<div dir="ltr">Hi Iain, We are also using ifort 14.0.0 and saw the same error. Adding two lines at the end of arch file, cp2k is running now. dbcsr_index_operations.o: dbcsr_index_operations.F $(FC) -c $(FCFLAGS2) $< The first SCF step gave right energy, then it went crazy and never converged. Cheers, Sang 在 2013年9月30日星期一UTC+8下午3时56分26秒，IBethune写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Yes, we are using 13.1.3 from XE 2013 update 5 at the moment and it is working fine. Cheers - Iain -- Iain Bethune Project Manager, EPCC Email: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="VOPeFzAhN74J">ibe...@epcc.ed.ac.uk</a> Twitter: @IainBethune Web: <a href="http://www2.epcc.ed.ac.uk/~ibethuneTel/Fax" target="_blank">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, Mayfield Road, Edinburgh, EH9 3JZ On 29 Sep 2013, at 06:24, Joe Greenstone wrote: > Hi Iain, > > Had also upgraded to ifort 14.0.0 in composer xe 2013 sp1. > > Are you now using ifort 13.1.3 in composer xe 2013 update 5? > > > > On Saturday, 28 September 2013 05:28:10 UTC+9:30, IBethune wrote: > Hi Samuel. We have also just upgraded to the intel 14.0 compiler in compeer ex 2013 sp 1 and saw the same problem for various test cases. I've reported a bug to Intel and am currently waiting for them to investigate. For now it's better to use the 13.1 compiler! > > -- > 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="VOPeFzAhN74J">cp2k+uns...@googlegroups.com</a>. > To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="VOPeFzAhN74J">cp...@googlegroups.com</a>. > Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>. > For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>. -- The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336. </blockquote></div>