<html><head><meta http-equiv="Content-Type" content="text/html charset=iso-8859-1"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">WIthout entering in the details of the input and looking only at the plots you sent, all is normal.. <div>I wonder what you consider strange..<div><br><div><div>On Sep 26, 2013, at 7:01 AM, Bonakala Satyanarayana <<a href="mailto:satyanaray...@gmail.com">satyanaray...@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr">Dear <span style="font-family:arial,sans-serif;font-size:13px;font-weight:bold;white-space:nowrap">Marcella Iannuzzi,</span><div><span style="font-family:arial,sans-serif;font-size:13px;font-weight:bold;white-space:nowrap">                                  </span><font face="arial, sans-serif"><span style="white-space:nowrap">I performed  NVT  simulations to the same input what I have prescribed for previous post ( NPT simulation). I ran 80 fs, however I found some of strange behaviors in temperature, Stress tensor determinant and total energy. I enclosed corresponding plots and input file. </span></font><span style="white-space:nowrap;font-family:arial,sans-serif"> Could you please suggest me where I made mistake. </span></div>

<div><span style="white-space:nowrap;font-family:arial,sans-serif"><br></span></div><div><font face="arial, sans-serif"><span style="white-space:nowrap"> &FORCE_EVAL</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">  METHOD Quickstep</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap"><br></span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">  &DFT</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">  BASIS_SET_FILE_NAME  /home1/bala/cp2k/tests/QS/BASIS_MOLOPT</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">  POTENTIAL_FILE_NAME  /home1/bala/cp2k/tests/QS/GTH_POTENTIALS</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">    CHARGE = 0</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">    &MGRID</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">      CUTOFF 350</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">      NGRIDS 5</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">      REL_CUTOFF 50 </span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">    &END MGRID</span></font></div><div>

<font face="arial, sans-serif"><span style="white-space:nowrap">    &QS</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">      METHOD GPW</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">      EPS_DEFAULT 1.0E-11</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">    &END QS</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">    &SCF</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">      SCF_GUESS RESTART  </span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">      EPS_SCF 1.0E-7</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">      MAX_SCF 50 </span></font></div><div>
<font face="arial, sans-serif"><span style="white-space:nowrap">      CHOLESKY OFF</span></font></div>
<div><font face="arial, sans-serif"><span style="white-space:nowrap">      &OT </span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">       MINIMIZER DIIS  </span></font></div><div>
<font face="arial, sans-serif"><span style="white-space:nowrap">       PRECONDITIONER FULL_ALL</span></font></div>
<div><font face="arial, sans-serif"><span style="white-space:nowrap">       ENERGY_GAP 0.001</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">#       STEPSIZE 0.05</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">      &END OT</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">      &OUTER_SCF</span></font></div><div>
<font face="arial, sans-serif"><span style="white-space:nowrap">       EPS_SCF 1E-7</span></font></div>
<div><font face="arial, sans-serif"><span style="white-space:nowrap">       MAX_SCF 150</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">      &END OUTER_SCF     </span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">    &END SCF</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">    &XC</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">     &XC_FUNCTIONAL PBE</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">      &END XC_FUNCTIONAL</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">        &vDW_POTENTIAL</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">         POTENTIAL_TYPE  PAIR_POTENTIAL</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">         &PAIR_POTENTIAL</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">          TYPE DFTD3</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">        PARAMETER_FILE_NAME  /home1/bala/cp2k/tests/QS/dftd3.dat</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">        REFERENCE_FUNCTIONAL PBE</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">        REFERENCE_C9_TERM .TRUE.</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">        CALCULATE_C9_TERM .TRUE. </span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">         R_CUTOFF 25.0</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">       &END PAIR_POTENTIAL</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">      &END vDW_POTENTIAL</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">       &XC_GRID</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">        XC_DERIV  SPLINE2</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">        XC_SMOOTH_RHO NN50</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">      &END XC_GRID</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">   &END XC</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">  &END DFT</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap"><br>

</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">  &SUBSYS</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">    &CELL</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">      ABC 21.8620 16.2099 43.6020</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">      ALPHA_BETA_GAMMA 90.0 92.7540 90.0</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">     &CELL_REF</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">      ABC 22.8620 17.2099 44.6020</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">      ALPHA_BETA_GAMMA 90.0 126.0 90.0</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">     &END CELL_REF</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">    </span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">    &END CELL</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap"><br>

