<div dir="ltr">Hi, <div><br></div><div>by annealing the NVT ensemble makes no sense.</div><div>Regards</div><div>Marcella</div><div><br><br>On Wednesday, November 8, 2017 at 10:29:10 AM UTC+1, tfra...@gmail.com wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi Matthias!<div>Thanks for the tip! I commented it, but now the calculation crashes with a warning concerning the THERMOSTAT (even if I read in the other posts and in the manual that the thermostat should not be considered when dealing with the annealing):</div><div><br></div><div><br></div><div><div> *****************************<wbr>******************************<wbr>********************</div><div> * ___ *</div><div> * / \ *</div><div> * [ABORT] One constant temperature ensemble has been required, but no *</div><div> * \___/ thermostat for the particles has been defined. You may want to *</div><div> * | change your input and add a THERMOSTAT section in the MD section. *</div><div> * O/| *</div><div> * /| | *</div><div> * / \ motion/thermostat/thermostat_<wbr>methods.F:282 *</div><div> *****************************<wbr>******************************<wbr>********************</div><div><br></div><div><br></div><div> ===== Routine Calling Stack =====</div><div><br></div><div> 2 qs_mol_dyn_low</div><div> 1 CP2K</div></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div>At this point i think there is something more missing or wrong in my input...</div><div><br></div><div><br></div><div>Thanks in advance,</div><div>Best,</div><div>Tommy</div><div><br><br>Il giorno mercoledì 8 novembre 2017 04:21:46 UTC+1, Matthias Krack ha scritto:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="auto">
Hi Tommaso
<div><br>
</div>
<div>It seems that you forgot to comment the &END of the commented &THERMOSTAT section above the &ENERGY section which prematurely ends your &MD section.</div>
<div><br>
</div>
<div>Best regards <br>
<br>
<div>Matthias</div>
<div><br>
Am 07.11.2017 um 19:07 schrieb "<a rel="nofollow">tfra...@gmail.com</a>" <<a rel="nofollow">tfra...@gmail.com</a>>:<br>
<br>
</div>
<blockquote type="cite">
<div>
<div dir="ltr">Dear all,
<div>I'd like to ask help for properly setting the annealing calculation of my molecular crystal. The ultimate goal would be description of the cell dynamic from a high temperature monoclinic phase to low temperature triclinic one. I would like to test both
heating and cooling procedures, with the intent to identify the collective variables to later use in a metadynamic calculation. </div>
<div><br>
</div>
<div>So, as I set the input (heating mode) following the few examples reported, the calculation crashes saying that in the &PRINT section the &ENERGY block is not recognized. Can you kindly help me fix the problem or tell me I should avoid to put in the input
file? </div>
<div><br>
</div>
<div>Here the input:</div>
<div><br>
</div>
<div>
<div> &GLOBAL</div>
<div> PRINT_LEVEL MEDIUM</div>
<div> PROJECT_NAME ANN</div>
<div> RUN_TYPE MD</div>
<div> WALLTIME 23:00:00</div>
<div> &END GLOBAL</div>
<div><br>
</div>
<div> &MOTION</div>
<div> &MD</div>
<div> ENSEMBLE NVT</div>
<div> STEPS 2000</div>
<div> TIMESTEP 1.00</div>
<div> TEMPERATURE 180.0</div>
<div> COMVEL_TOL 1.0E-8</div>
<div> <b> ANNEALING_CELL 0.5</b></div>
<div># &THERMOSTAT</div>
<div># TYPE CSVR</div>
<div># &CSVR</div>
<div># TIMECON 50</div>
<div># &END CSVR</div>
<div> &END</div>
<div> &PRINT</div>
<div> <font color="#ff0000">&ENERGY</font></div>
<div><font color="#ff0000"> FILENAME =md.ener</font></div>
<div><font color="#ff0000"> &EACH</font></div>
<div><font color="#ff0000"> MD 1</font></div>
<div><font color="#ff0000"> &END EACH</font></div>
<div><font color="#ff0000"> &END ENERGY</font></div>
<div> &PROGRAM_RUN_INFO</div>
<div> &EACH</div>
<div> MD 1</div>
<div> &END EACH</div>
<div> &END PROGRAM_RUN_INFO</div>
<div> &END PRINT</div>
<div> &END MD</div>
<div> &PRINT</div>
<div> &TRAJECTORY</div>
