Edo,
I get four geometry steps for both 6.1.1 and 6.3.
The 'benchmark' is the benzene dft optimization in my first post in this thread. It's not much of a benchmark, but I have used it extensively in the past to do quick tests. I'll be happy to run a longer, better one -- with SOCKETS at the moment it's a difference of mere seconds.
Example (AMD FX 8150, 8 cores, 32 gb, ACML 5.3.1 (int, fma4, gfortran)) using 6.1.1
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -230.08801905 0.0D+00 0.07175 0.01289 0.00000 0.00000 12.5
@ 1 -230.10026114 -1.2D-02 0.01388 0.00296 0.03473 0.13124 21.3
@ 2 -230.10088594 -6.2D-04 0.00276 0.00056 0.01271 0.03164 32.8
@ 3 -230.10091297 -2.7D-05 0.00009 0.00002 0.00139 0.00502 40.0
@ 4 -230.10091305 -7.9D-08 0.00002 0.00000 0.00010 0.00029 44.6
@ 4 -230.10091305 -7.9D-08 0.00002 0.00000 0.00010 0.00029 44.6
Example using 6.3 without specifying SOCKETS
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -230.08801906 0.0D+00 0.07175 0.01289 0.00000 0.00000 38.2
@ 1 -230.10023344 -1.2D-02 0.01700 0.00285 0.03171 0.12027 89.2
@ 2 -230.10089367 -6.6D-04 0.00258 0.00048 0.01180 0.03599 117.1
@ 3 -230.10091297 -1.9D-05 0.00015 0.00003 0.00162 0.00529 164.1
@ 4 -230.10091306 -9.2D-08 0.00001 0.00000 0.00014 0.00035 191.5
@ 4 -230.10091306 -9.2D-08 0.00001 0.00000 0.00014 0.00035 191.5
Example using 6.3 while specifying SOCKETS:
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -230.08801906 0.0D+00 0.07175 0.01289 0.00000 0.00000 12.5
@ 1 -230.10028794 -1.2D-02 0.01611 0.00278 0.03101 0.12160 27.3
@ 2 -230.10089384 -6.1D-04 0.00270 0.00048 0.01079 0.03564 35.6
@ 3 -230.10091290 -1.9D-05 0.00026 0.00005 0.00124 0.00482 49.6
@ 4 -230.10091306 -1.7D-07 0.00000 0.00000 0.00019 0.00048 58.0
@ 4 -230.10091306 -1.7D-07 0.00000 0.00000 0.00019 0.00048 58.0
Edit: the above was obviously the number of DFT optimisation steps, not the SCF iterations that you asked for. There's a difference here:
6.1.1 does 9, 7, 6, 4, 5 and 2 SCF iterations.
6.3 does 10, 8, 7, 7, 7, 7 and 7 SCF iterations.
(note: I've repeated the calcs so often that the output below might not be from the exact same run as the output above)
6.1.1
d= 0,ls=0.0,diis 1 -230.1846873327 -4.34D+02 1.53D-02 2.12D+00 2.1
d= 0,ls=0.0,diis 2 -230.0401177850 1.45D-01 1.44D-02 2.62D-01 2.9
d= 0,ls=0.0,diis 3 -229.9189400075 1.21D-01 6.88D-03 1.11D+00 3.7
d= 0,ls=0.0,diis 4 -230.0859601490 -1.67D-01 2.03D-03 1.51D-02 4.5
d= 0,ls=0.0,diis 5 -230.0874343200 -1.47D-03 6.04D-04 4.09D-03 5.3
d= 0,ls=0.0,diis 6 -230.0879684761 -5.34D-04 1.70D-04 3.63D-04 6.1
d= 0,ls=0.0,diis 7 -230.0880070289 -3.86D-05 8.09D-05 8.00D-05 7.0
d= 0,ls=0.0,diis 8 -230.0880181862 -1.12D-05 1.98D-05 6.07D-06 7.8