</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">    &COORD</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">     @INCLUDE coor.xyz  </span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">    &END COORD</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap"><br></span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">    &KIND H</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">      BASIS_SET DZVP-MOLOPT-SR-GTH</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">      POTENTIAL GTH-PBE-q1</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">    &END KIND</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap"><br></span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">    &KIND C</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">      BASIS_SET DZVP-MOLOPT-SR-GTH</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">      POTENTIAL GTH-PBE-q4</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">    &END KIND</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap"><br></span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">    &KIND N</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">      BASIS_SET DZVP-MOLOPT-SR-GTH</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">      POTENTIAL GTH-PBE-q5</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">    &END KIND</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">    &KIND O</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">      BASIS_SET DZVP-MOLOPT-SR-GTH</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">      POTENTIAL GTH-PBE-q6</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">    &END KIND</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap"><br></span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">    &KIND Fe</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">      BASIS_SET DZVP-MOLOPT-SR-GTH</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">      POTENTIAL GTH-PBE-q16</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">    &END KIND</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">    &KIND Zn</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">      BASIS_SET DZVP-MOLOPT-SR-GTH</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">      POTENTIAL GTH-PBE-q12</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">    &END KIND</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap"><br></span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">    &KIND Cd</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">      BASIS_SET DZVP-MOLOPT-SR-GTH</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">      POTENTIAL GTH-PBE-q12</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">    &END KIND</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">  &END SUBSYS</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">  STRESS_TENSOR ANALYTICAL</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">&END FORCE_EVAL</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap"><br></span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">&GLOBAL</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">  PROJECT OUT-GEO-OPT</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">  RUN_TYPE MD</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">  PRINT_LEVEL MEDIUM</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">&END GLOBAL</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap"><br></span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">&MOTION</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">  &MD</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">  ENSEMBLE NVT</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">  STEPS 10000</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">  TIMESTEP 0.5</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">  TEMPERATURE 195.0</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">  &BAROSTAT</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">   PRESSURE 1.0</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">   TIMECON [wavenumber_t] 4000.</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">   &THERMOSTAT</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">    TYPE CSVR</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">   &END THERMOSTAT</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">  &END BAROSTAT</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">  &THERMOSTAT</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">     TYPE NOSE</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">     REGION GLOBAL</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">     &NOSE</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">       TIMECON [wavenumber_t] 4000.0</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">       LENGTH  3</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">       YOSHIDA 3</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">       MTS 2</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">      &END NOSE</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">    &END THERMOSTAT</span></font></div>
<div>
<font face="arial, sans-serif"><span style="white-space:nowrap"> &END MD</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap"> &PRINT</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">    &RESTART</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">      LOG_PRINT_KEY T</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">        &EACH</span></font></div><div>

<font face="arial, sans-serif"><span style="white-space:nowrap">          MD 50 </span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">        &END EACH</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">      ADD_LAST NUMERIC</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">    &END RESTART</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">    &TRAJECTORY</span></font></div><div>

<font face="arial, sans-serif"><span style="white-space:nowrap">      LOG_PRINT_KEY T</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">        &EACH</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">          MD 1 </span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">        &END EACH</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">      ADD_LAST NUMERIC</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">    &END TRAJECTORY</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">    &VELOCITIES</span></font></div>
<div>
<font face="arial, sans-serif"><span style="white-space:nowrap">      LOG_PRINT_KEY T</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">        &EACH</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">          MD  1 </span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">        &END EACH</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">       ADD_LAST NUMERIC</span></font></div>

<div><font face="arial, sans-serif"><span style="white-space:nowrap">    &END VELOCITIES</span></font></div><div><font face="arial, sans-serif"><span style="white-space:nowrap">  &END PRINT</span></font></div><div>

<font face="arial, sans-serif"><span style="white-space:nowrap">&END MOTION</span></font></div><div><br></div><div>Thank you..</div></div><div class="gmail_extra"><br clear="all"><div><div dir="ltr">Thank you<br><br>
B.Satyanarayana, Ph. D<br>
Molecular modeling lab<div>JNCASR<br>Bangalore</div></div></div>
<br><br><div class="gmail_quote">On Mon, Sep 23, 2013 at 5:21 PM, Marcella Iannuzzi <span dir="ltr"><<a href="mailto:marc...@pci.uzh.ch" target="_blank">marc...@pci.uzh.ch</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 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>
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<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 color="#103ffb"><u>marcella<a href="mailto:hut...@pci.uzh.ch" target="_blank">@pci.uzh.ch</a></u></font><br>

Winterthurerstrasse 190<br>CH-8057 Zurich, Switzerland<br>---------------------------------------------------------------</div><div style="font-style:normal;font-size:medium;font-family:Helvetica;font-weight:normal"><br>
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<br><div><div><div class="h5"><div>On Sep 23, 2013, at 12:44 PM, satya wrote:</div><br></div></div><blockquote type="cite"><div><div class="h5"><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></div>

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</div></div><span><<a href="http://md.in/" target="_blank">md.in</a>></span></blockquote></div><br></div></div><div class="HOEnZb"><div class="h5"><div><br class="webkit-block-placeholder"></div>

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<span><det_Stree.pdf></span><span><energy.pdf></span><span><temp.pdf></span></blockquote></div><br></div></div></body></html>