Hi,
I used SMP system with 12 core and 48GB RAM. I used 7.0.1 newest version of NWChem.
I got following error:
Parallel integral file used 42160 records with 0 large values
HESSIAN: the one electron contributions are done in 20.8s
uhf_fock_setup: could not allocate g_fock2 555
current input line :
76: task dft freq
For more information see the NWChem manual at
https://github.com/nwchemgit/nwchem/wiki
this is my input:
charge 0
scratch_dir /home/reza/runs/pour/nwchem/scr
geometry units angstrom
symmetry c1
C -1.01957000 1.02370000 -0.13512000
C 0.33576000 0.99882000 -0.53399000
C 1.03113000 2.22719000 -0.63657000
C 0.39193000 3.43245000 -0.34550000
C -0.97108000 3.49341000 0.05871000
C -1.63569000 2.24003000 0.13501000
H -1.62977000 0.12463000 -0.06705000
H 2.07807000 2.23852000 -0.92767000
H 0.98198000 4.35031000 -0.39847000
N -1.64117000 4.70090000 0.30430000
F -2.97443000 2.19562000 0.44286000
N 0.95964000 -0.24850000 -0.79030000
C -1.06084000 5.96842000 -0.18209000
C -2.18194000 7.01061000 -0.33479000
C -3.48680000 5.97782000 1.33559000
C -2.42191000 4.89098000 1.54791000
O -2.90369000 7.21295000 0.89261000
H -0.28476000 6.34800000 0.50632000
H -0.58968000 5.80026000 -1.15926000
H -1.73735000 5.20307000 2.36189000
H -2.90496000 3.95280000 1.83934000
H -4.23864000 5.62450000 0.60184000
H -3.99277000 6.19947000 2.28701000
H -1.74690000 7.98508000 -0.59941000
H -2.88051000 6.69697000 -1.13591000
C 2.08529000 -0.44512000 -1.61178000
C 1.50320000 -2.52153000 -0.73102000
C 0.35592000 -1.53111000 -0.41720000
O 2.35772000 -1.80416000 -1.66322000
O 2.74280000 0.37646000 -2.21273000
C 2.29530000 -2.94190000 0.52657000
H 1.13119000 -3.40841000 -1.26762000
N 3.45690000 -3.76673000 0.22418000
H 3.32583000 -4.61227000 -0.32241000
C 4.75519000 -3.35423000 0.49741000
O 5.00635000 -2.31998000 1.11765000
C 5.85242000 -4.27889000 -0.02847000
H 6.58961000 -4.43880000 0.76891000
H 6.36431000 -3.76738000 -0.85686000
H 5.48521000 -5.25078000 -0.38671000
H 2.67397000 -2.05514000 1.05530000
H 1.60291000 -3.47688000 1.20222000
H -0.54157000 -1.74619000 -1.02327000
H 0.07641000 -1.54128000 0.64748000
O 0.51353986 -4.62268803 -1.99090136
H 0.09934503 -5.37158073 -2.46941047
end
basis
end
dft
grid coarse
mult 2
xc new pbe0 maxima
semidirect
iterations 2000
end
task dft freq
Any Help?
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