devinamatthews
commented
10 years ago The time is probably just very small and non-zero.
On 04/11/2014 02:14 PM, Jeff Hammond wrote:
I am curious if the timer resolution is too low or if something is wrong with my build. I see 0.000s and 0.000 GF/s at the bottom of my output. If the time really is 0 then GF/s should be infinite.
Thanks,
Jeff
|cc:test jhammond$ ../bin/aquarius input.aq | tee input.aq.log
ii aaaaa qqq u u aaaa rr rrr u u sssss aaaaaaaaaaa qq qq uu uu aa aa rr rr ii uu uu ss ss aaaa aaa qq qq uu uu aa aaa rr ii uu uu sss aaa aaa qqqqq uuuu aaaa aa r ii uuuu sss aaa aaa qq q ss aaa aaa qqq sss ss aaa aaaaa sss aaaaaaaaaaaa aaa aaaaaaa aaa Advanced Quantum Molecular Iterative Equation SolverRunning on 1 process with 1 thread
Fri Apr 11 14:09:26 2014: Starting task: h2o-pvdz.molecule
Molecular Geometry:
O 0.000000000000000 0.065620844998650 0.000000000000000 H 0.756982240000000 -0.520725215001350 0.000000000000000 H -0.756982240000000 -0.520725215001350 0.000000000000000
Rotation constants (MHz): 2932494.344003 1562530.205709 1019373.963346 The molecular point group is C1 There are [24] atomic orbitals by irrep There are 5 alpha and 5 beta electrons
Fri Apr 11 14:09:26 2014: Finished task: h2o-pvdz.molecule in 0.008 s Fri Apr 11 14:09:26 2014: Task: h2o-pvdz.molecule achieved 0.000 Gflops/sec Fri Apr 11 14:09:26 2014: Starting task: h2o-dz.molecule
Molecular Geometry:
O 0.000000000000000 0.065620844998650 0.000000000000000 H 0.756982240000000 -0.520725215001350 0.000000000000000 H -0.756982240000000 -0.520725215001350 0.000000000000000
Rotation constants (MHz): 2932494.344003 1562530.205709 1019373.963346 The molecular point group is C1 There are [14] atomic orbitals by irrep There are 5 alpha and 5 beta electrons
Fri Apr 11 14:09:26 2014: Finished task: h2o-dz.molecule in 0.002 s Fri Apr 11 14:09:26 2014: Task: h2o-dz.molecule achieved 0.000 Gflops/sec Fri Apr 11 14:09:26 2014: Starting task: ch2-pvdz.molecule
Molecular Geometry:
C 0.000000000000000 0.084324913082064 0.000000000000000 H 0.756982240000000 -0.502021146917936 0.000000000000000 H -0.756982240000000 -0.502021146917936 0.000000000000000
Rotation constants (MHz): 3041751.840826 1562530.205709 1032262.811341 The molecular point group is C1 There are [24] atomic orbitals by irrep There are 5 alpha and 3 beta electrons
Fri Apr 11 14:09:26 2014: Finished task: ch2-pvdz.molecule in 0.007 s Fri Apr 11 14:09:26 2014: Task: ch2-pvdz.molecule achieved 0.000 Gflops/sec Fri Apr 11 14:09:26 2014: Starting task: ch2-dz.molecule
Molecular Geometry:
C 0.000000000000000 0.084324913082064 0.000000000000000 H 0.756982240000000 -0.502021146917936 0.000000000000000 H -0.756982240000000 -0.502021146917936 0.000000000000000
Rotation constants (MHz): 3041751.840826 1562530.205709 1032262.811341 The molecular point group is C1 There are [14] atomic orbitals by irrep There are 5 alpha and 3 beta electrons
Fri Apr 11 14:09:26 2014: Finished task: ch2-dz.molecule in 0.002 s Fri Apr 11 14:09:26 2014: Task: ch2-dz.molecule achieved 0.000 Gflops/sec Fri Apr 11 14:09:26 2014: Starting task: h2o-pvdz.1eints Fri Apr 11 14:09:26 2014: Finished task: h2o-pvdz.1eints in 0.003 s Fri Apr 11 14:09:26 2014: Task: h2o-pvdz.1eints achieved 0.693 Gflops/sec Fri Apr 11 14:09:26 2014: Starting task: h2o-pvdz.2eints Fri Apr 11 14:09:26 2014: Finished task: h2o-pvdz.2eints in 0.175 s Fri Apr 11 14:09:26 2014: Task: h2o-pvdz.2eints achieved 1.039 Gflops/sec Fri Apr 11 14:09:26 2014: Starting task: h2o-dz.1eints Fri Apr 11 14:09:26 2014: Finished task: h2o-dz.1eints in 0.001 s Fri Apr 11 14:09:26 2014: Task: h2o-dz.1eints achieved 1.193 Gflops/sec Fri Apr 11 14:09:26 2014: Starting task: h2o-dz.2eints Fri Apr 11 14:09:26 2014: Finished task: h2o-dz.2eints in 0.074 s Fri Apr 11 14:09:26 2014: Task: h2o-dz.2eints achieved 1.711 Gflops/sec Fri Apr 11 14:09:26 2014: Starting task: ch2-pvdz.1eints Fri Apr 11 14:09:26 2014: Finished task: ch2-pvdz.1eints in 0.003 s Fri Apr 11 14:09:26 2014: Task: ch2-pvdz.1eints achieved 0.678 Gflops/sec Fri Apr 11 14:09:26 2014: Starting task: ch2-pvdz.2eints Fri Apr 11 14:09:26 2014: Finished task: ch2-pvdz.2eints in 0.175 s Fri Apr 11 14:09:26 2014: Task: ch2-pvdz.2eints achieved 1.029 Gflops/sec Fri Apr 11 14:09:26 2014: Starting task: ch2-dz.1eints Fri Apr 11 14:09:26 2014: Finished task: ch2-dz.1eints in 0.001 s Fri Apr 11 14:09:26 2014: Task: ch2-dz.1eints achieved 1.076 Gflops/sec