 95/100\r  Bootstrap (Std Err): iteration 96/100\r  Bootstrap (Std Err): iteration 97/100\r  Bootstrap (Std Err): iteration 98/100\r  Bootstrap (Std Err): iteration 99/100\r  Bootstrap (Std Err): iteration 100/100\n  JARZ_Gauss: dG Forward =    10.19 kJ/mol\n  JARZ_Gauss: dG Reverse =    20.07 kJ/mol\n  JARZ_Gauss: dG Mean    =    15.13 kJ/mol\n  JARZ_Gauss: Std Err (analytical) Forward =     0.62 kJ/mol\n  JARZ_Gauss: Std Err (analytical) Reverse =     2.25 kJ/mol\n  JARZ_Gauss: Std Err Forward (bootstrap) =     0.59 kJ/mol\n  JARZ_Gauss: Std Err Reverse (bootstrap) =     2.54 kJ/mol\n ========================================================\n\n   Plotting histograms......\n\n   ......done...........\n\n   Execution time = 00:00:10\n\n\n2024-05-29 14:08:49,173 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_107/pmxanalyse/134cda47-3c06-4974-8c95-aa89297815ec&amp;#x27;, &amp;#x27;4862f460-ef77-46b9-bc3a-8e93ae5e953b&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58&amp;#x27;]\nChecking if empty file: /tmp/biobb/unitests_107/pmxanalyse/result.txt\nChecking if empty file: /tmp/biobb/unitests_107/pmxanalyse/plot.png\nComparing images of both files:\n     IMAGE_A: /tmp/biobb/unitests_107/pmxanalyse/plot.png\n     IMAGE_B: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/reference/pmx/ref_plot.png\n     IMAGE_A HASH: ffdfe78183a7f7df SIZE: 64 bits\n     IMAGE_B HASH: ffdfe78183a7f7df SIZE: 64 bits\n     TOLERANCE: 1.0%, ABS TOLERANCE: 1 bits, DIFFERENCE: 0 bits\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_107/pmxanalyse/pmxanalyse_log.out:file_utils.py:391 Executing biobb_pmx.pmxbiobb.pmxanalyse Version: 4.2.0\nINFO     /tmp/biobb/unitests_107/pmxanalyse/pmxanalyse_log.out:file_utils.py:172 Extracting: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/xvg_A.zip\nINFO     /tmp/biobb/unitests_107/pmxanalyse/pmxanalyse_log.out:file_utils.py:173 to:\nINFO     /tmp/biobb/unitests_107/pmxanalyse/pmxanalyse_log.out:file_utils.py:174 [&amp;#x27;4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame0/dhdl0.xvg&amp;#x27;, &amp;#x27;4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame1/dhdl1.xvg&amp;#x27;, &amp;#x27;4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame10/dhdl10.xvg&amp;#x27;, &amp;#x27;4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame11/dhdl11.xvg&amp;#x27;, &amp;#x27;4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame12/dhdl12.xvg&amp;#x27;, &amp;#x27;4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame13/dhdl13.xvg&amp;#x27;, &amp;#x27;4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame14/dhdl14.xvg&amp;#x27;, &amp;#x27;4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame15/dhdl15.xvg&amp;#x27;, &amp;#x27;4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame16/dhdl16.xvg&amp;#x27;, 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&amp;#x27;4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame99/dhdl99.xvg&amp;#x27;]\nINFO     /tmp/biobb/unitests_107/pmxanalyse/pmxanalyse_log.out:file_utils.py:172 Extracting: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/xvg_B.zip\nINFO     /tmp/biobb/unitests_107/pmxanalyse/pmxanalyse_log.out:file_utils.py:173 to:\nINFO     /tmp/biobb/unitests_107/pmxanalyse/pmxanalyse_log.out:file_utils.py:174 [&amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame0/dhdl0.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame1/dhdl1.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame10/dhdl10.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame11/dhdl11.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame12/dhdl12.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame13/dhdl13.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame14/dhdl14.xvg&amp;#x27;, 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&amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame39/dhdl39.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame4/dhdl4.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame40/dhdl40.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame41/dhdl41.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame42/dhdl42.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame43/dhdl43.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame44/dhdl44.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame45/dhdl45.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame46/dhdl46.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame47/dhdl47.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame48/dhdl48.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame49/dhdl49.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame5/dhdl5.xvg&amp;#x27;, 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&amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame62/dhdl62.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame63/dhdl63.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame64/dhdl64.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame65/dhdl65.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame66/dhdl66.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame67/dhdl67.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame68/dhdl68.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame69/dhdl69.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame7/dhdl7.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame70/dhdl70.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame71/dhdl71.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame72/dhdl72.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame73/dhdl73.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame74/dhdl74.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame75/dhdl75.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame76/dhdl76.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame77/dhdl77.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame78/dhdl78.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame79/dhdl79.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame8/dhdl8.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame80/dhdl80.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame81/dhdl81.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame82/dhdl82.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame83/dhdl83.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame84/dhdl84.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame85/dhdl85.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame86/dhdl86.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame87/dhdl87.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame88/dhdl88.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame89/dhdl89.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame9/dhdl9.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame90/dhdl90.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame91/dhdl91.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame92/dhdl92.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame93/dhdl93.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame94/dhdl94.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame95/dhdl95.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame96/dhdl96.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame97/dhdl97.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame98/dhdl98.xvg&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58/frame99/dhdl99.xvg&amp;#x27;]\nINFO     /tmp/biobb/unitests_107/pmxanalyse/pmxanalyse_log.out:cmd_wrapper.py:33 pmx analyse -fA 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame0/dhdl0.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame1/dhdl1.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame10/dhdl10.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame11/dhdl11.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame12/dhdl12.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame13/dhdl13.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame14/dhdl14.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame15/dhdl15.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame16/dhdl16.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame17/dhdl17.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame18/dhdl18.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame19/dhdl19.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame2/dhdl2.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame20/dhdl20.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame21/dhdl21.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame22/dhdl22.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame23/dhdl23.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame24/dhdl24.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame25/dhdl25.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame26/dhdl26.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame27/dhdl27.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame28/dhdl28.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame29/dhdl29.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame3/dhdl3.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame30/dhdl30.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame31/dhdl31.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame32/dhdl32.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame33/dhdl33.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame34/dhdl34.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame35/dhdl35.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame36/dhdl36.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame37/dhdl37.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame38/dhdl38.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame39/dhdl39.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame4/dhdl4.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame40/dhdl40.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame41/dhdl41.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame42/dhdl42.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame43/dhdl43.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame44/dhdl44.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame45/dhdl45.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame46/dhdl46.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame47/dhdl47.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame48/dhdl48.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame49/dhdl49.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame5/dhdl5.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame50/dhdl50.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame51/dhdl51.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame52/dhdl52.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame53/dhdl53.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame54/dhdl54.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame55/dhdl55.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame56/dhdl56.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame57/dhdl57.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame58/dhdl58.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame59/dhdl59.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame6/dhdl6.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame60/dhdl60.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame61/dhdl61.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame62/dhdl62.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame63/dhdl63.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame64/dhdl64.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame65/dhdl65.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame66/dhdl66.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame67/dhdl67.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame68/dhdl68.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame69/dhdl69.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame7/dhdl7.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame70/dhdl70.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame71/dhdl71.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame72/dhdl72.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame73/dhdl73.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame74/dhdl74.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame75/dhdl75.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame76/dhdl76.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame77/dhdl77.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame78/dhdl78.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame79/dhdl79.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame8/dhdl8.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame80/dhdl80.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame81/dhdl81.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame82/dhdl82.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame83/dhdl83.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame84/dhdl84.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame85/dhdl85.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame86/dhdl86.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame87/dhdl87.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame88/dhdl88.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame89/dhdl89.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame9/dhdl9.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame90/dhdl90.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame91/dhdl91.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame92/dhdl92.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame93/dhdl93.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame94/dhdl94.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame95/dhdl95.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame96/dhdl96.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame97/dhdl97.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame98/dhdl98.xvg 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame99/dhdl99.xvg -fB 37d9b214-2416-44b8-8368-33c741e7cf58/frame0/dhdl0.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame1/dhdl1.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame10/dhdl10.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame11/dhdl11.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame12/dhdl12.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame13/dhdl13.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame14/dhdl14.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame15/dhdl15.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame16/dhdl16.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame17/dhdl17.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame18/dhdl18.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame19/dhdl19.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame2/dhdl2.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame20/dhdl20.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame21/dhdl21.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame22/dhdl22.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame23/dhdl23.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame24/dhdl24.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame25/dhdl25.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame26/dhdl26.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame27/dhdl27.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame28/dhdl28.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame29/dhdl29.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame3/dhdl3.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame30/dhdl30.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame31/dhdl31.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame32/dhdl32.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame33/dhdl33.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame34/dhdl34.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame35/dhdl35.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame36/dhdl36.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame37/dhdl37.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame38/dhdl38.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame39/dhdl39.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame4/dhdl4.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame40/dhdl40.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame41/dhdl41.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame42/dhdl42.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame43/dhdl43.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame44/dhdl44.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame45/dhdl45.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame46/dhdl46.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame47/dhdl47.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame48/dhdl48.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame49/dhdl49.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame5/dhdl5.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame50/dhdl50.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame51/dhdl51.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame52/dhdl52.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame53/dhdl53.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame54/dhdl54.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame55/dhdl55.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame56/dhdl56.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame57/dhdl57.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame58/dhdl58.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame59/dhdl59.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame6/dhdl6.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame60/dhdl60.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame61/dhdl61.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame62/dhdl62.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame63/dhdl63.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame64/dhdl64.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame65/dhdl65.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame66/dhdl66.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame67/dhdl67.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame68/dhdl68.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame69/dhdl69.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame7/dhdl7.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame70/dhdl70.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame71/dhdl71.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame72/dhdl72.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame73/dhdl73.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame74/dhdl74.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame75/dhdl75.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame76/dhdl76.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame77/dhdl77.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame78/dhdl78.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame79/dhdl79.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame8/dhdl8.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame80/dhdl80.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame81/dhdl81.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame82/dhdl82.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame83/dhdl83.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame84/dhdl84.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame85/dhdl85.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame86/dhdl86.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame87/dhdl87.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame88/dhdl88.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame89/dhdl89.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame9/dhdl9.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame90/dhdl90.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame91/dhdl91.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame92/dhdl92.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame93/dhdl93.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame94/dhdl94.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame95/dhdl95.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame96/dhdl96.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame97/dhdl97.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame98/dhdl98.xvg 37d9b214-2416-44b8-8368-33c741e7cf58/frame99/dhdl99.xvg -o /tmp/biobb/unitests_107/pmxanalyse/134cda47-3c06-4974-8c95-aa89297815ec/result.txt -w /tmp/biobb/unitests_107/pmxanalyse/134cda47-3c06-4974-8c95-aa89297815ec/plot.png -m CGI BAR JARZ -t 298.15 -n 1 --skip 1 --prec 2 --units kJ --nbins 20 --dpi 600\n\nINFO     /tmp/biobb/unitests_107/pmxanalyse/pmxanalyse_log.out:cmd_wrapper.py:50 Exit code 0\n\nINFO     /tmp/biobb/unitests_107/pmxanalyse/pmxanalyse_log.out:cmd_wrapper.py:52 \n\n ========================================================\n                   PROCESSING THE DATA\n ========================================================\n  Forward Data\n    First accepted file: 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame0/dhdl0.xvg\n    # data points: 25001\n    Length of trajectory:   50.000 ps\n    Delta lambda:  0.00004\n\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame1/dhdl1.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame2/dhdl2.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame3/dhdl3.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame4/dhdl4.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame5/dhdl5.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame6/dhdl6.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame7/dhdl7.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame8/dhdl8.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame9/dhdl9.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame10/dhdl10.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame11/dhdl11.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame12/dhdl12.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame13/dhdl13.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame14/dhdl14.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame15/dhdl15.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame16/dhdl16.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame17/dhdl17.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame18/dhdl18.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame19/dhdl19.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame20/dhdl20.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame21/dhdl21.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame22/dhdl22.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame23/dhdl23.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame24/dhdl24.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame25/dhdl25.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame26/dhdl26.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame27/dhdl27.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame28/dhdl28.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame29/dhdl29.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame30/dhdl30.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame31/dhdl31.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame32/dhdl32.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame33/dhdl33.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame34/dhdl34.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame35/dhdl35.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame36/dhdl36.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame37/dhdl37.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame38/dhdl38.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame39/dhdl39.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame40/dhdl40.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame41/dhdl41.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame42/dhdl42.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame43/dhdl43.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame44/dhdl44.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame45/dhdl45.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame46/dhdl46.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame47/dhdl47.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame48/dhdl48.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame49/dhdl49.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame50/dhdl50.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame51/dhdl51.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame52/dhdl52.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame53/dhdl53.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame54/dhdl54.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame55/dhdl55.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame56/dhdl56.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame57/dhdl57.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame58/dhdl58.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame59/dhdl59.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame60/dhdl60.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame61/dhdl61.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame62/dhdl62.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame63/dhdl63.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame64/dhdl64.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame65/dhdl65.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame66/dhdl66.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame67/dhdl67.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame68/dhdl68.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame69/dhdl69.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame70/dhdl70.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame71/dhdl71.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame72/dhdl72.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame73/dhdl73.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame74/dhdl74.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame75/dhdl75.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame76/dhdl76.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame77/dhdl77.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame78/dhdl78.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame79/dhdl79.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame80/dhdl80.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame81/dhdl81.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame82/dhdl82.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame83/dhdl83.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame84/dhdl84.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame85/dhdl85.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame86/dhdl86.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame87/dhdl87.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame88/dhdl88.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame89/dhdl89.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame90/dhdl90.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame91/dhdl91.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame92/dhdl92.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame93/dhdl93.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame94/dhdl94.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame95/dhdl95.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame96/dhdl96.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame97/dhdl97.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame98/dhdl98.xvg\r    Reading 4862f460-ef77-46b9-bc3a-8e93ae5e953b/frame99/dhdl99.xvg\n\n  Reverse Data\n    First accepted file: 37d9b214-2416-44b8-8368-33c741e7cf58/frame0/dhdl0.xvg\n    # data points: 25001\n    Length of trajectory:   50.000 ps\n    Delta lambda: -0.00004\n\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame1/dhdl1.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame2/dhdl2.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame3/dhdl3.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame4/dhdl4.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame5/dhdl5.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame6/dhdl6.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame7/dhdl7.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame8/dhdl8.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame9/dhdl9.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame10/dhdl10.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame11/dhdl11.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame12/dhdl12.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame13/dhdl13.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame14/dhdl14.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame15/dhdl15.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame16/dhdl16.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame17/dhdl17.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame18/dhdl18.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame19/dhdl19.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame20/dhdl20.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame21/dhdl21.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame22/dhdl22.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame23/dhdl23.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame24/dhdl24.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame25/dhdl25.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame26/dhdl26.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame27/dhdl27.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame28/dhdl28.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame29/dhdl29.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame30/dhdl30.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame31/dhdl31.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame32/dhdl32.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame33/dhdl33.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame34/dhdl34.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame35/dhdl35.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame36/dhdl36.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame37/dhdl37.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame38/dhdl38.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame39/dhdl39.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame40/dhdl40.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame41/dhdl41.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame42/dhdl42.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame43/dhdl43.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame44/dhdl44.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame45/dhdl45.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame46/dhdl46.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame47/dhdl47.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame48/dhdl48.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame49/dhdl49.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame50/dhdl50.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame51/dhdl51.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame52/dhdl52.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame53/dhdl53.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame54/dhdl54.