NWChem 6.6 for BlueGene/Q

From NWChem

You are viewing a single post from the thread title above
Jump to: navigation, search

Click here for full thread
Clicked A Few Times
Threads 5
Posts 19
Hi Dominic,

I've been trying to compile NWChem 6.6 for the BG/Q recently as well, and I run into the same issues with the symmetry keyword as you describe above. Additionally, if I remove the symmetry keyword and use either autosym or noautosym (to force C1 symmetry), I encounter the following error:
                                 NWChem Input Module
                                 -------------------
 
 
 
  Scaling coordinates for geometry "geometry" by  1.889725989
  (inverse scale =  0.529177249)
 
  ------------------------------------------------------------------------
  dosymops: failed matching uniq                   0
  ------------------------------------------------------------------------
  ------------------------------------------------------------------------
   current input line :
      7: end
  ------------------------------------------------------------------------
  ------------------------------------------------------------------------
  There is an error in the input file
  ------------------------------------------------------------------------
  For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
 
 
  For further details see manual section:                                                                                                                                                                                                     
 0:dosymops: failed matching uniq:Received an Error in Communication 
 Abort(-1) on node 0 (rank 0 in comm -2080374784): application called MPI_Abort(comm=0x84000000, -1) - process 0
 2016-07-25 19:04:43.673 (WARN ) [0x40001069550] 784705:ibm.runjob.client.Job: normal termination with status 1 from rank 0

I'm continuing to investigate this issue, but I thought I would post this here in case an NWChem developer has any insights.

Best,
James Buchwald


Who's here now Members 0 Guests 0 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC