Thanks! I changed the GAUGE and it now runs! However, the results are no good!<div><br></div><div>Shielding atom at atomic positions. # tensors printed 165 <br> 1O O 2.390434 2.226322 0.031347<br> SIGMA from SOFT J<br> XX = ********** XY = ********** XZ = **********<br> YX = ********** YY = ********** YZ = **********<br> ZX = ********** ZY = ********** ZZ = **********<br> SIGMA from LOCAL J<br> XX = -5315.3694 XY = ********** XZ = **********<br> YX = 98.5820 YY = ********** YZ = **********<br> ZX = 1884.0679 ZY = ********** ZZ = **********<br> SIGMA TOTAL<br> XX = ********** XY = ********** XZ = **********<br> YX = ********** YY = ********** YZ = **********<br> ZX = ********** ZY = ********** ZZ = **********<br> ISOTROPY = ************ ANISOTROPY = ************<br><div><br></div><div><br></div><div>Do you have any suggestions? I simply had changed to</div><div>GAUGE R_AND_STEP_FUNCTION<br></div><div><br></div><div>I let the system restart. Attached is the new out file.</div><div><br></div><div>I also note that it did not try to go to the next step in the trajectory with </div><div>MOTION<br> &MD<br> &REFTRAJ<br> FIRST_SNAPSHOT 1000<br> STRIDE 1000<br> TRAJ_FILE_NAME MD-pos.dcd<br> VARIABLE_VOLUME .TRUE.<br> &END REFTRAJ<br> &END MD<br>&END MOTION<br></div><div><br></div><div>Should that work with LINRES? There are no errors--it is like it didn't read it. </div><div><br></div><div>Also how do I read the checksums in the NMR calculation?</div><div><br></div><div>Thank you!</div><div><br></div><div>Sincerely,</div><div><br></div><div>Ron</div><div><br></div><div><br></div><div><br><br></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, July 22, 2022 at 10:32:18 AM UTC-4 Marcella Iannuzzi wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Ron Cohen<div><br></div><div>The problem seems to be that for the GAUGE ATOM not-orthorhombic boxes are not accepted.</div><div>Unfortunately there is no earlier stop. I put this in the to-do list</div><div><br></div><div>Kind regards</div><div>Marcella</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, July 22, 2022 at 3:59:03 PM UTC+2 <a href data-email-masked rel="nofollow">reco...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">I am trying to run a large supercell for nmr with the current development CP2K and after many failures got the linear response to converge. However, it dies from a bound error in qs_linres_current.F:1321 . The last printout is:<div><br><div><div>Inizialization of the NMR environment</div><div><br></div><div> NMR| Shift gapw radius (a.u.) 1.133836E+02</div><div> NMR| Shift factor (ppm) 6.601835E-03</div><div> NMR| Shift factor gapw (ppm) 5.325134E+01</div><div> NMR| Chi factor (SI) 1.972757E+01</div><div> NMR| Conversion Chi (ppm/cgs) 6.022045E-02</div><div> NMR| Conversion Chi to Shift 7.008891E-04</div><div> NMR| Shielding tensor computed for 165 atoms</div><div><br></div><div> *******************************************************************************</div><div> * ___ *</div><div> * / \ *</div><div> * [ABORT] *</div><div> * \___/ CPASSERT failed *</div><div> * | *</div><div> * O/| *</div><div> * /| | *</div><div> * / \ qs_linres_current.F:1321 *</div><div> *******************************************************************************</div><div><br></div><div><br></div><div> ===== Routine Calling Stack ===== </div><div><br></div><div> 5 calculate_jrho_resp</div><div> 4 current_build_current</div><div> 3 linres_calculation_low</div><div> 2 linres_calculation</div><div> 1 CP2K</div></div><div><br></div><div>I attach my inputs and output. Thank you for any ideas or help. Is there something I need to increase, or do I need to choose a different gauge?</div><div><br></div><div>Sincerely,</div><div><br></div><div>Ron Cohen</div><div><br></div></div></blockquote></div></blockquote></div>
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