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame55/dhdl55.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame56/dhdl56.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame57/dhdl57.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame58/dhdl58.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame59/dhdl59.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame60/dhdl60.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame61/dhdl61.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame62/dhdl62.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame63/dhdl63.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame64/dhdl64.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame65/dhdl65.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame66/dhdl66.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame67/dhdl67.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame68/dhdl68.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame69/dhdl69.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame70/dhdl70.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame71/dhdl71.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame72/dhdl72.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame73/dhdl73.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame74/dhdl74.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame75/dhdl75.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame76/dhdl76.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame77/dhdl77.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame78/dhdl78.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame79/dhdl79.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame80/dhdl80.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame81/dhdl81.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame82/dhdl82.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame83/dhdl83.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame84/dhdl84.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame85/dhdl85.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame86/dhdl86.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame87/dhdl87.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame88/dhdl88.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame89/dhdl89.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame90/dhdl90.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame91/dhdl91.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame92/dhdl92.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame93/dhdl93.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame94/dhdl94.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame95/dhdl95.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame96/dhdl96.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame97/dhdl97.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame98/dhdl98.xvg\r    Reading 37d9b214-2416-44b8-8368-33c741e7cf58/frame99/dhdl99.xvg\n\n ========================================================\n                       ANALYSIS\n ========================================================\n  Number of forward (0-&amp;gt;1) trajectories: 100\n  Number of reverse (1-&amp;gt;0) trajectories: 100\n  Temperature : 298.15 K\n\n --------------------------------------------------------\n             Crooks Gaussian Intersection     \n --------------------------------------------------------\n  Calculating Intersection...\n\r  Bootstrap (Std Err): iteration 1/100\r  Bootstrap (Std Err): iteration 2/100\r  Bootstrap (Std Err): iteration 3/100\r  Bootstrap (Std Err): iteration 4/100\r  Bootstrap (Std Err): iteration 5/100\r  Bootstrap (Std Err): iteration 6/100\r  Bootstrap (Std Err): iteration 7/100\r  Bootstrap (Std Err): iteration 8/100\r  Bootstrap (Std Err): iteration 9/100\r  Bootstrap (Std Err): iteration 10/100\r  Bootstrap (Std Err): iteration 11/100\r  Bootstrap (Std Err): iteration 12/100\r  Bootstrap (Std Err): iteration 13/100\r  Bootstrap (Std Err): iteration 14/100\r  Bootstrap (Std Err): iteration 15/100\r  Bootstrap (Std Err): iteration 16/100\r  Bootstrap (Std Err): iteration 17/100\r  Bootstrap (Std Err): iteration 18/100\r  Bootstrap (Std Err): iteration 19/100\r  Bootstrap (Std Err): iteration 20/100\r  Bootstrap (Std Err): iteration 21/100\r  Bootstrap (Std Err): iteration 22/100\r  Bootstrap (Std Err): iteration 23/100\r  Bootstrap (Std Err): iteration 24/100\r  Bootstrap (Std Err): iteration 25/100\r  Bootstrap (Std Err): iteration 26/100\r  Bootstrap (Std Err): iteration 27/100\r  Bootstrap (Std Err): iteration 28/100\r  Bootstrap (Std Err): iteration 29/100\r  Bootstrap (Std Err): iteration 30/100\r  Bootstrap (Std Err): iteration 31/100\r  Bootstrap (Std Err): iteration 32/100\r  Bootstrap (Std Err): iteration 33/100\r  Bootstrap (Std Err): iteration 34/100\r  Bootstrap (Std Err): iteration 35/100\r  Bootstrap (Std Err): iteration 36/100\r  Bootstrap (Std Err): iteration 37/100\r  Bootstrap (Std Err): iteration 38/100\r  Bootstrap (Std Err): iteration 39/100\r  Bootstrap (Std Err): iteration 40/100\r  Bootstrap (Std Err): iteration 41/100\r  Bootstrap (Std Err): iteration 42/100\r  Bootstrap (Std Err): iteration 43/100\r  Bootstrap (Std Err): iteration 44/100\r  Bootstrap (Std Err): iteration 45/100\r  Bootstrap (Std Err): iteration 46/100\r  Bootstrap (Std Err): iteration 47/100\r  Bootstrap (Std Err): iteration 48/100\r  Bootstrap (Std Err): iteration 49/100\r  Bootstrap (Std Err): iteration 50/100\r  Bootstrap (Std Err): iteration 51/100\r  Bootstrap (Std Err): iteration 52/100\r  Bootstrap (Std Err): iteration 53/100\r  Bootstrap (Std Err): iteration 54/100\r  Bootstrap (Std Err): iteration 55/100\r  Bootstrap (Std Err): iteration 56/100\r  Bootstrap (Std Err): iteration 57/100\r  Bootstrap (Std Err): iteration 58/100\r  Bootstrap (Std Err): iteration 59/100\r  Bootstrap (Std Err): iteration 60/100\r  Bootstrap (Std Err): iteration 61/100\r  Bootstrap (Std Err): iteration 62/100\r  Bootstrap (Std Err): iteration 63/100\r  Bootstrap (Std Err): iteration 64/100\r  Bootstrap (Std Err): iteration 65/100\r  Bootstrap (Std Err): iteration 66/100\r  Bootstrap (Std Err): iteration 67/100\r  Bootstrap (Std Err): iteration 68/100\r  Bootstrap (Std Err): iteration 69/100\r  Bootstrap (Std Err): iteration 70/100\r  Bootstrap (Std Err): iteration 71/100\r  Bootstrap (Std Err): iteration 72/100\r  Bootstrap (Std Err): iteration 73/100\r  Bootstrap (Std Err): iteration 74/100\r  Bootstrap (Std Err): iteration 75/100\r  Bootstrap (Std Err): iteration 76/100\r  Bootstrap (Std Err): iteration 77/100\r  Bootstrap (Std Err): iteration 78/100\r  Bootstrap (Std Err): iteration 79/100\r  Bootstrap (Std Err): iteration 80/100\r  Bootstrap (Std Err): iteration 81/100\r  Bootstrap (Std Err): iteration 82/100\r  Bootstrap (Std Err): iteration 83/100\r  Bootstrap (Std Err): iteration 84/100\r  Bootstrap (Std Err): iteration 85/100\r  Bootstrap (Std Err): iteration 86/100\r  Bootstrap (Std Err): iteration 87/100\r  Bootstrap (Std Err): iteration 88/100\r  Bootstrap (Std Err): iteration 89/100\r  Bootstrap (Std Err): iteration 90/100\r  Bootstrap (Std Err): iteration 91/100\r  Bootstrap (Std Err): iteration 92/100\r  Bootstrap (Std Err): iteration 93/100\r  Bootstrap (Std Err): iteration 94/100\r  Bootstrap (Std Err): iteration 95/100\r  Bootstrap (Std Err): iteration 96/100\r  Bootstrap (Std Err): iteration 97/100\r  Bootstrap (Std Err): iteration 98/100\r  Bootstrap (Std Err): iteration 99/100\r  Bootstrap (Std Err): iteration 100/100\n  CGI: Forward Gauss mean =    13.51 kJ/mol std =     4.03 kJ/mol\n  CGI: Reverse Gauss mean =     5.40 kJ/mol std =     8.49 kJ/mol\n  CGI: dG =     8.39 kJ/mol\n  CGI: Std Err (bootstrap:parametric) =     0.37 kJ/mol\n  CGI: Std Err (bootstrap) =     0.47 kJ/mol\n\n  Running KS-test...\n    Forward: gaussian quality = 0.41\n             ---&amp;gt; KS-Test Ok\n    Reverse: gaussian quality = 0.98\n             ---&amp;gt; KS-Test Ok\n\n --------------------------------------------------------\n             Bennett Acceptance Ratio     \n --------------------------------------------------------\n  Running Nelder-Mead Simplex algorithm... \n\r  Bootstrap (Std Err): iteration 1/100\r  Bootstrap (Std Err): iteration 2/100\r  Bootstrap (Std Err): iteration 3/100\r  Bootstrap (Std Err): iteration 4/100\r  Bootstrap (Std Err): iteration 5/100\r  Bootstrap (Std Err): iteration 6/100\r  Bootstrap (Std Err): iteration 7/100\r  Bootstrap (Std Err): iteration 8/100\r  Bootstrap (Std Err): iteration 9/100\r  Bootstrap (Std Err): iteration 10/100\r  Bootstrap (Std Err): iteration 11/100\r  Bootstrap (Std Err): iteration 12/100\r  Bootstrap (Std Err): iteration 13/100\r  Bootstrap (Std Err): iteration 14/100\r  Bootstrap (Std Err): iteration 15/100\r  Bootstrap (Std Err): iteration 16/100\r  Bootstrap (Std Err): iteration 17/100\r  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Bootstrap (Std Err): iteration 71/100\r  Bootstrap (Std Err): iteration 72/100\r  Bootstrap (Std Err): iteration 73/100\r  Bootstrap (Std Err): iteration 74/100\r  Bootstrap (Std Err): iteration 75/100\r  Bootstrap (Std Err): iteration 76/100\r  Bootstrap (Std Err): iteration 77/100\r  Bootstrap (Std Err): iteration 78/100\r  Bootstrap (Std Err): iteration 79/100\r  Bootstrap (Std Err): iteration 80/100\r  Bootstrap (Std Err): iteration 81/100\r  Bootstrap (Std Err): iteration 82/100\r  Bootstrap (Std Err): iteration 83/100\r  Bootstrap (Std Err): iteration 84/100\r  Bootstrap (Std Err): iteration 85/100\r  Bootstrap (Std Err): iteration 86/100\r  Bootstrap (Std Err): iteration 87/100\r  Bootstrap (Std Err): iteration 88/100\r  Bootstrap (Std Err): iteration 89/100\r  Bootstrap (Std Err): iteration 90/100\r  Bootstrap (Std Err): iteration 91/100\r  Bootstrap (Std Err): iteration 92/100\r  Bootstrap (Std Err): iteration 93/100\r  Bootstrap (Std Err): iteration 94/100\r  Bootstrap (Std Err): iteration 95/100\r  Bootstrap (Std Err): iteration 96/100\r  Bootstrap (Std Err): iteration 97/100\r  Bootstrap (Std Err): iteration 98/100\r  Bootstrap (Std Err): iteration 99/100\r  Bootstrap (Std Err): iteration 100/100\n  JARZ_Gauss: dG Forward =    10.19 kJ/mol\n  JARZ_Gauss: dG Reverse =    20.07 kJ/mol\n  JARZ_Gauss: dG Mean    =    15.13 kJ/mol\n  JARZ_Gauss: Std Err (analytical) Forward =     0.62 kJ/mol\n  JARZ_Gauss: Std Err (analytical) Reverse =     2.25 kJ/mol\n  JARZ_Gauss: Std Err Forward (bootstrap) =     0.59 kJ/mol\n  JARZ_Gauss: Std Err Reverse (bootstrap) =     2.54 kJ/mol\n ========================================================\n\n   Plotting histograms......\n\n   ......done...........\n\n   Execution time = 00:00:10\n\n\nINFO     /tmp/biobb/unitests_107/pmxanalyse/pmxanalyse_log.out:file_utils.py:391 Removed: [&amp;#x27;/tmp/biobb/unitests_107/pmxanalyse/134cda47-3c06-4974-8c95-aa89297815ec&amp;#x27;, &amp;#x27;4862f460-ef77-46b9-bc3a-8e93ae5e953b&amp;#x27;, &amp;#x27;37d9b214-2416-44b8-8368-33c741e7cf58&amp;#x27;]\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_107\n&#34;}], &#34;biobb_pmx/test/unitests/test_pmx/test_pmxatom_mapping.py::TestPmxatom_mapping::test_pmxatom_mapping&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_pmx/test/unitests/test_pmx/test_pmxatom_mapping.py::TestPmxatom_mapping::test_pmxatom_mapping&#34;, &#34;duration&#34;: &#34;00:00:05&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_pmx/test/unitests/test_pmx/test_pmxatom_mapping.py::TestPmxatom_mapping::test_pmxatom_mapping&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;00:00:05&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-05-29 14:08:49,866 [MainThread  ] [INFO ]  Executing biobb_pmx.pmxbiobb.pmxatom_mapping Version: 4.2.0\n2024-05-29 14:08:49,866 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/lig1.pdb to /tmp/biobb/unitests_107/pmxatom_mapping/2f9749e3-ad72-4acb-838d-4acde6a17487\n2024-05-29 14:08:49,867 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/lig2.pdb to /tmp/biobb/unitests_107/pmxatom_mapping/2f9749e3-ad72-4acb-838d-4acde6a17487\n2024-05-29 14:08:49,867 [MainThread  ] [INFO ]  pmx atomMapping -i1 /tmp/biobb/unitests_107/pmxatom_mapping/2f9749e3-ad72-4acb-838d-4acde6a17487/lig1.pdb -i2 /tmp/biobb/unitests_107/pmxatom_mapping/2f9749e3-ad72-4acb-838d-4acde6a17487/lig2.pdb -o1 /tmp/biobb/unitests_107/pmxatom_mapping/2f9749e3-ad72-4acb-838d-4acde6a17487/pairs1.dat -o2 /tmp/biobb/unitests_107/pmxatom_mapping/2f9749e3-ad72-4acb-838d-4acde6a17487/pairs2.dat -log /tmp/biobb/unitests_107/pmxatom_mapping/2f9749e3-ad72-4acb-838d-4acde6a17487/atom_mapping.log --d 0.05\n\n2024-05-29 14:08:54,587 [MainThread  ] [INFO ]  Exit code 0\n\n2024-05-29 14:08:54,587 [MainThread  ] [INFO ]  atomMapping__log_&amp;gt; Morphable atoms will be identified using the following methods:\natomMapping__log_&amp;gt; Alignment: True\natomMapping__log_&amp;gt; MCS: True\natomMapping__log_&amp;gt; Initializing the main LigandsAtomMapping object\natomMapping__log_&amp;gt; The topology matching approach will be used (MCS)\natomMapping__log_&amp;gt; fmcs module: Copyright (c) 2012 Andrew Dalke Scientific AB\natomMapping__log_&amp;gt; MCS: trying to run an MCS using all atoms: modified molecules, match elements...\natomMapping__log_&amp;gt; MCS searching...\natomMapping__log_&amp;gt; Found 4 MCSs in total (mol1: 2, mol2: 2), each with 22 atoms and 23 bonds\natomMapping__log_&amp;gt; Chirality check.\natomMapping__log_&amp;gt; Avoiding breaking rings.\natomMapping__log_&amp;gt; Final MCS that survived after pruning: 33 atoms\natomMapping__log_&amp;gt; MCS: all atoms, modified molecules, size of mapping: 33\natomMapping__log_&amp;gt; MCS: trying to run an MCS using all atoms: unmodified molecules, match elements...\natomMapping__log_&amp;gt; MCS searching...\natomMapping__log_&amp;gt; Found 4 MCSs in total (mol1: 2, mol2: 2), each with 22 atoms and 23 bonds\natomMapping__log_&amp;gt; Chirality check.\natomMapping__log_&amp;gt; Avoiding breaking rings.\natomMapping__log_&amp;gt; Final MCS that survived after pruning: 33 atoms\natomMapping__log_&amp;gt; MCS: all atoms, unmodified molecules, size of mapping: 33\natomMapping__log_&amp;gt; MCS: trying to run an MCS using rings only...\natomMapping__log_&amp;gt; MCS searching...\natomMapping__log_&amp;gt; Found 576 MCSs in total (mol1: 24, mol2: 24), each with 6 atoms and 6 bonds\natomMapping__log_&amp;gt; Chirality check.\natomMapping__log_&amp;gt; Avoiding breaking rings.\natomMapping__log_&amp;gt; Final MCS that survived after pruning: 7 atoms\natomMapping__log_&amp;gt; MCS: using variant with the mapping size of 33\natomMapping__log_&amp;gt; The alignment approach will be used\natomMapping__log_&amp;gt; Tosco, P., Balle, T. &amp;amp; Shiri, F. Open3DALIGN: an open-source software aimed at unsupervised ligand alignment. J Comput Aided Mol Des 25:777-83 (2011)\natomMapping__log_&amp;gt; Alignment is based on atom logP contributions: S. A. Wildman and G. M. Crippen JCICS _39_ 868-873 (1999)\natomMapping__log_&amp;gt; Alignment: trying to align all atoms...\natomMapping__log_&amp;gt; Avoiding breaking rings.\natomMapping__log_&amp;gt; Alignment: size of mapping: 25\natomMapping__log_&amp;gt; Alignment: trying to align rings only...\natomMapping__log_&amp;gt; Avoiding breaking rings.\natomMapping__log_&amp;gt; Size of mapping: 31\natomMapping__log_&amp;gt; Alignment: using ring only alignment result.\natomMapping__log_&amp;gt; The final result is based on the MCS.\n\natomMapping__log_&amp;gt; Final results:\natomMapping__log_&amp;gt; Atoms considered in mol1: 39\natomMapping__log_&amp;gt; Atoms considered in mol2: 39\natomMapping__log_&amp;gt; Morphable atoms in both molecules: 33 33\natomMapping__log_&amp;gt; Dissimilarity (distance) score: 0.1538\n\n\n2024-05-29 14:08:54,588 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_107/pmxatom_mapping/2f9749e3-ad72-4acb-838d-4acde6a17487&amp;#x27;]\nChecking if empty file: /tmp/biobb/unitests_107/pmxatom_mapping/pairs1.dat\nChecking if empty file: /tmp/biobb/unitests_107/pmxatom_mapping/pairs2.dat\nComparing: \n        File_A: /tmp/biobb/unitests_107/pmxatom_mapping/pairs1.dat\n        File_B: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/reference/pmx/ref_pairs1.dat\n        File_A hash: b&amp;#x27;r\\x0f\\xa3\\xb7,\\xd2D\\xcbo&amp;quot;.\\xc5o%\\x1fXD\\xce3\\xaf\\xb6\\xe4:V\\xae\\x04\\x1e\\x90Nd\\xf4\\x87&amp;#x27;\n        File_B hash: b&amp;#x27;r\\x0f\\xa3\\xb7,\\xd2D\\xcbo&amp;quot;.\\xc5o%\\x1fXD\\xce3\\xaf\\xb6\\xe4:V\\xae\\x04\\x1e\\x90Nd\\xf4\\x87&amp;#x27;\nComparing: \n        File_A: /tmp/biobb/unitests_107/pmxatom_mapping/pairs2.dat\n        File_B: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/reference/pmx/ref_pairs2.dat\n        File_A hash: b&amp;#x27;\\xc8|}\\xca\\xb4\\x1c\\x89\\xe3@W\\xd1\\xa7\\xe7\\x06\\xca\\xbb\\xae#M$6Z2\\xba\\xadXj\\x85\\xd1\\xa0\\xa8\\xad&amp;#x27;\n        File_B hash: b&amp;#x27;\\xc8|}\\xca\\xb4\\x1c\\x89\\xe3@W\\xd1\\xa7\\xe7\\x06\\xca\\xbb\\xae#M$6Z2\\xba\\xadXj\\x85\\xd1\\xa0\\xa8\\xad&amp;#x27;\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_107/pmxatom_mapping/pmxatom_mapping_log.out:file_utils.py:391 Executing biobb_pmx.pmxbiobb.pmxatom_mapping Version: 4.2.0\nINFO     /tmp/biobb/unitests_107/pmxatom_mapping/pmxatom_mapping_log.out:file_utils.py:391 Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/lig1.pdb to /tmp/biobb/unitests_107/pmxatom_mapping/2f9749e3-ad72-4acb-838d-4acde6a17487\nINFO     /tmp/biobb/unitests_107/pmxatom_mapping/pmxatom_mapping_log.out:file_utils.py:391 Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/lig2.pdb to /tmp/biobb/unitests_107/pmxatom_mapping/2f9749e3-ad72-4acb-838d-4acde6a17487\nINFO     /tmp/biobb/unitests_107/pmxatom_mapping/pmxatom_mapping_log.out:cmd_wrapper.py:33 pmx atomMapping -i1 /tmp/biobb/unitests_107/pmxatom_mapping/2f9749e3-ad72-4acb-838d-4acde6a17487/lig1.pdb -i2 /tmp/biobb/unitests_107/pmxatom_mapping/2f9749e3-ad72-4acb-838d-4acde6a17487/lig2.pdb -o1 /tmp/biobb/unitests_107/pmxatom_mapping/2f9749e3-ad72-4acb-838d-4acde6a17487/pairs1.dat -o2 /tmp/biobb/unitests_107/pmxatom_mapping/2f9749e3-ad72-4acb-838d-4acde6a17487/pairs2.dat -log /tmp/biobb/unitests_107/pmxatom_mapping/2f9749e3-ad72-4acb-838d-4acde6a17487/atom_mapping.log --d 0.05\n\nINFO     /tmp/biobb/unitests_107/pmxatom_mapping/pmxatom_mapping_log.out:cmd_wrapper.py:50 Exit code 0\n\nINFO     /tmp/biobb/unitests_107/pmxatom_mapping/pmxatom_mapping_log.out:cmd_wrapper.py:52 atomMapping__log_&amp;gt; Morphable atoms will be identified using the following methods:\natomMapping__log_&amp;gt; Alignment: True\natomMapping__log_&amp;gt; MCS: True\natomMapping__log_&amp;gt; Initializing the main LigandsAtomMapping object\natomMapping__log_&amp;gt; The topology matching approach will be used (MCS)\natomMapping__log_&amp;gt; fmcs module: Copyright (c) 2012 Andrew Dalke Scientific AB\natomMapping__log_&amp;gt; MCS: trying to run an MCS using all atoms: modified molecules, match elements...\natomMapping__log_&amp;gt; MCS searching...\natomMapping__log_&amp;gt; Found 4 MCSs in total (mol1: 2, mol2: 2), each with 22 atoms and 23 bonds\natomMapping__log_&amp;gt; Chirality check.\natomMapping__log_&amp;gt; Avoiding breaking rings.\natomMapping__log_&amp;gt; Final MCS that survived after pruning: 33 atoms\natomMapping__log_&amp;gt; MCS: all atoms, modified molecules, size of mapping: 33\natomMapping__log_&amp;gt; MCS: trying to run an MCS using all atoms: unmodified molecules, match elements...\natomMapping__log_&amp;gt; MCS searching...\natomMapping__log_&amp;gt; Found 4 MCSs in total (mol1: 2, mol2: 2), each with 22 atoms and 23 bonds\natomMapping__log_&amp;gt; Chirality check.\natomMapping__log_&amp;gt; Avoiding breaking rings.\natomMapping__log_&amp;gt; Final MCS that survived after pruning: 33 atoms\natomMapping__log_&amp;gt; MCS: all atoms, unmodified molecules, size of mapping: 33\natomMapping__log_&amp;gt; MCS: trying to run an MCS using rings only...\natomMapping__log_&amp;gt; MCS searching...\natomMapping__log_&amp;gt; Found 576 MCSs in total (mol1: 24, mol2: 24), each with 6 atoms and 6 bonds\natomMapping__log_&amp;gt; Chirality check.\natomMapping__log_&amp;gt; Avoiding breaking rings.\natomMapping__log_&amp;gt; Final MCS that survived after pruning: 7 atoms\natomMapping__log_&amp;gt; MCS: using variant with the mapping size of 33\natomMapping__log_&amp;gt; The alignment approach will be used\natomMapping__log_&amp;gt; Tosco, P., Balle, T. &amp;amp; Shiri, F. Open3DALIGN: an open-source software aimed at unsupervised ligand alignment. J Comput Aided Mol Des 25:777-83 (2011)\natomMapping__log_&amp;gt; Alignment is based on atom logP contributions: S. A. Wildman and G. M. Crippen JCICS _39_ 868-873 (1999)\natomMapping__log_&amp;gt; Alignment: trying to align all atoms...\natomMapping__log_&amp;gt; Avoiding breaking rings.\natomMapping__log_&amp;gt; Alignment: size of mapping: 25\natomMapping__log_&amp;gt; Alignment: trying to align rings only...\natomMapping__log_&amp;gt; Avoiding breaking rings.\natomMapping__log_&amp;gt; Size of mapping: 31\natomMapping__log_&amp;gt; Alignment: using ring only alignment result.\natomMapping__log_&amp;gt; The final result is based on the MCS.\n\natomMapping__log_&amp;gt; Final results:\natomMapping__log_&amp;gt; Atoms considered in mol1: 39\natomMapping__log_&amp;gt; Atoms considered in mol2: 39\natomMapping__log_&amp;gt; Morphable atoms in both molecules: 33 33\natomMapping__log_&amp;gt; Dissimilarity (distance) score: 0.1538\n\n\nINFO     /tmp/biobb/unitests_107/pmxatom_mapping/pmxatom_mapping_log.out:file_utils.py:391 Removed: [&amp;#x27;/tmp/biobb/unitests_107/pmxatom_mapping/2f9749e3-ad72-4acb-838d-4acde6a17487&amp;#x27;]\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_107\n&#34;}], &#34;biobb_pmx/test/unitests/test_pmx/test_pmxcreate_top.py::TestPmxcreate_top::test_pmxcreate_top&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_pmx/test/unitests/test_pmx/test_pmxcreate_top.py::TestPmxcreate_top::test_pmxcreate_top&#34;, &#34;duration&#34;: &#34;41 ms&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_pmx/test/unitests/test_pmx/test_pmxcreate_top.py::TestPmxcreate_top::test_pmxcreate_top&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;41 ms&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-05-29 14:08:54,619 [MainThread  ] [INFO ]  Executing biobb_pmx.pmxbiobb.pmxcreate_top Version: 4.2.0\n2024-05-29 14:08:54,620 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/topo1.itp to /tmp/biobb/unitests_107/pmxcreate_top/93a1cde4-17e1-47e1-95f5-3d7a98aaf904\n2024-05-29 14:08:54,620 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/topo2.itp to /tmp/biobb/unitests_107/pmxcreate_top/93a1cde4-17e1-47e1-95f5-3d7a98aaf904\n2024-05-29 14:08:54,620 [MainThread  ] [INFO ]  Running create_top from pmx package...\n\n2024-05-29 14:08:54,620 [MainThread  ] [INFO ]  Creating cac6a6e0-f52e-439d-b218-21e565225a79 temporary folder\n2024-05-29 14:08:54,620 [MainThread  ] [INFO ]  Creating topo1.itp itp file in temporary folder\n2024-05-29 14:08:54,621 [MainThread  ] [INFO ]  Creating topo2.itp itp file in temporary folder\n2024-05-29 14:08:54,621 [MainThread  ] [INFO ]  Compressing topology to: /tmp/biobb/unitests_107/pmxcreate_top/topo.zip\n2024-05-29 14:08:54,621 [MainThread  ] [INFO ]  Ignored file amber99sb-star-ildn-mut.ff/forcefield.itp\n2024-05-29 14:08:54,622 [MainThread  ] [INFO ]  Ignored file amber99sb-star-ildn-mut.ff/spce.itp\n2024-05-29 14:08:54,622 [MainThread  ] [INFO ]  Ignored file amber99sb-star-ildn-mut.ff/ions.itp\n2024-05-29 14:08:54,623 [MainThread  ] [INFO ]  Adding:\n2024-05-29 14:08:54,623 [MainThread  ] [INFO ]  [&amp;#x27;topo1.itp&amp;#x27;, &amp;#x27;topo2.itp&amp;#x27;, &amp;#x27;topology.top&amp;#x27;]\n2024-05-29 14:08:54,623 [MainThread  ] [INFO ]  to: /tmp/biobb/unitests_107/pmxcreate_top/topo.zip\n2024-05-29 14:08:54,623 [MainThread  ] [INFO ]  Removed: [&amp;#x27;topo1.itp&amp;#x27;, &amp;#x27;topo2.itp&amp;#x27;, &amp;#x27;topology.top&amp;#x27;]\n2024-05-29 14:08:54,623 [MainThread  ] [INFO ]  Exit code 0\n\n2024-05-29 14:08:54,623 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_107/pmxcreate_top/93a1cde4-17e1-47e1-95f5-3d7a98aaf904&amp;#x27;]\nChecking if empty file: /tmp/biobb/unitests_107/pmxcreate_top/topo.zip\nThis is a ZIP comparison!\nUnzipping:\nCreating a unique_dir for: /tmp/biobb/unitests_107/pmxcreate_top/topo.zip\nCreating a unique_dir for: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/reference/pmx/ref_hybridTopo.zip\nComparing TOP/ITP:\n     FILE_A: 5d84adea-66b9-4d29-ab69-9d5779fe5927/topo1.itp\n     FILE_B: 64c12db5-19c7-4676-82b4-a7bc4faf6565/topo1.itp\nComparing TOP/ITP:\n     FILE_A: 5d84adea-66b9-4d29-ab69-9d5779fe5927/topo2.itp\n     FILE_B: 64c12db5-19c7-4676-82b4-a7bc4faf6565/topo2.itp\nComparing TOP/ITP:\n     FILE_A: 5d84adea-66b9-4d29-ab69-9d5779fe5927/topology.top\n     FILE_B: 64c12db5-19c7-4676-82b4-a7bc4faf6565/topology.top\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:391 Executing biobb_pmx.pmxbiobb.pmxcreate_top Version: 4.2.0\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:391 Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/topo1.itp to /tmp/biobb/unitests_107/pmxcreate_top/93a1cde4-17e1-47e1-95f5-3d7a98aaf904\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:391 Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/topo2.itp to /tmp/biobb/unitests_107/pmxcreate_top/93a1cde4-17e1-47e1-95f5-3d7a98aaf904\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:391 Running create_top from pmx package...\n\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:391 Creating cac6a6e0-f52e-439d-b218-21e565225a79 temporary folder\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:391 Creating topo1.itp itp file in temporary folder\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:391 Creating topo2.itp itp file in temporary folder\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:391 Compressing topology to: /tmp/biobb/unitests_107/pmxcreate_top/topo.zip\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:203 Ignored file amber99sb-star-ildn-mut.ff/forcefield.itp\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:203 Ignored file amber99sb-star-ildn-mut.ff/spce.itp\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:203 Ignored file amber99sb-star-ildn-mut.ff/ions.itp\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:148 Adding:\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:149 [&amp;#x27;topo1.itp&amp;#x27;, &amp;#x27;topo2.itp&amp;#x27;, &amp;#x27;topology.top&amp;#x27;]\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:150 to: /tmp/biobb/unitests_107/pmxcreate_top/topo.zip\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:391 Removed: [&amp;#x27;topo1.itp&amp;#x27;, &amp;#x27;topo2.itp&amp;#x27;, &amp;#x27;topology.top&amp;#x27;]\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:391 Exit code 0\n\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:391 Removed: [&amp;#x27;/tmp/biobb/unitests_107/pmxcreate_top/93a1cde4-17e1-47e1-95f5-3d7a98aaf904&amp;#x27;]\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_107\n&#34;}], &#34;biobb_pmx/test/unitests/test_pmx/test_pmxgentop.py::TestPmxgentop::test_pmxgentop&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_pmx/test/unitests/test_pmx/test_pmxgentop.py::TestPmxgentop::test_pmxgentop&#34;, &#34;duration&#34;: &#34;00:00:07&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_pmx/test/unitests/test_pmx/test_pmxgentop.py::TestPmxgentop::test_pmxgentop&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;00:00:07&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-05-29 14:08:54,661 [MainThread  ] [INFO ]  Executing biobb_pmx.pmxbiobb.pmxgentop Version: 4.2.0\n2024-05-29 14:08:54,663 [MainThread  ] [INFO ]  Extracting: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/mut_gmx.top.zip\n2024-05-29 14:08:54,663 [MainThread  ] [INFO ]  to:\n2024-05-29 14:08:54,663 [MainThread  ] [INFO ]  [&amp;#x27;2a1f205f-05f1-4208-9f8e-ecf00145679f/p2g.top&amp;#x27;, &amp;#x27;2a1f205f-05f1-4208-9f8e-ecf00145679f/p2g_Ion.itp&amp;#x27;, &amp;#x27;2a1f205f-05f1-4208-9f8e-ecf00145679f/p2g_Protein_chain_A.itp&amp;#x27;, &amp;#x27;2a1f205f-05f1-4208-9f8e-ecf00145679f/posre_Ion.itp&amp;#x27;, &amp;#x27;2a1f205f-05f1-4208-9f8e-ecf00145679f/posre_Protein_chain_A.itp&amp;#x27;]\n2024-05-29 14:08:54,663 [MainThread  ] [INFO ]  Unzipping: \n2024-05-29 14:08:54,663 [MainThread  ] [INFO ]  /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/mut_gmx.top.zip\n2024-05-29 14:08:54,663 [MainThread  ] [INFO ]  To: \n2024-05-29 14:08:54,663 [MainThread  ] [INFO ]  2a1f205f-05f1-4208-9f8e-ecf00145679f/p2g.top\n2024-05-29 14:08:54,663 [MainThread  ] [INFO ]  2a1f205f-05f1-4208-9f8e-ecf00145679f/p2g_Ion.itp\n2024-05-29 14:08:54,663 [MainThread  ] [INFO ]  2a1f205f-05f1-4208-9f8e-ecf00145679f/p2g_Protein_chain_A.itp\n2024-05-29 14:08:54,663 [MainThread  ] [INFO ]  2a1f205f-05f1-4208-9f8e-ecf00145679f/posre_Ion.itp\n2024-05-29 14:08:54,663 [MainThread  ] [INFO ]  2a1f205f-05f1-4208-9f8e-ecf00145679f/posre_Protein_chain_A.itp\n2024-05-29 14:08:54,664 [MainThread  ] [INFO ]  unique_dir_output_file: 28fda8c3-0300-4170-a92b-857c292c97ec/pmxgentop_p2g.top\n2024-05-29 14:08:54,664 [MainThread  ] [INFO ]  pmx gentop -o 28fda8c3-0300-4170-a92b-857c292c97ec/pmxgentop_p2g.top -ff amber99sb-star-ildn-mut -p 2a1f205f-05f1-4208-9f8e-ecf00145679f/p2g.top\n\n2024-05-29 14:09:01,266 [MainThread  ] [INFO ]  Exit code 0\n\n2024-05-29 14:09:01,266 [MainThread  ] [INFO ]  \nlog_&amp;gt; Reading input top file &amp;quot;2a1f205f-05f1-4208-9f8e-ecf00145679f/p2g.top&amp;quot;\nlog_&amp;gt; Making bonds for state B -&amp;gt; 0 bonds with perturbed atoms\nlog_&amp;gt; Making angles for state B -&amp;gt; 0 angles with perturbed atoms\nlog_&amp;gt; Making dihedrals for state B -&amp;gt; 0 dihedrals with perturbed atoms\nlog_&amp;gt; Removed 0 fake dihedrals\nlog_&amp;gt; Total charge of state A = 0\nlog_&amp;gt; Total charge of state B = 0\n\nlog_&amp;gt; Reading input itp file &amp;quot;p2g_Protein_chain_A.itp&amp;quot;&amp;quot;\nlog_&amp;gt; Scanning database for I2A \nlog_&amp;gt; Hybrid Residue -&amp;gt; 10 | I2A \nlog_&amp;gt; Making bonds for state B -&amp;gt; 22 bonds with perturbed atoms\nlog_&amp;gt; Making angles for state B -&amp;gt; 49 angles with perturbed atoms\nlog_&amp;gt; Making dihedrals for state B -&amp;gt; 57 dihedrals with perturbed atoms\nlog_&amp;gt; Removed 12 fake dihedrals\nlog_&amp;gt; Total charge of state A = 10\nlog_&amp;gt; Total charge of state B = 10\n\nlog_&amp;gt; Reading input itp file &amp;quot;p2g_Ion.itp&amp;quot;&amp;quot;\nlog_&amp;gt; Making bonds for state B -&amp;gt; 0 bonds with perturbed atoms\nlog_&amp;gt; Making angles for state B -&amp;gt; 0 angles with perturbed atoms\nlog_&amp;gt; Making dihedrals for state B -&amp;gt; 0 dihedrals with perturbed atoms\nlog_&amp;gt; Removed 0 fake dihedrals\nlog_&amp;gt; Total charge of state A = -10\nlog_&amp;gt; Total charge of state B = -10\n\nlog_&amp;gt; Writing itp file &amp;quot;/tmp/biobb/unitests_107/pmxgentop/28fda8c3-0300-4170-a92b-857c292c97ec/pmx_p2g_Protein_chain_A.itp&amp;quot;&amp;quot;\n\nlog_&amp;gt; Writing itp file &amp;quot;/tmp/biobb/unitests_107/pmxgentop/28fda8c3-0300-4170-a92b-857c292c97ec/pmx_p2g_Ion.itp&amp;quot;&amp;quot;\n\nlog_&amp;gt; Writing topology file &amp;quot;28fda8c3-0300-4170-a92b-857c292c97ec/pmxgentop_p2g.top&amp;quot;&amp;quot;\n\nb-states filled...........