Segmentation fault in NWChem frequency calculation.


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7:24:25 PM PDT - Sun, Oct 28th 2018
Dear All,

I am getting the following errors with a DFT frequency calculation: 

 texas integral default override: limxmem =              25304282

 texas integral default override: limxmem =              25304282

Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.


mpirun noticed that process rank 15 with PID 68544 on node sh-28-03 exited on signal 11 (Segmentation fault).

"nwchem.out.30231958" 34442L, 2260833C

Here is the input file:


start U-2a-2h2O-quintet

echo

  1. scratch_dir /scratch
ecce_print ecce.out
  1. permanent_dir /home/zzhang/nwchem-runs/actinides/uo2-ua1

  1. memory stack 1300 mb heap 100 mb global 600 mb noverify
  2. memory 2000 mb
charge 0
set int:txs:limxmem 25304282
geometry noautoz
U  -0.03322831    -0.00250651     0.02347074

O   0.36491105     0.46274428     2.46041270

O  -1.75536397    -1.24367265    -0.76829477

N  -1.83614918    -2.60114656    -1.07974077

O   1.85241176    -1.02412680     1.18663402

N   2.16069598    -2.36741277     1.30490953

N   0.19752645    -2.55115378     0.05165579

C  -0.76182355    -3.26711518    -0.61411501

C  -0.65292775    -4.75886930    -0.78681618

H  -0.12186737    -4.98631746    -1.72929450

H  -1.66021638    -5.18722545    -0.87893096

C   0.12547663    -5.36746346     0.40398724

H   0.29620510    -6.44040251     0.23596450

H  -0.48116837    -5.27596649     1.32037541

C   1.47386517    -4.63909346     0.60332396

H   2.16041693    -4.88970332    -0.22602739

H   1.97718325    -4.95497061     1.52802260

C   1.26649155    -3.14677901     0.64084231

O   0.40539882    -0.46908562    -2.40657442

O   1.86045762     1.03243618    -1.11644779

N   2.16573408     2.37722177    -1.22321977

O  -1.77280939     1.22798442     0.79390466

N  -1.86663784     2.58504863     1.10367529

N   0.18409993     2.54758384     0.00281776

C   1.25921303     3.14990926    -0.56840317

C   1.45947137     4.64281936    -0.52186055

H   2.12754941     4.89399485     0.32235391

H   1.98026358     4.96351326    -1.43513744

C   0.10367696     5.36387381    -0.34774641

H   0.26499417     6.43770884    -0.17607430

H  -0.48480168     5.26938731    -1.27561341

C  -0.69369509     4.75027362     0.82775952

H  -0.18342467     4.98207794     1.78058794

H  -1.70561863     5.17157449     0.89925992

C  -0.78942988     3.25758367     0.65417663

H   1.25074923     0.02080972    -2.58862922

H  -0.00949654    -0.92939338    -3.16091198

H   1.21159388    -0.01836030     2.65742333

H  -0.06834734     0.91799285     3.20754272
end


  3. set geometry:actlist 7:12 20:31


BASIS spherical
U library "Stuttgart_RLC_ECP"
N library "Stuttgart_RLC_ECP"
C library "Stuttgart_RLC_ECP"
O library "Stuttgart_RLC_ECP"
H library "DZVP_(DFT_Orbital)"
END

ECP
U library "Stuttgart_RLC_ECP"
N library "Stuttgart_RLC_ECP"
C library "Stuttgart_RLC_ECP"
O library "Stuttgart_RLC_ECP"
END

dft
xc xperdew91 perdew91

iterations 1600

CONVERGENCE ncydp 1600

CONVERGENCE ncyds 1600

CONVERGENCE ncysh 1600

CONVERGENCE damp 80

odft

mult 5
  1. vectors input uo2-2ah2-2h2-quintet.movecs
end

driver
MAXITER 600
end

task dft optimize

set fock:mirrmat f
task dft freq


Thank you!

Zhiyong