<div dir="ltr"><span style="font-family:Arial,Helvetica,sans-serif;font-size:13.142857551574707px">Dear all,</span><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline;font-family:Arial,Helvetica,sans-serif;font-size:13.142857551574707px">
               During the molecular dynamics run, I observed jumps in the conserved quantity whenever i restart the job. </div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline;font-family:Arial,Helvetica,sans-serif;font-size:13.142857551574707px">
<br></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline;font-family:Arial,Helvetica,sans-serif;font-size:13.142857551574707px"><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline">
 18            9.000000         0.003291412       346.448187872       -34.398876828       -34.394891510         3.902900000</div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline">        19            9.500000         0.002977828       313.440816462       -34.398567684       -34.394883067         3.900500000</div>
<div style="margin:0px;padding:0px;border:0px;vertical-align:baseline">        20           10.000000         0.002523418       265.610475339       -34.398112098       -34.394870566         3.893700000</div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline">
<br></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline"><b>restarted</b>:</div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline"><br></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline">
        21           10.500000         0.002127386       111.962452875       -34.398151902       -34.395067307         7.674900000</div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline">        22           11.000000         0.001942794       102.247529722       -34.397973939       -34.395065725         3.917000000</div>
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I tried switching off/on  restart_constraint, but it didn't help much. I have enclosed test files for your close inspection. </div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline;font-family:Arial,Helvetica,sans-serif;font-size:13.142857551574707px">
<br></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline;font-family:Arial,Helvetica,sans-serif;font-size:13.142857551574707px"><b>Part of the input file:</b></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline;font-family:Arial,Helvetica,sans-serif;font-size:13.142857551574707px">
<b><br></b></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline;font-family:Arial,Helvetica,sans-serif;font-size:13.142857551574707px"><br></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline">
<div style="margin:0px;padding:0px;border:0px;vertical-align:baseline"><font face="Arial, Helvetica, sans-serif">&MOTION</font></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline"><font face="Arial, Helvetica, sans-serif">  &MD</font></div>
<div style="margin:0px;padding:0px;border:0px;vertical-align:baseline"><font face="Arial, Helvetica, sans-serif">    ENSEMBLE NVT</font></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline"><font face="Arial, Helvetica, sans-serif">    STEPS 10 </font></div>
<div style="margin:0px;padding:0px;border:0px;vertical-align:baseline"><font face="Arial, Helvetica, sans-serif">    TIMESTEP 0.5</font></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline"><font face="Arial, Helvetica, sans-serif"><br>
</font></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline"><font face="Arial, Helvetica, sans-serif">    &THERMOSTAT</font></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline">
<font face="Arial, Helvetica, sans-serif">      &NOSE</font></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline"><font face="Arial, Helvetica, sans-serif">        LENGTH 3</font></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline">
<font face="Arial, Helvetica, sans-serif">        YOSHIDA 3</font></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline"><font face="Arial, Helvetica, sans-serif">        TIMECON 100.0</font></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline">
<font face="Arial, Helvetica, sans-serif">        MTS 2</font></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline"><font face="Arial, Helvetica, sans-serif">      &END NOSE</font></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline">
<font face="Arial, Helvetica, sans-serif">    &END THERMOSTAT</font></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline"><font face="Arial, Helvetica, sans-serif"><br></font></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline">
<font face="Arial, Helvetica, sans-serif">  TEMPERATURE 300.0 </font></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline"><font face="Arial, Helvetica, sans-serif"><br></font></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline">
<font face="Arial, Helvetica, sans-serif"><br></font></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline"><font face="Arial, Helvetica, sans-serif">  &END MD</font></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline">
<font face="Arial, Helvetica, sans-serif"><br></font></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline"><font face="Arial, Helvetica, sans-serif">  &CONSTRAINT</font></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline">
<font face="Arial, Helvetica, sans-serif">    &FIXED_ATOMS</font></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline"><font face="Arial, Helvetica, sans-serif">    LIST 1  2  </font></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline">
<font face="Arial, Helvetica, sans-serif">    &END FIXED_ATOMS</font></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline"><font face="Arial, Helvetica, sans-serif">  &END CONSTRAINT</font></div>
<div style="margin:0px;padding:0px;border:0px;vertical-align:baseline"><font face="Arial, Helvetica, sans-serif"><br></font></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline"><font face="Arial, Helvetica, sans-serif">&END MOTION</font></div>
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I have tried few things, but none of them helped me. Can you please suggest me what should i do to solve this problem. </div></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline;font-family:Arial,Helvetica,sans-serif;font-size:13.142857551574707px">
<br></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline;font-family:Arial,Helvetica,sans-serif;font-size:13.142857551574707px"><br></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline;font-family:Arial,Helvetica,sans-serif;font-size:13.142857551574707px">
Thanks.</div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline;font-family:Arial,Helvetica,sans-serif;font-size:13.142857551574707px"><br></div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline;font-family:Arial,Helvetica,sans-serif;font-size:13.142857551574707px">
Regards,</div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline;font-family:Arial,Helvetica,sans-serif;font-size:13.142857551574707px">Sandeep</div><div style="margin:0px;padding:0px;border:0px;vertical-align:baseline;font-family:Arial,Helvetica,sans-serif;font-size:13.142857551574707px">
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