Hi Matt, Many thanks for the reply. Calculations require BASIS_SET NONE in our method although giving a basis set may hardly change our results in practice. In fact, I have used BASIS_SET NONE for a ghost H atom for many other calculations without any problem. For example, I am currently running a MIXED type calculation in which one of components is exactly the same system I posted. The job is running ok, but if I increase the CPU numbers I get the error message. I am lucky to get this job running without understanding what is going on, just have to bear with a slower calculation. More problematic is that I am not lucky enough to get another similar job running. Any other suggestions? Cheers, Jun <div class="gmail_quote">On Wed, Sep 29, 2010 at 3:24 PM, Matt W <<a href="mailto:mattwa...@gmail.com">mattwa...@gmail.com</a>> wrote: <blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi Jun, I can reproduce this problem on xt-6 (CVS of Mon Jul 5 11:54:19 BST 2010). Giving the ghost atom a basis set gets rid of the problem (changing BASIS_SET NONE -> DZVP-MOLOPT-SR-GTH). So some piece of code somewhere is trying to get a basis set for the H1 atom type and not finding it. What bit of code that is I don't know. Cheers, Matt <div><div></div><div class="h5"> On Sep 28, 10:40 am, Jun <<a href="mailto:chen...@gmail.com">chen...@gmail.com</a>> wrote: > Dear all, > > Initially, I got the following error message for a newly set-up input > files on cray-xt6, > { 3, 5}: On entry to DSTEQR parameter number -31 had an > illegal value > > Since that input file is quite complicated, I cut it down and > represent > the problem using a simpler input file, as uploaded (err.inp). > Sometimes, the > error message changed just with small changes of input (really not > important change) or changes of numbers of cpus. I also got NaN error > during scf runs (mostly at the first step). If using DIIS minimizer > for OT, "singular diis matrix" > can also appear. Strangely, I can get some testing jobs run > occasionally > by just decreasing the numbers of cpus or changing the order of atom > coordinates in input file. > > CP2K on cray-xt6 was built with GCC 4.4.4, Cray MPT 5.0.2, FFTW 3.2.2 > and Cray Libsci 10.4.6. The problem persists on cray-xt4 with the same > compilation setting. > Hope some of you can reproduce the error, any suggestions will be > appreciated. > > Regards > Jun -- You received this message because you are subscribed to the Google Groups "cp2k" group. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. </div></div></blockquote></div>