<div> FILENAME =<a href="http://md.xyz" rel="nofollow" target="_blank" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fmd.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEWSmOiaQ-w0Cc81vbp0pVC74eRdw';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fmd.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEWSmOiaQ-w0Cc81vbp0pVC74eRdw';return true;">md.xyz</a></div>
<div> &EACH</div>
<div> MD 1</div>
<div> &END EACH</div>
<div> &END TRAJECTORY</div>
<div> &RESTART</div>
<div> FILENAME =md.restart</div>
<div> BACKUP_COPIES 0</div>
<div> &EACH</div>
<div> MD 10</div>
<div> &END EACH</div>
<div> &END RESTART</div>
<div> &RESTART_HISTORY</div>
<div> &EACH</div>
<div> MD 10</div>
<div> &END EACH</div>
<div> &END RESTART_HISTORY</div>
<div> &END PRINT</div>
<div> &END MOTION</div>
<div><br>
</div>
<div> &FORCE_EVAL</div>
<div> METHOD QS</div>
<div> &DFT</div>
<div> BASIS_SET_FILE_NAME BASIS_SET</div>
<div> POTENTIAL_FILE_NAME POTENTIAL</div>
<div> UKS T</div>
<div> MULTIPLICITY 1</div>
<div> &SCF</div>
<div> MAX_SCF 500</div>
<div> EPS_SCF 9.9999999999999995E-07</div>
<div> SCF_GUESS ATOMIC</div>
<div> &OT T</div>
<div> ALGORITHM IRAC</div>
<div> MINIMIZER DIIS</div>
<div> PRECONDITIONER FULL_KINETIC</div>
<div> &END OT</div>
<div> &OUTER_SCF T</div>
<div> EPS_SCF 9.9999999999999995E-07</div>
<div> MAX_SCF 10</div>
<div> &END OUTER_SCF</div>
<div> &END SCF</div>
<div> &QS</div>
<div> EPS_DEFAULT 1.0000000000000000E-10</div>
<div> EXTRAPOLATION ASPC</div>
<div> EXTRAPOLATION_ORDER 4</div>
<div> &END QS</div>
<div> &MGRID</div>
<div> NGRIDS 5</div>
<div> CUTOFF 6.0000000000000000E+02</div>
<div> REL_CUTOFF 6.0000000000000000E+01</div>
<div> &END MGRID</div>
<div> &XC</div>
<div> DENSITY_CUTOFF 1.0000000000000000E-10</div>
<div> GRADIENT_CUTOFF 1.0000000000000000E-10</div>
<div> TAU_CUTOFF 1.0000000000000000E-10</div>
<div> &XC_FUNCTIONAL NO_SHORTCUT</div>
<div> &PBE T</div>
<div> &END PBE</div>
<div> &END XC_FUNCTIONAL</div>
<div> &VDW_POTENTIAL</div>
<div> POTENTIAL_TYPE PAIR_POTENTIAL</div>
<div> &PAIR_POTENTIAL</div>
<div> TYPE DFTD3(BJ)</div>
<div> PARAMETER_FILE_NAME ./dftd3.dat</div>
<div> REFERENCE_FUNCTIONAL PBE</div>
<div> CALCULATE_C9_TERM T</div>
<div> REFERENCE_C9_TERM T</div>
<div> VERBOSE_OUTPUT T</div>
<div> &END PAIR_POTENTIAL</div>
<div> &END VDW_POTENTIAL</div>
<div> &END XC</div>
<div> &END DFT</div>
<div> &SUBSYS</div>
<div> &CELL</div>
<div> A 2.0731000000000002E+01 0.0000000000000000E+00 0.0000000000000000E+00</div>
<div> B 1.6600000000000000E-03 1.4442399999999999E+01 0.0000000000000000E+00</div>
<div> C -4.6196099999999998E+00 -6.6000000000000000E-04 1.4826380000000004E+01</div>
<div> PERIODIC XYZ</div>
<div> MULTIPLE_UNIT_CELL 1 1 1</div>
<div> &END CELL</div>
<div> &COORD</div>
<div> S 7.622173 0.787062 2.602696</div>
<div> S 10.024760 16.523216 11.155081</div>
<div> S 6.768842 -0.348410 9.481586</div>
<div> S 10.878093 17.658689 4.276192</div>
<div> S 9.76797 ....</div>
</div>
<div><br>
</div>
<div>....</div>
<div>
<div> &KIND N2</div>
<div> BASIS_SET TZV2P-MOLOPT-GTH</div>
<div> ELEMENT N</div>
<div> POTENTIAL GTH-PBE-q5</div>
<div> &POTENTIAL</div>
<div>2 3</div>
<div>0.2837905100000000E+00 2 -0.1241522559000000E+02 0.1868095920000000E+01</div>
<div>2</div>
<div>0.2554050000000000E+00 1 0.1363026257000000E+02</div>
<div>0.2454945300000000E+00 0</div>
<div> &END POTENTIAL</div>
<div> &BS T</div>
<div> &ALPHA</div>
<div> NEL -2</div>
<div> L 1</div>
<div> N 2</div>
<div> &END ALPHA</div>
<div> &BETA</div>
<div> NEL 2</div>
<div> L 1</div>
<div> N 2</div>
<div> &END BETA</div>
<div> &END BS</div>
<div> &END KIND</div>
<div> &TOPOLOGY</div>
<div> NUMBER_OF_ATOMS 256</div>
<div> MULTIPLE_UNIT_CELL 1 1 1</div>
<div> &END TOPOLOGY</div>
<div> &END SUBSYS</div>
<div> &END FORCE_EVAL</div>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>Thanks in advance for the help!!!</div>
<div>All the Best,</div>
<div>Tommaso</div>
</div>
<p></p>
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