<div dir="ltr">Sorry, I am a new cp2ker , how to monitor the stress tensor along the NVT?<br><br>在 2013年9月23日星期一 UTC+8下午7:51:37，Marcella Iannuzzi写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div style="word-wrap:break-word">Hi<div><br></div><div>As already posted before, you should run a NVT equilibration (more than a few step) and monitor also the stress tensor along the NVT</div><div>Then you should be able to understand better what is going wrong in your system.</div><div><br></div><div><br></div><div>regards</div><div>Marcella</div><div><br></div><div><br><div>
<span style="border-collapse:separate;color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;font-size:medium"><span style="border-collapse:separate;font-variant:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><div style="word-wrap:break-word"><div>------------------------------<wbr>------------------------------<wbr>--<br>Marcella Iannuzzi Phone : ++41 44 635 4479<br>Physical Chemistry Institute FAX : ++41 44 635 6838<br>University of Zurich E-mail: <font color="#103ffb"><u>marcella<a href="javascript:" target="_blank" gdf-obfuscated-mailto="0Nl3DxUyXloJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">...@pci.uzh.ch</a></u></font><br>Winterthurerstrasse 190<br>CH-8057 Zurich, Switzerland<br>------------------------------<wbr>------------------------------<wbr>---</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:medium;font-weight:normal;font-style:normal"><br></div></div></span><br></span><br>
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<br><div><div>On Sep 23, 2013, at 12:44 PM, satya wrote:</div><br><blockquote type="cite"><div dir="ltr">Hi,<div> I am performing NPT simulations for periodic system. Calculations had terminated after 5 MD runs. It displayed error as follows: </div><div> </div><div> *** 15:51:55 ERRORL3 in thermostat_utils:<wbr>communication_thermo_low1 ***</div><div> *** processor 0 :: err=-300 condition FAILED at line 1877 ***</div><div> </div><div>System energies are:</div><div> </div><div><div>ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -7813.110428731847605</div><div> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -7813.095863475370606</div><div> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -7813.041441177719207</div><div> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -7812.690468241983581</div><div> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -7805.323597671352218</div><div> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -7660.983699391561458</div><div> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8324.938935873122318</div></div><div>I found barostat temperature going on increasing:</div><div><br></div><div><div> BAROSTAT TEMP[K] = 0.214256751812E+03 0.214256751812E+03</div><div> BAROSTAT TEMP[K] = 0.858960883736E+03 0.536608817774E+03</div><div> BAROSTAT TEMP[K] = 0.201349929027E+05 0.706940351276E+04</div><div> BAROSTAT TEMP[K] = 0.240108654447E+06 0.653292162464E+05</div><div> BAROSTAT TEMP[K] = 0.218578079197E+08 0.442382495693E+07</div></div><div><br></div><div>I enclosed corresponding input file also. Could you please explain, reasons for this error.</div><div><br></div><div>Thank you..</div><div><br></div><div><br></div></div><div><br></div>
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