\n\n\n2024-05-29 14:09:01,267 [MainThread  ] [INFO ]  Check if 28fda8c3-0300-4170-a92b-857c292c97ec/p2g_Protein_chain_A.itp exists\n2024-05-29 14:09:01,267 [MainThread  ] [INFO ]  Copying 2a1f205f-05f1-4208-9f8e-ecf00145679f/p2g_Protein_chain_A.itp to: 28fda8c3-0300-4170-a92b-857c292c97ec\n2024-05-29 14:09:01,268 [MainThread  ] [INFO ]  Check if 28fda8c3-0300-4170-a92b-857c292c97ec/p2g_Ion.itp exists\n2024-05-29 14:09:01,268 [MainThread  ] [INFO ]  Copying 2a1f205f-05f1-4208-9f8e-ecf00145679f/p2g_Ion.itp to: 28fda8c3-0300-4170-a92b-857c292c97ec\n2024-05-29 14:09:01,268 [MainThread  ] [INFO ]  Check if 28fda8c3-0300-4170-a92b-857c292c97ec/p2g.top exists\n2024-05-29 14:09:01,268 [MainThread  ] [INFO ]  Copying 2a1f205f-05f1-4208-9f8e-ecf00145679f/p2g.top to: 28fda8c3-0300-4170-a92b-857c292c97ec\n2024-05-29 14:09:01,268 [MainThread  ] [INFO ]  Check if 28fda8c3-0300-4170-a92b-857c292c97ec/posre_Protein_chain_A.itp exists\n2024-05-29 14:09:01,269 [MainThread  ] [INFO ]  Copying 2a1f205f-05f1-4208-9f8e-ecf00145679f/posre_Protein_chain_A.itp to: 28fda8c3-0300-4170-a92b-857c292c97ec\n2024-05-29 14:09:01,269 [MainThread  ] [INFO ]  Check if 28fda8c3-0300-4170-a92b-857c292c97ec/posre_Ion.itp exists\n2024-05-29 14:09:01,269 [MainThread  ] [INFO ]  Copying 2a1f205f-05f1-4208-9f8e-ecf00145679f/posre_Ion.itp to: 28fda8c3-0300-4170-a92b-857c292c97ec\n2024-05-29 14:09:01,269 [MainThread  ] [INFO ]  Compressing topology to: /tmp/biobb/unitests_107/pmxgentop/output_topology.zip\n2024-05-29 14:09:01,269 [MainThread  ] [INFO ]  Ignored file 28fda8c3-0300-4170-a92b-857c292c97ec/amber99sb-star-ildn-mut.ff/forcefield.itp\n2024-05-29 14:09:01,279 [MainThread  ] [INFO ]  Ignored file 28fda8c3-0300-4170-a92b-857c292c97ec/amber99sb-star-ildn-mut.ff/spce.itp\n2024-05-29 14:09:01,279 [MainThread  ] [INFO ]  Ignored file 28fda8c3-0300-4170-a92b-857c292c97ec/amber99sb-star-ildn-mut.ff/ions.itp\n2024-05-29 14:09:01,281 [MainThread  ] [INFO ]  Adding:\n2024-05-29 14:09:01,281 [MainThread  ] [INFO ]  [&amp;#x27;28fda8c3-0300-4170-a92b-857c292c97ec/pmx_p2g_Ion.itp&amp;#x27;, &amp;#x27;28fda8c3-0300-4170-a92b-857c292c97ec/pmx_p2g_Protein_chain_A.itp&amp;#x27;, &amp;#x27;28fda8c3-0300-4170-a92b-857c292c97ec/pmxgentop_p2g.top&amp;#x27;, &amp;#x27;28fda8c3-0300-4170-a92b-857c292c97ec/posre_Ion.itp&amp;#x27;, &amp;#x27;28fda8c3-0300-4170-a92b-857c292c97ec/posre_Protein_chain_A.itp&amp;#x27;]\n2024-05-29 14:09:01,281 [MainThread  ] [INFO ]  to: /tmp/biobb/unitests_107/pmxgentop/output_topology.zip\n2024-05-29 14:09:01,282 [MainThread  ] [INFO ]  Removed: [&amp;#x27;28fda8c3-0300-4170-a92b-857c292c97ec/posre_Protein_chain_A.itp&amp;#x27;, &amp;#x27;28fda8c3-0300-4170-a92b-857c292c97ec/pmx_p2g_Protein_chain_A.itp&amp;#x27;, &amp;#x27;28fda8c3-0300-4170-a92b-857c292c97ec/posre_Ion.itp&amp;#x27;, &amp;#x27;28fda8c3-0300-4170-a92b-857c292c97ec/pmx_p2g_Ion.itp&amp;#x27;, &amp;#x27;28fda8c3-0300-4170-a92b-857c292c97ec/pmxgentop_p2g.top&amp;#x27;]\nChecking if empty file: /tmp/biobb/unitests_107/pmxgentop/output_topology.zip\nThis is a ZIP comparison!\nUnzipping:\nCreating a unique_dir for: /tmp/biobb/unitests_107/pmxgentop/output_topology.zip\nCreating a unique_dir for: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/reference/pmx/ref_mut_gmx_hybrid_top.zip\nComparing TOP/ITP:\n     FILE_A: 16b372c8-6508-4f88-9508-411544c17e2a/pmx_p2g_Ion.itp\n     FILE_B: 3166b934-f09e-4476-94cf-57d6364e1ccd/pmx_p2g_Ion.itp\nComparing TOP/ITP:\n     FILE_A: 16b372c8-6508-4f88-9508-411544c17e2a/pmx_p2g_Protein_chain_A.itp\n     FILE_B: 3166b934-f09e-4476-94cf-57d6364e1ccd/pmx_p2g_Protein_chain_A.itp\nComparing TOP/ITP:\n     FILE_A: 16b372c8-6508-4f88-9508-411544c17e2a/pmxgentop_p2g.top\n     FILE_B: 3166b934-f09e-4476-94cf-57d6364e1ccd/pmxgentop_p2g.top\nComparing TOP/ITP:\n     FILE_A: 16b372c8-6508-4f88-9508-411544c17e2a/posre_Ion.itp\n     FILE_B: 3166b934-f09e-4476-94cf-57d6364e1ccd/posre_Ion.itp\nComparing TOP/ITP:\n     FILE_A: 16b372c8-6508-4f88-9508-411544c17e2a/posre_Protein_chain_A.itp\n     FILE_B: 3166b934-f09e-4476-94cf-57d6364e1ccd/posre_Protein_chain_A.itp\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 Executing biobb_pmx.pmxbiobb.pmxgentop Version: 4.2.0\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:172 Extracting: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/mut_gmx.top.zip\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:173 to:\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:174 [&amp;#x27;2a1f205f-05f1-4208-9f8e-ecf00145679f/p2g.top&amp;#x27;, &amp;#x27;2a1f205f-05f1-4208-9f8e-ecf00145679f/p2g_Ion.itp&amp;#x27;, &amp;#x27;2a1f205f-05f1-4208-9f8e-ecf00145679f/p2g_Protein_chain_A.itp&amp;#x27;, &amp;#x27;2a1f205f-05f1-4208-9f8e-ecf00145679f/posre_Ion.itp&amp;#x27;, &amp;#x27;2a1f205f-05f1-4208-9f8e-ecf00145679f/posre_Protein_chain_A.itp&amp;#x27;]\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:252 Unzipping: \nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:253 /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/mut_gmx.top.zip\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:254 To: \nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:256 2a1f205f-05f1-4208-9f8e-ecf00145679f/p2g.top\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:256 2a1f205f-05f1-4208-9f8e-ecf00145679f/p2g_Ion.itp\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:256 2a1f205f-05f1-4208-9f8e-ecf00145679f/p2g_Protein_chain_A.itp\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:256 2a1f205f-05f1-4208-9f8e-ecf00145679f/posre_Ion.itp\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:256 2a1f205f-05f1-4208-9f8e-ecf00145679f/posre_Protein_chain_A.itp\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 unique_dir_output_file: 28fda8c3-0300-4170-a92b-857c292c97ec/pmxgentop_p2g.top\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:cmd_wrapper.py:33 pmx gentop -o 28fda8c3-0300-4170-a92b-857c292c97ec/pmxgentop_p2g.top -ff amber99sb-star-ildn-mut -p 2a1f205f-05f1-4208-9f8e-ecf00145679f/p2g.top\n\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:cmd_wrapper.py:50 Exit code 0\n\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:cmd_wrapper.py:52 \nlog_&amp;gt; Reading input top file &amp;quot;2a1f205f-05f1-4208-9f8e-ecf00145679f/p2g.top&amp;quot;\nlog_&amp;gt; Making bonds for state B -&amp;gt; 0 bonds with perturbed atoms\nlog_&amp;gt; Making angles for state B -&amp;gt; 0 angles with perturbed atoms\nlog_&amp;gt; Making dihedrals for state B -&amp;gt; 0 dihedrals with perturbed atoms\nlog_&amp;gt; Removed 0 fake dihedrals\nlog_&amp;gt; Total charge of state A = 0\nlog_&amp;gt; Total charge of state B = 0\n\nlog_&amp;gt; Reading input itp file &amp;quot;p2g_Protein_chain_A.itp&amp;quot;&amp;quot;\nlog_&amp;gt; Scanning database for I2A \nlog_&amp;gt; Hybrid Residue -&amp;gt; 10 | I2A \nlog_&amp;gt; Making bonds for state B -&amp;gt; 22 bonds with perturbed atoms\nlog_&amp;gt; Making angles for state B -&amp;gt; 49 angles with perturbed atoms\nlog_&amp;gt; Making dihedrals for state B -&amp;gt; 57 dihedrals with perturbed atoms\nlog_&amp;gt; Removed 12 fake dihedrals\nlog_&amp;gt; Total charge of state A = 10\nlog_&amp;gt; Total charge of state B = 10\n\nlog_&amp;gt; Reading input itp file &amp;quot;p2g_Ion.itp&amp;quot;&amp;quot;\nlog_&amp;gt; Making bonds for state B -&amp;gt; 0 bonds with perturbed atoms\nlog_&amp;gt; Making angles for state B -&amp;gt; 0 angles with perturbed atoms\nlog_&amp;gt; Making dihedrals for state B -&amp;gt; 0 dihedrals with perturbed atoms\nlog_&amp;gt; Removed 0 fake dihedrals\nlog_&amp;gt; Total charge of state A = -10\nlog_&amp;gt; Total charge of state B = -10\n\nlog_&amp;gt; Writing itp file &amp;quot;/tmp/biobb/unitests_107/pmxgentop/28fda8c3-0300-4170-a92b-857c292c97ec/pmx_p2g_Protein_chain_A.itp&amp;quot;&amp;quot;\n\nlog_&amp;gt; Writing itp file &amp;quot;/tmp/biobb/unitests_107/pmxgentop/28fda8c3-0300-4170-a92b-857c292c97ec/pmx_p2g_Ion.itp&amp;quot;&amp;quot;\n\nlog_&amp;gt; Writing topology file &amp;quot;28fda8c3-0300-4170-a92b-857c292c97ec/pmxgentop_p2g.top&amp;quot;&amp;quot;\n\nb-states filled...........\n\n\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 Check if 28fda8c3-0300-4170-a92b-857c292c97ec/p2g_Protein_chain_A.itp exists\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 Copying 2a1f205f-05f1-4208-9f8e-ecf00145679f/p2g_Protein_chain_A.itp to: 28fda8c3-0300-4170-a92b-857c292c97ec\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 Check if 28fda8c3-0300-4170-a92b-857c292c97ec/p2g_Ion.itp exists\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 Copying 2a1f205f-05f1-4208-9f8e-ecf00145679f/p2g_Ion.itp to: 28fda8c3-0300-4170-a92b-857c292c97ec\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 Check if 28fda8c3-0300-4170-a92b-857c292c97ec/p2g.top exists\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 Copying 2a1f205f-05f1-4208-9f8e-ecf00145679f/p2g.top to: 28fda8c3-0300-4170-a92b-857c292c97ec\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 Check if 28fda8c3-0300-4170-a92b-857c292c97ec/posre_Protein_chain_A.itp exists\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 Copying 2a1f205f-05f1-4208-9f8e-ecf00145679f/posre_Protein_chain_A.itp to: 28fda8c3-0300-4170-a92b-857c292c97ec\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 Check if 28fda8c3-0300-4170-a92b-857c292c97ec/posre_Ion.itp exists\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 Copying 2a1f205f-05f1-4208-9f8e-ecf00145679f/posre_Ion.itp to: 28fda8c3-0300-4170-a92b-857c292c97ec\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 Compressing topology to: /tmp/biobb/unitests_107/pmxgentop/output_topology.zip\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:203 Ignored file 28fda8c3-0300-4170-a92b-857c292c97ec/amber99sb-star-ildn-mut.ff/forcefield.itp\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:203 Ignored file 28fda8c3-0300-4170-a92b-857c292c97ec/amber99sb-star-ildn-mut.ff/spce.itp\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:203 Ignored file 28fda8c3-0300-4170-a92b-857c292c97ec/amber99sb-star-ildn-mut.ff/ions.itp\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:148 Adding:\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:149 [&amp;#x27;28fda8c3-0300-4170-a92b-857c292c97ec/pmx_p2g_Ion.itp&amp;#x27;, &amp;#x27;28fda8c3-0300-4170-a92b-857c292c97ec/pmx_p2g_Protein_chain_A.itp&amp;#x27;, &amp;#x27;28fda8c3-0300-4170-a92b-857c292c97ec/pmxgentop_p2g.top&amp;#x27;, &amp;#x27;28fda8c3-0300-4170-a92b-857c292c97ec/posre_Ion.itp&amp;#x27;, &amp;#x27;28fda8c3-0300-4170-a92b-857c292c97ec/posre_Protein_chain_A.itp&amp;#x27;]\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:150 to: /tmp/biobb/unitests_107/pmxgentop/output_topology.zip\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 Removed: [&amp;#x27;28fda8c3-0300-4170-a92b-857c292c97ec/posre_Protein_chain_A.itp&amp;#x27;, &amp;#x27;28fda8c3-0300-4170-a92b-857c292c97ec/pmx_p2g_Protein_chain_A.itp&amp;#x27;, &amp;#x27;28fda8c3-0300-4170-a92b-857c292c97ec/posre_Ion.itp&amp;#x27;, &amp;#x27;28fda8c3-0300-4170-a92b-857c292c97ec/pmx_p2g_Ion.itp&amp;#x27;, &amp;#x27;28fda8c3-0300-4170-a92b-857c292c97ec/pmxgentop_p2g.top&amp;#x27;]\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_107\n&#34;}], &#34;biobb_pmx/test/unitests/test_pmx/test_pmxligand_hybrid.py::TestPmxligand_hybrid::test_pmxligand_hybrid&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_pmx/test/unitests/test_pmx/test_pmxligand_hybrid.py::TestPmxligand_hybrid::test_pmxligand_hybrid&#34;, &#34;duration&#34;: &#34;00:00:02&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_pmx/test/unitests/test_pmx/test_pmxligand_hybrid.py::TestPmxligand_hybrid::test_pmxligand_hybrid&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;00:00:02&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-05-29 14:09:01,484 [MainThread  ] [INFO ]  Executing biobb_pmx.pmxbiobb.pmxligand_hybrid Version: 4.2.0\n2024-05-29 14:09:01,485 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/lig1.pdb to /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc\n2024-05-29 14:09:01,485 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/lig2.pdb to /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc\n2024-05-29 14:09:01,485 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/topoLig1.itp to /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc\n2024-05-29 14:09:01,485 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/topoLig2.itp to /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc\n2024-05-29 14:09:01,485 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/myPairs1.dat to /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc\n2024-05-29 14:09:01,486 [MainThread  ] [INFO ]  pmx ligandHybrid -i1 /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/lig1.pdb -i2 /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/lig2.pdb -itp1 /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/topoLig1.itp -itp2 /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/topoLig2.itp -pairs /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/myPairs1.dat -oA /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/hybridStruct1.pdb -oB /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/hybridStruct2.pdb -oitp /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/hybridTopo.itp -offitp /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/hybridAtomTypes.itp -log /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/ligand_hybrid.log --fit --d 0.05\n\n2024-05-29 14:09:03,133 [MainThread  ] [INFO ]  Exit code 0\n\n2024-05-29 14:09:03,133 [MainThread  ] [INFO ]  ligandHybridTop__log_&amp;gt; Reading ligand 1 from: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/lig1.pdb&amp;quot;\nligandHybridTop__log_&amp;gt; Reading ligand 2 from: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/lig2.pdb&amp;quot;\nligandHybridTop__log_&amp;gt; Reading topology 1 from: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/topoLig1.itp&amp;quot;\nligandHybridTop__log_&amp;gt; Reading topology 2 from: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/topoLig2.itp&amp;quot;\nligandHybridTop__log_&amp;gt; Reading file with atom pairs: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/myPairs1.dat&amp;quot;\nligandHybridTop__log_&amp;gt; Assigning forcefield parameters....\nligandHybridTop__log_&amp;gt; Superimposing mol2 on mol1\nligandHybridTop__log_&amp;gt; Superimposing mol1 on mol2\nligandHybridTop__log_&amp;gt; Initializing the main object for LigandHybridTopology\nligandHybridTop__log_&amp;gt; Starting hybrid topology generation\nligandHybridTop__log_&amp;gt; Making atom pairs.....\nligandHybridTop__log_&amp;gt; Identifying dummies.....\nligandHybridTop__log_&amp;gt; Generated 33 atom-atom pairs\nligandHybridTop__log_&amp;gt; Dummies in state A: 6\nligandHybridTop__log_&amp;gt; Dummies in state B: 6\nligandHybridTop__log_&amp;gt; Making B-states....\nligandHybridTop__log_&amp;gt; Atom....:    2            c3 |   0.14 |  12.01 -&amp;gt;           c3 |   0.14 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   27            h1 |   0.05 |   1.01 -&amp;gt;           h1 |   0.05 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   28            h1 |   0.05 |   1.01 -&amp;gt;           h1 |   0.05 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:    1            c3 |  -0.11 |  12.01 -&amp;gt;           c3 |  -0.11 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   24            hc |   0.05 |   1.01 -&amp;gt;           hc |   0.05 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   25            hc |   0.05 |   1.01 -&amp;gt;           hc |   0.05 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   26            hc |   0.05 |   1.01 -&amp;gt;           hc |   0.05 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:    3            os |  -0.44 |  16.00 -&amp;gt;           os |  -0.44 |  16.00\nligandHybridTop__log_&amp;gt; Atom....:    4            ca |   0.74 |  12.01 -&amp;gt;           ca |   0.74 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:    5            nb |  -0.83 |  14.01 -&amp;gt;           nb |  -0.83 |  14.01\nligandHybridTop__log_&amp;gt; Atom....:    6            ca |   0.63 |  12.01 -&amp;gt;           ca |   0.62 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:    7            ca |  -0.39 |  12.01 -&amp;gt;           ca |  -0.39 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   29            ha |   0.18 |   1.01 -&amp;gt;           ha |   0.18 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:    8            ca |   0.31 |  12.01 -&amp;gt;           ca |   0.31 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   10            ca |  -0.28 |  12.01 -&amp;gt;           ca |  -0.28 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   11            cg |   0.27 |  12.01 -&amp;gt;           cg |   0.27 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   12            n1 |  -0.39 |  14.01 -&amp;gt;           n1 |  -0.39 |  14.01\nligandHybridTop__log_&amp;gt; Atom....:    9            nv |  -0.86 |  14.01 -&amp;gt;           nv |  -0.86 |  14.01\nligandHybridTop__log_&amp;gt; Atom....:   13            ns |  -0.55 |  14.01 -&amp;gt;           ns |  -0.55 |  14.01\nligandHybridTop__log_&amp;gt; Atom....:   14             c |   0.68 |  12.01 -&amp;gt;            c |   0.67 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   15             o |  -0.58 |  16.00 -&amp;gt;            o |  -0.58 |  16.00\nligandHybridTop__log_&amp;gt; Atom....:   16            c3 |  -0.11 |  12.01 -&amp;gt;           c3 |  -0.11 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   33            hc |   0.09 |   1.01 -&amp;gt;           hc |   0.09 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   34            hc |   0.09 |   1.01 -&amp;gt;           hc |   0.09 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   17            ca |  -0.10 |  12.01 -&amp;gt;           ca |  -0.09 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   18            ca |   0.03 |  12.01 -&amp;gt;           ca |  -0.11 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   20            ca |  -0.12 |  12.01 -&amp;gt;           ca |   0.02 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   21            ca |  -0.11 |  12.01 -&amp;gt;           ca |  -0.12 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   36            ha |   0.14 |   1.01 -&amp;gt;           ha |   0.15 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   22            ca |  -0.12 |  12.01 -&amp;gt;           ca |  -0.12 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   37            ha |   0.14 |   1.01 -&amp;gt;           ha |   0.14 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   23            ca |  -0.12 |  12.01 -&amp;gt;           ca |  -0.13 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   38            ha |   0.14 |   1.01 -&amp;gt;           ha |   0.14 |   1.01\nligandHybridTop__log_&amp;gt; Constructing dummies....\nligandHybridTop__log_&amp;gt; Dummies in stateA: \nligandHybridTop__log_&amp;gt; Dummy...:   40        DUM_cl |   0.00 |  35.45 -&amp;gt;           cl |  -0.12 |  35.45\nligandHybridTop__log_&amp;gt; Dummy...:   41        DUM_hn |   0.00 |   1.01 -&amp;gt;           hn |   0.44 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   42        DUM_hn |   0.00 |   1.01 -&amp;gt;           hn |   0.44 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   43        DUM_hn |   0.00 |   1.01 -&amp;gt;           hn |   0.34 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   44        DUM_ha |   0.00 |   1.01 -&amp;gt;           ha |   0.16 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   45        DUM_DU |   0.00 |   0.00 -&amp;gt;           DU |   0.04 |   0.00\nligandHybridTop__log_&amp;gt; Dummies in stateB: \nligandHybridTop__log_&amp;gt; Dummy...:   19            cl |  -0.11 |  35.45 -&amp;gt;       DUM_cl |   0.00 |  35.45\nligandHybridTop__log_&amp;gt; Dummy...:   30            hn |   0.44 |   1.01 -&amp;gt;       DUM_hn |   0.00 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   31            hn |   0.44 |   1.01 -&amp;gt;       DUM_hn |   0.00 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   32            hn |   0.34 |   1.01 -&amp;gt;       DUM_hn |   0.00 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   35            ha |   0.15 |   1.01 -&amp;gt;       DUM_ha |   0.00 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   39            DU |   0.04 |   0.00 -&amp;gt;       DUM_DU |   0.00 |   0.00\nligandHybridTop__log_&amp;gt; Construct bonds....\nligandHybridTop__log_&amp;gt; Construct angles....\nligandHybridTop__log_&amp;gt; Construct dihedrals....\nligandHybridTop__log_&amp;gt; Construct vsites2....\nligandHybridTop__log_&amp;gt; Construct vsites3....\nligandHybridTop__log_&amp;gt; Construct exclusions....\nligandHybridTop__log_&amp;gt; Construct pairs (1-4 interactions)....\nligandHybridTop__log_&amp;gt; Assembling new itp....\nligandHybridTop__log_&amp;gt; Writing new itp file: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/hybridTopo.itp&amp;quot;\nligandHybridTop__log_&amp;gt; Writing dummy forcefield file: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/hybridAtomTypes.itp&amp;quot;\n\n2024-05-29 14:09:03,134 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc&amp;#x27;]\nChecking if empty file: /tmp/biobb/unitests_107/pmxligand_hybrid/hybridStruct1.pdb\nChecking if empty file: /tmp/biobb/unitests_107/pmxligand_hybrid/hybridStruct2.pdb\nChecking if empty file: /tmp/biobb/unitests_107/pmxligand_hybrid/hybridTopo.itp\nChecking if empty file: /tmp/biobb/unitests_107/pmxligand_hybrid/hybridAtomTypes.itp\nChecking RMSD between:\n     PDB_A: /tmp/biobb/unitests_107/pmxligand_hybrid/hybridStruct1.pdb\n     PDB_B: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/reference/pmx/ref_hybridStructure1.pdb\n     Ignoring HETAMT in RMSD\n     Ignoring Hydrogen atoms in RMSD\n     Atoms ALIGNED in PDB_A: 26\n     Atoms ALIGNED in PDB_B: 26\n     RMS: 3.850114164176677e-15\n     RMS_CUTOFF: 1\nChecking RMSD between:\n     PDB_A: /tmp/biobb/unitests_107/pmxligand_hybrid/hybridStruct2.pdb\n     PDB_B: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/reference/pmx/ref_hybridStructure2.pdb\n     Ignoring HETAMT in RMSD\n     Ignoring Hydrogen atoms in RMSD\n     Atoms ALIGNED in PDB_A: 26\n     Atoms ALIGNED in PDB_B: 26\n     RMS: 0.1872943529544109\n     RMS_CUTOFF: 1\nComparing TOP/ITP:\n     FILE_A: /tmp/biobb/unitests_107/pmxligand_hybrid/hybridTopo.itp\n     FILE_B: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/reference/pmx/ref_hybridTopology.itp\nComparing TOP/ITP:\n     FILE_A: /tmp/biobb/unitests_107/pmxligand_hybrid/hybridAtomTypes.itp\n     FILE_B: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/reference/pmx/ref_hybridAtomTypes.itp\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_107/pmxligand_hybrid/pmxligand_hybrid_log.out:file_utils.py:391 Executing biobb_pmx.pmxbiobb.pmxligand_hybrid Version: 4.2.0\nINFO     /tmp/biobb/unitests_107/pmxligand_hybrid/pmxligand_hybrid_log.out:file_utils.py:391 Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/lig1.pdb to /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc\nINFO     /tmp/biobb/unitests_107/pmxligand_hybrid/pmxligand_hybrid_log.out:file_utils.py:391 Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/lig2.pdb to /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc\nINFO     /tmp/biobb/unitests_107/pmxligand_hybrid/pmxligand_hybrid_log.out:file_utils.py:391 Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/topoLig1.itp to /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc\nINFO     /tmp/biobb/unitests_107/pmxligand_hybrid/pmxligand_hybrid_log.out:file_utils.py:391 Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/topoLig2.itp to /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc\nINFO     /tmp/biobb/unitests_107/pmxligand_hybrid/pmxligand_hybrid_log.out:file_utils.py:391 Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/myPairs1.dat to /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc\nINFO     /tmp/biobb/unitests_107/pmxligand_hybrid/pmxligand_hybrid_log.out:cmd_wrapper.py:33 pmx ligandHybrid -i1 /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/lig1.pdb -i2 /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/lig2.pdb -itp1 /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/topoLig1.itp -itp2 /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/topoLig2.itp -pairs /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/myPairs1.dat -oA /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/hybridStruct1.pdb -oB /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/hybridStruct2.pdb -oitp /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/hybridTopo.itp -offitp /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/hybridAtomTypes.itp -log /tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/ligand_hybrid.log --fit --d 0.05\n\nINFO     /tmp/biobb/unitests_107/pmxligand_hybrid/pmxligand_hybrid_log.out:cmd_wrapper.py:50 Exit code 0\n\nINFO     /tmp/biobb/unitests_107/pmxligand_hybrid/pmxligand_hybrid_log.out:cmd_wrapper.py:52 ligandHybridTop__log_&amp;gt; Reading ligand 1 from: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/lig1.pdb&amp;quot;\nligandHybridTop__log_&amp;gt; Reading ligand 2 from: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/lig2.pdb&amp;quot;\nligandHybridTop__log_&amp;gt; Reading topology 1 from: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/topoLig1.itp&amp;quot;\nligandHybridTop__log_&amp;gt; Reading topology 2 from: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/topoLig2.itp&amp;quot;\nligandHybridTop__log_&amp;gt; Reading file with atom pairs: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/myPairs1.dat&amp;quot;\nligandHybridTop__log_&amp;gt; Assigning forcefield parameters....\nligandHybridTop__log_&amp;gt; Superimposing mol2 on mol1\nligandHybridTop__log_&amp;gt; Superimposing mol1 on mol2\nligandHybridTop__log_&amp;gt; Initializing the main object for LigandHybridTopology\nligandHybridTop__log_&amp;gt; Starting hybrid topology generation\nligandHybridTop__log_&amp;gt; Making atom pairs.....\nligandHybridTop__log_&amp;gt; Identifying dummies.....\nligandHybridTop__log_&amp;gt; Generated 33 atom-atom pairs\nligandHybridTop__log_&amp;gt; Dummies in state A: 6\nligandHybridTop__log_&amp;gt; Dummies in state B: 6\nligandHybridTop__log_&amp;gt; Making B-states....\nligandHybridTop__log_&amp;gt; Atom....:    2            c3 |   0.14 |  12.01 -&amp;gt;           c3 |   0.14 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   27            h1 |   0.05 |   1.01 -&amp;gt;           h1 |   0.05 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   28            h1 |   0.05 |   1.01 -&amp;gt;           h1 |   0.05 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:    1            c3 |  -0.11 |  12.01 -&amp;gt;           c3 |  -0.11 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   24            hc |   0.05 |   1.01 -&amp;gt;           hc |   0.05 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   25            hc |   0.05 |   1.01 -&amp;gt;           hc |   0.05 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   26            hc |   0.05 |   1.01 -&amp;gt;           hc |   0.05 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:    3            os |  -0.44 |  16.00 -&amp;gt;           os |  -0.44 |  16.00\nligandHybridTop__log_&amp;gt; Atom....:    4            ca |   0.74 |  12.01 -&amp;gt;           ca |   0.74 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:    5            nb |  -0.83 |  14.01 -&amp;gt;           nb |  -0.83 |  14.01\nligandHybridTop__log_&amp;gt; Atom....:    6            ca |   0.63 |  12.01 -&amp;gt;           ca |   0.62 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:    7            ca |  -0.39 |  12.01 -&amp;gt;           ca |  -0.39 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   29            ha |   0.18 |   1.01 -&amp;gt;           ha |   0.18 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:    8            ca |   0.31 |  12.01 -&amp;gt;           ca |   0.31 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   10            ca |  -0.28 |  12.01 -&amp;gt;           ca |  -0.28 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   11            cg |   0.27 |  12.01 -&amp;gt;           cg |   0.27 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   12            n1 |  -0.39 |  14.01 -&amp;gt;           n1 |  -0.39 |  14.01\nligandHybridTop__log_&amp;gt; Atom....:    9            nv |  -0.86 |  14.01 -&amp;gt;           nv |  -0.86 |  14.01\nligandHybridTop__log_&amp;gt; Atom....:   13            ns |  -0.55 |  14.01 -&amp;gt;           ns |  -0.55 |  14.01\nligandHybridTop__log_&amp;gt; Atom....:   14             c |   0.68 |  12.01 -&amp;gt;            c |   0.67 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   15             o |  -0.58 |  16.00 -&amp;gt;            o |  -0.58 |  16.00\nligandHybridTop__log_&amp;gt; Atom....:   16            c3 |  -0.11 |  12.01 -&amp;gt;           c3 |  -0.11 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   33            hc |   0.09 |   1.01 -&amp;gt;           hc |   0.09 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   34            hc |   0.09 |   1.01 -&amp;gt;           hc |   0.09 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   17            ca |  -0.10 |  12.01 -&amp;gt;           ca |  -0.09 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   18            ca |   0.03 |  12.01 -&amp;gt;           ca |  -0.11 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   20            ca |  -0.12 |  12.01 -&amp;gt;           ca |   0.02 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   21            ca |  -0.11 |  12.01 -&amp;gt;           ca |  -0.12 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   36            ha |   0.14 |   1.01 -&amp;gt;           ha |   0.15 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   22            ca |  -0.12 |  12.01 -&amp;gt;           ca |  -0.12 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   37            ha |   0.14 |   1.01 -&amp;gt;           ha |   0.14 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   23            ca |  -0.12 |  12.01 -&amp;gt;           ca |  -0.13 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   38            ha |   0.14 |   1.01 -&amp;gt;           ha |   0.14 |   1.01\nligandHybridTop__log_&amp;gt; Constructing dummies....\nligandHybridTop__log_&amp;gt; Dummies in stateA: \nligandHybridTop__log_&amp;gt; Dummy...:   40        DUM_cl |   0.00 |  35.45 -&amp;gt;           cl |  -0.12 |  35.45\nligandHybridTop__log_&amp;gt; Dummy...:   41        DUM_hn |   0.00 |   1.01 -&amp;gt;           hn |   0.44 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   42        DUM_hn |   0.00 |   1.01 -&amp;gt;           hn |   0.44 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   43        DUM_hn |   0.00 |   1.01 -&amp;gt;           hn |   0.34 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   44        DUM_ha |   0.00 |   1.01 -&amp;gt;           ha |   0.16 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   45        DUM_DU |   0.00 |   0.00 -&amp;gt;           DU |   0.04 |   0.00\nligandHybridTop__log_&amp;gt; Dummies in stateB: \nligandHybridTop__log_&amp;gt; Dummy...:   19            cl |  -0.11 |  35.45 -&amp;gt;       DUM_cl |   0.00 |  35.45\nligandHybridTop__log_&amp;gt; Dummy...:   30            hn |   0.44 |   1.01 -&amp;gt;       DUM_hn |   0.00 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   31            hn |   0.44 |   1.01 -&amp;gt;       DUM_hn |   0.00 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   32            hn |   0.34 |   1.01 -&amp;gt;       DUM_hn |   0.00 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   35            ha |   0.15 |   1.01 -&amp;gt;       DUM_ha |   0.00 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   39            DU |   0.04 |   0.00 -&amp;gt;       DUM_DU |   0.00 |   0.00\nligandHybridTop__log_&amp;gt; Construct bonds....