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://nwchemgit.github.io/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
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