Hello.
I been trying to run a calculation with a relatively big structure (see input file) but, when I checked the wall and the CPU times there is a difference roughly of 2X the wall time. The calculation was initially performed in semidirect mode DFT, I thought that it may be the problem so I switched to direct but did not work either.
CPU : AMD FX 8150
RAM : 16GB
start m3
charge 0
memory heap 1000 mb stack 1000 mb global 2000 mb total 4000 mb
geometry units angstroms
C 0.26288924 2.05335770 -2.41437049
C 1.48317563 2.19349886 -1.73969757
C 1.51239146 2.74466222 -0.45156429
C 0.32132107 3.15568582 0.16189547
C -0.89896545 3.01554363 -0.51277700
C -0.92818149 2.46437857 -1.80090955
H 0.24058225 1.63253176 -3.39788862
H 2.39258444 1.87967433 -2.20808819
H 0.34362826 3.57651344 1.14541289
H -1.80837404 3.32936999 -0.04438717
H -1.85989756 2.35737504 -2.31603614
Si 3.20167023 2.93866190 0.48240646
C 3.10944263 4.46584022 1.67522683
H 4.04115824 4.57284005 2.19035503
H 2.91235898 5.35082409 1.10701773
H 2.32394288 4.31616622 2.38620351
C 3.55899947 1.33411171 1.51261736
H 3.60986727 0.49180202 0.85472158
H 4.49071508 1.44111153 2.02774555
H 2.77349972 1.18443771 2.22359403
C 4.62584734 3.21003345 -0.80665406
H 5.55756295 3.31703327 -0.29152586
H 4.67671514 2.36772376 -1.46454984
H 4.42876369 4.09501732 -1.37486317
O 8.00459177 3.10509648 2.99603334
H 7.68413719 4.01003061 2.99778807
Si 9.83459177 3.10509648 2.99603334
H 10.32459134 1.71916914 2.99361462
H 10.32459134 3.80015513 1.79699460
H 10.32459203 3.79596519 4.19749086
end
basis
H library 6-311+G**
C library 6-311+G**
O library 6-311+G**
Si library lanl2dz_ecp
end
ecp
Si library lanl2dz_ecp
end
driver
maxiter 100
end
dft
mult 1
xc b3lyp
disp vdw 3
maxiter 200
end
task dft optimize
task dft frequencies
any ideas of what may be the problem?
Thanks!
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