\nligandHybridTop__log_&amp;gt; Construct angles....\nligandHybridTop__log_&amp;gt; Construct dihedrals....\nligandHybridTop__log_&amp;gt; Construct vsites2....\nligandHybridTop__log_&amp;gt; Construct vsites3....\nligandHybridTop__log_&amp;gt; Construct exclusions....\nligandHybridTop__log_&amp;gt; Construct pairs (1-4 interactions)....\nligandHybridTop__log_&amp;gt; Assembling new itp....\nligandHybridTop__log_&amp;gt; Writing new itp file: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/hybridTopo.itp&amp;quot;\nligandHybridTop__log_&amp;gt; Writing dummy forcefield file: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc/hybridAtomTypes.itp&amp;quot;\n\nINFO     /tmp/biobb/unitests_107/pmxligand_hybrid/pmxligand_hybrid_log.out:file_utils.py:391 Removed: [&amp;#x27;/tmp/biobb/unitests_107/pmxligand_hybrid/4d805141-0aca-4cd6-bcf1-1a389eba51cc&amp;#x27;]\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_107\n&#34;}], &#34;biobb_pmx/test/unitests/test_pmx/test_pmxmerge_ff.py::TestPmxmerge_ff::test_pmxmerge_ff&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_pmx/test/unitests/test_pmx/test_pmxmerge_ff.py::TestPmxmerge_ff::test_pmxmerge_ff&#34;, &#34;duration&#34;: &#34;32 ms&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_pmx/test/unitests/test_pmx/test_pmxmerge_ff.py::TestPmxmerge_ff::test_pmxmerge_ff&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;32 ms&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-05-29 14:09:03,178 [MainThread  ] [INFO ]  Executing biobb_pmx.pmxbiobb.pmxmerge_ff Version: 4.2.0\n2024-05-29 14:09:03,178 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/itps_to_merge.zip to /tmp/biobb/unitests_107/pmxmerge_ff/bef5c3ee-0085-41e4-8d5a-723b6d81ba1b\n2024-05-29 14:09:03,178 [MainThread  ] [INFO ]  Creating a94308d1-0fad-4bc5-b299-fbb355310a68 temporary folder\n2024-05-29 14:09:03,179 [MainThread  ] [INFO ]  Extracting: /tmp/biobb/unitests_107/pmxmerge_ff/bef5c3ee-0085-41e4-8d5a-723b6d81ba1b/itps_to_merge.zip\n2024-05-29 14:09:03,179 [MainThread  ] [INFO ]  to:\n2024-05-29 14:09:03,179 [MainThread  ] [INFO ]  [&amp;#x27;a94308d1-0fad-4bc5-b299-fbb355310a68/myHybridAtomTypes.itp&amp;#x27;, &amp;#x27;a94308d1-0fad-4bc5-b299-fbb355310a68/lig1ffMOL.itp&amp;#x27;, &amp;#x27;a94308d1-0fad-4bc5-b299-fbb355310a68/lig2ffMOL.itp&amp;#x27;]\n2024-05-29 14:09:03,180 [MainThread  ] [INFO ]  Running merge_FF_files from pmx package...\n\n2024-05-29 14:09:03,180 [MainThread  ] [INFO ]  Exit code 0\n\n2024-05-29 14:09:03,180 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_107/pmxmerge_ff/bef5c3ee-0085-41e4-8d5a-723b6d81ba1b&amp;#x27;]\nChecking if empty file: /tmp/biobb/unitests_107/pmxmerge_ff/hybridTopo.itp\nComparing size of both files:\n     FILE_A: /tmp/biobb/unitests_107/pmxmerge_ff/hybridTopo.itp\n     FILE_B: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/reference/pmx/ref_mergedTopology.itp\n     SIZE_A: 1468 bytes\n     SIZE_B: 1468 bytes\n     TOLERANCE: 1.0%, Low: 1453.32 bytes, High: 1482.68 bytes\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_107/pmxmerge_ff/pmxmerge_ff_log.out:file_utils.py:391 Executing biobb_pmx.pmxbiobb.pmxmerge_ff Version: 4.2.0\nINFO     /tmp/biobb/unitests_107/pmxmerge_ff/pmxmerge_ff_log.out:file_utils.py:391 Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/itps_to_merge.zip to /tmp/biobb/unitests_107/pmxmerge_ff/bef5c3ee-0085-41e4-8d5a-723b6d81ba1b\nINFO     /tmp/biobb/unitests_107/pmxmerge_ff/pmxmerge_ff_log.out:file_utils.py:391 Creating a94308d1-0fad-4bc5-b299-fbb355310a68 temporary folder\nINFO     /tmp/biobb/unitests_107/pmxmerge_ff/pmxmerge_ff_log.out:file_utils.py:172 Extracting: /tmp/biobb/unitests_107/pmxmerge_ff/bef5c3ee-0085-41e4-8d5a-723b6d81ba1b/itps_to_merge.zip\nINFO     /tmp/biobb/unitests_107/pmxmerge_ff/pmxmerge_ff_log.out:file_utils.py:173 to:\nINFO     /tmp/biobb/unitests_107/pmxmerge_ff/pmxmerge_ff_log.out:file_utils.py:174 [&amp;#x27;a94308d1-0fad-4bc5-b299-fbb355310a68/myHybridAtomTypes.itp&amp;#x27;, &amp;#x27;a94308d1-0fad-4bc5-b299-fbb355310a68/lig1ffMOL.itp&amp;#x27;, &amp;#x27;a94308d1-0fad-4bc5-b299-fbb355310a68/lig2ffMOL.itp&amp;#x27;]\nINFO     /tmp/biobb/unitests_107/pmxmerge_ff/pmxmerge_ff_log.out:file_utils.py:391 Running merge_FF_files from pmx package...\n\nINFO     /tmp/biobb/unitests_107/pmxmerge_ff/pmxmerge_ff_log.out:file_utils.py:391 Exit code 0\n\nINFO     /tmp/biobb/unitests_107/pmxmerge_ff/pmxmerge_ff_log.out:file_utils.py:391 Removed: [&amp;#x27;/tmp/biobb/unitests_107/pmxmerge_ff/bef5c3ee-0085-41e4-8d5a-723b6d81ba1b&amp;#x27;]\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_107\n&#34;}], &#34;biobb_pmx/test/unitests/test_pmx/test_pmxmutate.py::TestPmxmutate::test_pmxmutate&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_pmx/test/unitests/test_pmx/test_pmxmutate.py::TestPmxmutate::test_pmxmutate&#34;, &#34;duration&#34;: &#34;00:00:05&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_pmx/test/unitests/test_pmx/test_pmxmutate.py::TestPmxmutate::test_pmxmutate&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;00:00:05&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-05-29 14:09:03,210 [MainThread  ] [INFO ]  Executing biobb_pmx.pmxbiobb.pmxmutate Version: 4.2.0\n2024-05-29 14:09:03,213 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/frameA0.pdb to /tmp/biobb/unitests_107/pmxmutate/efda7608-00a2-4cb6-abf7-885840218b8a\n2024-05-29 14:09:03,213 [MainThread  ] [INFO ]  pmx mutate -f /tmp/biobb/unitests_107/pmxmutate/efda7608-00a2-4cb6-abf7-885840218b8a/frameA0.pdb -o /tmp/biobb/unitests_107/pmxmutate/efda7608-00a2-4cb6-abf7-885840218b8a/output_structure.pdb -ff amber99sb-star-ildn-mut --script 2a55c335-64c2-4d90-921c-a93f6584e14f/mutations.txt\n\n2024-05-29 14:09:05,899 [MainThread  ] [INFO ]  Exit code 0\n\n2024-05-29 14:09:05,899 [MainThread  ] [INFO ]  log_&amp;gt; Residue to mutate: 10 | ILE | A \nlog_&amp;gt; Mutation to apply: I-&amp;gt;A\nlog_&amp;gt; Hybrid residue name: I2A\nlog_&amp;gt; Inserted hybrid residue I2A at position 10 (chain A)\n\nmutations done...........\n\n\n2024-05-29 14:09:05,902 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_107/pmxmutate/efda7608-00a2-4cb6-abf7-885840218b8a&amp;#x27;]\nChecking if empty file: /tmp/biobb/unitests_107/pmxmutate/output_structure.pdb\nChecking RMSD between:\n     PDB_A: /tmp/biobb/unitests_107/pmxmutate/output_structure.pdb\n     PDB_B: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/reference/pmx/ref_output_structure.pdb\n     Ignoring HETAMT in RMSD\n     Ignoring Hydrogen atoms in RMSD\n     Atoms ALIGNED in PDB_A: 11092\n     Atoms ALIGNED in PDB_B: 11092\n     RMS: 2.2084949513674e-14\n     RMS_CUTOFF: 1\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_107/pmxmutate/pmxmutate_log.out:file_utils.py:391 Executing biobb_pmx.pmxbiobb.pmxmutate Version: 4.2.0\nINFO     /tmp/biobb/unitests_107/pmxmutate/pmxmutate_log.out:file_utils.py:391 Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/frameA0.pdb to /tmp/biobb/unitests_107/pmxmutate/efda7608-00a2-4cb6-abf7-885840218b8a\nINFO     /tmp/biobb/unitests_107/pmxmutate/pmxmutate_log.out:cmd_wrapper.py:33 pmx mutate -f /tmp/biobb/unitests_107/pmxmutate/efda7608-00a2-4cb6-abf7-885840218b8a/frameA0.pdb -o /tmp/biobb/unitests_107/pmxmutate/efda7608-00a2-4cb6-abf7-885840218b8a/output_structure.pdb -ff amber99sb-star-ildn-mut --script 2a55c335-64c2-4d90-921c-a93f6584e14f/mutations.txt\n\nINFO     /tmp/biobb/unitests_107/pmxmutate/pmxmutate_log.out:cmd_wrapper.py:50 Exit code 0\n\nINFO     /tmp/biobb/unitests_107/pmxmutate/pmxmutate_log.out:cmd_wrapper.py:52 log_&amp;gt; Residue to mutate: 10 | ILE | A \nlog_&amp;gt; Mutation to apply: I-&amp;gt;A\nlog_&amp;gt; Hybrid residue name: I2A\nlog_&amp;gt; Inserted hybrid residue I2A at position 10 (chain A)\n\nmutations done...........\n\n\nINFO     /tmp/biobb/unitests_107/pmxmutate/pmxmutate_log.out:file_utils.py:391 Removed: [&amp;#x27;/tmp/biobb/unitests_107/pmxmutate/efda7608-00a2-4cb6-abf7-885840218b8a&amp;#x27;]\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_107\n&#34;}]}, &#34;renderCollapsed&#34;: [&#34;passed&#34;], &#34;initialSort&#34;: &#34;result&#34;, &#34;title&#34;: &#34;report.html&#34;}"></div>
+    <div id="data-container" data-jsonblob="{&#34;environment&#34;: {&#34;Python&#34;: &#34;3.8.19&#34;, &#34;Platform&#34;: &#34;Linux-5.4.0-159-generic-x86_64-with-glibc2.10&#34;, &#34;Packages&#34;: {&#34;pytest&#34;: &#34;8.2.1&#34;, &#34;pluggy&#34;: &#34;1.5.0&#34;}, &#34;Plugins&#34;: {&#34;metadata&#34;: &#34;3.1.1&#34;, &#34;html&#34;: &#34;4.1.1&#34;, &#34;cov&#34;: &#34;5.0.0&#34;}, &#34;CI&#34;: &#34;true&#34;}, &#34;tests&#34;: {&#34;biobb_pmx/test/unitests/test_pmx/test_pmxanalyse.py::TestPmxanalyse::test_pmxanalyse&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_pmx/test/unitests/test_pmx/test_pmxanalyse.py::TestPmxanalyse::test_pmxanalyse&#34;, &#34;duration&#34;: &#34;00:00:13&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_pmx/test/unitests/test_pmx/test_pmxanalyse.py::TestPmxanalyse::test_pmxanalyse&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;00:00:13&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-05-29 14:11:04,216 [MainThread  ] [INFO ]  Executing biobb_pmx.pmxbiobb.pmxanalyse Version: 4.2.0\n2024-05-29 14:11:04,497 [MainThread  ] [INFO ]  Extracting: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/xvg_A.zip\n2024-05-29 14:11:04,497 [MainThread  ] [INFO ]  to:\n2024-05-29 14:11:04,497 [MainThread  ] [INFO ]  [&amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame0/dhdl0.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame1/dhdl1.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame10/dhdl10.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame11/dhdl11.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame12/dhdl12.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame13/dhdl13.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame14/dhdl14.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame15/dhdl15.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame16/dhdl16.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame17/dhdl17.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame18/dhdl18.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame19/dhdl19.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame2/dhdl2.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame20/dhdl20.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame21/dhdl21.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame22/dhdl22.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame23/dhdl23.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame24/dhdl24.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame25/dhdl25.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame26/dhdl26.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame27/dhdl27.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame28/dhdl28.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame29/dhdl29.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame3/dhdl3.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame30/dhdl30.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame31/dhdl31.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame32/dhdl32.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame33/dhdl33.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame34/dhdl34.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame35/dhdl35.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame36/dhdl36.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame37/dhdl37.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame38/dhdl38.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame39/dhdl39.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame4/dhdl4.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame40/dhdl40.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame41/dhdl41.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame42/dhdl42.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame43/dhdl43.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame44/dhdl44.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame45/dhdl45.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame46/dhdl46.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame47/dhdl47.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame48/dhdl48.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame49/dhdl49.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame5/dhdl5.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame50/dhdl50.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame51/dhdl51.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame52/dhdl52.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame53/dhdl53.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame54/dhdl54.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame55/dhdl55.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame56/dhdl56.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame57/dhdl57.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame58/dhdl58.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame59/dhdl59.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame6/dhdl6.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame60/dhdl60.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame61/dhdl61.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame62/dhdl62.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame63/dhdl63.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame64/dhdl64.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame65/dhdl65.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame66/dhdl66.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame67/dhdl67.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame68/dhdl68.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame69/dhdl69.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame7/dhdl7.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame70/dhdl70.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame71/dhdl71.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame72/dhdl72.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame73/dhdl73.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame74/dhdl74.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame75/dhdl75.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame76/dhdl76.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame77/dhdl77.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame78/dhdl78.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame79/dhdl79.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame8/dhdl8.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame80/dhdl80.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame81/dhdl81.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame82/dhdl82.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame83/dhdl83.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame84/dhdl84.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame85/dhdl85.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame86/dhdl86.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame87/dhdl87.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame88/dhdl88.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame89/dhdl89.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame9/dhdl9.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame90/dhdl90.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame91/dhdl91.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame92/dhdl92.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame93/dhdl93.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame94/dhdl94.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame95/dhdl95.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame96/dhdl96.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame97/dhdl97.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame98/dhdl98.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame99/dhdl99.xvg&amp;#x27;]\n2024-05-29 14:11:04,779 [MainThread  ] [INFO ]  Extracting: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/xvg_B.zip\n2024-05-29 14:11:04,779 [MainThread  ] [INFO ]  to:\n2024-05-29 14:11:04,779 [MainThread  ] [INFO ]  [&amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame0/dhdl0.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame1/dhdl1.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame10/dhdl10.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame11/dhdl11.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame12/dhdl12.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame13/dhdl13.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame14/dhdl14.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame15/dhdl15.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame16/dhdl16.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame17/dhdl17.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame18/dhdl18.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame19/dhdl19.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame2/dhdl2.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame20/dhdl20.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame21/dhdl21.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame22/dhdl22.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame23/dhdl23.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame24/dhdl24.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame25/dhdl25.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame26/dhdl26.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame27/dhdl27.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame28/dhdl28.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame29/dhdl29.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame3/dhdl3.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame30/dhdl30.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame31/dhdl31.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame32/dhdl32.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame33/dhdl33.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame34/dhdl34.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame35/dhdl35.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame36/dhdl36.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame37/dhdl37.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame38/dhdl38.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame39/dhdl39.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame4/dhdl4.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame40/dhdl40.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame41/dhdl41.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame42/dhdl42.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame43/dhdl43.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame44/dhdl44.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame45/dhdl45.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame46/dhdl46.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame47/dhdl47.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame48/dhdl48.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame49/dhdl49.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame5/dhdl5.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame50/dhdl50.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame51/dhdl51.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame52/dhdl52.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame53/dhdl53.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame54/dhdl54.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame55/dhdl55.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame56/dhdl56.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame57/dhdl57.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame58/dhdl58.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame59/dhdl59.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame6/dhdl6.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame60/dhdl60.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame61/dhdl61.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame62/dhdl62.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame63/dhdl63.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame64/dhdl64.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame65/dhdl65.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame66/dhdl66.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame67/dhdl67.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame68/dhdl68.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame69/dhdl69.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame7/dhdl7.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame70/dhdl70.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame71/dhdl71.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame72/dhdl72.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame73/dhdl73.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame74/dhdl74.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame75/dhdl75.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame76/dhdl76.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame77/dhdl77.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame78/dhdl78.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame79/dhdl79.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame8/dhdl8.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame80/dhdl80.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame81/dhdl81.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame82/dhdl82.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame83/dhdl83.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame84/dhdl84.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame85/dhdl85.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame86/dhdl86.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame87/dhdl87.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame88/dhdl88.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame89/dhdl89.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame9/dhdl9.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame90/dhdl90.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame91/dhdl91.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame92/dhdl92.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame93/dhdl93.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame94/dhdl94.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame95/dhdl95.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame96/dhdl96.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame97/dhdl97.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame98/dhdl98.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame99/dhdl99.xvg&amp;#x27;]\n2024-05-29 14:11:04,782 [MainThread  ] [INFO ]  pmx analyse -fA 47f0034b-bd1c-4947-ba3f-f7816295481a/frame0/dhdl0.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame1/dhdl1.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame10/dhdl10.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame11/dhdl11.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame12/dhdl12.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame13/dhdl13.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame14/dhdl14.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame15/dhdl15.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame16/dhdl16.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame17/dhdl17.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame18/dhdl18.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame19/dhdl19.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame2/dhdl2.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame20/dhdl20.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame21/dhdl21.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame22/dhdl22.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame23/dhdl23.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame24/dhdl24.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame25/dhdl25.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame26/dhdl26.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame27/dhdl27.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame28/dhdl28.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame29/dhdl29.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame3/dhdl3.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame30/dhdl30.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame31/dhdl31.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame32/dhdl32.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame33/dhdl33.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame34/dhdl34.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame35/dhdl35.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame36/dhdl36.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame37/dhdl37.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame38/dhdl38.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame39/dhdl39.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame4/dhdl4.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame40/dhdl40.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame41/dhdl41.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame42/dhdl42.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame43/dhdl43.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame44/dhdl44.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame45/dhdl45.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame46/dhdl46.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame47/dhdl47.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame48/dhdl48.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame49/dhdl49.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame5/dhdl5.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame50/dhdl50.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame51/dhdl51.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame52/dhdl52.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame53/dhdl53.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame54/dhdl54.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame55/dhdl55.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame56/dhdl56.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame57/dhdl57.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame58/dhdl58.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame59/dhdl59.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame6/dhdl6.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame60/dhdl60.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame61/dhdl61.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame62/dhdl62.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame63/dhdl63.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame64/dhdl64.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame65/dhdl65.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame66/dhdl66.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame67/dhdl67.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame68/dhdl68.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame69/dhdl69.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame7/dhdl7.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame70/dhdl70.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame71/dhdl71.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame72/dhdl72.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame73/dhdl73.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame74/dhdl74.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame75/dhdl75.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame76/dhdl76.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame77/dhdl77.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame78/dhdl78.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame79/dhdl79.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame8/dhdl8.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame80/dhdl80.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame81/dhdl81.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame82/dhdl82.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame83/dhdl83.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame84/dhdl84.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame85/dhdl85.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame86/dhdl86.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame87/dhdl87.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame88/dhdl88.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame89/dhdl89.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame9/dhdl9.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame90/dhdl90.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame91/dhdl91.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame92/dhdl92.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame93/dhdl93.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame94/dhdl94.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame95/dhdl95.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame96/dhdl96.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame97/dhdl97.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame98/dhdl98.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame99/dhdl99.xvg -fB 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame0/dhdl0.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame1/dhdl1.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame10/dhdl10.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame11/dhdl11.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame12/dhdl12.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame13/dhdl13.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame14/dhdl14.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame15/dhdl15.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame16/dhdl16.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame17/dhdl17.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame18/dhdl18.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame19/dhdl19.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame2/dhdl2.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame20/dhdl20.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame21/dhdl21.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame22/dhdl22.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame23/dhdl23.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame24/dhdl24.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame25/dhdl25.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame26/dhdl26.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame27/dhdl27.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame28/dhdl28.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame29/dhdl29.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame3/dhdl3.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame30/dhdl30.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame31/dhdl31.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame32/dhdl32.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame33/dhdl33.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame34/dhdl34.