<div>Dear All,</div><div><br></div><div>I have been running AIMD (NVT) simulations for a mixture of organic solvents. In between the calculations, I had to change to a different HPC centre to continue with my project. </div><div><br></div><div>I have noticed something strange after restarting the simulations (see figure below). </div><div><br></div><div><img alt="05_cluster2_cluster1_stress_box1.png" data-iml="691817.2000000002" width="534px" height="401px" src="cid:db1e2859-4ba7-47c8-b910-ab1d0efe0886"><br style="white-space: pre-wrap;"><span style="white-space: pre-wrap;"><br></span></div><div><div>So far, <span style="white-space: pre-wrap;">T, KE, PE, CQ, etc., look fine for my system, but not the stresses/pressures. </span><span style="white-space: pre-wrap;">I am not sure what the source of these shifts could be when I change to a different cluster. Below I include the initial values taken from the restart file for initializing the MD (I</span><span style="white-space: pre-wrap;"> used various versions of CP2K with the same restart file to check for inconsistencies) </span></div></div><div><span style="white-space: pre-wrap;"><br></span></div><div><div><b>cluster1 cp2k 6.1</b></div><div> ******************************** GO CP2K GO! **********************************</div><div> INITIAL POTENTIAL ENERGY[hartree] = -0.349945704231E+04</div><div> INITIAL KINETIC ENERGY[hartree] = 0.143942324558E+01</div><div> INITIAL TEMPERATURE[K] = 474.213</div><div> INITIAL PRESSURE[bar] = <b>0.114290175108E+05</b></div><div> INITIAL VOLUME[bohr^3] = 0.489528592644E+05</div><div> INITIAL CELL LNTHS[bohr] = 0.3658132E+02 0.3658132E+02 0.3658132E+02</div><div> INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02</div><div> ******************************** GO CP2K GO! **********************************</div><div><br></div><div><b>cluster1 cp2k 7.1</b></div><div> ******************************** GO CP2K GO! **********************************</div><div> INITIAL POTENTIAL ENERGY[hartree] = -0.349945704231E+04</div><div> INITIAL KINETIC ENERGY[hartree] = 0.143942324558E+01</div><div> INITIAL TEMPERATURE[K] = 474.213</div><div> INITIAL PRESSURE[bar] = <b>0.114290175108E+05</b></div><div> INITIAL VOLUME[bohr^3] = 0.489528592644E+05</div><div> INITIAL CELL LNTHS[bohr] = 0.3658132E+02 0.3658132E+02 0.3658132E+02</div><div> INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02</div><div> ******************************** GO CP2K GO! **********************************</div><div><br></div><div><b>cluster 1 cp2k 8.2</b></div><div> ******************************** GO CP2K GO! **********************************</div><div> INITIAL POTENTIAL ENERGY[hartree] = -0.349945704231E+04</div><div> INITIAL KINETIC ENERGY[hartree] = 0.143942324558E+01</div><div> INITIAL TEMPERATURE[K] = 474.213</div><div> INITIAL PRESSURE[bar] = <b>0.114290175108E+05</b></div><div> INITIAL VOLUME[bohr^3] = 0.489528592644E+05</div><div> INITIAL CELL LNTHS[bohr] = 0.3658132E+02 0.3658132E+02 0.3658132E+02</div><div> INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02</div><div> ******************************** GO CP2K GO! **********************************</div><div><br></div><div><br></div><div><b>cluster 2 cp2k 6.1</b></div><div> ******************************** GO CP2K GO! **********************************</div><div> INITIAL POTENTIAL ENERGY[hartree] = -0.349945704231E+04</div><div> INITIAL KINETIC ENERGY[hartree] = 0.143942324558E+01</div><div> INITIAL TEMPERATURE[K] = 474.213</div><div> INITIAL PRESSURE[bar] = <b>0.264074306288E+05</b></div><div> INITIAL VOLUME[bohr^3] = 0.489528592644E+05</div><div> INITIAL CELL LNTHS[bohr] = 0.3658132E+02 0.3658132E+02 0.3658132E+02</div><div> INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02</div><div> ******************************** GO CP2K GO! **********************************</div><div><br></div><div><b>cluster 2 cp2k 7.1</b></div><div> ******************************** GO CP2K GO! **********************************</div><div> INITIAL POTENTIAL ENERGY[hartree] = -0.349945704231E+04</div><div> INITIAL KINETIC ENERGY[hartree] = 0.143942324558E+01</div><div> INITIAL TEMPERATURE[K] = 474.213</div><div> INITIAL PRESSURE[bar] = <b>0.264074306288E+05</b></div><div> INITIAL VOLUME[bohr^3] = 0.489528592644E+05</div><div> INITIAL CELL LNTHS[bohr] = 0.3658132E+02 0.3658132E+02 0.3658132E+02</div><div> INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02</div><div> ******************************** GO CP2K GO! **********************************</div><div><br></div><div><br></div><div><b>cluster 2 cp2k 8.1</b></div><div> ******************************** GO CP2K GO! **********************************</div><div> MD_INI| MD initialization</div><div> MD_INI| Potential energy [hartree] -0.349945704231E+04</div><div> MD_INI| Kinetic energy [hartree] 0.143942324558E+01</div><div> MD_INI| Temperature [K] 474.213217</div><div> MD_INI| Pressure [bar] <b>2.640743050758E+04</b></div><div> MD_INI| Cell volume [bohr^3] 4.895285926440E+04</div><div> MD_INI| Cell volume [ang^3] 7.254065230712E+03</div><div> MD_INI| Cell lengths [bohr] 3.65813185E+01 3.65813185E+01 3.65813185E+01</div><div> MD_INI| Cell lengths [ang] 1.93580000E+01 1.93580000E+01 1.93580000E+01</div><div> MD_INI| Cell angles [deg] 9.00000000E+01 9.00000000E+01 9.00000000E+01</div><div> ******************************** GO CP2K GO! **********************************</div><div><br></div><div><b>cluster 2 cp2k 8.2</b></div><div> MD_INI| MD initialization</div><div> MD_INI| Potential energy [hartree] -0.349945704231E+04</div><div> MD_INI| Kinetic energy [hartree] 0.143942324558E+01</div><div> MD_INI| Temperature [K] 474.213217</div><div> MD_INI| Pressure [bar] <b>6.455716321082E+03</b></div><div> MD_INI| Cell volume [bohr^3] 4.895285926440E+04</div><div> MD_INI| Cell volume [ang^3] 7.254065230712E+03</div><div> MD_INI| Cell lengths [bohr] 3.65813185E+01 3.65813185E+01 3.65813185E+01</div><div> MD_INI| Cell lengths [ang] 1.93580000E+01 1.93580000E+01 1.93580000E+01</div><div> MD_INI| Cell angles [deg] 9.00000000E+01 9.00000000E+01 9.00000000E+01</div><div><br></div></div><div><span style="white-space: pre-wrap;">I plan to use the energies, forces and stresses for training (virial) and validating (thermal stresses) a machine learning potential, so I wonder </span><span style="white-space: pre-wrap;">which of the three possibilities for the stresses/pressures is correct and if you have any idea about these shifts.</span><br></div><div><span style="white-space: pre-wrap;"><br></span></div><div><span style="white-space: pre-wrap;">I have also included the restart file in case you want to have a look at it. </span><br></div><div><span style="white-space: pre-wrap;"><br></span></div><div><span style="white-space: pre-wrap;">Thanks in advance for your comments.</span></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/0ef0b53c-22db-45a7-99d8-f905f61724ffn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/0ef0b53c-22db-45a7-99d8-f905f61724ffn%40googlegroups.com</a>.<br />