ZORA fails with external point charges

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Hi,
I am trying to investigate the effect of external field (through point charges) on magnetic properties (NMR shielding and hyperfine coupling). My job works fine without external charges but it crashes in ZORA module when external charges are requested with MA allocation error even for something as small as CH3:


  Commencing ZORA Property Calculations
-------------------------------------
MA_verify_allocator_stuff: starting scan ...
stack block 'get_chi_centers_ga:buf', handle 41, address 0x4e90be68:
current left signature 1076135590 != proper left signature 2863311530
MA_verify_allocator_stuff: scan completed
------------------------------------------------------------------------
get_chi_centers_ga: pop failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
102: task dft property
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
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:get_chi_centers_ga: pop failed:: -1
(rank:0 hostname:c557-103.stampede.tacc.utexas.edu pid:99996):ARMCI DASSERT fail. ../../ga-5- 3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
TACC: MPI job exited with code: 1
TACC: Shutdown complete. Exiting.


Here is the input file:

title "NMR -  Silicon:donor"
echo
memory total 1900 mb
scratch_dir .
permanent_dir .
start Si_donor
#-------------- geometry & basis -----------
geometry system units angstroms nocenter noautoz noautosym
symmetry c1
c +0.00000000 +0.00000000 +0.00000000
h -0.21385373 +0.98738914 +0.39826283
h -0.78597592 -0.69448290 +0.28059107
h +0.09050298 +0.04455726 -1.08102723
bq1 5.430941 5.430941 105.430941 charge 50
bq2 5.430941 5.430941 -94.569059 charge -50
end
set geometry "system"
basis ; * library cc-pvdz  ; end
#----------------- setup ZORA calcs----------
relativistic
zora on
zora:cutoff_NMR 1d-8
zora:cutoff 1d-30
end
#------------------ DFT calcs ----------------------
dft
odft  ; mult 2
xc b3lyp ; direct  ; maxiter 2000
print "final vector analysis"
print "mulliken ao"
mulliken
vectors output mos.movecs
end
task dft energy
#------- magnetic properties, NMR, hyperfine coupling ------------
property
gshift  ; hyperfine ; shielding
end
task dft property


I would appreciate any suggestion. I am currently using nwchem 6.5.

Jacek
Edited On 4:56:45 PM PST - Thu, Mar 3rd 2016 by Jacekj

Forum Vet
Threads 9
Posts 1536
Jacek,
If the point charges are moved out the geometry block to the bq block, the calculation does not crash


  geometry system units angstroms nocenter noautoz noautosym
    symmetry c1
   c +0.00000000   +0.00000000     +0.00000000
   h -0.21385373   +0.98738914     +0.39826283
   h -0.78597592   -0.69448290     +0.28059107
   h +0.09050298   +0.04455726     -1.08102723
end
bq
  5.430941   5.430941 105.430941 50.
  5.430941   5.430941 -94.569059  50.
end
Edited On 4:04:52 PM PST - Fri, Mar 4th 2016 by Edoapra


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