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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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......@@ -250,54 +250,42 @@ normal'><o:p>&nbsp;</o:p></p>
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<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>116.4/<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>119.5<o:p></o:p></p>
normal'>116.4/119.5<o:p></o:p></p>
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<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>61.3/<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>66.5<o:p></o:p></p>
normal'>61.3/66.5<o:p></o:p></p>
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<td width=90 valign=top style='width:67.5pt;border-top:none;border-left:none;
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<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>50.5/<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>53.5<o:p></o:p></p>
normal'>50.5/53.5<o:p></o:p></p>
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<td width=90 valign=top style='width:67.5pt;border-top:none;border-left:none;
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<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>57.9/<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>61.1<o:p></o:p></p>
normal'>57.9/61.1<o:p></o:p></p>
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<td width=90 valign=top style='width:67.5pt;border-top:none;border-left:none;
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<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>57.9/<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>61.1<o:p></o:p></p>
normal'>57.9/61.1<o:p></o:p></p>
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<td width=90 valign=top style='width:67.5pt;border-top:none;border-left:none;
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<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>81.4/<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>84.8<o:p></o:p></p>
normal'>81.4/84.8<o:p></o:p></p>
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</tr>
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......@@ -562,54 +550,42 @@ 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'>113.7/<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>116.6<o:p></o:p></p>
normal'>113.7/116.6<o:p></o:p></p>
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<td width=90 valign=top style='width:67.5pt;border-top:none;border-left:none;
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<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>60.8/<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>64.1<o:p></o:p></p>
normal'>60.8/64.1<o:p></o:p></p>
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<td width=90 valign=top style='width:67.5pt;border-top:none;border-left:none;
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<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>52.8/<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>56.0<o:p></o:p></p>
normal'>52.8/56.0<o:p></o:p></p>
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<td width=90 valign=top style='width:67.5pt;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'>57.6/<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>61.1<o:p></o:p></p>
normal'>57.6/61.1<o:p></o:p></p>
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<td width=90 valign=top style='width:67.5pt;border-top:none;border-left:none;
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<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>58.9/<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>62.1<o:p></o:p></p>
normal'>58.9/62.1<o:p></o:p></p>
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<td width=90 valign=top style='width:67.5pt;border-top:none;border-left:none;
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<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>85.9/<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>97.4<o:p></o:p></p>
normal'>85.9/97.4<o:p></o:p></p>
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......@@ -874,54 +850,42 @@ 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'>110.0/<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>112.8<o:p></o:p></p>
normal'>110.0/112.8<o:p></o:p></p>
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<td width=90 valign=top style='width:67.5pt;border-top:none;border-left:none;
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<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>70.2/<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>73.4<o:p></o:p></p>
normal'>70.2/73.4<o:p></o:p></p>
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<td width=90 valign=top style='width:67.5pt;border-top:none;border-left:none;
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<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>55.7/<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>58.5<o:p></o:p></p>
normal'>55.7/58.5<o:p></o:p></p>
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<td width=90 valign=top style='width:67.5pt;border-top:none;border-left:none;
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<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>53.7/<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>57.1<o:p></o:p></p>
normal'>53.7/57.1<o:p></o:p></p>
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<td width=90 valign=top style='width:67.5pt;border-top:none;border-left:none;
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<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>57.7/<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>60.6<o:p></o:p></p>
normal'>57.7/60.6<o:p></o:p></p>
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<td width=90 valign=top style='width:67.5pt;border-top:none;border-left:none;
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<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>64.3/<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>67.4<o:p></o:p></p>
normal'>64.3/67.4<o:p></o:p></p>
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......@@ -1186,54 +1150,42 @@ 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'>77.0/<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>79.6<o:p></o:p></p>
normal'>77.0/79.6<o:p></o:p></p>
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<td width=90 valign=top style='width:67.5pt;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'>78.0/<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>80.9<o:p></o:p></p>
normal'>78.0/80.9<o:p></o:p></p>
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<td width=90 valign=top style='width:67.5pt;border-top:none;border-left:none;
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<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>69.2/<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>71.7<o:p></o:p></p>
normal'>69.2/71.7<o:p></o:p></p>
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<td width=90 valign=top style='width:67.5pt;border-top:none;border-left:none;
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<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>68.5/<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>71.1<o:p></o:p></p>
normal'>68.5/71.1<o:p></o:p></p>
</td>
<td width=90 valign=top style='width:67.5pt;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'>73.2/<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>75.8<o:p></o:p></p>
normal'>73.2/75.8<o:p></o:p></p>
</td>
<td width=90 valign=top style='width:67.5pt;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'>70.8/<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>73.9<o:p></o:p></p>
normal'>70.8/73.9<o:p></o:p></p>
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</tr>
<tr style='mso-yfti-irow:23'>
......@@ -1519,9 +1471,7 @@ 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'>65.6/<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>76.9<o:p></o:p></p>
normal'>65.6/76.9<o:p></o:p></p>
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<td width=90 valign=top style='width:67.5pt;border-top:none;border-left:none;
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......@@ -1779,9 +1729,7 @@ 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'><span class=SpellE>Hermi</span>-<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>tian<o:p></o:p></p>
normal'><span class=SpellE>Error - non Hermitian</span>-<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;
......@@ -2135,9 +2083,7 @@ 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'><span class=SpellE>Hermi</span>-<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:0in;margin-bottom:.0001pt;line-height:
normal'>tian<o:p></o:p></p>
normal'><span class=SpellE>Error - non Hermitian</span>-<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;
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