| 6:05:54 PM PDT - Mon, Jun 24th 2013 |
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Hello,
I am attempting to run a calculation with 8229 embedded point charges. I am aware that I cannot do this in the geometry block and so I am attempting to use the bq block. I encounter errors, however, whether I attempt to list the charges within the .nw file or use a separate bq_charges file. Listing the point charges in the file the calculation ends like this:
Quote:
------------------------------------------------------------------------
bq_input: too many centers 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
7016: 0.371548333333333 9.704969363722501 24.880367686617504 7.311721834400000
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
And using the bq_charges file the calculation ends like this:
Quote:
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* aug-cc-pVDZ all atoms except bq
MA_verify_allocator_stuff: starting scan ...
stack block 'qbq scratch', handle unknown, address 0xdd7e8580:
current right signature 2837656253 != proper right signature 1431655765
stack block 'cbq scra <garbage characters> handle unknown, address 0xdd7f60a0:
current checksum 18410048152472985750 != stored checksum 4600337559855963576
0:Segmentation Violation error, status=: 11
(rank:0 hostname:gellmann.scs.uiuc.edu pid:9218):ARMCI DASSERT fail. signaltrap.c:SigSegvHandler():301 cond:0
0: ARMCI aborting 0 (0).
The text of the latter input file is as follows:
Quote: start bq_file
title "bq_file"
set bq:max_nbq 10000
echo
memory 6400 mb
geometry units angstrom nocenter noautoz
symmetry c1
O -1.005597595777500 -0.578717835982500 -1.279109106900000
H -0.168275665377499 -0.146901774682500 -1.590554632600000
H -1.032021380477500 -0.549630633582500 -0.287324590500000
end
basis
* library aug-cc-pVDZ except bq
end
bq
load bq_charges
end
scf
thresh 1.0e-10
tol2e 0.1e-10
maxiter 400
noprint "final vectors analysis" "mulliken"
singlet
rhf
end
task scf energy
geometry units angstrom nocenter noautoz
symmetry c1
O -1.005597595777500 -0.578717835982500 -1.279109106900000
H -0.168275665377499 -0.146901774682500 -1.590554632600000
H -1.032021380477500 -0.549630633582500 -0.287324590500000
end
esp
recalculate
end
task esp
Does anyone know what the problem may be?
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