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huangj3 created page: ab initio molecular dynamics benchmarking authored by Huang, Jingsong's avatar Huang, Jingsong
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ab-initio-molecular-dynamics-benchmarking.md
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......@@ -1736,54 +1736,42 @@ normal'><o:p>&nbsp;</o:p></p>
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<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>
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<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>
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<td width=79 valign=top style='width:59.15pt;border-top:none;border-left:
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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>
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<td width=79 valign=top style='width:59.2pt;border-top:none;border-left:none;
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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>
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<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;
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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;
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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>
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</tr>
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......@@ -2090,54 +2078,42 @@ normal'><o:p>&nbsp;</o:p></p>
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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>
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<td width=79 valign=top style='width:59.2pt;border-top:none;border-left:none;
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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>
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<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;
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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>
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<td width=79 valign=top style='width:59.2pt;border-top:none;border-left:none;
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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>
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<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;
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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>
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<td width=79 valign=top style='width:59.2pt;border-top:none;border-left:none;
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<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>
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......@@ -2437,63 +2413,49 @@ normal'><o:p>&nbsp;</o:p></p>
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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>
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<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;
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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>
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<td width=79 valign=top style='width:59.2pt;border-top:none;border-left:none;
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<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>
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<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;
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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>
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<td width=79 valign=top style='width:59.2pt;border-top:none;border-left:none;
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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>
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<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;
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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>
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<td width=79 valign=top style='width:59.2pt;border-top:none;border-left:none;
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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>
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<tr style='mso-yfti-irow:17'>
......@@ -2793,63 +2755,49 @@ normal'><o:p>&nbsp;</o:p></p>
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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>
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<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;
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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>
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<td width=79 valign=top style='width:59.2pt;border-top:none;border-left:none;
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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>
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<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;
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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;
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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>
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<td width=79 valign=top style='width:59.2pt;border-top:none;border-left:none;
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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>
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<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;
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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>
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<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>
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