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame35/dhdl35.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame36/dhdl36.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame37/dhdl37.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame38/dhdl38.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame39/dhdl39.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame4/dhdl4.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame40/dhdl40.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame41/dhdl41.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame42/dhdl42.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame43/dhdl43.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame44/dhdl44.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame45/dhdl45.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame46/dhdl46.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame47/dhdl47.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame48/dhdl48.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame49/dhdl49.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame5/dhdl5.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame50/dhdl50.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame51/dhdl51.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame52/dhdl52.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame53/dhdl53.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame54/dhdl54.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame55/dhdl55.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame56/dhdl56.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame57/dhdl57.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame58/dhdl58.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame59/dhdl59.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame6/dhdl6.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame60/dhdl60.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame61/dhdl61.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame62/dhdl62.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame63/dhdl63.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame64/dhdl64.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame65/dhdl65.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame66/dhdl66.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame67/dhdl67.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame68/dhdl68.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame69/dhdl69.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame7/dhdl7.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame70/dhdl70.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame71/dhdl71.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame72/dhdl72.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame73/dhdl73.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame74/dhdl74.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame75/dhdl75.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame76/dhdl76.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame77/dhdl77.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame78/dhdl78.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame79/dhdl79.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame8/dhdl8.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame80/dhdl80.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame81/dhdl81.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame82/dhdl82.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame83/dhdl83.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame84/dhdl84.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame85/dhdl85.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame86/dhdl86.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame87/dhdl87.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame88/dhdl88.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame89/dhdl89.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame9/dhdl9.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame90/dhdl90.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame91/dhdl91.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame92/dhdl92.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame93/dhdl93.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame94/dhdl94.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame95/dhdl95.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame96/dhdl96.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame97/dhdl97.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame98/dhdl98.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame99/dhdl99.xvg -o /tmp/biobb/unitests_107/pmxanalyse/ffa3cdd6-8fde-4b3c-aeb3-aca0c37cc2a0/result.txt -w /tmp/biobb/unitests_107/pmxanalyse/ffa3cdd6-8fde-4b3c-aeb3-aca0c37cc2a0/plot.png -m CGI BAR JARZ -t 298.15 -n 1 --skip 1 --prec 2 --units kJ --nbins 20 --dpi 600\n\n2024-05-29 14:11:16,190 [MainThread  ] [INFO ]  Exit code 0\n\n2024-05-29 14:11:16,190 [MainThread  ] [INFO ]  \n\n ========================================================\n                   PROCESSING THE DATA\n ========================================================\n  Forward Data\n    First accepted file: 47f0034b-bd1c-4947-ba3f-f7816295481a/frame0/dhdl0.xvg\n    # data points: 25001\n    Length of trajectory:   50.000 ps\n    Delta lambda:  0.00004\n\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame1/dhdl1.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame2/dhdl2.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame3/dhdl3.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame4/dhdl4.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame5/dhdl5.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame6/dhdl6.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame7/dhdl7.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame8/dhdl8.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame9/dhdl9.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame10/dhdl10.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame11/dhdl11.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame12/dhdl12.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame13/dhdl13.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame14/dhdl14.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame15/dhdl15.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame16/dhdl16.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame17/dhdl17.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame18/dhdl18.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame19/dhdl19.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame20/dhdl20.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame21/dhdl21.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame22/dhdl22.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame23/dhdl23.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame24/dhdl24.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame25/dhdl25.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame26/dhdl26.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame27/dhdl27.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame28/dhdl28.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame29/dhdl29.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame30/dhdl30.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame31/dhdl31.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame32/dhdl32.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame33/dhdl33.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame34/dhdl34.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame35/dhdl35.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame36/dhdl36.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame37/dhdl37.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame38/dhdl38.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame39/dhdl39.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame40/dhdl40.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame41/dhdl41.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame42/dhdl42.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame43/dhdl43.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame44/dhdl44.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame45/dhdl45.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame46/dhdl46.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame47/dhdl47.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame48/dhdl48.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame49/dhdl49.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame50/dhdl50.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame51/dhdl51.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame52/dhdl52.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame53/dhdl53.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame54/dhdl54.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame55/dhdl55.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame56/dhdl56.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame57/dhdl57.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame58/dhdl58.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame59/dhdl59.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame60/dhdl60.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame61/dhdl61.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame62/dhdl62.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame63/dhdl63.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame64/dhdl64.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame65/dhdl65.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame66/dhdl66.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame67/dhdl67.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame68/dhdl68.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame69/dhdl69.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame70/dhdl70.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame71/dhdl71.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame72/dhdl72.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame73/dhdl73.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame74/dhdl74.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame75/dhdl75.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame76/dhdl76.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame77/dhdl77.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame78/dhdl78.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame79/dhdl79.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame80/dhdl80.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame81/dhdl81.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame82/dhdl82.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame83/dhdl83.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame84/dhdl84.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame85/dhdl85.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame86/dhdl86.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame87/dhdl87.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame88/dhdl88.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame89/dhdl89.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame90/dhdl90.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame91/dhdl91.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame92/dhdl92.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame93/dhdl93.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame94/dhdl94.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame95/dhdl95.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame96/dhdl96.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame97/dhdl97.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame98/dhdl98.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame99/dhdl99.xvg\n\n  Reverse Data\n    First accepted file: 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame0/dhdl0.xvg\n    # data points: 25001\n    Length of trajectory:   50.000 ps\n    Delta lambda: -0.00004\n\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame1/dhdl1.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame2/dhdl2.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame3/dhdl3.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame4/dhdl4.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame5/dhdl5.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame6/dhdl6.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame7/dhdl7.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame8/dhdl8.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame9/dhdl9.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame10/dhdl10.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame11/dhdl11.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame12/dhdl12.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame13/dhdl13.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame14/dhdl14.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame15/dhdl15.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame16/dhdl16.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame17/dhdl17.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame18/dhdl18.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame19/dhdl19.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame20/dhdl20.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame21/dhdl21.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame22/dhdl22.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame23/dhdl23.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame24/dhdl24.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame25/dhdl25.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame26/dhdl26.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame27/dhdl27.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame28/dhdl28.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame29/dhdl29.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame30/dhdl30.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame31/dhdl31.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame32/dhdl32.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame33/dhdl33.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame34/dhdl34.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame35/dhdl35.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame36/dhdl36.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame37/dhdl37.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame38/dhdl38.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame39/dhdl39.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame40/dhdl40.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame41/dhdl41.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame42/dhdl42.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame43/dhdl43.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame44/dhdl44.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame45/dhdl45.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame46/dhdl46.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame47/dhdl47.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame48/dhdl48.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame49/dhdl49.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame50/dhdl50.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame51/dhdl51.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame52/dhdl52.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame53/dhdl53.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame54/dhdl54.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame55/dhdl55.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame56/dhdl56.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame57/dhdl57.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame58/dhdl58.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame59/dhdl59.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame60/dhdl60.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame61/dhdl61.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame62/dhdl62.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame63/dhdl63.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame64/dhdl64.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame65/dhdl65.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame66/dhdl66.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame67/dhdl67.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame68/dhdl68.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame69/dhdl69.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame70/dhdl70.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame71/dhdl71.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame72/dhdl72.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame73/dhdl73.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame74/dhdl74.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame75/dhdl75.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame76/dhdl76.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame77/dhdl77.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame78/dhdl78.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame79/dhdl79.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame80/dhdl80.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame81/dhdl81.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame82/dhdl82.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame83/dhdl83.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame84/dhdl84.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame85/dhdl85.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame86/dhdl86.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame87/dhdl87.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame88/dhdl88.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame89/dhdl89.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame90/dhdl90.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame91/dhdl91.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame92/dhdl92.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame93/dhdl93.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame94/dhdl94.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame95/dhdl95.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame96/dhdl96.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame97/dhdl97.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame98/dhdl98.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame99/dhdl99.xvg\n\n ========================================================\n                       ANALYSIS\n ========================================================\n  Number of forward (0-&amp;gt;1) trajectories: 100\n  Number of reverse (1-&amp;gt;0) trajectories: 100\n  Temperature : 298.15 K\n\n --------------------------------------------------------\n             Crooks Gaussian Intersection     \n --------------------------------------------------------\n  Calculating Intersection...\n\r  Bootstrap (Std Err): iteration 1/100\r  Bootstrap (Std Err): iteration 2/100\r  Bootstrap (Std Err): iteration 3/100\r  Bootstrap (Std Err): iteration 4/100\r  Bootstrap (Std Err): iteration 5/100\r  Bootstrap (Std Err): iteration 6/100\r  Bootstrap (Std Err): iteration 7/100\r  Bootstrap (Std Err): iteration 8/100\r  Bootstrap (Std Err): iteration 9/100\r  Bootstrap (Std Err): iteration 10/100\r  Bootstrap (Std Err): iteration 11/100\r  Bootstrap (Std Err): iteration 12/100\r  Bootstrap (Std Err): iteration 13/100\r  Bootstrap (Std Err): iteration 14/100\r  Bootstrap (Std Err): iteration 15/100\r  Bootstrap (Std Err): iteration 16/100\r  Bootstrap (Std Err): iteration 17/100\r  Bootstrap (Std Err): iteration 18/100\r  Bootstrap (Std Err): iteration 19/100\r  Bootstrap (Std Err): iteration 20/100\r  Bootstrap (Std Err): iteration 21/100\r  Bootstrap (Std Err): iteration 22/100\r  Bootstrap (Std Err): iteration 23/100\r  Bootstrap (Std Err): iteration 24/100\r  Bootstrap (Std Err): iteration 25/100\r  Bootstrap (Std Err): iteration 26/100\r  Bootstrap (Std Err): iteration 27/100\r  Bootstrap (Std Err): iteration 28/100\r  Bootstrap (Std Err): iteration 29/100\r  Bootstrap (Std Err): iteration 30/100\r  Bootstrap (Std Err): iteration 31/100\r  Bootstrap (Std Err): iteration 32/100\r  Bootstrap (Std Err): iteration 33/100\r  Bootstrap (Std Err): iteration 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KS-test...\n    Forward: gaussian quality = 0.41\n             ---&amp;gt; KS-Test Ok\n    Reverse: gaussian quality = 0.98\n             ---&amp;gt; KS-Test Ok\n\n --------------------------------------------------------\n             Bennett Acceptance Ratio     \n --------------------------------------------------------\n  Running Nelder-Mead Simplex algorithm... \n\r  Bootstrap (Std Err): iteration 1/100\r  Bootstrap (Std Err): iteration 2/100\r  Bootstrap (Std Err): iteration 3/100\r  Bootstrap (Std Err): iteration 4/100\r  Bootstrap (Std Err): iteration 5/100\r  Bootstrap (Std Err): iteration 6/100\r  Bootstrap (Std Err): iteration 7/100\r  Bootstrap (Std Err): iteration 8/100\r  Bootstrap (Std Err): iteration 9/100\r  Bootstrap (Std Err): iteration 10/100\r  Bootstrap (Std Err): iteration 11/100\r  Bootstrap (Std Err): iteration 12/100\r  Bootstrap (Std Err): iteration 13/100\r  Bootstrap (Std Err): iteration 14/100\r  Bootstrap (Std Err): iteration 15/100\r  Bootstrap (Std 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iteration 45/100\r  Bootstrap (Std Err): iteration 46/100\r  Bootstrap (Std Err): iteration 47/100\r  Bootstrap (Std Err): iteration 48/100\r  Bootstrap (Std Err): iteration 49/100\r  Bootstrap (Std Err): iteration 50/100\r  Bootstrap (Std Err): iteration 51/100\r  Bootstrap (Std Err): iteration 52/100\r  Bootstrap (Std Err): iteration 53/100\r  Bootstrap (Std Err): iteration 54/100\r  Bootstrap (Std Err): iteration 55/100\r  Bootstrap (Std Err): iteration 56/100\r  Bootstrap (Std Err): iteration 57/100\r  Bootstrap (Std Err): iteration 58/100\r  Bootstrap (Std Err): iteration 59/100\r  Bootstrap (Std Err): iteration 60/100\r  Bootstrap (Std Err): iteration 61/100\r  Bootstrap (Std Err): iteration 62/100\r  Bootstrap (Std Err): iteration 63/100\r  Bootstrap (Std Err): iteration 64/100\r  Bootstrap (Std Err): iteration 65/100\r  Bootstrap (Std Err): iteration 66/100\r  Bootstrap (Std Err): iteration 67/100\r  Bootstrap (Std Err): iteration 68/100\r  Bootstrap (Std Err): iteration 69/100\r  Bootstrap (Std Err): iteration 70/100\r  Bootstrap (Std Err): iteration 71/100\r  Bootstrap (Std Err): iteration 72/100\r  Bootstrap (Std Err): iteration 73/100\r  Bootstrap (Std Err): iteration 74/100\r  Bootstrap (Std Err): iteration 75/100\r  Bootstrap (Std Err): iteration 76/100\r  Bootstrap (Std Err): iteration 77/100\r  Bootstrap (Std Err): iteration 78/100\r  Bootstrap (Std Err): iteration 79/100\r  Bootstrap (Std Err): iteration 80/100\r  Bootstrap (Std Err): iteration 81/100\r  Bootstrap (Std Err): iteration 82/100\r  Bootstrap (Std Err): iteration 83/100\r  Bootstrap (Std Err): iteration 84/100\r  Bootstrap (Std Err): iteration 85/100\r  Bootstrap (Std Err): iteration 86/100\r  Bootstrap (Std Err): iteration 87/100\r  Bootstrap (Std Err): iteration 88/100\r  Bootstrap (Std Err): iteration 89/100\r  Bootstrap (Std Err): iteration 90/100\r  Bootstrap (Std Err): iteration 91/100\r  Bootstrap (Std Err): iteration 92/100\r  Bootstrap (Std Err): iteration 93/100\r  Bootstrap (Std Err): iteration 94/100\r  Bootstrap (Std Err): iteration 95/100\r  Bootstrap (Std Err): iteration 96/100\r  Bootstrap (Std Err): iteration 97/100\r  Bootstrap (Std Err): iteration 98/100\r  Bootstrap (Std Err): iteration 99/100\r  Bootstrap (Std Err): iteration 100/100\n  JARZ_Gauss: dG Forward =    10.19 kJ/mol\n  JARZ_Gauss: dG Reverse =    20.07 kJ/mol\n  JARZ_Gauss: dG Mean    =    15.13 kJ/mol\n  JARZ_Gauss: Std Err (analytical) Forward =     0.62 kJ/mol\n  JARZ_Gauss: Std Err (analytical) Reverse =     2.25 kJ/mol\n  JARZ_Gauss: Std Err Forward (bootstrap) =     0.57 kJ/mol\n  JARZ_Gauss: Std Err Reverse (bootstrap) =     2.27 kJ/mol\n ========================================================\n\n   Plotting histograms......\n\n   ......done...........\n\n   Execution time = 00:00:10\n\n\n2024-05-29 14:11:16,216 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_107/pmxanalyse/ffa3cdd6-8fde-4b3c-aeb3-aca0c37cc2a0&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5&amp;#x27;]\nChecking if empty file: /tmp/biobb/unitests_107/pmxanalyse/result.txt\nChecking if empty file: /tmp/biobb/unitests_107/pmxanalyse/plot.png\nComparing images of both files:\n     IMAGE_A: /tmp/biobb/unitests_107/pmxanalyse/plot.png\n     IMAGE_B: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/reference/pmx/ref_plot.png\n     IMAGE_A HASH: ffdfe78183a7f7df SIZE: 64 bits\n     IMAGE_B HASH: ffdfe78183a7f7df SIZE: 64 bits\n     TOLERANCE: 1.0%, ABS TOLERANCE: 1 bits, DIFFERENCE: 0 bits\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_107/pmxanalyse/pmxanalyse_log.out:file_utils.py:391 Executing biobb_pmx.pmxbiobb.pmxanalyse Version: 4.2.0\nINFO     /tmp/biobb/unitests_107/pmxanalyse/pmxanalyse_log.out:file_utils.py:172 Extracting: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/xvg_A.zip\nINFO     /tmp/biobb/unitests_107/pmxanalyse/pmxanalyse_log.out:file_utils.py:173 to:\nINFO     /tmp/biobb/unitests_107/pmxanalyse/pmxanalyse_log.out:file_utils.py:174 [&amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame0/dhdl0.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame1/dhdl1.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame10/dhdl10.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame11/dhdl11.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame12/dhdl12.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame13/dhdl13.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame14/dhdl14.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame15/dhdl15.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame16/dhdl16.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame17/dhdl17.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame18/dhdl18.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame19/dhdl19.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame2/dhdl2.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame20/dhdl20.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame21/dhdl21.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame22/dhdl22.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame23/dhdl23.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame24/dhdl24.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame25/dhdl25.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame26/dhdl26.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame27/dhdl27.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame28/dhdl28.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame29/dhdl29.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame3/dhdl3.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame30/dhdl30.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame31/dhdl31.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame32/dhdl32.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame33/dhdl33.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame34/dhdl34.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame35/dhdl35.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame36/dhdl36.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame37/dhdl37.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame38/dhdl38.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame39/dhdl39.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame4/dhdl4.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame40/dhdl40.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame41/dhdl41.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame42/dhdl42.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame43/dhdl43.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame44/dhdl44.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame45/dhdl45.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame46/dhdl46.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame47/dhdl47.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame48/dhdl48.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame49/dhdl49.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame5/dhdl5.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame50/dhdl50.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame51/dhdl51.xvg&amp;#x27;, 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&amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame88/dhdl88.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame89/dhdl89.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame9/dhdl9.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame90/dhdl90.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame91/dhdl91.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame92/dhdl92.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame93/dhdl93.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame94/dhdl94.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame95/dhdl95.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame96/dhdl96.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame97/dhdl97.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame98/dhdl98.xvg&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a/frame99/dhdl99.xvg&amp;#x27;]\nINFO     /tmp/biobb/unitests_107/pmxanalyse/pmxanalyse_log.out:file_utils.py:172 Extracting: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/xvg_B.zip\nINFO     /tmp/biobb/unitests_107/pmxanalyse/pmxanalyse_log.out:file_utils.py:173 to:\nINFO     /tmp/biobb/unitests_107/pmxanalyse/pmxanalyse_log.out:file_utils.py:174 [&amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame0/dhdl0.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame1/dhdl1.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame10/dhdl10.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame11/dhdl11.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame12/dhdl12.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame13/dhdl13.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame14/dhdl14.xvg&amp;#x27;, 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&amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame86/dhdl86.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame87/dhdl87.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame88/dhdl88.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame89/dhdl89.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame9/dhdl9.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame90/dhdl90.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame91/dhdl91.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame92/dhdl92.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame93/dhdl93.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame94/dhdl94.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame95/dhdl95.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame96/dhdl96.xvg&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame97/dhdl97.xvg&amp;#x27;, 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47f0034b-bd1c-4947-ba3f-f7816295481a/frame20/dhdl20.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame21/dhdl21.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame22/dhdl22.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame23/dhdl23.