d= 0,ls=0.0,diis 9 -230.0880190533 -8.67D-07 4.12D-06 1.45D-07 8.6
d= 0,ls=0.0,diis 1 -230.0940137547 -4.32D+02 3.37D-03 2.61D-02 12.3
d= 0,ls=0.0,diis 2 -230.0985355007 -4.52D-03 1.32D-03 1.33D-02 13.2
d= 0,ls=0.0,diis 3 -230.0983868780 1.49D-04 8.98D-04 1.27D-02 14.0
d= 0,ls=0.0,diis 4 -230.1001155261 -1.73D-03 2.72D-04 9.31D-04 14.8
d= 0,ls=0.0,diis 5 -230.1002464623 -1.31D-04 7.14D-05 1.15D-04 15.6
d= 0,ls=0.0,diis 6 -230.1002609443 -1.45D-05 1.96D-05 1.74D-06 16.4
d= 0,ls=0.0,diis 7 -230.1002611376 -1.93D-07 6.88D-06 3.08D-07 17.2
d= 0,ls=0.0,diis 1 -230.1006971476 -4.33D+02 6.87D-04 9.65D-04 21.0
d= 0,ls=0.0,diis 2 -230.1007907138 -9.36D-05 3.24D-04 6.71D-04 21.8
d= 0,ls=0.0,diis 3 -230.1008012839 -1.06D-05 1.84D-04 5.24D-04 22.6
d= 0,ls=0.0,diis 4 -230.1008761633 -7.49D-05 6.07D-05 3.72D-05 23.4
d= 0,ls=0.0,diis 5 -230.1008816761 -5.51D-06 1.01D-05 1.13D-06 24.2
d= 0,ls=0.0,diis 6 -230.1008818053 -1.29D-07 3.79D-06 1.74D-07 25.0
d= 0,ls=0.0,diis 1 -230.1008836620 -4.33D+02 7.86D-05 1.23D-05 26.1
d= 0,ls=0.0,diis 2 -230.1008848385 -1.18D-06 3.70D-05 8.57D-06 26.9
d= 0,ls=0.0,diis 3 -230.1008849763 -1.38D-07 2.07D-05 6.71D-06 27.7
d= 0,ls=0.0,diis 4 -230.1008859360 -9.60D-07 6.90D-06 4.69D-07 28.5
d= 0,ls=0.0,diis 1 -230.1009013337 -4.33D+02 1.36D-04 4.95D-05 32.2
d= 0,ls=0.0,diis 2 -230.1009089686 -7.63D-06 6.20D-05 3.09D-05 33.0
d= 0,ls=0.0,diis 3 -230.1009089399 2.87D-08 4.18D-05 2.70D-05 33.8
d= 0,ls=0.0,diis 4 -230.1009127547 -3.81D-06 1.09D-05 1.57D-06 34.7
d= 0,ls=0.0,diis 5 -230.1009129705 -2.16D-07 2.91D-06 2.17D-07 35.5
d= 0,ls=0.0,diis 1 -230.1009130375 -4.33D+02 2.05D-05 1.19D-07 39.2
d= 0,ls=0.0,diis 2 -230.1009130490 -1.15D-08 3.57D-06 9.41D-08 40.0
6.3 (sockets):
d= 0,ls=0.0,diis 1 -230.1846873327 -4.34D+02 1.53D-02 2.12D+00 1.7
d= 0,ls=0.0,diis 2 -230.0401171170 1.45D-01 1.44D-02 2.62D-01 2.4
d= 0,ls=0.0,diis 3 -229.9189392569 1.21D-01 6.88D-03 1.11D+00 3.2
d= 0,ls=0.0,diis 4 -230.0859593631 -1.67D-01 2.02D-03 1.51D-02 4.0
d= 0,ls=0.0,diis 5 -230.0874336088 -1.47D-03 6.05D-04 4.09D-03 4.7
d= 0,ls=0.0,diis 6 -230.0879684673 -5.35D-04 2.03D-04 3.63D-04 5.5
d= 0,ls=0.0,diis 7 -230.0880070291 -3.86D-05 2.52D-04 7.99D-05 6.3
d= 0,ls=0.0,diis 8 -230.0879494068 5.76D-05 1.54D-04 4.63D-04 7.0
d= 0,ls=0.0,diis 9 -230.0880181652 -6.88D-05 2.67D-05 6.27D-06 7.8
d= 0,ls=0.0,diis 10 -230.0880190566 -8.91D-07 3.58D-06 1.37D-07 8.6
d= 0,ls=0.0,diis 1 -230.0936723836 -4.33D+02 3.20D-03 2.75D-02 12.2
d= 0,ls=0.0,diis 2 -230.0984010434 -4.73D-03 1.37D-03 1.42D-02 13.0
d= 0,ls=0.0,diis 3 -230.0982162514 1.85D-04 9.29D-04 1.38D-02 13.8
d= 0,ls=0.0,diis 4 -230.1001000219 -1.88D-03 2.75D-04 9.56D-04 14.5
