Minnesota density functionals crash w/NWXC and shielding properties

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I'm trying to use the Minnesota density functionals to calculate shielding properties. They didn't work before because second derivatives were not available for these functionals. I thought that NWXC variants in NWChem 6.6 would permit these calculations to work.

echo
start molecule
title "methyl acetate new_m06"

charge 0
geometry units angstroms print xyz
 symmetry c1
 C                    -0.20303716     0.60776819     0.00000000
 C                     0.06218434    -1.81785023     0.00000000
 C                     1.30579009     0.72008810     0.00000000
 H                    -0.63926924    -2.65624398     0.00000000
 H                     0.69073821    -1.87801493     0.89782106
 H                     0.69073821    -1.87801493    -0.89782106
 H                     1.56762049     1.78053434     0.00000000
 H                     1.74327507     0.24209262    -0.88554774
 H                     1.74327507     0.24209262     0.88554774
 O                    -0.94067024     1.55858325     0.00000000
 O                    -0.74955206    -0.64124240     0.00000000
end

basis spherical
 * library cc-pvdz
end

dft
 xc new m06
end

property
 shielding 9 1 2 3 4 5 6 7 8 9
end

task dft property


I have tried "xc new...", "xc new autodiff...", and "xc new maxima..." variants. Each attempt terminates with an error like this:

...

          -----------------------------------------
          Chemical Shielding Tensors (GIAO, in ppm)
          -----------------------------------------

Last System Error Message from Task 0:: Numerical result out of range
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 4 DUP FROM 0 
with errorcode 11.

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.
--------------------------------------------------------------------------
MA_verify_allocator_stuff: starting scan ...
stack block 'Mmat', handle 79, address 0x103219c68:
	current right signature 0 != proper right signature 1431655765
0:Segmentation Violation error, status=: 11
(rank:0 hostname:mbe-laptop pid:32244):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/signaltrap.c:SigSegvHandler():315 cond:0


P.S. I thought I posted a question about this same issue a few months ago but I'm currently unable to find it.

Forum Vet
Threads 9
Posts 1572
The NWXC module is still a work in progress

http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1803/Beta_version_of_NWChem_6.6_a...


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