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame24/dhdl24.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame25/dhdl25.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame26/dhdl26.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame27/dhdl27.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame28/dhdl28.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame29/dhdl29.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame3/dhdl3.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame30/dhdl30.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame31/dhdl31.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame32/dhdl32.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame33/dhdl33.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame34/dhdl34.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame35/dhdl35.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame36/dhdl36.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame37/dhdl37.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame38/dhdl38.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame39/dhdl39.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame4/dhdl4.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame40/dhdl40.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame41/dhdl41.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame42/dhdl42.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame43/dhdl43.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame44/dhdl44.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame45/dhdl45.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame46/dhdl46.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame47/dhdl47.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame48/dhdl48.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame49/dhdl49.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame5/dhdl5.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame50/dhdl50.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame51/dhdl51.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame52/dhdl52.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame53/dhdl53.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame54/dhdl54.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame55/dhdl55.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame56/dhdl56.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame57/dhdl57.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame58/dhdl58.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame59/dhdl59.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame6/dhdl6.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame60/dhdl60.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame61/dhdl61.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame62/dhdl62.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame63/dhdl63.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame64/dhdl64.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame65/dhdl65.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame66/dhdl66.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame67/dhdl67.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame68/dhdl68.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame69/dhdl69.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame7/dhdl7.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame70/dhdl70.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame71/dhdl71.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame72/dhdl72.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame73/dhdl73.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame74/dhdl74.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame75/dhdl75.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame76/dhdl76.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame77/dhdl77.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame78/dhdl78.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame79/dhdl79.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame8/dhdl8.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame80/dhdl80.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame81/dhdl81.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame82/dhdl82.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame83/dhdl83.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame84/dhdl84.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame85/dhdl85.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame86/dhdl86.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame87/dhdl87.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame88/dhdl88.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame89/dhdl89.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame9/dhdl9.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame90/dhdl90.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame91/dhdl91.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame92/dhdl92.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame93/dhdl93.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame94/dhdl94.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame95/dhdl95.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame96/dhdl96.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame97/dhdl97.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame98/dhdl98.xvg 47f0034b-bd1c-4947-ba3f-f7816295481a/frame99/dhdl99.xvg -fB 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame0/dhdl0.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame1/dhdl1.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame10/dhdl10.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame11/dhdl11.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame12/dhdl12.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame13/dhdl13.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame14/dhdl14.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame15/dhdl15.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame16/dhdl16.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame17/dhdl17.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame18/dhdl18.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame19/dhdl19.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame2/dhdl2.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame20/dhdl20.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame21/dhdl21.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame22/dhdl22.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame23/dhdl23.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame24/dhdl24.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame25/dhdl25.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame26/dhdl26.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame27/dhdl27.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame28/dhdl28.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame29/dhdl29.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame3/dhdl3.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame30/dhdl30.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame31/dhdl31.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame32/dhdl32.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame33/dhdl33.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame34/dhdl34.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame35/dhdl35.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame36/dhdl36.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame37/dhdl37.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame38/dhdl38.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame39/dhdl39.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame4/dhdl4.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame40/dhdl40.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame41/dhdl41.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame42/dhdl42.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame43/dhdl43.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame44/dhdl44.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame45/dhdl45.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame46/dhdl46.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame47/dhdl47.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame48/dhdl48.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame49/dhdl49.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame5/dhdl5.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame50/dhdl50.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame51/dhdl51.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame52/dhdl52.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame53/dhdl53.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame54/dhdl54.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame55/dhdl55.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame56/dhdl56.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame57/dhdl57.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame58/dhdl58.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame59/dhdl59.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame6/dhdl6.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame60/dhdl60.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame61/dhdl61.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame62/dhdl62.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame63/dhdl63.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame64/dhdl64.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame65/dhdl65.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame66/dhdl66.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame67/dhdl67.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame68/dhdl68.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame69/dhdl69.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame7/dhdl7.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame70/dhdl70.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame71/dhdl71.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame72/dhdl72.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame73/dhdl73.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame74/dhdl74.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame75/dhdl75.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame76/dhdl76.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame77/dhdl77.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame78/dhdl78.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame79/dhdl79.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame8/dhdl8.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame80/dhdl80.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame81/dhdl81.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame82/dhdl82.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame83/dhdl83.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame84/dhdl84.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame85/dhdl85.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame86/dhdl86.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame87/dhdl87.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame88/dhdl88.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame89/dhdl89.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame9/dhdl9.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame90/dhdl90.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame91/dhdl91.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame92/dhdl92.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame93/dhdl93.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame94/dhdl94.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame95/dhdl95.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame96/dhdl96.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame97/dhdl97.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame98/dhdl98.xvg 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame99/dhdl99.xvg -o /tmp/biobb/unitests_107/pmxanalyse/ffa3cdd6-8fde-4b3c-aeb3-aca0c37cc2a0/result.txt -w /tmp/biobb/unitests_107/pmxanalyse/ffa3cdd6-8fde-4b3c-aeb3-aca0c37cc2a0/plot.png -m CGI BAR JARZ -t 298.15 -n 1 --skip 1 --prec 2 --units kJ --nbins 20 --dpi 600\n\nINFO     /tmp/biobb/unitests_107/pmxanalyse/pmxanalyse_log.out:cmd_wrapper.py:50 Exit code 0\n\nINFO     /tmp/biobb/unitests_107/pmxanalyse/pmxanalyse_log.out:cmd_wrapper.py:52 \n\n ========================================================\n                   PROCESSING THE DATA\n ========================================================\n  Forward Data\n    First accepted file: 47f0034b-bd1c-4947-ba3f-f7816295481a/frame0/dhdl0.xvg\n    # data points: 25001\n    Length of trajectory:   50.000 ps\n    Delta lambda:  0.00004\n\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame1/dhdl1.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame2/dhdl2.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame3/dhdl3.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame4/dhdl4.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame5/dhdl5.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame6/dhdl6.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame7/dhdl7.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame8/dhdl8.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame9/dhdl9.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame10/dhdl10.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame11/dhdl11.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame12/dhdl12.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame13/dhdl13.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame14/dhdl14.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame15/dhdl15.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame16/dhdl16.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame17/dhdl17.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame18/dhdl18.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame19/dhdl19.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame20/dhdl20.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame21/dhdl21.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame22/dhdl22.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame23/dhdl23.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame24/dhdl24.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame25/dhdl25.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame26/dhdl26.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame27/dhdl27.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame28/dhdl28.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame29/dhdl29.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame30/dhdl30.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame31/dhdl31.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame32/dhdl32.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame33/dhdl33.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame34/dhdl34.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame35/dhdl35.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame36/dhdl36.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame37/dhdl37.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame38/dhdl38.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame39/dhdl39.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame40/dhdl40.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame41/dhdl41.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame42/dhdl42.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame43/dhdl43.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame44/dhdl44.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame45/dhdl45.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame46/dhdl46.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame47/dhdl47.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame48/dhdl48.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame49/dhdl49.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame50/dhdl50.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame51/dhdl51.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame52/dhdl52.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame53/dhdl53.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame54/dhdl54.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame55/dhdl55.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame56/dhdl56.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame57/dhdl57.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame58/dhdl58.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame59/dhdl59.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame60/dhdl60.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame61/dhdl61.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame62/dhdl62.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame63/dhdl63.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame64/dhdl64.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame65/dhdl65.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame66/dhdl66.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame67/dhdl67.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame68/dhdl68.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame69/dhdl69.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame70/dhdl70.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame71/dhdl71.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame72/dhdl72.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame73/dhdl73.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame74/dhdl74.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame75/dhdl75.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame76/dhdl76.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame77/dhdl77.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame78/dhdl78.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame79/dhdl79.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame80/dhdl80.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame81/dhdl81.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame82/dhdl82.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame83/dhdl83.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame84/dhdl84.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame85/dhdl85.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame86/dhdl86.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame87/dhdl87.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame88/dhdl88.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame89/dhdl89.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame90/dhdl90.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame91/dhdl91.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame92/dhdl92.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame93/dhdl93.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame94/dhdl94.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame95/dhdl95.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame96/dhdl96.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame97/dhdl97.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame98/dhdl98.xvg\r    Reading 47f0034b-bd1c-4947-ba3f-f7816295481a/frame99/dhdl99.xvg\n\n  Reverse Data\n    First accepted file: 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame0/dhdl0.xvg\n    # data points: 25001\n    Length of trajectory:   50.000 ps\n    Delta lambda: -0.00004\n\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame1/dhdl1.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame2/dhdl2.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame3/dhdl3.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame4/dhdl4.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame5/dhdl5.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame6/dhdl6.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame7/dhdl7.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame8/dhdl8.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame9/dhdl9.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame10/dhdl10.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame11/dhdl11.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame12/dhdl12.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame13/dhdl13.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame14/dhdl14.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame15/dhdl15.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame16/dhdl16.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame17/dhdl17.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame18/dhdl18.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame19/dhdl19.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame20/dhdl20.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame21/dhdl21.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame22/dhdl22.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame23/dhdl23.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame24/dhdl24.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame25/dhdl25.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame26/dhdl26.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame27/dhdl27.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame28/dhdl28.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame29/dhdl29.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame30/dhdl30.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame31/dhdl31.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame32/dhdl32.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame33/dhdl33.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame34/dhdl34.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame35/dhdl35.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame36/dhdl36.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame37/dhdl37.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame38/dhdl38.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame39/dhdl39.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame40/dhdl40.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame41/dhdl41.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame42/dhdl42.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame43/dhdl43.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame44/dhdl44.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame45/dhdl45.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame46/dhdl46.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame47/dhdl47.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame48/dhdl48.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame49/dhdl49.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame50/dhdl50.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame51/dhdl51.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame52/dhdl52.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame53/dhdl53.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame54/dhdl54.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame55/dhdl55.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame56/dhdl56.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame57/dhdl57.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame58/dhdl58.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame59/dhdl59.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame60/dhdl60.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame61/dhdl61.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame62/dhdl62.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame63/dhdl63.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame64/dhdl64.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame65/dhdl65.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame66/dhdl66.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame67/dhdl67.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame68/dhdl68.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame69/dhdl69.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame70/dhdl70.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame71/dhdl71.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame72/dhdl72.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame73/dhdl73.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame74/dhdl74.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame75/dhdl75.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame76/dhdl76.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame77/dhdl77.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame78/dhdl78.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame79/dhdl79.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame80/dhdl80.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame81/dhdl81.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame82/dhdl82.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame83/dhdl83.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame84/dhdl84.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame85/dhdl85.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame86/dhdl86.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame87/dhdl87.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame88/dhdl88.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame89/dhdl89.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame90/dhdl90.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame91/dhdl91.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame92/dhdl92.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame93/dhdl93.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame94/dhdl94.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame95/dhdl95.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame96/dhdl96.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame97/dhdl97.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame98/dhdl98.xvg\r    Reading 0c20c257-fb7e-434e-8137-afac0dfbfcf5/frame99/dhdl99.xvg\n\n ========================================================\n                       ANALYSIS\n ========================================================\n  Number of forward (0-&amp;gt;1) trajectories: 100\n  Number of reverse (1-&amp;gt;0) trajectories: 100\n  Temperature : 298.15 K\n\n --------------------------------------------------------\n             Crooks Gaussian Intersection     \n --------------------------------------------------------\n  Calculating Intersection...\n\r  Bootstrap (Std Err): iteration 1/100\r  Bootstrap (Std Err): iteration 2/100\r  Bootstrap (Std Err): iteration 3/100\r  Bootstrap (Std Err): iteration 4/100\r  Bootstrap (Std Err): iteration 5/100\r  Bootstrap (Std Err): iteration 6/100\r  Bootstrap (Std Err): iteration 7/100\r  Bootstrap (Std Err): iteration 8/100\r  Bootstrap (Std Err): iteration 9/100\r  Bootstrap (Std Err): iteration 10/100\r  Bootstrap (Std Err): iteration 11/100\r  Bootstrap (Std Err): iteration 12/100\r  Bootstrap (Std Err): iteration 13/100\r  Bootstrap (Std Err): iteration 14/100\r  Bootstrap (Std Err): iteration 15/100\r  Bootstrap (Std Err): iteration 16/100\r  Bootstrap (Std Err): iteration 17/100\r  Bootstrap (Std Err): iteration 18/100\r  Bootstrap (Std Err): iteration 19/100\r  Bootstrap (Std Err): iteration 20/100\r  Bootstrap (Std Err): iteration 21/100\r  Bootstrap (Std Err): iteration 22/100\r  Bootstrap (Std Err): iteration 23/100\r  Bootstrap (Std Err): iteration 24/100\r  Bootstrap (Std Err): iteration 25/100\r  Bootstrap (Std Err): iteration 26/100\r  Bootstrap (Std Err): iteration 27/100\r  Bootstrap (Std Err): iteration 28/100\r  Bootstrap (Std Err): iteration 29/100\r  Bootstrap (Std Err): iteration 30/100\r  Bootstrap (Std Err): iteration 31/100\r  Bootstrap (Std Err): iteration 32/100\r  Bootstrap (Std Err): iteration 33/100\r  Bootstrap (Std Err): iteration 34/100\r  Bootstrap (Std Err): iteration 35/100\r  Bootstrap (Std Err): iteration 36/100\r  Bootstrap (Std Err): iteration 37/100\r  Bootstrap (Std Err): iteration 38/100\r  Bootstrap (Std Err): iteration 39/100\r  Bootstrap (Std Err): iteration 40/100\r  Bootstrap (Std Err): iteration 41/100\r  Bootstrap (Std Err): iteration 42/100\r  Bootstrap (Std Err): iteration 43/100\r  Bootstrap (Std Err): iteration 44/100\r  Bootstrap (Std Err): iteration 45/100\r  Bootstrap (Std Err): iteration 46/100\r  Bootstrap (Std Err): iteration 47/100\r  Bootstrap (Std Err): iteration 48/100\r  Bootstrap (Std Err): iteration 49/100\r  Bootstrap (Std Err): iteration 50/100\r  Bootstrap (Std Err): iteration 51/100\r  Bootstrap (Std Err): iteration 52/100\r  Bootstrap (Std Err): iteration 53/100\r  Bootstrap (Std Err): iteration 54/100\r  Bootstrap (Std Err): iteration 55/100\r  Bootstrap (Std Err): iteration 56/100\r  Bootstrap (Std Err): iteration 57/100\r  Bootstrap (Std Err): iteration 58/100\r  Bootstrap (Std Err): iteration 59/100\r  Bootstrap (Std Err): iteration 60/100\r  Bootstrap (Std Err): iteration 61/100\r  Bootstrap (Std Err): iteration 62/100\r  Bootstrap (Std Err): iteration 63/100\r  Bootstrap (Std Err): iteration 64/100\r  Bootstrap (Std Err): iteration 65/100\r  Bootstrap (Std Err): iteration 66/100\r  Bootstrap (Std Err): iteration 67/100\r  Bootstrap (Std Err): iteration 68/100\r  Bootstrap (Std Err): iteration 69/100\r  Bootstrap (Std Err): iteration 70/100\r  Bootstrap (Std Err): iteration 71/100\r  Bootstrap (Std Err): iteration 72/100\r  Bootstrap (Std Err): iteration 73/100\r  Bootstrap (Std Err): iteration 74/100\r  Bootstrap (Std Err): iteration 75/100\r  Bootstrap (Std Err): iteration 76/100\r  Bootstrap (Std Err): iteration 77/100\r  Bootstrap (Std Err): iteration 78/100\r  Bootstrap (Std Err): iteration 79/100\r  Bootstrap (Std Err): iteration 80/100\r  Bootstrap (Std Err): iteration 81/100\r  Bootstrap (Std Err): iteration 82/100\r  Bootstrap (Std Err): iteration 83/100\r  Bootstrap (Std Err): iteration 84/100\r  Bootstrap (Std Err): iteration 85/100\r  Bootstrap (Std Err): iteration 86/100\r  Bootstrap (Std Err): iteration 87/100\r  Bootstrap (Std Err): iteration 88/100\r  Bootstrap (Std Err): iteration 89/100\r  Bootstrap (Std Err): iteration 90/100\r  Bootstrap (Std Err): iteration 91/100\r  Bootstrap (Std Err): iteration 92/100\r  Bootstrap (Std Err): iteration 93/100\r  Bootstrap (Std Err): iteration 94/100\r  Bootstrap (Std Err): iteration 95/100\r  Bootstrap (Std Err): iteration 96/100\r  Bootstrap (Std Err): iteration 97/100\r  Bootstrap (Std Err): iteration 98/100\r  Bootstrap (Std Err): iteration 99/100\r  Bootstrap (Std Err): iteration 100/100\n  CGI: Forward Gauss mean =    13.51 kJ/mol std =     4.03 kJ/mol\n  CGI: Reverse Gauss mean =     5.40 kJ/mol std =     8.49 kJ/mol\n  CGI: dG =     8.39 kJ/mol\n  CGI: Std Err (bootstrap:parametric) =     0.51 kJ/mol\n  CGI: Std Err (bootstrap) =     0.42 kJ/mol\n\n  Running KS-test...