From NWChem
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| 6:43:02 AM PST - Sun, Feb 26th 2012 |
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Dear NWChem developers:
I am trying to run a B3LYP-D3/6-31+G* frequency calculation using NWChem 6.1. However, the calculation fails at the following stage:
NWChem CPHF Module
------------------
scftype = RHF
nclosed = 56
nopen = 0
variables = 11984
# of vectors = 87
tolerance = 0.10D-03
level shift = 0.00D+00
max iterations = 50
max subspace = 870
SCF residual: 1.99250273689487209E-005
Iterative solution of linear equations
No. of variables 11984
No. of equations 87
Maximum subspace 870
Iterations 50
Convergence 1.0D-04
Start time 9400.8
iter nsub residual time
---- ------ -------- ---------
ga_create_atom_blocked: gdens1
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ga_create_atom_blocked: ga_create_irreg 270
------------------------------------------------------------------------
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current input line :
47: task dft freq
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------------------------------------------------------------------------
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For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
0:0:ga_create_atom_blocked: ga_create_irreg:: 27Last System Error Message from Task 0:: Numerical result out of range
application called MPI_Abort(comm=0x84000007, 270) - process 0
Last System Error Message from Task 1:: Numerical result out of range
application called MPI_Abort(comm=0x84000004, 270) - process 1
0
(rank:0 hostname:heim pid:10431):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
ga_create_atom_blocked: ga_create_irreg 270
------------------------------------------------------------------------
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current input line :
0:
------------------------------------------------------------------------
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------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
My input file is as follows:
scratch_dir /scr/stigrs
title "OP1"
charge 0
geometry units angstroms
P -0.38173424 -1.73592223 -0.16776375
O -1.61296168 -2.53367124 -0.23213751
O 0.74759420 -2.32547072 0.81238826
C 0.85416943 -3.74210448 0.95267626
F 0.40396494 -1.78686291 -1.56999075
N -0.51221405 -0.16831434 0.19155551
C 0.42559646 0.73518493 0.15370000
C 1.83032782 0.44293542 -0.29536005
N 0.10165908 1.98429042 0.53396759
C 0.98298121 3.13145831 0.35684474
C -1.26560318 2.23629211 0.98595990
C -2.22438537 2.51054836 -0.15887181
C 1.18602343 3.53702715 -1.09458028
H -0.13204699 -4.18407067 1.09769949
H 1.47932041 -3.91933397 1.82553751
H 1.32547120 -4.17552655 0.06796393
H 2.54696917 1.22115888 -0.04576492
H 1.83379366 0.29005592 -1.37636062
H 2.15142727 -0.49380486 0.16018870
H -1.22780458 3.07907715 1.67903524
H -1.59248711 1.35548787 1.53607705
H -1.95398834 3.41767250 -0.70380127
H -3.23898511 2.63841980 0.22479122
H -2.22423481 1.66482094 -0.84776136
H 1.82648873 4.42036694 -1.15099466
H 0.23370214 3.77308469 -1.57093964
H 1.65992567 2.73955847 -1.66873904
H 1.94334996 2.94077991 0.84188781
H 0.52885129 3.95642992 0.90616088
end
basis spherical
* library 6-31+G*
end
dft
xc b3lyp
disp vdw 3
convergence energy 1d-8
end
hessian
thresh 1d-8
end
title "B3LYP-D3/6-31+G* frequency calculation"
task dft freq
Thank you for any feedback.
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