<div dir="ltr">HI Matt<div><br></div><div>Thank you for your efforts. I am going to follow your advice.</div><div><br></div><div>Best Regards</div><div>Luca </div><div><br><br>Il giorno martedì 17 ottobre 2017 17:01:04 UTC+2, Matt W ha scritto:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi,<div><br></div><div>it seems to be a problem with the &VELOCITY and &MASS of &BAROSTAT section.</div><div><br></div><div>For NPT_I they are single valued. For NPT_F they should be a 3x3 tensor, and CP2K dies when it doesn't find the extra elements.</div><div><br></div><div>As a hack you could try putting in a diagonal tensor with the isotropic element in the correct positions (I guess elements 1,5,9 with fortran indices).</div><div><br></div><div>This seems to work for me with a fairly up-to-date src.</div><div><br></div><div>Matt<br><br>On Tuesday, October 17, 2017 at 10:44:50 AM UTC+1, Luca wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Matt<div><br></div><div>please find attached the restart file I obtain from i1.inp.</div><div><br></div><div>Luca <br><br>Il giorno martedì 17 ottobre 2017 11:37:50 UTC+2, Matt W ha scritto:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Could you attach the actual restart (feel free to delete coords and velocities if confidential).<div><br></div><div>Can you run an NPT_F (one or two steps fine), restart NPT_I, then restart NPT_F?<br><div><br></div><div>I guess that some default settings needed for NPT_F must not be properly set during an NPT_I run, then cause the problem when you restart.</div><div><br></div><div>Matt<br><br>On Tuesday, October 17, 2017 at 10:32:15 AM UTC+1, Luca wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Matt and Marcella<div><br></div><div>I tried almost every kind of combination of the keywords in the external restart section. However, cp2k always complains if I try to restart an NPT_F from a NPT_I.</div><div>I have attached 2 inputs which give similar errors. i1.inp is the initial NPT_I run and i2.inp is the restart.</div><div>If you find my mistake please let me know...</div><div><br></div><div>Luca</div><div>Best Wishes.</div><div>Luca </div><div> <br><br>Il giorno martedì 17 ottobre 2017 09:38:17 UTC+2, Marcella Iannuzzi ha scritto:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Luca,<div><br></div><div>you can leave RESTART DEFAULTS F, and select what exactly has to be restarted with the specific keywords.</div><div>In a NPT run, for sure the CELL.</div><div>If the problem you have now is related to some constraints that need to be released, you can try with RESTART_CONSTRAINTS F</div><div>Hope this help.</div><div>Kind regards</div><div>Marcella</div><div><br><br>On Monday, October 16, 2017 at 10:08:57 PM UTC+2, Luca wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Marcella<div><br></div><div>thank you for your answer. Putting RESTART DEFAULTS T fixes the oscillation in the average pressure.</div><div>However, I am still not able to restart an NPT_F from the NPT_I. I also added the key RESTART_CELL T, </div><div>but just after the first scf -loop I get the error </div><div><br></div><div><div>MD_ENERGIES| Initialization proceeding</div><div><br></div><div> *****************************<wbr>*** GO CP2K GO! ******************************<wbr>****</div><div> INITIAL POTENTIAL ENERGY[hartree] = -0.220770726164E+04</div><div> INITIAL KINETIC ENERGY[hartree] = 0.403768735935E+00</div><div> INITIAL TEMPERATURE[K] = 284.281</div><div> INITIAL BAROSTAT TEMP[K] = 0.482402310612E+02</div><div> INITIAL PRESSURE[bar] = -0.416980916246E+04</div><div> INITIAL VOLUME[bohr^3] = 0.223680134131E+05</div><div> INITIAL CELL LNTHS[bohr] = 0.2817577E+02 0.2817577E+02 0.2817577E+02</div><div> INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02</div><div> *****************************<wbr>*** GO CP2K GO! ******************************<wbr>****</div><div><br></div><div> *****************************<wbr>******************************<wbr>********************</div><div> * ___ *</div><div> * / \ *</div><div> * [ABORT] *</div><div> * \___/ Error in diagonalisation *</div><div> * | *</div><div> * O/| *</div><div> * /| | *</div><div> * / \ common/eigenvalueproblems.F:88 *</div><div> *****************************<wbr>******************************<wbr>********************</div><div><br></div><div>which is a bit odd considering that I use the OT algorithm. </div><div>I also tried the restart by reducing the time step from 0.5 to 0.1 fs but I always get the same error.</div><div><div>If I leave the keyword NPT_I in my input everything goes fine.</div></div><div>Any ideas...?</div><div><br></div><div>Best Regards</div><div>Luca </div><div> </div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div> ===== Routine Calling Stack =====</div><div><br></div><div> 3 velocity_verlet</div><div> 2 qs_mol_dyn_low</div><div> 1 CP2K</div></div><div><br></div><div><br></div><div><br><br>Il giorno lunedì 16 ottobre 2017 09:49:41 UTC+2, Marcella Iannuzzi ha scritto:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><br></div><div><br></div>Hi Luca,<div><br></div><div>you have set RESTART DEFAULTS as False, hence it is probably not restarting the CELL.</div><div>I may want to restart it as well.</div><div><br></div><div>Kind regards,</div><div>Marcella</div><div><br><br>On Sunday, October 15, 2017 at 7:58:17 PM UTC+2, Luca wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear all</div><div>I tried to restart an NPT simulation by putting in my input file the following section:</div><div><br></div><div> &EXT_RESTART ON</div><div> RESTART_DEFAULT F</div><div> RESTART_FILE_NAME myjob-1.restart</div><div> RESTART_POS T</div><div> RESTART_COUNTERS T</div><div> RESTART_VEL T</div><div> RESTART_THERMOSTAT T</div><div> RESTART_BAROSTAT T</div><div> RESTART_BAROSTAT_THERMOSTAT T</div><div> &END EXT_RESTART</div><div><br></div><div>Notwithstanding the restart section, I get strong oscillation in the average pressure at the beginning of the restarted simulation (please see the attached). </div><div>On the contrary, the temperature and the potential energy do not show (as expected) jumps. Could someone point out whether I am missing something in the restart section?</div><div>The simulation is an NPT_I simulation. I have also found the calculation crashes at the first iteration if I try a restart by changing NPT_I with NPT_F. Is this normal? </div><div>Do I have to add something else in the restart section?</div><div><br></div><div>Luca </div></div></blockquote></div></div></blockquote></div></div></blockquote></div></div></blockquote></div></div></blockquote></div></div></div></blockquote></div></div></blockquote></div></div></blockquote></div></div>