\n    Forward: gaussian quality = 0.41\n             ---&amp;gt; KS-Test Ok\n    Reverse: gaussian quality = 0.98\n             ---&amp;gt; KS-Test Ok\n\n --------------------------------------------------------\n             Bennett Acceptance Ratio     \n --------------------------------------------------------\n  Running Nelder-Mead Simplex algorithm... \n\r  Bootstrap (Std Err): iteration 1/100\r  Bootstrap (Std Err): iteration 2/100\r  Bootstrap (Std Err): iteration 3/100\r  Bootstrap (Std Err): iteration 4/100\r  Bootstrap (Std Err): iteration 5/100\r  Bootstrap (Std Err): iteration 6/100\r  Bootstrap (Std Err): iteration 7/100\r  Bootstrap (Std Err): iteration 8/100\r  Bootstrap (Std Err): iteration 9/100\r  Bootstrap (Std Err): iteration 10/100\r  Bootstrap (Std Err): iteration 11/100\r  Bootstrap (Std Err): iteration 12/100\r  Bootstrap (Std Err): iteration 13/100\r  Bootstrap (Std Err): iteration 14/100\r  Bootstrap (Std Err): iteration 15/100\r  Bootstrap (Std Err): iteration 16/100\r  Bootstrap (Std Err): iteration 17/100\r  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Bootstrap (Std Err): iteration 71/100\r  Bootstrap (Std Err): iteration 72/100\r  Bootstrap (Std Err): iteration 73/100\r  Bootstrap (Std Err): iteration 74/100\r  Bootstrap (Std Err): iteration 75/100\r  Bootstrap (Std Err): iteration 76/100\r  Bootstrap (Std Err): iteration 77/100\r  Bootstrap (Std Err): iteration 78/100\r  Bootstrap (Std Err): iteration 79/100\r  Bootstrap (Std Err): iteration 80/100\r  Bootstrap (Std Err): iteration 81/100\r  Bootstrap (Std Err): iteration 82/100\r  Bootstrap (Std Err): iteration 83/100\r  Bootstrap (Std Err): iteration 84/100\r  Bootstrap (Std Err): iteration 85/100\r  Bootstrap (Std Err): iteration 86/100\r  Bootstrap (Std Err): iteration 87/100\r  Bootstrap (Std Err): iteration 88/100\r  Bootstrap (Std Err): iteration 89/100\r  Bootstrap (Std Err): iteration 90/100\r  Bootstrap (Std Err): iteration 91/100\r  Bootstrap (Std Err): iteration 92/100\r  Bootstrap (Std Err): iteration 93/100\r  Bootstrap (Std Err): iteration 94/100\r  Bootstrap (Std Err): iteration 95/100\r  Bootstrap (Std Err): iteration 96/100\r  Bootstrap (Std Err): iteration 97/100\r  Bootstrap (Std Err): iteration 98/100\r  Bootstrap (Std Err): iteration 99/100\r  Bootstrap (Std Err): iteration 100/100\n  JARZ_Gauss: dG Forward =    10.19 kJ/mol\n  JARZ_Gauss: dG Reverse =    20.07 kJ/mol\n  JARZ_Gauss: dG Mean    =    15.13 kJ/mol\n  JARZ_Gauss: Std Err (analytical) Forward =     0.62 kJ/mol\n  JARZ_Gauss: Std Err (analytical) Reverse =     2.25 kJ/mol\n  JARZ_Gauss: Std Err Forward (bootstrap) =     0.57 kJ/mol\n  JARZ_Gauss: Std Err Reverse (bootstrap) =     2.27 kJ/mol\n ========================================================\n\n   Plotting histograms......\n\n   ......done...........\n\n   Execution time = 00:00:10\n\n\nINFO     /tmp/biobb/unitests_107/pmxanalyse/pmxanalyse_log.out:file_utils.py:391 Removed: [&amp;#x27;/tmp/biobb/unitests_107/pmxanalyse/ffa3cdd6-8fde-4b3c-aeb3-aca0c37cc2a0&amp;#x27;, &amp;#x27;47f0034b-bd1c-4947-ba3f-f7816295481a&amp;#x27;, &amp;#x27;0c20c257-fb7e-434e-8137-afac0dfbfcf5&amp;#x27;]\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_107\n&#34;}], &#34;biobb_pmx/test/unitests/test_pmx/test_pmxatom_mapping.py::TestPmxatom_mapping::test_pmxatom_mapping&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_pmx/test/unitests/test_pmx/test_pmxatom_mapping.py::TestPmxatom_mapping::test_pmxatom_mapping&#34;, &#34;duration&#34;: &#34;00:00:04&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_pmx/test/unitests/test_pmx/test_pmxatom_mapping.py::TestPmxatom_mapping::test_pmxatom_mapping&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;00:00:04&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-05-29 14:11:16,908 [MainThread  ] [INFO ]  Executing biobb_pmx.pmxbiobb.pmxatom_mapping Version: 4.2.0\n2024-05-29 14:11:16,909 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/lig1.pdb to /tmp/biobb/unitests_107/pmxatom_mapping/e84a1f3b-7255-48d3-ab76-58aa762c1d53\n2024-05-29 14:11:16,909 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/lig2.pdb to /tmp/biobb/unitests_107/pmxatom_mapping/e84a1f3b-7255-48d3-ab76-58aa762c1d53\n2024-05-29 14:11:16,909 [MainThread  ] [INFO ]  pmx atomMapping -i1 /tmp/biobb/unitests_107/pmxatom_mapping/e84a1f3b-7255-48d3-ab76-58aa762c1d53/lig1.pdb -i2 /tmp/biobb/unitests_107/pmxatom_mapping/e84a1f3b-7255-48d3-ab76-58aa762c1d53/lig2.pdb -o1 /tmp/biobb/unitests_107/pmxatom_mapping/e84a1f3b-7255-48d3-ab76-58aa762c1d53/pairs1.dat -o2 /tmp/biobb/unitests_107/pmxatom_mapping/e84a1f3b-7255-48d3-ab76-58aa762c1d53/pairs2.dat -log /tmp/biobb/unitests_107/pmxatom_mapping/e84a1f3b-7255-48d3-ab76-58aa762c1d53/atom_mapping.log --d 0.05\n\n2024-05-29 14:11:21,367 [MainThread  ] [INFO ]  Exit code 0\n\n2024-05-29 14:11:21,368 [MainThread  ] [INFO ]  atomMapping__log_&amp;gt; Morphable atoms will be identified using the following methods:\natomMapping__log_&amp;gt; Alignment: True\natomMapping__log_&amp;gt; MCS: True\natomMapping__log_&amp;gt; Initializing the main LigandsAtomMapping object\natomMapping__log_&amp;gt; The topology matching approach will be used (MCS)\natomMapping__log_&amp;gt; fmcs module: Copyright (c) 2012 Andrew Dalke Scientific AB\natomMapping__log_&amp;gt; MCS: trying to run an MCS using all atoms: modified molecules, match elements...\natomMapping__log_&amp;gt; MCS searching...\natomMapping__log_&amp;gt; Found 4 MCSs in total (mol1: 2, mol2: 2), each with 22 atoms and 23 bonds\natomMapping__log_&amp;gt; Chirality check.\natomMapping__log_&amp;gt; Avoiding breaking rings.\natomMapping__log_&amp;gt; Final MCS that survived after pruning: 33 atoms\natomMapping__log_&amp;gt; MCS: all atoms, modified molecules, size of mapping: 33\natomMapping__log_&amp;gt; MCS: trying to run an MCS using all atoms: unmodified molecules, match elements...\natomMapping__log_&amp;gt; MCS searching...\natomMapping__log_&amp;gt; Found 4 MCSs in total (mol1: 2, mol2: 2), each with 22 atoms and 23 bonds\natomMapping__log_&amp;gt; Chirality check.\natomMapping__log_&amp;gt; Avoiding breaking rings.\natomMapping__log_&amp;gt; Final MCS that survived after pruning: 33 atoms\natomMapping__log_&amp;gt; MCS: all atoms, unmodified molecules, size of mapping: 33\natomMapping__log_&amp;gt; MCS: trying to run an MCS using rings only...\natomMapping__log_&amp;gt; MCS searching...\natomMapping__log_&amp;gt; Found 576 MCSs in total (mol1: 24, mol2: 24), each with 6 atoms and 6 bonds\natomMapping__log_&amp;gt; Chirality check.\natomMapping__log_&amp;gt; Avoiding breaking rings.\natomMapping__log_&amp;gt; Final MCS that survived after pruning: 7 atoms\natomMapping__log_&amp;gt; MCS: using variant with the mapping size of 33\natomMapping__log_&amp;gt; The alignment approach will be used\natomMapping__log_&amp;gt; Tosco, P., Balle, T. &amp;amp; Shiri, F. Open3DALIGN: an open-source software aimed at unsupervised ligand alignment. J Comput Aided Mol Des 25:777-83 (2011)\natomMapping__log_&amp;gt; Alignment is based on atom logP contributions: S. A. Wildman and G. M. Crippen JCICS _39_ 868-873 (1999)\natomMapping__log_&amp;gt; Alignment: trying to align all atoms...\natomMapping__log_&amp;gt; Avoiding breaking rings.\natomMapping__log_&amp;gt; Alignment: size of mapping: 25\natomMapping__log_&amp;gt; Alignment: trying to align rings only...\natomMapping__log_&amp;gt; Avoiding breaking rings.\natomMapping__log_&amp;gt; Size of mapping: 31\natomMapping__log_&amp;gt; Alignment: using ring only alignment result.\natomMapping__log_&amp;gt; The final result is based on the MCS.\n\natomMapping__log_&amp;gt; Final results:\natomMapping__log_&amp;gt; Atoms considered in mol1: 39\natomMapping__log_&amp;gt; Atoms considered in mol2: 39\natomMapping__log_&amp;gt; Morphable atoms in both molecules: 33 33\natomMapping__log_&amp;gt; Dissimilarity (distance) score: 0.1538\n\n\n2024-05-29 14:11:21,369 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_107/pmxatom_mapping/e84a1f3b-7255-48d3-ab76-58aa762c1d53&amp;#x27;]\nChecking if empty file: /tmp/biobb/unitests_107/pmxatom_mapping/pairs1.dat\nChecking if empty file: /tmp/biobb/unitests_107/pmxatom_mapping/pairs2.dat\nComparing: \n        File_A: /tmp/biobb/unitests_107/pmxatom_mapping/pairs1.dat\n        File_B: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/reference/pmx/ref_pairs1.dat\n        File_A hash: b&amp;#x27;r\\x0f\\xa3\\xb7,\\xd2D\\xcbo&amp;quot;.\\xc5o%\\x1fXD\\xce3\\xaf\\xb6\\xe4:V\\xae\\x04\\x1e\\x90Nd\\xf4\\x87&amp;#x27;\n        File_B hash: b&amp;#x27;r\\x0f\\xa3\\xb7,\\xd2D\\xcbo&amp;quot;.\\xc5o%\\x1fXD\\xce3\\xaf\\xb6\\xe4:V\\xae\\x04\\x1e\\x90Nd\\xf4\\x87&amp;#x27;\nComparing: \n        File_A: /tmp/biobb/unitests_107/pmxatom_mapping/pairs2.dat\n        File_B: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/reference/pmx/ref_pairs2.dat\n        File_A hash: b&amp;#x27;\\xc8|}\\xca\\xb4\\x1c\\x89\\xe3@W\\xd1\\xa7\\xe7\\x06\\xca\\xbb\\xae#M$6Z2\\xba\\xadXj\\x85\\xd1\\xa0\\xa8\\xad&amp;#x27;\n        File_B hash: b&amp;#x27;\\xc8|}\\xca\\xb4\\x1c\\x89\\xe3@W\\xd1\\xa7\\xe7\\x06\\xca\\xbb\\xae#M$6Z2\\xba\\xadXj\\x85\\xd1\\xa0\\xa8\\xad&amp;#x27;\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_107/pmxatom_mapping/pmxatom_mapping_log.out:file_utils.py:391 Executing biobb_pmx.pmxbiobb.pmxatom_mapping Version: 4.2.0\nINFO     /tmp/biobb/unitests_107/pmxatom_mapping/pmxatom_mapping_log.out:file_utils.py:391 Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/lig1.pdb to /tmp/biobb/unitests_107/pmxatom_mapping/e84a1f3b-7255-48d3-ab76-58aa762c1d53\nINFO     /tmp/biobb/unitests_107/pmxatom_mapping/pmxatom_mapping_log.out:file_utils.py:391 Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/lig2.pdb to /tmp/biobb/unitests_107/pmxatom_mapping/e84a1f3b-7255-48d3-ab76-58aa762c1d53\nINFO     /tmp/biobb/unitests_107/pmxatom_mapping/pmxatom_mapping_log.out:cmd_wrapper.py:33 pmx atomMapping -i1 /tmp/biobb/unitests_107/pmxatom_mapping/e84a1f3b-7255-48d3-ab76-58aa762c1d53/lig1.pdb -i2 /tmp/biobb/unitests_107/pmxatom_mapping/e84a1f3b-7255-48d3-ab76-58aa762c1d53/lig2.pdb -o1 /tmp/biobb/unitests_107/pmxatom_mapping/e84a1f3b-7255-48d3-ab76-58aa762c1d53/pairs1.dat -o2 /tmp/biobb/unitests_107/pmxatom_mapping/e84a1f3b-7255-48d3-ab76-58aa762c1d53/pairs2.dat -log /tmp/biobb/unitests_107/pmxatom_mapping/e84a1f3b-7255-48d3-ab76-58aa762c1d53/atom_mapping.log --d 0.05\n\nINFO     /tmp/biobb/unitests_107/pmxatom_mapping/pmxatom_mapping_log.out:cmd_wrapper.py:50 Exit code 0\n\nINFO     /tmp/biobb/unitests_107/pmxatom_mapping/pmxatom_mapping_log.out:cmd_wrapper.py:52 atomMapping__log_&amp;gt; Morphable atoms will be identified using the following methods:\natomMapping__log_&amp;gt; Alignment: True\natomMapping__log_&amp;gt; MCS: True\natomMapping__log_&amp;gt; Initializing the main LigandsAtomMapping object\natomMapping__log_&amp;gt; The topology matching approach will be used (MCS)\natomMapping__log_&amp;gt; fmcs module: Copyright (c) 2012 Andrew Dalke Scientific AB\natomMapping__log_&amp;gt; MCS: trying to run an MCS using all atoms: modified molecules, match elements...\natomMapping__log_&amp;gt; MCS searching...\natomMapping__log_&amp;gt; Found 4 MCSs in total (mol1: 2, mol2: 2), each with 22 atoms and 23 bonds\natomMapping__log_&amp;gt; Chirality check.\natomMapping__log_&amp;gt; Avoiding breaking rings.\natomMapping__log_&amp;gt; Final MCS that survived after pruning: 33 atoms\natomMapping__log_&amp;gt; MCS: all atoms, modified molecules, size of mapping: 33\natomMapping__log_&amp;gt; MCS: trying to run an MCS using all atoms: unmodified molecules, match elements...\natomMapping__log_&amp;gt; MCS searching...\natomMapping__log_&amp;gt; Found 4 MCSs in total (mol1: 2, mol2: 2), each with 22 atoms and 23 bonds\natomMapping__log_&amp;gt; Chirality check.\natomMapping__log_&amp;gt; Avoiding breaking rings.\natomMapping__log_&amp;gt; Final MCS that survived after pruning: 33 atoms\natomMapping__log_&amp;gt; MCS: all atoms, unmodified molecules, size of mapping: 33\natomMapping__log_&amp;gt; MCS: trying to run an MCS using rings only...\natomMapping__log_&amp;gt; MCS searching...\natomMapping__log_&amp;gt; Found 576 MCSs in total (mol1: 24, mol2: 24), each with 6 atoms and 6 bonds\natomMapping__log_&amp;gt; Chirality check.\natomMapping__log_&amp;gt; Avoiding breaking rings.\natomMapping__log_&amp;gt; Final MCS that survived after pruning: 7 atoms\natomMapping__log_&amp;gt; MCS: using variant with the mapping size of 33\natomMapping__log_&amp;gt; The alignment approach will be used\natomMapping__log_&amp;gt; Tosco, P., Balle, T. &amp;amp; Shiri, F. Open3DALIGN: an open-source software aimed at unsupervised ligand alignment. J Comput Aided Mol Des 25:777-83 (2011)\natomMapping__log_&amp;gt; Alignment is based on atom logP contributions: S. A. Wildman and G. M. Crippen JCICS _39_ 868-873 (1999)\natomMapping__log_&amp;gt; Alignment: trying to align all atoms...\natomMapping__log_&amp;gt; Avoiding breaking rings.\natomMapping__log_&amp;gt; Alignment: size of mapping: 25\natomMapping__log_&amp;gt; Alignment: trying to align rings only...\natomMapping__log_&amp;gt; Avoiding breaking rings.\natomMapping__log_&amp;gt; Size of mapping: 31\natomMapping__log_&amp;gt; Alignment: using ring only alignment result.\natomMapping__log_&amp;gt; The final result is based on the MCS.\n\natomMapping__log_&amp;gt; Final results:\natomMapping__log_&amp;gt; Atoms considered in mol1: 39\natomMapping__log_&amp;gt; Atoms considered in mol2: 39\natomMapping__log_&amp;gt; Morphable atoms in both molecules: 33 33\natomMapping__log_&amp;gt; Dissimilarity (distance) score: 0.1538\n\n\nINFO     /tmp/biobb/unitests_107/pmxatom_mapping/pmxatom_mapping_log.out:file_utils.py:391 Removed: [&amp;#x27;/tmp/biobb/unitests_107/pmxatom_mapping/e84a1f3b-7255-48d3-ab76-58aa762c1d53&amp;#x27;]\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_107\n&#34;}], &#34;biobb_pmx/test/unitests/test_pmx/test_pmxcreate_top.py::TestPmxcreate_top::test_pmxcreate_top&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_pmx/test/unitests/test_pmx/test_pmxcreate_top.py::TestPmxcreate_top::test_pmxcreate_top&#34;, &#34;duration&#34;: &#34;41 ms&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_pmx/test/unitests/test_pmx/test_pmxcreate_top.py::TestPmxcreate_top::test_pmxcreate_top&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;41 ms&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-05-29 14:11:21,403 [MainThread  ] [INFO ]  Executing biobb_pmx.pmxbiobb.pmxcreate_top Version: 4.2.0\n2024-05-29 14:11:21,403 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/topo1.itp to /tmp/biobb/unitests_107/pmxcreate_top/563d13db-d1ad-4dd8-9d0d-6d8246d7ab31\n2024-05-29 14:11:21,404 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/topo2.itp to /tmp/biobb/unitests_107/pmxcreate_top/563d13db-d1ad-4dd8-9d0d-6d8246d7ab31\n2024-05-29 14:11:21,404 [MainThread  ] [INFO ]  Running create_top from pmx package...\n\n2024-05-29 14:11:21,404 [MainThread  ] [INFO ]  Creating e2dff702-664d-4947-a4b3-dae709f32670 temporary folder\n2024-05-29 14:11:21,404 [MainThread  ] [INFO ]  Creating topo1.itp itp file in temporary folder\n2024-05-29 14:11:21,404 [MainThread  ] [INFO ]  Creating topo2.itp itp file in temporary folder\n2024-05-29 14:11:21,404 [MainThread  ] [INFO ]  Compressing topology to: /tmp/biobb/unitests_107/pmxcreate_top/topo.zip\n2024-05-29 14:11:21,405 [MainThread  ] [INFO ]  Ignored file amber99sb-star-ildn-mut.ff/forcefield.itp\n2024-05-29 14:11:21,405 [MainThread  ] [INFO ]  Ignored file amber99sb-star-ildn-mut.ff/spce.itp\n2024-05-29 14:11:21,405 [MainThread  ] [INFO ]  Ignored file amber99sb-star-ildn-mut.ff/ions.itp\n2024-05-29 14:11:21,406 [MainThread  ] [INFO ]  Adding:\n2024-05-29 14:11:21,406 [MainThread  ] [INFO ]  [&amp;#x27;topo1.itp&amp;#x27;, &amp;#x27;topo2.itp&amp;#x27;, &amp;#x27;topology.top&amp;#x27;]\n2024-05-29 14:11:21,406 [MainThread  ] [INFO ]  to: /tmp/biobb/unitests_107/pmxcreate_top/topo.zip\n2024-05-29 14:11:21,406 [MainThread  ] [INFO ]  Removed: [&amp;#x27;topo1.itp&amp;#x27;, &amp;#x27;topo2.itp&amp;#x27;, &amp;#x27;topology.top&amp;#x27;]\n2024-05-29 14:11:21,407 [MainThread  ] [INFO ]  Exit code 0\n\n2024-05-29 14:11:21,407 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_107/pmxcreate_top/563d13db-d1ad-4dd8-9d0d-6d8246d7ab31&amp;#x27;]\nChecking if empty file: /tmp/biobb/unitests_107/pmxcreate_top/topo.zip\nThis is a ZIP comparison!\nUnzipping:\nCreating a unique_dir for: /tmp/biobb/unitests_107/pmxcreate_top/topo.zip\nCreating a unique_dir for: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/reference/pmx/ref_hybridTopo.zip\nComparing TOP/ITP:\n     FILE_A: 45423a34-b181-4b33-908a-1323bb59ab21/topo1.itp\n     FILE_B: d34653a0-9682-4bb9-9615-cb9bcfcdf270/topo1.itp\nComparing TOP/ITP:\n     FILE_A: 45423a34-b181-4b33-908a-1323bb59ab21/topo2.itp\n     FILE_B: d34653a0-9682-4bb9-9615-cb9bcfcdf270/topo2.itp\nComparing TOP/ITP:\n     FILE_A: 45423a34-b181-4b33-908a-1323bb59ab21/topology.top\n     FILE_B: d34653a0-9682-4bb9-9615-cb9bcfcdf270/topology.top\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:391 Executing biobb_pmx.pmxbiobb.pmxcreate_top Version: 4.2.0\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:391 Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/topo1.itp to /tmp/biobb/unitests_107/pmxcreate_top/563d13db-d1ad-4dd8-9d0d-6d8246d7ab31\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:391 Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/topo2.itp to /tmp/biobb/unitests_107/pmxcreate_top/563d13db-d1ad-4dd8-9d0d-6d8246d7ab31\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:391 Running create_top from pmx package...\n\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:391 Creating e2dff702-664d-4947-a4b3-dae709f32670 temporary folder\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:391 Creating topo1.itp itp file in temporary folder\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:391 Creating topo2.itp itp file in temporary folder\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:391 Compressing topology to: /tmp/biobb/unitests_107/pmxcreate_top/topo.zip\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:203 Ignored file amber99sb-star-ildn-mut.ff/forcefield.itp\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:203 Ignored file amber99sb-star-ildn-mut.ff/spce.itp\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:203 Ignored file amber99sb-star-ildn-mut.ff/ions.itp\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:148 Adding:\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:149 [&amp;#x27;topo1.itp&amp;#x27;, &amp;#x27;topo2.itp&amp;#x27;, &amp;#x27;topology.top&amp;#x27;]\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:150 to: /tmp/biobb/unitests_107/pmxcreate_top/topo.zip\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:391 Removed: [&amp;#x27;topo1.itp&amp;#x27;, &amp;#x27;topo2.itp&amp;#x27;, &amp;#x27;topology.top&amp;#x27;]\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:391 Exit code 0\n\nINFO     /tmp/biobb/unitests_107/pmxcreate_top/pmxcreate_top_log.out:file_utils.py:391 Removed: [&amp;#x27;/tmp/biobb/unitests_107/pmxcreate_top/563d13db-d1ad-4dd8-9d0d-6d8246d7ab31&amp;#x27;]\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_107\n&#34;}], &#34;biobb_pmx/test/unitests/test_pmx/test_pmxgentop.py::TestPmxgentop::test_pmxgentop&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_pmx/test/unitests/test_pmx/test_pmxgentop.py::TestPmxgentop::test_pmxgentop&#34;, &#34;duration&#34;: &#34;00:00:06&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_pmx/test/unitests/test_pmx/test_pmxgentop.py::TestPmxgentop::test_pmxgentop&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;00:00:06&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-05-29 14:11:21,445 [MainThread  ] [INFO ]  Executing biobb_pmx.pmxbiobb.pmxgentop Version: 4.2.0\n2024-05-29 14:11:21,447 [MainThread  ] [INFO ]  Extracting: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/mut_gmx.top.zip\n2024-05-29 14:11:21,447 [MainThread  ] [INFO ]  to:\n2024-05-29 14:11:21,447 [MainThread  ] [INFO ]  [&amp;#x27;7327fdbf-1a45-403a-a6ca-b4e6138958c4/p2g.top&amp;#x27;, &amp;#x27;7327fdbf-1a45-403a-a6ca-b4e6138958c4/p2g_Ion.itp&amp;#x27;, &amp;#x27;7327fdbf-1a45-403a-a6ca-b4e6138958c4/p2g_Protein_chain_A.itp&amp;#x27;, &amp;#x27;7327fdbf-1a45-403a-a6ca-b4e6138958c4/posre_Ion.itp&amp;#x27;, &amp;#x27;7327fdbf-1a45-403a-a6ca-b4e6138958c4/posre_Protein_chain_A.itp&amp;#x27;]\n2024-05-29 14:11:21,447 [MainThread  ] [INFO ]  Unzipping: \n2024-05-29 14:11:21,447 [MainThread  ] [INFO ]  /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/mut_gmx.top.zip\n2024-05-29 14:11:21,447 [MainThread  ] [INFO ]  To: \n2024-05-29 14:11:21,447 [MainThread  ] [INFO ]  7327fdbf-1a45-403a-a6ca-b4e6138958c4/p2g.top\n2024-05-29 14:11:21,448 [MainThread  ] [INFO ]  7327fdbf-1a45-403a-a6ca-b4e6138958c4/p2g_Ion.itp\n2024-05-29 14:11:21,448 [MainThread  ] [INFO ]  7327fdbf-1a45-403a-a6ca-b4e6138958c4/p2g_Protein_chain_A.itp\n2024-05-29 14:11:21,448 [MainThread  ] [INFO ]  7327fdbf-1a45-403a-a6ca-b4e6138958c4/posre_Ion.itp\n2024-05-29 14:11:21,448 [MainThread  ] [INFO ]  7327fdbf-1a45-403a-a6ca-b4e6138958c4/posre_Protein_chain_A.itp\n2024-05-29 14:11:21,448 [MainThread  ] [INFO ]  unique_dir_output_file: 2d13cad9-dcca-4572-b1f9-fa765d1318ed/pmxgentop_p2g.top\n2024-05-29 14:11:21,448 [MainThread  ] [INFO ]  pmx gentop -o 2d13cad9-dcca-4572-b1f9-fa765d1318ed/pmxgentop_p2g.top -ff amber99sb-star-ildn-mut -p 7327fdbf-1a45-403a-a6ca-b4e6138958c4/p2g.top\n\n2024-05-29 14:11:26,850 [MainThread  ] [INFO ]  Exit code 0\n\n2024-05-29 14:11:26,851 [MainThread  ] [INFO ]  \nlog_&amp;gt; Reading input top file &amp;quot;7327fdbf-1a45-403a-a6ca-b4e6138958c4/p2g.top&amp;quot;\nlog_&amp;gt; Making bonds for state B -&amp;gt; 0 bonds with perturbed atoms\nlog_&amp;gt; Making angles for state B -&amp;gt; 0 angles with perturbed atoms\nlog_&amp;gt; Making dihedrals for state B -&amp;gt; 0 dihedrals with perturbed atoms\nlog_&amp;gt; Removed 0 fake dihedrals\nlog_&amp;gt; Total charge of state A = 0\nlog_&amp;gt; Total charge of state B = 0\n\nlog_&amp;gt; Reading input itp file &amp;quot;p2g_Protein_chain_A.itp&amp;quot;&amp;quot;\nlog_&amp;gt; Scanning database for I2A \nlog_&amp;gt; Hybrid Residue -&amp;gt; 10 | I2A \nlog_&amp;gt; Making bonds for state B -&amp;gt; 22 bonds with perturbed atoms\nlog_&amp;gt; Making angles for state B -&amp;gt; 49 angles with perturbed atoms\nlog_&amp;gt; Making dihedrals for state B -&amp;gt; 57 dihedrals with perturbed atoms\nlog_&amp;gt; Removed 12 fake dihedrals\nlog_&amp;gt; Total charge of state A = 10\nlog_&amp;gt; Total charge of state B = 10\n\nlog_&amp;gt; Reading input itp file &amp;quot;p2g_Ion.itp&amp;quot;&amp;quot;\nlog_&amp;gt; Making bonds for state B -&amp;gt; 0 bonds with perturbed atoms\nlog_&amp;gt; Making angles for state B -&amp;gt; 0 angles with perturbed atoms\nlog_&amp;gt; Making dihedrals for state B -&amp;gt; 0 dihedrals with perturbed atoms\nlog_&amp;gt; Removed 0 fake dihedrals\nlog_&amp;gt; Total charge of state A = -10\nlog_&amp;gt; Total charge of state B = -10\n\nlog_&amp;gt; Writing itp file &amp;quot;/tmp/biobb/unitests_107/pmxgentop/2d13cad9-dcca-4572-b1f9-fa765d1318ed/pmx_p2g_Protein_chain_A.itp&amp;quot;&amp;quot;\n\nlog_&amp;gt; Writing itp file &amp;quot;/tmp/biobb/unitests_107/pmxgentop/2d13cad9-dcca-4572-b1f9-fa765d1318ed/pmx_p2g_Ion.itp&amp;quot;&amp;quot;\n\nlog_&amp;gt; Writing topology file &amp;quot;2d13cad9-dcca-4572-b1f9-fa765d1318ed/pmxgentop_p2g.top&amp;quot;&amp;quot;\n\nb-states filled...........\n\n\n2024-05-29 14:11:26,852 [MainThread  ] [INFO ]  Check if 2d13cad9-dcca-4572-b1f9-fa765d1318ed/p2g_Protein_chain_A.itp exists\n2024-05-29 14:11:26,853 [MainThread  ] [INFO ]  Copying 7327fdbf-1a45-403a-a6ca-b4e6138958c4/p2g_Protein_chain_A.itp to: 2d13cad9-dcca-4572-b1f9-fa765d1318ed\n2024-05-29 14:11:26,853 [MainThread  ] [INFO ]  Check if 2d13cad9-dcca-4572-b1f9-fa765d1318ed/p2g_Ion.itp exists\n2024-05-29 14:11:26,853 [MainThread  ] [INFO ]  Copying 7327fdbf-1a45-403a-a6ca-b4e6138958c4/p2g_Ion.itp to: 2d13cad9-dcca-4572-b1f9-fa765d1318ed\n2024-05-29 14:11:26,853 [MainThread  ] [INFO ]  Check if 2d13cad9-dcca-4572-b1f9-fa765d1318ed/p2g.top exists\n2024-05-29 14:11:26,853 [MainThread  ] [INFO ]  Copying 7327fdbf-1a45-403a-a6ca-b4e6138958c4/p2g.top to: 2d13cad9-dcca-4572-b1f9-fa765d1318ed\n2024-05-29 14:11:26,853 [MainThread  ] [INFO ]  Check if 2d13cad9-dcca-4572-b1f9-fa765d1318ed/posre_Protein_chain_A.itp exists\n2024-05-29 14:11:26,854 [MainThread  ] [INFO ]  Copying 7327fdbf-1a45-403a-a6ca-b4e6138958c4/posre_Protein_chain_A.itp to: 2d13cad9-dcca-4572-b1f9-fa765d1318ed\n2024-05-29 14:11:26,854 [MainThread  ] [INFO ]  Check if 2d13cad9-dcca-4572-b1f9-fa765d1318ed/posre_Ion.itp exists\n2024-05-29 14:11:26,854 [MainThread  ] [INFO ]  Copying 7327fdbf-1a45-403a-a6ca-b4e6138958c4/posre_Ion.itp to: 2d13cad9-dcca-4572-b1f9-fa765d1318ed\n2024-05-29 14:11:26,854 [MainThread  ] [INFO ]  Compressing topology to: /tmp/biobb/unitests_107/pmxgentop/output_topology.zip\n2024-05-29 14:11:26,854 [MainThread  ] [INFO ]  Ignored file 2d13cad9-dcca-4572-b1f9-fa765d1318ed/amber99sb-star-ildn-mut.ff/forcefield.itp\n2024-05-29 14:11:26,863 [MainThread  ] [INFO ]  Ignored file 2d13cad9-dcca-4572-b1f9-fa765d1318ed/amber99sb-star-ildn-mut.ff/spce.itp\n2024-05-29 14:11:26,863 [MainThread  ] [INFO ]  Ignored file 2d13cad9-dcca-4572-b1f9-fa765d1318ed/amber99sb-star-ildn-mut.ff/ions.itp\n2024-05-29 14:11:26,865 [MainThread  ] [INFO ]  Adding:\n2024-05-29 14:11:26,865 [MainThread  ] [INFO ]  [&amp;#x27;2d13cad9-dcca-4572-b1f9-fa765d1318ed/pmx_p2g_Ion.itp&amp;#x27;, &amp;#x27;2d13cad9-dcca-4572-b1f9-fa765d1318ed/pmx_p2g_Protein_chain_A.itp&amp;#x27;, &amp;#x27;2d13cad9-dcca-4572-b1f9-fa765d1318ed/pmxgentop_p2g.top&amp;#x27;, &amp;#x27;2d13cad9-dcca-4572-b1f9-fa765d1318ed/posre_Ion.itp&amp;#x27;, &amp;#x27;2d13cad9-dcca-4572-b1f9-fa765d1318ed/posre_Protein_chain_A.itp&amp;#x27;]\n2024-05-29 14:11:26,865 [MainThread  ] [INFO ]  to: /tmp/biobb/unitests_107/pmxgentop/output_topology.zip\n2024-05-29 14:11:26,911 [MainThread  ] [INFO ]  Removed: [&amp;#x27;2d13cad9-dcca-4572-b1f9-fa765d1318ed/posre_Protein_chain_A.itp&amp;#x27;, &amp;#x27;2d13cad9-dcca-4572-b1f9-fa765d1318ed/pmx_p2g_Protein_chain_A.itp&amp;#x27;, &amp;#x27;2d13cad9-dcca-4572-b1f9-fa765d1318ed/posre_Ion.itp&amp;#x27;, &amp;#x27;2d13cad9-dcca-4572-b1f9-fa765d1318ed/pmx_p2g_Ion.itp&amp;#x27;, &amp;#x27;2d13cad9-dcca-4572-b1f9-fa765d1318ed/pmxgentop_p2g.top&amp;#x27;]\nChecking if empty file: /tmp/biobb/unitests_107/pmxgentop/output_topology.zip\nThis is a ZIP comparison!\nUnzipping:\nCreating a unique_dir for: /tmp/biobb/unitests_107/pmxgentop/output_topology.zip\nCreating a unique_dir for: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/reference/pmx/ref_mut_gmx_hybrid_top.zip\nComparing TOP/ITP:\n     FILE_A: 01a9a201-72e8-4cfc-a993-d43c29d79255/pmx_p2g_Ion.itp\n     FILE_B: 015265ab-42fb-4040-abee-5d0ade325395/pmx_p2g_Ion.itp\nComparing TOP/ITP:\n     FILE_A: 01a9a201-72e8-4cfc-a993-d43c29d79255/pmx_p2g_Protein_chain_A.itp\n     FILE_B: 015265ab-42fb-4040-abee-5d0ade325395/pmx_p2g_Protein_chain_A.itp\nComparing TOP/ITP:\n     FILE_A: 01a9a201-72e8-4cfc-a993-d43c29d79255/pmxgentop_p2g.top\n     FILE_B: 015265ab-42fb-4040-abee-5d0ade325395/pmxgentop_p2g.top\nComparing TOP/ITP:\n     FILE_A: 01a9a201-72e8-4cfc-a993-d43c29d79255/posre_Ion.itp\n     FILE_B: 015265ab-42fb-4040-abee-5d0ade325395/posre_Ion.itp\nComparing TOP/ITP:\n     FILE_A: 01a9a201-72e8-4cfc-a993-d43c29d79255/posre_Protein_chain_A.itp\n     FILE_B: 015265ab-42fb-4040-abee-5d0ade325395/posre_Protein_chain_A.itp\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 Executing biobb_pmx.pmxbiobb.pmxgentop Version: 4.2.0\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:172 Extracting: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/mut_gmx.top.zip\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:173 to:\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:174 [&amp;#x27;7327fdbf-1a45-403a-a6ca-b4e6138958c4/p2g.top&amp;#x27;, &amp;#x27;7327fdbf-1a45-403a-a6ca-b4e6138958c4/p2g_Ion.itp&amp;#x27;, &amp;#x27;7327fdbf-1a45-403a-a6ca-b4e6138958c4/p2g_Protein_chain_A.itp&amp;#x27;, &amp;#x27;7327fdbf-1a45-403a-a6ca-b4e6138958c4/posre_Ion.itp&amp;#x27;, &amp;#x27;7327fdbf-1a45-403a-a6ca-b4e6138958c4/posre_Protein_chain_A.itp&amp;#x27;]\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:252 Unzipping: \nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:253 /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/mut_gmx.top.zip\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:254 To: \nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:256 7327fdbf-1a45-403a-a6ca-b4e6138958c4/p2g.top\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:256 7327fdbf-1a45-403a-a6ca-b4e6138958c4/p2g_Ion.itp\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:256 7327fdbf-1a45-403a-a6ca-b4e6138958c4/p2g_Protein_chain_A.itp\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:256 7327fdbf-1a45-403a-a6ca-b4e6138958c4/posre_Ion.itp\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:256 7327fdbf-1a45-403a-a6ca-b4e6138958c4/posre_Protein_chain_A.itp\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 unique_dir_output_file: 2d13cad9-dcca-4572-b1f9-fa765d1318ed/pmxgentop_p2g.top\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:cmd_wrapper.py:33 pmx gentop -o 2d13cad9-dcca-4572-b1f9-fa765d1318ed/pmxgentop_p2g.top -ff amber99sb-star-ildn-mut -p 7327fdbf-1a45-403a-a6ca-b4e6138958c4/p2g.top\n\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:cmd_wrapper.py:50 Exit code 0\n\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:cmd_wrapper.py:52 \nlog_&amp;gt; Reading input top file &amp;quot;7327fdbf-1a45-403a-a6ca-b4e6138958c4/p2g.top&amp;quot;\nlog_&amp;gt; Making bonds for state B -&amp;gt; 0 bonds with perturbed atoms\nlog_&amp;gt; Making angles for state B -&amp;gt; 0 angles with perturbed atoms\nlog_&amp;gt; Making dihedrals for state B -&amp;gt; 0 dihedrals with perturbed atoms\nlog_&amp;gt; Removed 0 fake dihedrals\nlog_&amp;gt; Total charge of state A = 0\nlog_&amp;gt; Total charge of state B = 0\n\nlog_&amp;gt; Reading input itp file &amp;quot;p2g_Protein_chain_A.itp&amp;quot;&amp;quot;\nlog_&amp;gt; Scanning database for I2A \nlog_&amp;gt; Hybrid Residue -&amp;gt; 10 | I2A \nlog_&amp;gt; Making bonds for state B -&amp;gt; 22 bonds with perturbed atoms\nlog_&amp;gt; Making angles for state B -&amp;gt; 49 angles with perturbed atoms\nlog_&amp;gt; Making dihedrals for state B -&amp;gt; 57 dihedrals with perturbed atoms\nlog_&amp;gt; Removed 12 fake dihedrals\nlog_&amp;gt; Total charge of state A = 10\nlog_&amp;gt; Total charge of state B = 10\n\nlog_&amp;gt; Reading input itp file &amp;quot;p2g_Ion.itp&amp;quot;&amp;quot;\nlog_&amp;gt; Making bonds for state B -&amp;gt; 0 bonds with perturbed atoms\nlog_&amp;gt; Making angles for state B -&amp;gt; 0 angles with perturbed atoms\nlog_&amp;gt; Making dihedrals for state B -&amp;gt; 0 dihedrals with perturbed atoms\nlog_&amp;gt; Removed 0 fake dihedrals\nlog_&amp;gt; Total charge of state A = -10\nlog_&amp;gt; Total charge of state B = -10\n\nlog_&amp;gt; Writing itp file &amp;quot;/tmp/biobb/unitests_107/pmxgentop/2d13cad9-dcca-4572-b1f9-fa765d1318ed/pmx_p2g_Protein_chain_A.itp&amp;quot;&amp;quot;\n\nlog_&amp;gt; Writing itp file &amp;quot;/tmp/biobb/unitests_107/pmxgentop/2d13cad9-dcca-4572-b1f9-fa765d1318ed/pmx_p2g_Ion.itp&amp;quot;&amp;quot;\n\nlog_&amp;gt; Writing topology file &amp;quot;2d13cad9-dcca-4572-b1f9-fa765d1318ed/pmxgentop_p2g.top&amp;quot;&amp;quot;\n\nb-states filled...........