Test input:
START test2
TITLE "test 2"
memory global 64000 mb stack 2000 mb heap 1500 mb
GEOMETRY "large" noautoz
N -1.18815305 1.64295245 -0.19797254
N -1.71429898 -1.23789933 0.05187672
N 1.71919840 1.24204116 -0.04004607
N 1.19329270 -1.63905228 0.20931043
C -3.39234141 0.55140590 -0.18307121
C -2.55116767 1.67114843 -0.25656255
C -3.00650182 -0.78302079 -0.04065810
C -0.78925710 2.94324537 -0.30799030
C -1.68501065 -2.60423235 0.18366171
C 0.53998837 3.39037732 -0.29831220
C -0.53479978 -3.38669954 0.30417660
C -3.04194847 3.03938524 -0.40944075
C -3.85584599 -1.93945436 0.03744348
H -4.46487217 0.73318080 -0.24273597
C 1.69012467 2.60775608 -0.17760069
C 0.79430625 -2.93942407 0.31589108
C -1.93904510 3.83567875 -0.44172139
C -3.05192907 -3.04745551 0.17375667
C 3.39754200 -0.54765268 0.18864429
C 3.01155038 0.78677082 0.04679689
C 2.55630718 -1.66722017 0.26450348
H 0.70250333 4.46305355 -0.39769395
H -0.69671819 -4.45989306 0.39874007
C 3.05714314 3.05037064 -0.17603592
C 1.94447052 -3.83227883 0.44539478
C 3.86123572 1.94232936 -0.03987541
C 3.04726942 -3.03598779 0.41290904
H 4.47027977 -0.72966109 0.24346725
H -4.08659494 3.33147621 -0.48103833
H -4.94025155 -1.90798531 -0.00573877
H -1.89101055 4.91670010 -0.54524164
H -3.36116456 -4.08450190 0.26140222
H 3.36594506 4.08689492 -0.27078111
H 1.89662799 -4.91366014 0.54552638
H 4.94587903 1.90997603 -0.00360067
H 4.09206136 -3.32832389 0.48106937
H -0.89115074 -0.64366149 0.02720520
H 0.89618219 0.64803626 -0.01343957
END
BASIS "medium" SPHERICAL
* library 6-31+g*
END
echo
###################Production run
set "ao basis" "medium"
set geometry "large"
SCF
vectors output test2.movecs
END
DFT
iterations 100
decomp
direct
XC b3lyp
vectors input test2.movecs
vectors output test2.movecs
END
TASK SCF ENERGY
TASK DFT ENERGY
Run:
mpirun -np 40 (all the processors in the node)
Timings (as reported by nwchem):
Intel scalapack:Total times cpu: 432.4s wall: 452.3s
GCC + openBLAS:Total times cpu: 833.7s wall: 929.8s
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