<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">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 class="Apple-style-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; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><span class="Apple-style-span" style="border-collapse: separate; font-variant: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>--------------------------------------------------------------<br>Marcella Iannuzzi Phone : ++41 44 635 4479<br>Physical Chemistry Institute FAX : ++41 44 635 6838<br>University of Zurich E-mail: <font class="Apple-style-span" color="#103ffb"><u>marcella<a href="mailto:hut...@pci.uzh.ch">@pci.uzh.ch</a></u></font><br>Winterthurerstrasse 190<br>CH-8057 Zurich, Switzerland<br>---------------------------------------------------------------</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 class="Apple-interchange-newline"></span><br class="Apple-interchange-newline">
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<br><div><div>On Sep 23, 2013, at 12:44 PM, satya wrote:</div><br class="Apple-interchange-newline"><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: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 class="webkit-block-placeholder"></div>
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<span><md.in></span></blockquote></div><br></div></body></html>