Hello
I want to compute static polartizablity of Na+
I am using development version with following info
nwchem branch = Development
nwchem revision = 24322
ga revision = 10386
I have used following input file
echo
start Na
title "Na"
memory stack 800 mb heap 100 mb global 1500 mb noverify
permanent_dir .
scratch_dir /tmp
geometry
symmetry d2h
Na 0.000000 0.000000 0.000000
end
CHARGE 1
basis "adz" spherical noprint
* library aug-cc-pvdz
end
basis "dadz" spherical noprint
* library d-aug-cc-pvdz
end
basis "datz" spherical noprint
* library d-aug-cc-pvtz
end
set "ao basis" "adz"
set int:acc_std 1d-20
scf
rhf
singlet
semidirect memsize 100000000 filesize 1000000
thresh 1e-10
tol2e 1e-16
maxiter 100000
print "final evals"
end
tce
- freeze atomic
ccsd
thresh 1e-10
maxiter 10000
io ga
2eorb
2emet 12
tilesize 32
attilesize 32
diis 8
diis2 8
diis3 8
lshift 0.1 # CC-T
lshiftl 0.1 # CC-Lambda
lshift2 0.4 0.2 # CC-LR
lshift3 0.5 0.2 # CC-IR
end
set tce:lineresp T
set tce:afreq 0.0
set tce:respaxis T F F
task tce energy
but the job terminate with error.
Integral file = /tmp/Na.aoints.00
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 1525 Max. records in file = 14
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
Fock matrix recomputed
1-e file size = 141
1-e file name = /tmp/Na.f1
Cpu & wall time / sec 0.3 0.5
4-electron integrals stored in orbital form
1:Floating Point Exception error, status=: 8
(rank:1 hostname:thnec169 pid:18855):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/signaltrap.c:SigFpeHandler():249 cond:0
rank 1 in job 1 thnec169_45791 caused collective abort of all ranks
exit status of rank 1: killed by signal 9
Is this a bug or some error in my input file?
I tried to tune so many parameter but i get same error.
Regards
Vivekanand
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