I am doing TDDFT calculations for (80+61=)141 atoms and in total, around 7000 electrons. How to know the approximate time required for this calculation using 1,2 or 3 nodes having 8 processors (Intel Xeon E5440, 2.83GHz) each?
My input code is --
start withdna8
TITLE "withdna8"
GEOMETRY "system" units angstroms nocenter noautoz noautosym
Au 0.000000 0.000000 0.000000
Au 0.000000 0.000000 2.883758
Au 2.497408 0.000000 1.441879
Au 2.497408 0.000000 -1.441879
Au 0.000000 0.000000 -2.883758
Au -2.497408 0.000000 -1.441879
Au -2.497408 0.000000 1.441879
Au 0.832469 2.354579 1.441879
Au 0.832469 2.354579 -1.441879
Au -1.664939 2.354579 0.000000
Au 0.000000 4.709157 0.000000
Au 0.000000 4.709157 2.883758
Au 2.497408 4.709157 1.441879
Au 2.497408 4.709157 -1.441879
Au 0.000000 4.709157 -2.883758
Au -2.497408 4.709157 -1.441879
Au -2.497408 4.709157 1.441879
Au 0.832469 7.063736 1.441879
Au 0.832469 7.063736 -1.441879
Au -1.664939 7.063736 0.000000
Au 0.000000 9.418315 0.000000
Au 0.000000 9.418315 2.883758
Au 2.497408 9.418315 1.441879
Au 2.497408 9.418315 -1.441879
Au 0.000000 9.418315 -2.883758
Au -2.497408 9.418315 -1.441879
Au -2.497408 9.418315 1.441879
Au 0.832469 11.772894 1.441879
Au 0.832469 11.772894 -1.441879
Au -1.664939 11.772894 0.000000
Au 0.000000 14.127473 0.000000
Au 0.000000 14.127473 2.883758
Au 2.497408 14.127473 1.441879
Au 2.497408 14.127473 -1.441879
Au 0.000000 14.127473 -2.883758
Au -2.497408 14.127473 -1.441879
Au -2.497408 14.127473 1.441879
Au 0.832469 16.482052 1.441879
Au 0.832469 16.482052 -1.441879
Au -1.664939 16.482052 0.000000
Au 0.000000 -15.399999 0.000000
Au 0.000000 -15.399999 2.883758
Au 2.497408 -15.399999 1.441879
Au 2.497408 -15.399999 -1.441879
Au 0.000000 -15.399999 -2.883758
Au -2.497408 -15.399999 -1.441879
Au -2.497408 -15.399999 1.441879
Au 0.832469 -17.754580 1.441879
Au 0.832469 -17.754580 -1.441879
Au -1.664939 -17.754580 0.000000
Au 0.000000 -20.109158 0.000000
Au 0.000000 -20.109158 2.883758
Au 2.497408 -20.109158 1.441879
Au 2.497408 -20.109158 -1.441879
Au 0.000000 -20.109158 -2.883758
Au -2.497408 -20.109158 -1.441879
Au -2.497408 -20.109158 1.441879
Au 0.832469 -22.463736 1.441879
Au 0.832469 -22.463736 -1.441879
Au -1.664939 -22.463736 0.000000
Au 0.000000 -24.818316 0.000000
Au 0.000000 -24.818316 2.883758
Au 2.497408 -24.818316 1.441879
Au 2.497408 -24.818316 -1.441879
Au 0.000000 -24.818316 -2.883758
Au -2.497408 -24.818316 -1.441879
Au -2.497408 -24.818316 1.441879
Au 0.832469 -27.172895 1.441879
Au 0.832469 -27.172895 -1.441879
Au -1.664939 -27.172895 0.000000
Au 0.000000 -29.527473 0.000000
Au 0.000000 -29.527473 2.883758
Au 2.497408 -29.527473 1.441879
Au 2.497408 -29.527473 -1.441879
Au 0.000000 -29.527473 -2.883758
Au -2.497408 -29.527473 -1.441879
Au -2.497408 -29.527473 1.441879
Au 0.832469 -31.882051 1.441879
Au 0.832469 -31.882051 -1.441879
Au -1.664939 -31.882051 0.000000
O -0.938000 -10.882500 0.744000
H -0.926000 -10.375500 1.559000
C 0.352000 -11.497499 0.604000
H 0.354000 -12.095500 -0.307000
H 0.514000 -12.160500 1.454000
C 1.438000 -10.439500 0.544000
H 2.411000 -10.930500 0.516000
C 1.326000 -9.325500 1.584000
H 0.294000 -9.049500 1.800000
C 2.080000 -8.190500 0.914000
H 1.659000 -7.319500 1.417000
H 3.112000 -8.434500 1.164000
C 1.683000 -8.377501 -0.546000
H 2.511000 -8.148500 -1.216000
O 1.357000 -9.745501 -0.726000
O 1.908000 -9.679501 2.844000
H 2.836000 -9.866500 2.687000
N 0.505000 -7.569500 -0.969000
C 0.537000 -6.267500 -1.427000
N 1.636000 -5.481500 -1.578000
C 1.288000 -4.284500 -2.042000
H 2.157000 -3.655500 -2.163000
N 0.036000 -3.799500 -2.360000
C -1.084000 -4.639500 -2.191000
C -0.851000 -5.941500 -1.703000
N -1.708000 -7.012500 -1.423000
C -0.907000 -7.956500 -0.995000
H -1.310000 -8.914500 -0.701000
N -2.305000 -4.180500 -2.496000
H -2.418000 -3.239500 -2.844000
H -3.112000 -4.775500 -2.378000
end
set geometry "system"
BASIS
H library crenbl_ecp
C library crenbl_ecp
O library crenbl_ecp
N library crenbl_ecp
Au library crenbs_ecp
END
ecp
Au library crenbs_ecp
end
dft
xc b3lyp
end
tddft
cis
nroots 2
nosinglet
civecs
grad
root 1
end
end
task tddft gradient
task tddft energy
dplot
densmat nodna.dmat
LimitXYZ
-2.5 2.5 80
-32.0 16.5 20
-2.5 3.0 80
gaussian
output fullcharged.cube
end
task dplot
dplot
densmat nodna.dmat
LimitXYZ
-2.5 2.5 80
8.25 16.5 10
-2.5 3.0 80
gaussian
output rightcharged.cube
end
task dplot
dplot
densmat nodna.dmat
LimitXYZ
-2.5 2.5 80
-32.0 -23.75 10
-2.5 3.0 80
gaussian
output leftcharged.cube
end
task dplot
I want to know the time requirement so that I can choose different basis set or increase the number of nodes as per my requirement.
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