d= 0,ls=0.0,diis 5 -230.1002342285 -1.34D-04 7.22D-05 1.19D-04 15.3
d= 0,ls=0.0,diis 6 -230.1002491001 -1.49D-05 1.96D-05 1.73D-06 16.1
d= 0,ls=0.0,diis 7 -230.1002492881 -1.88D-07 1.65D-05 3.35D-07 16.9
d= 0,ls=0.0,diis 8 -230.1002492104 7.77D-08 9.64D-06 8.94D-07 17.6
d= 0,ls=0.0,diis 1 -230.1002121452 -4.33D+02 3.33D-04 3.14D-04 18.6
d= 0,ls=0.0,diis 2 -230.1002675856 -5.54D-05 1.43D-04 1.58D-04 19.3
d= 0,ls=0.0,diis 3 -230.1002652577 2.33D-06 9.86D-05 1.54D-04 20.1
d= 0,ls=0.0,diis 4 -230.1002862056 -2.09D-05 2.94D-05 1.11D-05 20.9
d= 0,ls=0.0,diis 5 -230.1002877573 -1.55D-06 7.69D-06 1.40D-06 21.7
d= 0,ls=0.0,diis 6 -230.1002879343 -1.77D-07 1.99D-06 1.61D-08 22.4
d= 0,ls=0.0,diis 7 -230.1002879361 -1.75D-09 1.65D-06 3.26D-09 23.2
d= 0,ls=0.0,diis 1 -230.1006320799 -4.33D+02 8.28D-04 1.29D-03 26.8
d= 0,ls=0.0,diis 2 -230.1007729436 -1.41D-04 3.60D-04 9.01D-04 27.6
d= 0,ls=0.0,diis 3 -230.1007791735 -6.23D-06 2.17D-04 7.47D-04 28.3
d= 0,ls=0.0,diis 4 -230.1008878211 -1.09D-04 6.13D-05 3.94D-05 29.1
d= 0,ls=0.0,diis 5 -230.1008935156 -5.69D-06 1.22D-05 2.51D-06 29.9
d= 0,ls=0.0,diis 6 -230.1008938217 -3.06D-07 4.72D-06 1.55D-07 30.7
d= 0,ls=0.0,diis 7 -230.1008938410 -1.93D-08 2.33D-06 8.52D-09 31.4
d= 0,ls=0.0,diis 1 -230.1009059134 -4.33D+02 1.01D-04 2.75D-05 35.0
d= 0,ls=0.0,diis 2 -230.1009108873 -4.97D-06 4.12D-05 1.31D-05 35.8
d= 0,ls=0.0,diis 3 -230.1009106237 2.64D-07 2.90D-05 1.33D-05 36.6
d= 0,ls=0.0,diis 4 -230.1009124240 -1.80D-06 8.44D-06 9.03D-07 37.4
d= 0,ls=0.0,diis 5 -230.1009125483 -1.24D-07 2.28D-06 1.29D-07 38.1
d= 0,ls=0.0,diis 6 -230.1009125647 -1.64D-08 4.62D-07 8.26D-10 38.9
d= 0,ls=0.0,diis 7 -230.1009125648 -8.00D-11 3.84D-07 2.41D-10 39.7
d= 0,ls=0.0,diis 1 -230.1009127343 -4.33D+02 1.57D-05 6.68D-07 40.6
d= 0,ls=0.0,diis 2 -230.1009128522 -1.18D-07 6.43D-06 3.39D-07 41.4
d= 0,ls=0.0,diis 3 -230.1009128494 2.77D-09 4.48D-06 3.14D-07 42.2
d= 0,ls=0.0,diis 4 -230.1009128916 -4.22D-08 1.34D-06 2.33D-08 43.0
d= 0,ls=0.0,diis 5 -230.1009128948 -3.20D-09 3.60D-07 3.29D-09 43.7
d= 0,ls=0.0,diis 6 -230.1009128952 -4.10D-10 6.91D-08 9.27D-11 44.5
d= 0,ls=0.0,diis 7 -230.1009128952 5.68D-14 5.56D-08 7.97D-11 45.3
d= 0,ls=0.0,diis 1 -230.1009130006 -4.33D+02 1.15D-05 3.22D-07 48.9
d= 0,ls=0.0,diis 2 -230.1009130278 -2.72D-08 6.00D-06 2.58D-07 49.6
d= 0,ls=0.0,diis 3 -230.1009130351 -7.32D-09 3.42D-06 1.79D-07 50.4
d= 0,ls=0.0,diis 4 -230.1009130611 -2.60D-08 1.07D-06 1.14D-08 51.2
d= 0,ls=0.0,diis 5 -230.1009130628 -1.67D-09 1.96D-07 5.17D-10 52.0
d= 0,ls=0.0,diis 6 -230.1009130628 -5.19D-11 6.89D-08 1.26D-10 52.7
d= 0,ls=0.0,diis 7 -230.1009130628 -6.65D-12 3.19D-08 7.77D-11 53.5
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