Hello all! I am trying to run a PSPW calculation. My input file is below. I encounter the error:
.0:Terminate signal was sent, status=: 15
(rank:0 hostname:compute-0-6.local pid:14674):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/signaltrap.c:SigTermHandler():472 cond:0
Last System Error Message from Task 0:: Numerical result out of range
I am not sure how to rectify this issue. Your help is greatly appreciated. Thanks in advanced.
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title "Pd6Ni2_M03 cluster"
start Pd6Ni2_M03
permanent_dir /student/chemistry/shenna/MODEL/Pd6Ni2/M03/tmp
scratch_dir /student/chemistry/shenna/MODEL/Pd6Ni2/M03/tmp
echo
geometry noautosym units angstrom
Pd 0.12209556 -0.00112206 1.68915133
Ni -2.25960923 0.67100966 0.78333301
Pd 1.48082373 -1.76003559 0.52544050
Ni 2.32306064 0.73691841 0.47963214
Pd -0.96453290 -1.43379164 -0.10284034
Pd -0.04628554 1.68331691 -0.18016797
Pd 0.88623357 -0.30363441 -1.45569271
Pd -1.54178582 0.40733872 -1.73885597
end
ecce_print /student/chemistry/shenna/MODEL/Pd6Ni2/M03/ecce.out
nwpw
simulation_cell
lattice_vectors
2.000000e+01 0.000000e+00 0.000000e+00
0.000000e+00 2.000000e+01 0.000000e+00
0.000000e+00 0.000000e+00 2.000000e+01
end
np_dimensions -1 -1
tolerances 1e-7 1e-7
end
driver
maxiter 999
end
task pspw optimize
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