Hi,
I'm trying to run a DFT single point calculation for 95 atoms Silicon cluster using cgmin on 640 processors. I end up getting the following error message.
534:Segmentation Violation error, status=: 11
(rank:534 hostname:nyx5727.arc-ts.umich.edu pid:19022):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/signaltrap.c:SigSegvHandler():315 cond:0
The input script is as follows:
start Si_2x2x2_pc3_QC_scratch
title "Si 2x2x2 QC scratch in pc-3 basis set"
memory total 4000 mb
geometry units au
Si -10.26 -10.26 -10.26
Si 0 -10.26 -10.26
Si 10.26 -10.26 -10.26
Si -5.13 -5.13 -10.26
Si 5.13 -5.13 -10.26
Si -10.26 0 -10.26
Si 0 0 -10.26
Si 10.26 0 -10.26
Si -5.13 5.13 -10.26
Si 5.13 5.13 -10.26
Si -10.26 10.26 -10.26
Si 0 10.26 -10.26
Si 10.26 10.26 -10.26
Si -5.13 -10.26 -5.13
Si 5.13 -10.26 -5.13
Si -10.26 -5.13 -5.13
Si 0 -5.13 -5.13
Si 10.26 -5.13 -5.13
Si -5.13 0 -5.13
Si 5.13 0 -5.13
Si -10.26 5.13 -5.13
Si 0 5.13 -5.13
Si 10.26 5.13 -5.13
Si -5.13 10.26 -5.13
Si 5.13 10.26 -5.13
Si -10.26 -10.26 0
Si 0 -10.26 0
Si 10.26 -10.26 0
Si -5.13 -5.13 0
Si 5.13 -5.13 0
Si -10.26 0 0
Si 0 0 0
Si 10.26 0 0
Si -5.13 5.13 0
Si 5.13 5.13 0
Si -10.26 10.26 0
Si 0 10.26 0
Si 10.26 10.26 0
Si -5.13 -10.26 5.13
Si 5.13 -10.26 5.13
Si -10.26 -5.13 5.13
Si 0 -5.13 5.13
Si 10.26 -5.13 5.13
Si -5.13 0 5.13
Si 5.13 0 5.13
Si -10.26 5.13 5.13
Si 0 5.13 5.13
Si 10.26 5.13 5.13
Si -5.13 10.26 5.13
Si 5.13 10.26 5.13
Si -10.26 -10.26 10.26
Si 0 -10.26 10.26
Si 10.26 -10.26 10.26
Si -5.13 -5.13 10.26
Si 5.13 -5.13 10.26
Si -10.26 0 10.26
Si 0 0 10.26
Si 10.26 0 10.26
Si -5.13 5.13 10.26
Si 5.13 5.13 10.26
Si -10.26 10.26 10.26
Si 0 10.26 10.26
Si 10.26 10.26 10.26
Si -2.565 -2.565 -2.565
Si -2.565 -2.565 7.695
Si -2.565 7.695 -2.565
Si -2.565 7.695 7.695
Si 7.695 -2.565 -2.565
Si 7.695 -2.565 7.695
Si 7.695 7.695 -2.565
Si 7.695 7.695 7.695
Si -2.565 -7.695 -7.695
Si -2.565 -7.695 2.565
Si -2.565 2.565 -7.695
Si -2.565 2.565 2.565
Si 7.695 -7.695 -7.695
Si 7.695 -7.695 2.565
Si 7.695 2.565 -7.695
Si 7.695 2.565 2.565
Si -7.695 -2.565 -7.695
Si -7.695 -2.565 2.565
Si -7.695 7.695 -7.695
Si -7.695 7.695 2.565
Si 2.565 -2.565 -7.695
Si 2.565 -2.565 2.565
Si 2.565 7.695 -7.695
Si 2.565 7.695 2.565
Si -7.695 -7.695 -2.565
Si -7.695 -7.695 7.695
Si -7.695 2.565 -2.565
Si -7.695 2.565 7.695
Si 2.565 -7.695 -2.565
Si 2.565 -7.695 7.695
Si 2.565 2.565 -2.565
Si 2.565 2.565 7.695
end
basis
Si library pc-3
end
dft
xc slater 1.0 perdew81 1.0
iterations 100
direct
convergence density 1.0e-6
mult 1
cgmin
decomp
print "convergence" "final vectors analysis"
end
task dft energy
print "total time" "ma stats"
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