<div dir="ltr">Thanks Iain On Tuesday, February 2, 2016 at 12:07:08 PM UTC, IBethune wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Dear ER, Firstly, you might want to consider upgrading to a more recent version of CP2K (for performance, features and bug-fixes). Second, some hints that might help resolve your problem can be found at <a href="https://www.cp2k.org/faq:cholesky_decomp_failed" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\75https%3A%2F%2Fwww.cp2k.org%2Ffaq%3Acholesky_decomp_failed\46sa\75D\46sntz\0751\46usg\75AFQjCNEN715SICbFh-Lg6Iy5gubSDI46yw';return true;" onclick="this.href='https://www.google.com/url?q\75https%3A%2F%2Fwww.cp2k.org%2Ffaq%3Acholesky_decomp_failed\46sa\75D\46sntz\0751\46usg\75AFQjCNEN715SICbFh-Lg6Iy5gubSDI46yw';return true;">https://www.cp2k.org/faq:cholesky_decomp_failed</a> Cheers - Iain -- Iain Bethune Project Manager, EPCC Email: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="9XlwPCR3FgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">ibe...@epcc.ed.ac.uk</a> Twitter: @IainBethune @PrimeGrid @CP2Kproject Web: <a href="http://www2.epcc.ed.ac.uk/~ibethuneTel/Fax" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fwww2.epcc.ed.ac.uk%2F~ibethuneTel%2FFax\46sa\75D\46sntz\0751\46usg\75AFQjCNFFX2aa_LeyI8qZrXJ4SWGN4STQIA';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fwww2.epcc.ed.ac.uk%2F~ibethuneTel%2FFax\46sa\75D\46sntz\0751\46usg\75AFQjCNFFX2aa_LeyI8qZrXJ4SWGN4STQIA';return true;">http://www2.epcc.ed.ac.uk/~ibethune Tel/Fax</a>: +44 (0)131 650 5201/6555 Mob: +44 (0)7598317015 Addr: 2404 JCMB, The King's Buildings, Peter Guthrie Tait Road, Edinburgh, EH9 3FD > On 2 Feb 2016, at 12:01, eft rsd <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="9XlwPCR3FgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">rash...@gmail.com</a>> wrote: > > Hi all, > > I've been using the OT[CP2K(2.4)] eigensolver successfully for calculating energies for quite large systems (60-70 atoms) and now I need to find the optimized geometry using BFGS with OT (attached 3.inp). But I get the following error message: > > > > ************************************************************************* > *** 20:24:42 ERRORL2 in cp_dbcsr_cholesky:cp_dbcsr_cholesky_decompose *** > *** processor 0 :: err=-300 condition FAILED at line 123 *** > ************************************************************************* > > > ===== Routine Calling Stack ===== > > 13 cp_dbcsr_cholesky_decompose > 12 qs_ot_get_derivative > 11 ot_mini > 10 ot_scf_mini > 9 qs_scf_loop_do_ot > 8 scf_env_do_scf_inner_loop > 7 scf_env_do_scf > 6 qs_energies_scf > 5 qs_forces > 4 cp_eval_at > 3 geoopt_bfgs > 2 cp_geo_opt > 1 CP2K > > > However, when I constrain all atoms in the large system I do not get this error and the calculations go OK. Changing the solver to Digonalization proceeds on successfully (attached 1.inp), but I would like to use OT throughout for its fast performance. I tested the combination OT+BFGS for the small system of H2O (attached 2.inp), with and without pinning the atoms, and that worked fine: so why doesn't work for the large system? Please help me figure out where the problem lies. > > Thanks, > ER > > > -- > You received this message because you are subscribed to the Google Groups "cp2k" group. > To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="9XlwPCR3FgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.com</a>. > To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="9XlwPCR3FgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. > Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/group/cp2k</a>. > For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a>. > <1.inp><2.inp><3.inp> -- The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336. </blockquote></div>