g b indices out of range in NMR shielding calculation


  • Guest -
3:15:38 AM PST - Wed, Jan 12th 2011
Hi everybody,

I am doing some testing calculations of NMR shielding using NWChem. But I get an error in a simple Hartree-Fock GIAO calculation of the hydrogen molecule, which is pasted below. Could you please provide me some further information about this error?

Error message?
 
          -----------------------------------------
          Chemical Shielding Tensors (GIAO, in ppm)
          -----------------------------------------

0:0:nga_matmul_patch:  g_b indices out of range :: -996
(rank:0 hostname:CB030205 pid:10765):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0


Many thanks.
Guo

Forum Vet
5:42:32 PM PST - Wed, Jan 12th 2011
Could you post the input deck you were using?

Bert

  • Guest -
9:41:36 PM PST - Wed, Jan 12th 2011
My input:
echo
start H2
title H2

geometry
 H  0.0    0.0    0.0
 H  0.0    0.0    0.7
end

basis
 * library 6-311G
end

property
  shielding 1 1
end

task scf optimize
task scf property


If I apply the same method to other molecules, e.g. N2, no such error will occur.

Forum Vet
11:35:34 AM PST - Tue, Jan 18th 2011
This is indeed a bug, which only will happen for a 1-orbital systems such as H2. We're fixing this and the correction will be available in the development release of January.

Bert

  • Guest -
12:10:39 AM PST - Sat, Jan 22nd 2011
Thank you!

Guo


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