Hello Nwchem users
I have following input
title "cubane CCSD/cc-pVDZ hessian"
memory stack 500 mb heap 500 mb global 22000 mb
geometry
symmetry C2v
H 2.05734129 -1.32981120 0.02496974
C 1.09520984 -0.79607173 -0.03872782
H 2.05734129 1.32981120 0.02496974
C 1.09520984 0.79607173 -0.03872782
H 0.00000000 -1.59258557 -2.05035614
C 0.00000000 -1.20794408 -1.02589691
H 0.00000000 1.59258557 -2.05035614
C 0.00000000 1.20794408 -1.02589691
H 0.00000000 -1.45028854 1.97989592
C 0.00000000 -0.78106969 1.10677261
H 0.00000000 1.45028854 1.97989592
C 0.00000000 0.78106969 1.10677261
H -2.05734129 -1.32981120 0.02496974
C -1.09520984 -0.79607173 -0.03872782
H -2.05734129 1.32981120 0.02496974
C -1.09520984 0.79607173 -0.03872782
end
basis spherical
H library cc-pVDZ
C library cc-pVDZ
end
scf
direct
end
tce
mkccsd
2emet 1
freeze atomic
end
mrccdata
root 1
nref 2
22222222222222222222222222220
22222222222222222222222222202
end
task tce freq
I ran it on my personal 4-core computer and
get the following benchmarks
Symmetry of references
Ref. 1 sym:a
Ref. 2 sym:a
MR MkCCSD, version 1.0
Heff
=============================================
0 1 -664.87322151 0.09099694
0 2 0.09099694 -664.79730579
Eigenvalues (real and imaginary)
=============================================
-664.933860013217 0.00000000
-664.736667291187 0.00000000
Left eigenvectors
=============================================
1 -0.83216055 -0.55453478
2 0.55453478 -0.83216055
Right eigenvectors
=============================================
VR 1 -0.83216055 -0.55453478
VR 2 0.55453478 -0.83216055
Target root: 1
MkCC iter. # 1 -664.9338600132171 -307.3328942731508 -664.9338600132171
ddot R: 0.049763349351 1.692918082150
Iter cpu 236.1 315.6 1
I ran it on Kogence 128-core instance
https://kogence.com/app/jobs/files/list/-632%5ETransition_state_of_Cubane_and_azo-Cubane_t....
and have got
Symmetry of references
Ref. 1 sym:a
Ref. 2 sym:a
MR MkCCSD, version 1.0
Heff
=============================================
0 1 -664.87322151 0.09099694
0 2 0.09099694 -664.79730579
Eigenvalues (real and imaginary)
=============================================
-664.933860013248 0.00000000
-664.736667291216 0.00000000
Left eigenvectors
=============================================
1 -0.83216055 -0.55453478
2 0.55453478 -0.83216055
Right eigenvectors
=============================================
VR 1 -0.83216055 -0.55453478
VR 2 0.55453478 -0.83216055
Target root: 1
MkCC iter. # 1 -664.9338600132476 -307.3328942731813 -664.9338600132476
ydot R: 0.043047295224 1.692940929883
Iter cpu 3.7 64.3 1
128-core isn't faster 32 times, it faster only 5 times.
Why this happens?
Best Vladimir.
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