\n\n\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 Check if 2d13cad9-dcca-4572-b1f9-fa765d1318ed/p2g_Protein_chain_A.itp exists\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 Copying 7327fdbf-1a45-403a-a6ca-b4e6138958c4/p2g_Protein_chain_A.itp to: 2d13cad9-dcca-4572-b1f9-fa765d1318ed\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 Check if 2d13cad9-dcca-4572-b1f9-fa765d1318ed/p2g_Ion.itp exists\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 Copying 7327fdbf-1a45-403a-a6ca-b4e6138958c4/p2g_Ion.itp to: 2d13cad9-dcca-4572-b1f9-fa765d1318ed\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 Check if 2d13cad9-dcca-4572-b1f9-fa765d1318ed/p2g.top exists\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 Copying 7327fdbf-1a45-403a-a6ca-b4e6138958c4/p2g.top to: 2d13cad9-dcca-4572-b1f9-fa765d1318ed\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 Check if 2d13cad9-dcca-4572-b1f9-fa765d1318ed/posre_Protein_chain_A.itp exists\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 Copying 7327fdbf-1a45-403a-a6ca-b4e6138958c4/posre_Protein_chain_A.itp to: 2d13cad9-dcca-4572-b1f9-fa765d1318ed\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 Check if 2d13cad9-dcca-4572-b1f9-fa765d1318ed/posre_Ion.itp exists\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 Copying 7327fdbf-1a45-403a-a6ca-b4e6138958c4/posre_Ion.itp to: 2d13cad9-dcca-4572-b1f9-fa765d1318ed\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 Compressing topology to: /tmp/biobb/unitests_107/pmxgentop/output_topology.zip\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:203 Ignored file 2d13cad9-dcca-4572-b1f9-fa765d1318ed/amber99sb-star-ildn-mut.ff/forcefield.itp\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:203 Ignored file 2d13cad9-dcca-4572-b1f9-fa765d1318ed/amber99sb-star-ildn-mut.ff/spce.itp\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:203 Ignored file 2d13cad9-dcca-4572-b1f9-fa765d1318ed/amber99sb-star-ildn-mut.ff/ions.itp\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:148 Adding:\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:149 [&amp;#x27;2d13cad9-dcca-4572-b1f9-fa765d1318ed/pmx_p2g_Ion.itp&amp;#x27;, &amp;#x27;2d13cad9-dcca-4572-b1f9-fa765d1318ed/pmx_p2g_Protein_chain_A.itp&amp;#x27;, &amp;#x27;2d13cad9-dcca-4572-b1f9-fa765d1318ed/pmxgentop_p2g.top&amp;#x27;, &amp;#x27;2d13cad9-dcca-4572-b1f9-fa765d1318ed/posre_Ion.itp&amp;#x27;, &amp;#x27;2d13cad9-dcca-4572-b1f9-fa765d1318ed/posre_Protein_chain_A.itp&amp;#x27;]\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:150 to: /tmp/biobb/unitests_107/pmxgentop/output_topology.zip\nINFO     /tmp/biobb/unitests_107/pmxgentop/pmxgentop_log.out:file_utils.py:391 Removed: [&amp;#x27;2d13cad9-dcca-4572-b1f9-fa765d1318ed/posre_Protein_chain_A.itp&amp;#x27;, &amp;#x27;2d13cad9-dcca-4572-b1f9-fa765d1318ed/pmx_p2g_Protein_chain_A.itp&amp;#x27;, &amp;#x27;2d13cad9-dcca-4572-b1f9-fa765d1318ed/posre_Ion.itp&amp;#x27;, &amp;#x27;2d13cad9-dcca-4572-b1f9-fa765d1318ed/pmx_p2g_Ion.itp&amp;#x27;, &amp;#x27;2d13cad9-dcca-4572-b1f9-fa765d1318ed/pmxgentop_p2g.top&amp;#x27;]\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_107\n&#34;}], &#34;biobb_pmx/test/unitests/test_pmx/test_pmxligand_hybrid.py::TestPmxligand_hybrid::test_pmxligand_hybrid&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_pmx/test/unitests/test_pmx/test_pmxligand_hybrid.py::TestPmxligand_hybrid::test_pmxligand_hybrid&#34;, &#34;duration&#34;: &#34;00:00:02&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_pmx/test/unitests/test_pmx/test_pmxligand_hybrid.py::TestPmxligand_hybrid::test_pmxligand_hybrid&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;00:00:02&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-05-29 14:11:27,101 [MainThread  ] [INFO ]  Executing biobb_pmx.pmxbiobb.pmxligand_hybrid Version: 4.2.0\n2024-05-29 14:11:27,101 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/lig1.pdb to /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850\n2024-05-29 14:11:27,101 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/lig2.pdb to /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850\n2024-05-29 14:11:27,102 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/topoLig1.itp to /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850\n2024-05-29 14:11:27,102 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/topoLig2.itp to /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850\n2024-05-29 14:11:27,102 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/myPairs1.dat to /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850\n2024-05-29 14:11:27,102 [MainThread  ] [INFO ]  pmx ligandHybrid -i1 /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/lig1.pdb -i2 /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/lig2.pdb -itp1 /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/topoLig1.itp -itp2 /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/topoLig2.itp -pairs /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/myPairs1.dat -oA /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/hybridStruct1.pdb -oB /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/hybridStruct2.pdb -oitp /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/hybridTopo.itp -offitp /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/hybridAtomTypes.itp -log /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/ligand_hybrid.log --fit --d 0.05\n\n2024-05-29 14:11:28,624 [MainThread  ] [INFO ]  Exit code 0\n\n2024-05-29 14:11:28,625 [MainThread  ] [INFO ]  ligandHybridTop__log_&amp;gt; Reading ligand 1 from: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/lig1.pdb&amp;quot;\nligandHybridTop__log_&amp;gt; Reading ligand 2 from: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/lig2.pdb&amp;quot;\nligandHybridTop__log_&amp;gt; Reading topology 1 from: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/topoLig1.itp&amp;quot;\nligandHybridTop__log_&amp;gt; Reading topology 2 from: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/topoLig2.itp&amp;quot;\nligandHybridTop__log_&amp;gt; Reading file with atom pairs: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/myPairs1.dat&amp;quot;\nligandHybridTop__log_&amp;gt; Assigning forcefield parameters....\nligandHybridTop__log_&amp;gt; Superimposing mol2 on mol1\nligandHybridTop__log_&amp;gt; Superimposing mol1 on mol2\nligandHybridTop__log_&amp;gt; Initializing the main object for LigandHybridTopology\nligandHybridTop__log_&amp;gt; Starting hybrid topology generation\nligandHybridTop__log_&amp;gt; Making atom pairs.....\nligandHybridTop__log_&amp;gt; Identifying dummies.....\nligandHybridTop__log_&amp;gt; Generated 33 atom-atom pairs\nligandHybridTop__log_&amp;gt; Dummies in state A: 6\nligandHybridTop__log_&amp;gt; Dummies in state B: 6\nligandHybridTop__log_&amp;gt; Making B-states....\nligandHybridTop__log_&amp;gt; Atom....:    2            c3 |   0.14 |  12.01 -&amp;gt;           c3 |   0.14 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   27            h1 |   0.05 |   1.01 -&amp;gt;           h1 |   0.05 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   28            h1 |   0.05 |   1.01 -&amp;gt;           h1 |   0.05 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:    1            c3 |  -0.11 |  12.01 -&amp;gt;           c3 |  -0.11 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   24            hc |   0.05 |   1.01 -&amp;gt;           hc |   0.05 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   25            hc |   0.05 |   1.01 -&amp;gt;           hc |   0.05 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   26            hc |   0.05 |   1.01 -&amp;gt;           hc |   0.05 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:    3            os |  -0.44 |  16.00 -&amp;gt;           os |  -0.44 |  16.00\nligandHybridTop__log_&amp;gt; Atom....:    4            ca |   0.74 |  12.01 -&amp;gt;           ca |   0.74 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:    5            nb |  -0.83 |  14.01 -&amp;gt;           nb |  -0.83 |  14.01\nligandHybridTop__log_&amp;gt; Atom....:    6            ca |   0.63 |  12.01 -&amp;gt;           ca |   0.62 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:    7            ca |  -0.39 |  12.01 -&amp;gt;           ca |  -0.39 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   29            ha |   0.18 |   1.01 -&amp;gt;           ha |   0.18 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:    8            ca |   0.31 |  12.01 -&amp;gt;           ca |   0.31 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   10            ca |  -0.28 |  12.01 -&amp;gt;           ca |  -0.28 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   11            cg |   0.27 |  12.01 -&amp;gt;           cg |   0.27 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   12            n1 |  -0.39 |  14.01 -&amp;gt;           n1 |  -0.39 |  14.01\nligandHybridTop__log_&amp;gt; Atom....:    9            nv |  -0.86 |  14.01 -&amp;gt;           nv |  -0.86 |  14.01\nligandHybridTop__log_&amp;gt; Atom....:   13            ns |  -0.55 |  14.01 -&amp;gt;           ns |  -0.55 |  14.01\nligandHybridTop__log_&amp;gt; Atom....:   14             c |   0.68 |  12.01 -&amp;gt;            c |   0.67 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   15             o |  -0.58 |  16.00 -&amp;gt;            o |  -0.58 |  16.00\nligandHybridTop__log_&amp;gt; Atom....:   16            c3 |  -0.11 |  12.01 -&amp;gt;           c3 |  -0.11 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   33            hc |   0.09 |   1.01 -&amp;gt;           hc |   0.09 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   34            hc |   0.09 |   1.01 -&amp;gt;           hc |   0.09 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   17            ca |  -0.10 |  12.01 -&amp;gt;           ca |  -0.09 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   18            ca |   0.03 |  12.01 -&amp;gt;           ca |  -0.11 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   20            ca |  -0.12 |  12.01 -&amp;gt;           ca |   0.02 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   21            ca |  -0.11 |  12.01 -&amp;gt;           ca |  -0.12 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   36            ha |   0.14 |   1.01 -&amp;gt;           ha |   0.15 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   22            ca |  -0.12 |  12.01 -&amp;gt;           ca |  -0.12 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   37            ha |   0.14 |   1.01 -&amp;gt;           ha |   0.14 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   23            ca |  -0.12 |  12.01 -&amp;gt;           ca |  -0.13 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   38            ha |   0.14 |   1.01 -&amp;gt;           ha |   0.14 |   1.01\nligandHybridTop__log_&amp;gt; Constructing dummies....\nligandHybridTop__log_&amp;gt; Dummies in stateA: \nligandHybridTop__log_&amp;gt; Dummy...:   40        DUM_cl |   0.00 |  35.45 -&amp;gt;           cl |  -0.12 |  35.45\nligandHybridTop__log_&amp;gt; Dummy...:   41        DUM_hn |   0.00 |   1.01 -&amp;gt;           hn |   0.44 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   42        DUM_hn |   0.00 |   1.01 -&amp;gt;           hn |   0.44 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   43        DUM_hn |   0.00 |   1.01 -&amp;gt;           hn |   0.34 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   44        DUM_ha |   0.00 |   1.01 -&amp;gt;           ha |   0.16 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   45        DUM_DU |   0.00 |   0.00 -&amp;gt;           DU |   0.04 |   0.00\nligandHybridTop__log_&amp;gt; Dummies in stateB: \nligandHybridTop__log_&amp;gt; Dummy...:   19            cl |  -0.11 |  35.45 -&amp;gt;       DUM_cl |   0.00 |  35.45\nligandHybridTop__log_&amp;gt; Dummy...:   30            hn |   0.44 |   1.01 -&amp;gt;       DUM_hn |   0.00 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   31            hn |   0.44 |   1.01 -&amp;gt;       DUM_hn |   0.00 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   32            hn |   0.34 |   1.01 -&amp;gt;       DUM_hn |   0.00 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   35            ha |   0.15 |   1.01 -&amp;gt;       DUM_ha |   0.00 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   39            DU |   0.04 |   0.00 -&amp;gt;       DUM_DU |   0.00 |   0.00\nligandHybridTop__log_&amp;gt; Construct bonds....\nligandHybridTop__log_&amp;gt; Construct angles....\nligandHybridTop__log_&amp;gt; Construct dihedrals....\nligandHybridTop__log_&amp;gt; Construct vsites2....\nligandHybridTop__log_&amp;gt; Construct vsites3....\nligandHybridTop__log_&amp;gt; Construct exclusions....\nligandHybridTop__log_&amp;gt; Construct pairs (1-4 interactions)....\nligandHybridTop__log_&amp;gt; Assembling new itp....\nligandHybridTop__log_&amp;gt; Writing new itp file: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/hybridTopo.itp&amp;quot;\nligandHybridTop__log_&amp;gt; Writing dummy forcefield file: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/hybridAtomTypes.itp&amp;quot;\n\n2024-05-29 14:11:28,626 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850&amp;#x27;]\nChecking if empty file: /tmp/biobb/unitests_107/pmxligand_hybrid/hybridStruct1.pdb\nChecking if empty file: /tmp/biobb/unitests_107/pmxligand_hybrid/hybridStruct2.pdb\nChecking if empty file: /tmp/biobb/unitests_107/pmxligand_hybrid/hybridTopo.itp\nChecking if empty file: /tmp/biobb/unitests_107/pmxligand_hybrid/hybridAtomTypes.itp\nChecking RMSD between:\n     PDB_A: /tmp/biobb/unitests_107/pmxligand_hybrid/hybridStruct1.pdb\n     PDB_B: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/reference/pmx/ref_hybridStructure1.pdb\n     Ignoring HETAMT in RMSD\n     Ignoring Hydrogen atoms in RMSD\n     Atoms ALIGNED in PDB_A: 26\n     Atoms ALIGNED in PDB_B: 26\n     RMS: 3.850114164176677e-15\n     RMS_CUTOFF: 1\nChecking RMSD between:\n     PDB_A: /tmp/biobb/unitests_107/pmxligand_hybrid/hybridStruct2.pdb\n     PDB_B: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/reference/pmx/ref_hybridStructure2.pdb\n     Ignoring HETAMT in RMSD\n     Ignoring Hydrogen atoms in RMSD\n     Atoms ALIGNED in PDB_A: 26\n     Atoms ALIGNED in PDB_B: 26\n     RMS: 0.1872943529544109\n     RMS_CUTOFF: 1\nComparing TOP/ITP:\n     FILE_A: /tmp/biobb/unitests_107/pmxligand_hybrid/hybridTopo.itp\n     FILE_B: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/reference/pmx/ref_hybridTopology.itp\nComparing TOP/ITP:\n     FILE_A: /tmp/biobb/unitests_107/pmxligand_hybrid/hybridAtomTypes.itp\n     FILE_B: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/reference/pmx/ref_hybridAtomTypes.itp\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_107/pmxligand_hybrid/pmxligand_hybrid_log.out:file_utils.py:391 Executing biobb_pmx.pmxbiobb.pmxligand_hybrid Version: 4.2.0\nINFO     /tmp/biobb/unitests_107/pmxligand_hybrid/pmxligand_hybrid_log.out:file_utils.py:391 Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/lig1.pdb to /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850\nINFO     /tmp/biobb/unitests_107/pmxligand_hybrid/pmxligand_hybrid_log.out:file_utils.py:391 Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/lig2.pdb to /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850\nINFO     /tmp/biobb/unitests_107/pmxligand_hybrid/pmxligand_hybrid_log.out:file_utils.py:391 Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/topoLig1.itp to /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850\nINFO     /tmp/biobb/unitests_107/pmxligand_hybrid/pmxligand_hybrid_log.out:file_utils.py:391 Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/topoLig2.itp to /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850\nINFO     /tmp/biobb/unitests_107/pmxligand_hybrid/pmxligand_hybrid_log.out:file_utils.py:391 Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/myPairs1.dat to /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850\nINFO     /tmp/biobb/unitests_107/pmxligand_hybrid/pmxligand_hybrid_log.out:cmd_wrapper.py:33 pmx ligandHybrid -i1 /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/lig1.pdb -i2 /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/lig2.pdb -itp1 /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/topoLig1.itp -itp2 /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/topoLig2.itp -pairs /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/myPairs1.dat -oA /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/hybridStruct1.pdb -oB /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/hybridStruct2.pdb -oitp /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/hybridTopo.itp -offitp /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/hybridAtomTypes.itp -log /tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/ligand_hybrid.log --fit --d 0.05\n\nINFO     /tmp/biobb/unitests_107/pmxligand_hybrid/pmxligand_hybrid_log.out:cmd_wrapper.py:50 Exit code 0\n\nINFO     /tmp/biobb/unitests_107/pmxligand_hybrid/pmxligand_hybrid_log.out:cmd_wrapper.py:52 ligandHybridTop__log_&amp;gt; Reading ligand 1 from: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/lig1.pdb&amp;quot;\nligandHybridTop__log_&amp;gt; Reading ligand 2 from: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/lig2.pdb&amp;quot;\nligandHybridTop__log_&amp;gt; Reading topology 1 from: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/topoLig1.itp&amp;quot;\nligandHybridTop__log_&amp;gt; Reading topology 2 from: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/topoLig2.itp&amp;quot;\nligandHybridTop__log_&amp;gt; Reading file with atom pairs: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/myPairs1.dat&amp;quot;\nligandHybridTop__log_&amp;gt; Assigning forcefield parameters....\nligandHybridTop__log_&amp;gt; Superimposing mol2 on mol1\nligandHybridTop__log_&amp;gt; Superimposing mol1 on mol2\nligandHybridTop__log_&amp;gt; Initializing the main object for LigandHybridTopology\nligandHybridTop__log_&amp;gt; Starting hybrid topology generation\nligandHybridTop__log_&amp;gt; Making atom pairs.....\nligandHybridTop__log_&amp;gt; Identifying dummies.....\nligandHybridTop__log_&amp;gt; Generated 33 atom-atom pairs\nligandHybridTop__log_&amp;gt; Dummies in state A: 6\nligandHybridTop__log_&amp;gt; Dummies in state B: 6\nligandHybridTop__log_&amp;gt; Making B-states....\nligandHybridTop__log_&amp;gt; Atom....:    2            c3 |   0.14 |  12.01 -&amp;gt;           c3 |   0.14 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   27            h1 |   0.05 |   1.01 -&amp;gt;           h1 |   0.05 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   28            h1 |   0.05 |   1.01 -&amp;gt;           h1 |   0.05 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:    1            c3 |  -0.11 |  12.01 -&amp;gt;           c3 |  -0.11 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   24            hc |   0.05 |   1.01 -&amp;gt;           hc |   0.05 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   25            hc |   0.05 |   1.01 -&amp;gt;           hc |   0.05 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   26            hc |   0.05 |   1.01 -&amp;gt;           hc |   0.05 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:    3            os |  -0.44 |  16.00 -&amp;gt;           os |  -0.44 |  16.00\nligandHybridTop__log_&amp;gt; Atom....:    4            ca |   0.74 |  12.01 -&amp;gt;           ca |   0.74 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:    5            nb |  -0.83 |  14.01 -&amp;gt;           nb |  -0.83 |  14.01\nligandHybridTop__log_&amp;gt; Atom....:    6            ca |   0.63 |  12.01 -&amp;gt;           ca |   0.62 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:    7            ca |  -0.39 |  12.01 -&amp;gt;           ca |  -0.39 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   29            ha |   0.18 |   1.01 -&amp;gt;           ha |   0.18 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:    8            ca |   0.31 |  12.01 -&amp;gt;           ca |   0.31 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   10            ca |  -0.28 |  12.01 -&amp;gt;           ca |  -0.28 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   11            cg |   0.27 |  12.01 -&amp;gt;           cg |   0.27 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   12            n1 |  -0.39 |  14.01 -&amp;gt;           n1 |  -0.39 |  14.01\nligandHybridTop__log_&amp;gt; Atom....:    9            nv |  -0.86 |  14.01 -&amp;gt;           nv |  -0.86 |  14.01\nligandHybridTop__log_&amp;gt; Atom....:   13            ns |  -0.55 |  14.01 -&amp;gt;           ns |  -0.55 |  14.01\nligandHybridTop__log_&amp;gt; Atom....:   14             c |   0.68 |  12.01 -&amp;gt;            c |   0.67 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   15             o |  -0.58 |  16.00 -&amp;gt;            o |  -0.58 |  16.00\nligandHybridTop__log_&amp;gt; Atom....:   16            c3 |  -0.11 |  12.01 -&amp;gt;           c3 |  -0.11 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   33            hc |   0.09 |   1.01 -&amp;gt;           hc |   0.09 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   34            hc |   0.09 |   1.01 -&amp;gt;           hc |   0.09 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   17            ca |  -0.10 |  12.01 -&amp;gt;           ca |  -0.09 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   18            ca |   0.03 |  12.01 -&amp;gt;           ca |  -0.11 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   20            ca |  -0.12 |  12.01 -&amp;gt;           ca |   0.02 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   21            ca |  -0.11 |  12.01 -&amp;gt;           ca |  -0.12 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   36            ha |   0.14 |   1.01 -&amp;gt;           ha |   0.15 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   22            ca |  -0.12 |  12.01 -&amp;gt;           ca |  -0.12 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   37            ha |   0.14 |   1.01 -&amp;gt;           ha |   0.14 |   1.01\nligandHybridTop__log_&amp;gt; Atom....:   23            ca |  -0.12 |  12.01 -&amp;gt;           ca |  -0.13 |  12.01\nligandHybridTop__log_&amp;gt; Atom....:   38            ha |   0.14 |   1.01 -&amp;gt;           ha |   0.14 |   1.01\nligandHybridTop__log_&amp;gt; Constructing dummies....\nligandHybridTop__log_&amp;gt; Dummies in stateA: \nligandHybridTop__log_&amp;gt; Dummy...:   40        DUM_cl |   0.00 |  35.45 -&amp;gt;           cl |  -0.12 |  35.45\nligandHybridTop__log_&amp;gt; Dummy...:   41        DUM_hn |   0.00 |   1.01 -&amp;gt;           hn |   0.44 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   42        DUM_hn |   0.00 |   1.01 -&amp;gt;           hn |   0.44 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   43        DUM_hn |   0.00 |   1.01 -&amp;gt;           hn |   0.34 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   44        DUM_ha |   0.00 |   1.01 -&amp;gt;           ha |   0.16 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   45        DUM_DU |   0.00 |   0.00 -&amp;gt;           DU |   0.04 |   0.00\nligandHybridTop__log_&amp;gt; Dummies in stateB: \nligandHybridTop__log_&amp;gt; Dummy...:   19            cl |  -0.11 |  35.45 -&amp;gt;       DUM_cl |   0.00 |  35.45\nligandHybridTop__log_&amp;gt; Dummy...:   30            hn |   0.44 |   1.01 -&amp;gt;       DUM_hn |   0.00 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   31            hn |   0.44 |   1.01 -&amp;gt;       DUM_hn |   0.00 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   32            hn |   0.34 |   1.01 -&amp;gt;       DUM_hn |   0.00 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   35            ha |   0.15 |   1.01 -&amp;gt;       DUM_ha |   0.00 |   1.01\nligandHybridTop__log_&amp;gt; Dummy...:   39            DU |   0.04 |   0.00 -&amp;gt;       DUM_DU |   0.00 |   0.00\nligandHybridTop__log_&amp;gt; Construct bonds....\nligandHybridTop__log_&amp;gt; Construct angles....\nligandHybridTop__log_&amp;gt; Construct dihedrals....\nligandHybridTop__log_&amp;gt; Construct vsites2....\nligandHybridTop__log_&amp;gt; Construct vsites3....\nligandHybridTop__log_&amp;gt; Construct exclusions....\nligandHybridTop__log_&amp;gt; Construct pairs (1-4 interactions)....\nligandHybridTop__log_&amp;gt; Assembling new itp....\nligandHybridTop__log_&amp;gt; Writing new itp file: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/hybridTopo.itp&amp;quot;\nligandHybridTop__log_&amp;gt; Writing dummy forcefield file: &amp;quot;/tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850/hybridAtomTypes.itp&amp;quot;\n\nINFO     /tmp/biobb/unitests_107/pmxligand_hybrid/pmxligand_hybrid_log.out:file_utils.py:391 Removed: [&amp;#x27;/tmp/biobb/unitests_107/pmxligand_hybrid/b913e9a1-54f4-49d3-accd-125fd4c44850&amp;#x27;]\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_107\n&#34;}], &#34;biobb_pmx/test/unitests/test_pmx/test_pmxmerge_ff.py::TestPmxmerge_ff::test_pmxmerge_ff&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_pmx/test/unitests/test_pmx/test_pmxmerge_ff.py::TestPmxmerge_ff::test_pmxmerge_ff&#34;, &#34;duration&#34;: &#34;34 ms&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_pmx/test/unitests/test_pmx/test_pmxmerge_ff.py::TestPmxmerge_ff::test_pmxmerge_ff&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;34 ms&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-05-29 14:11:28,673 [MainThread  ] [INFO ]  Executing biobb_pmx.pmxbiobb.pmxmerge_ff Version: 4.2.0\n2024-05-29 14:11:28,674 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/itps_to_merge.zip to /tmp/biobb/unitests_107/pmxmerge_ff/cb95d322-a655-405b-a7b9-ec55261e351a\n2024-05-29 14:11:28,674 [MainThread  ] [INFO ]  Creating 1ab8ce2a-72c2-4745-b3ae-757fe121576d temporary folder\n2024-05-29 14:11:28,675 [MainThread  ] [INFO ]  Extracting: /tmp/biobb/unitests_107/pmxmerge_ff/cb95d322-a655-405b-a7b9-ec55261e351a/itps_to_merge.zip\n2024-05-29 14:11:28,675 [MainThread  ] [INFO ]  to:\n2024-05-29 14:11:28,675 [MainThread  ] [INFO ]  [&amp;#x27;1ab8ce2a-72c2-4745-b3ae-757fe121576d/myHybridAtomTypes.itp&amp;#x27;, &amp;#x27;1ab8ce2a-72c2-4745-b3ae-757fe121576d/lig1ffMOL.itp&amp;#x27;, &amp;#x27;1ab8ce2a-72c2-4745-b3ae-757fe121576d/lig2ffMOL.itp&amp;#x27;]\n2024-05-29 14:11:28,675 [MainThread  ] [INFO ]  Running merge_FF_files from pmx package...\n\n2024-05-29 14:11:28,676 [MainThread  ] [INFO ]  Exit code 0\n\n2024-05-29 14:11:28,676 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_107/pmxmerge_ff/cb95d322-a655-405b-a7b9-ec55261e351a&amp;#x27;]\nChecking if empty file: /tmp/biobb/unitests_107/pmxmerge_ff/hybridTopo.itp\nComparing size of both files:\n     FILE_A: /tmp/biobb/unitests_107/pmxmerge_ff/hybridTopo.itp\n     FILE_B: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/reference/pmx/ref_mergedTopology.itp\n     SIZE_A: 1468 bytes\n     SIZE_B: 1468 bytes\n     TOLERANCE: 1.0%, Low: 1453.32 bytes, High: 1482.68 bytes\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_107/pmxmerge_ff/pmxmerge_ff_log.out:file_utils.py:391 Executing biobb_pmx.pmxbiobb.pmxmerge_ff Version: 4.2.0\nINFO     /tmp/biobb/unitests_107/pmxmerge_ff/pmxmerge_ff_log.out:file_utils.py:391 Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/itps_to_merge.zip to /tmp/biobb/unitests_107/pmxmerge_ff/cb95d322-a655-405b-a7b9-ec55261e351a\nINFO     /tmp/biobb/unitests_107/pmxmerge_ff/pmxmerge_ff_log.out:file_utils.py:391 Creating 1ab8ce2a-72c2-4745-b3ae-757fe121576d temporary folder\nINFO     /tmp/biobb/unitests_107/pmxmerge_ff/pmxmerge_ff_log.out:file_utils.py:172 Extracting: /tmp/biobb/unitests_107/pmxmerge_ff/cb95d322-a655-405b-a7b9-ec55261e351a/itps_to_merge.zip\nINFO     /tmp/biobb/unitests_107/pmxmerge_ff/pmxmerge_ff_log.out:file_utils.py:173 to:\nINFO     /tmp/biobb/unitests_107/pmxmerge_ff/pmxmerge_ff_log.out:file_utils.py:174 [&amp;#x27;1ab8ce2a-72c2-4745-b3ae-757fe121576d/myHybridAtomTypes.itp&amp;#x27;, &amp;#x27;1ab8ce2a-72c2-4745-b3ae-757fe121576d/lig1ffMOL.itp&amp;#x27;, &amp;#x27;1ab8ce2a-72c2-4745-b3ae-757fe121576d/lig2ffMOL.itp&amp;#x27;]\nINFO     /tmp/biobb/unitests_107/pmxmerge_ff/pmxmerge_ff_log.out:file_utils.py:391 Running merge_FF_files from pmx package...\n\nINFO     /tmp/biobb/unitests_107/pmxmerge_ff/pmxmerge_ff_log.out:file_utils.py:391 Exit code 0\n\nINFO     /tmp/biobb/unitests_107/pmxmerge_ff/pmxmerge_ff_log.out:file_utils.py:391 Removed: [&amp;#x27;/tmp/biobb/unitests_107/pmxmerge_ff/cb95d322-a655-405b-a7b9-ec55261e351a&amp;#x27;]\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_107\n&#34;}], &#34;biobb_pmx/test/unitests/test_pmx/test_pmxmutate.py::TestPmxmutate::test_pmxmutate&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_pmx/test/unitests/test_pmx/test_pmxmutate.py::TestPmxmutate::test_pmxmutate&#34;, &#34;duration&#34;: &#34;00:00:05&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_pmx/test/unitests/test_pmx/test_pmxmutate.py::TestPmxmutate::test_pmxmutate&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;00:00:05&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-05-29 14:11:28,706 [MainThread  ] [INFO ]  Executing biobb_pmx.pmxbiobb.pmxmutate Version: 4.2.0\n2024-05-29 14:11:28,709 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/frameA0.pdb to /tmp/biobb/unitests_107/pmxmutate/5b5adb60-76af-4629-9c8f-678d73ca33dc\n2024-05-29 14:11:28,710 [MainThread  ] [INFO ]  pmx mutate -f /tmp/biobb/unitests_107/pmxmutate/5b5adb60-76af-4629-9c8f-678d73ca33dc/frameA0.pdb -o /tmp/biobb/unitests_107/pmxmutate/5b5adb60-76af-4629-9c8f-678d73ca33dc/output_structure.pdb -ff amber99sb-star-ildn-mut --script 99d1349c-afaa-43c0-b835-75bc70050511/mutations.txt\n\n2024-05-29 14:11:31,419 [MainThread  ] [INFO ]  Exit code 0\n\n2024-05-29 14:11:31,420 [MainThread  ] [INFO ]  log_&amp;gt; Residue to mutate: 10 | ILE | A \nlog_&amp;gt; Mutation to apply: I-&amp;gt;A\nlog_&amp;gt; Hybrid residue name: I2A\nlog_&amp;gt; Inserted hybrid residue I2A at position 10 (chain A)\n\nmutations done...........\n\n\n2024-05-29 14:11:31,423 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_107/pmxmutate/5b5adb60-76af-4629-9c8f-678d73ca33dc&amp;#x27;]\nChecking if empty file: /tmp/biobb/unitests_107/pmxmutate/output_structure.pdb\nChecking RMSD between:\n     PDB_A: /tmp/biobb/unitests_107/pmxmutate/output_structure.pdb\n     PDB_B: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/reference/pmx/ref_output_structure.pdb\n     Ignoring HETAMT in RMSD\n     Ignoring Hydrogen atoms in RMSD\n     Atoms ALIGNED in PDB_A: 11092\n     Atoms ALIGNED in PDB_B: 11092\n     RMS: 2.2084949513674e-14\n     RMS_CUTOFF: 1\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_107/pmxmutate/pmxmutate_log.out:file_utils.py:391 Executing biobb_pmx.pmxbiobb.pmxmutate Version: 4.2.0\nINFO     /tmp/biobb/unitests_107/pmxmutate/pmxmutate_log.out:file_utils.py:391 Copy: /home/user/actions-runner/_work/biobb_pmx/biobb_pmx/biobb_pmx/test/data/pmx/frameA0.pdb to /tmp/biobb/unitests_107/pmxmutate/5b5adb60-76af-4629-9c8f-678d73ca33dc\nINFO     /tmp/biobb/unitests_107/pmxmutate/pmxmutate_log.out:cmd_wrapper.py:33 pmx mutate -f /tmp/biobb/unitests_107/pmxmutate/5b5adb60-76af-4629-9c8f-678d73ca33dc/frameA0.pdb -o /tmp/biobb/unitests_107/pmxmutate/5b5adb60-76af-4629-9c8f-678d73ca33dc/output_structure.pdb -ff amber99sb-star-ildn-mut --script 99d1349c-afaa-43c0-b835-75bc70050511/mutations.txt\n\nINFO     /tmp/biobb/unitests_107/pmxmutate/pmxmutate_log.out:cmd_wrapper.py:50 Exit code 0\n\nINFO     /tmp/biobb/unitests_107/pmxmutate/pmxmutate_log.out:cmd_wrapper.py:52 log_&amp;gt; Residue to mutate: 10 | ILE | A \nlog_&amp;gt; Mutation to apply: I-&amp;gt;A\nlog_&amp;gt; Hybrid residue name: I2A\nlog_&amp;gt; Inserted hybrid residue I2A at position 10 (chain A)\n\nmutations done...........\n\n\nINFO     /tmp/biobb/unitests_107/pmxmutate/pmxmutate_log.out:file_utils.py:391 Removed: [&amp;#x27;/tmp/biobb/unitests_107/pmxmutate/5b5adb60-76af-4629-9c8f-678d73ca33dc&amp;#x27;]\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_107\n&#34;}]}, &#34;renderCollapsed&#34;: [&#34;passed&#34;], &#34;initialSort&#34;: &#34;result&#34;, &#34;title&#34;: &#34;report.html&#34;}"></div>
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