ab-initio-molecular-dynamics-benchmarking.md

@@ -1736,54 +1736,42 @@ normal'><o:p>&nbsp;</o:p></p>
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>131.2/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>135.8<o:p></o:p></p>
+  normal'>131.2/135.8<o:p></o:p></p>
   </td>
   <td width=79 valign=top style='width:59.2pt;border-top:none;border-left:none;
   border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>80.1/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>85.5<o:p></o:p></p>
+  normal'>80.1/85.5<o:p></o:p></p>
   </td>
   <td width=79 valign=top style='width:59.15pt;border-top:none;border-left:
   none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>71.9/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>76.7<o:p></o:p></p>
+  normal'>71.9/76.7<o:p></o:p></p>
   </td>
   <td width=79 valign=top style='width:59.2pt;border-top:none;border-left:none;
   border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>74.0/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>78.9<o:p></o:p></p>
+  normal'>74.0/78.9<o:p></o:p></p>
   </td>
   <td width=79 valign=top style='width:59.15pt;border-top:none;border-left:
   none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>91.5/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>96.3<o:p></o:p></p>
+  normal'>91.5/96.3<o:p></o:p></p>
   </td>
   <td width=79 valign=top style='width:59.2pt;border-top:none;border-left:none;
   border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>224.5/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>230.9<o:p></o:p></p>
+  normal'>224.5/230.9<o:p></o:p></p>
   </td>
  </tr>
  <tr style='mso-yfti-irow:5'>
@@ -2090,54 +2078,42 @@ normal'><o:p>&nbsp;</o:p></p>
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>140.7/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>144.0<o:p></o:p></p>
+  normal'>140.7/144.0<o:p></o:p></p>
   </td>
   <td width=79 valign=top style='width:59.2pt;border-top:none;border-left:none;
   border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>89.8/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>93.1<o:p></o:p></p>
+  normal'>89.8/93.1<o:p></o:p></p>
   </td>
   <td width=79 valign=top style='width:59.15pt;border-top:none;border-left:
   none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>79.6/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>82.6<o:p></o:p></p>
+  normal'>79.6/82.6<o:p></o:p></p>
   </td>
   <td width=79 valign=top style='width:59.2pt;border-top:none;border-left:none;
   border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>81.6/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>84.5<o:p></o:p></p>
+  normal'>81.6/84.5<o:p></o:p></p>
   </td>
   <td width=79 valign=top style='width:59.15pt;border-top:none;border-left:
   none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>102.0/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>108.4<o:p></o:p></p>
+  normal'>102.0/108.4<o:p></o:p></p>
   </td>
   <td width=79 valign=top style='width:59.2pt;border-top:none;border-left:none;
   border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>221.9/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>276.7<o:p></o:p></p>
+  normal'>221.9/276.7<o:p></o:p></p>
   </td>
  </tr>
  <tr style='mso-yfti-irow:11'>
@@ -2437,63 +2413,49 @@ normal'><o:p>&nbsp;</o:p></p>
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>130.4/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>132.3<o:p></o:p></p>
+  normal'>130.4/132.3<o:p></o:p></p>
   </td>
   <td width=79 valign=top style='width:59.15pt;border-top:none;border-left:
   none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>56.9/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>146.4<o:p></o:p></p>
+  normal'>56.9/146.4<o:p></o:p></p>
   </td>
   <td width=79 valign=top style='width:59.2pt;border-top:none;border-left:none;
   border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>54.9/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>56.5<o:p></o:p></p>
+  normal'>54.9/56.5<o:p></o:p></p>
   </td>
   <td width=79 valign=top style='width:59.15pt;border-top:none;border-left:
   none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>39.2/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>42.0<o:p></o:p></p>
+  normal'>39.2/42.0<o:p></o:p></p>
   </td>
   <td width=79 valign=top style='width:59.2pt;border-top:none;border-left:none;
   border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>41.8/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>43.4<o:p></o:p></p>
+  normal'>41.8/43.4<o:p></o:p></p>
   </td>
   <td width=79 valign=top style='width:59.15pt;border-top:none;border-left:
   none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>40.5/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>120.2<o:p></o:p></p>
+  normal'>40.5/120.2<o:p></o:p></p>
   </td>
   <td width=79 valign=top style='width:59.2pt;border-top:none;border-left:none;
   border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>48.4/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>123.6<o:p></o:p></p>
+  normal'>48.4/123.6<o:p></o:p></p>
   </td>
  </tr>
  <tr style='mso-yfti-irow:17'>
@@ -2793,63 +2755,49 @@ normal'><o:p>&nbsp;</o:p></p>
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>115.1/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>118.9<o:p></o:p></p>
+  normal'>115.1/118.9<o:p></o:p></p>
   </td>
   <td width=79 valign=top style='width:59.15pt;border-top:none;border-left:
   none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>48.9/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>51.9<o:p></o:p></p>
+  normal'>48.9/51.9<o:p></o:p></p>
   </td>
   <td width=79 valign=top style='width:59.2pt;border-top:none;border-left:none;
   border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>29.6/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>31.5<o:p></o:p></p>
+  normal'>29.6/31.5<o:p></o:p></p>
   </td>
   <td width=79 valign=top style='width:59.15pt;border-top:none;border-left:
   none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>28.0/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>30.5<o:p></o:p></p>
+  normal'>28.0/30.5<o:p></o:p></p>
   </td>
   <td width=79 valign=top style='width:59.2pt;border-top:none;border-left:none;
   border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>24.7/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>26.4<o:p></o:p></p>
+  normal'>24.7/26.4<o:p></o:p></p>
   </td>
   <td width=79 valign=top style='width:59.15pt;border-top:none;border-left:
   none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>25.2/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>28.3<o:p></o:p></p>
+  normal'>25.2/28.3<o:p></o:p></p>
   </td>
   <td width=79 valign=top style='width:59.2pt;border-top:none;border-left:none;
   border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>24.7/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>26.6<o:p></o:p></p>
+  normal'>24.7/26.6<o:p></o:p></p>
   </td>
  </tr>
  <tr style='mso-yfti-irow:23'>
@@ -3170,36 +3118,28 @@ normal'><o:p>&nbsp;</o:p></p>
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>28.5/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>30.8<o:p></o:p></p>
+  normal'>28.5/30.8<o:p></o:p></p>
   </td>
   <td width=79 valign=top style='width:59.2pt;border-top:none;border-left:none;
   border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>25.8/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>28.8<o:p></o:p></p>
+  normal'>25.8/28.8<o:p></o:p></p>
   </td>
   <td width=79 valign=top style='width:59.15pt;border-top:none;border-left:
   none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>25.1/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>28.0<o:p></o:p></p>
+  normal'>25.1/28.0<o:p></o:p></p>
   </td>
   <td width=79 valign=top style='width:59.2pt;border-top:none;border-left:none;
   border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
   mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>25.8/<o:p></o:p></p>
-  <p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
-  normal'>28.7<o:p></o:p></p>
+  normal'>25.8/28.7<o:p></o:p></p>
   </td>
  </tr>
 </table>