Hi all,
I am trying to compute NICS (nucleus-independent chemical shifts). I am encountering an error when trying to run a test included with NWChem, benzene_nics.nw:
echo
start benzene_nics
title "benzene nics"
geometry noautoz units angstrom nocenter
symmetry c1
C 0.98348719 0.98348719 0.00000000
C -1.34346849 0.35998130 0.00000000
C 0.35998130 -1.34346849 0.00000000
C -0.98348719 -0.98348719 0.00000000
C 1.34346849 -0.35998130 0.00000000
C -0.35998130 1.34346849 0.00000000
H 1.74853940 1.74853940 0.00000000
H -2.38854924 0.64000984 0.00000000
H 0.64000984 -2.38854924 0.00000000
H -1.74853940 -1.74853940 0.00000000
H 2.38854924 -0.64000984 0.00000000
H -0.64000984 2.38854924 0.00000000
bqH 0.00000000 0.0000000 0.00000000
end
basis "ao basis" spherical
c library 6-31g*
h library 6-31g*
bqH library H 6-31g*
end
dft
xc hfexch
end
property
shielding 1 13
end
task dft property
The error is get is the following:
-----------------------------------------
Chemical Shielding Tensors (GIAO, in ppm)
-----------------------------------------
NWChem CPHF Module
------------------
<edited to avoid error on forum software>
Calc. par tensor-> nonrel
------------------------------------------------------------------------
hnd_giaox: geom_tag_to_element failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
37: task dft property
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error related to the specified geometry
------------------------------------------------------------------------
0:hnd_giaox: geom_tag_to_element failed:Received an Error in Communication
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode -1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
I saw the same error reported in a previous forum post (http://nwchemgit.github.io/Special_AWCforum/st/id594/NMR_NICS.html), which pointed to a solution by using a development version from August 2012. I used the latest development version, dated June 09, 2014.
I compiled NWChem on Linux (Ubuntu 14.04) with gfortran/gcc 4.8.2.
I will appreciate any pointers for help!
Regards,
Pablo
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