Fri Apr 11 14:09:26 2014: Starting task: ch2-dz.2eints Fri Apr 11 14:09:26 2014: Finished task: ch2-dz.2eints in 0.071 s Fri Apr 11 14:09:26 2014: Task: ch2-dz.2eints achieved 1.768 Gflops/sec Fri Apr 11 14:09:26 2014: Starting task: h2o-pvdz.aoscf Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 1 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 1 took 0.005 s Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 1 energy = 17.3705401848, convergence = 5.311e+00 Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 2 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 2 took 0.005 s Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 2 energy = -67.6860128255, convergence = 9.024e+00 Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 3 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 3 took 0.005 s Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 3 energy = -69.1423112030, convergence = 9.678e+00 Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 4 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 4 took 0.005 s Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 4 energy = -73.0872083585, convergence = 1.349e+00 Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 5 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 5 took 0.005 s Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 5 energy = -74.3169899720, convergence = 4.253e-01 Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 6 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 6 took 0.005 s Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 6 energy = -74.5151651181, convergence = 2.004e-01 Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 7 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 7 took 0.006 s Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 7 energy = -74.5449532079, convergence = 7.111e-02 Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 8 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 8 took 0.006 s Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 8 energy = -74.6441260737, convergence = 2.074e-02 Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 9 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 9 took 0.006 s Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 9 energy = -74.5498581079, convergence = 2.019e-04 Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 10 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 10 took 0.006 s Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 10 energy = -74.5501345493, convergence = 1.551e-05 Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 11 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 11 took 0.006 s Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 11 energy = -74.5501318454, convergence = 2.377e-06 Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 12 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 12 took 0.006 s Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 12 energy = -74.5501266721, convergence = 5.545e-07 Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 13 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 13 took 0.006 s Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 13 energy = -74.5501264456, convergence = 9.213e-08 Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 14 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 14 took 0.006 s Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 14 energy = -74.5501264582, convergence = 9.818e-09 Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 15 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 15 took 0.006 s Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 15 energy = -74.5501264567, convergence = 7.613e-10 Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 16 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 16 took 0.006 s Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 16 energy = -74.5501264568, convergence = 3.683e-10 Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 17 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 17 took 0.006 s Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Iteration 17 energy = -74.5501264567, convergence = 4.347e-11 Fri Apr 11 14:09:26 2014: h2o-pvdz.aoscf: Dropping MOs: [0], [0] Fri Apr 11 14:09:26 2014: Finished task: h2o-pvdz.aoscf in 0.099 s Fri Apr 11 14:09:26 2014: Task: h2o-pvdz.aoscf achieved 0.196 Gflops/sec Fri Apr 11 14:09:26 2014: Starting task: h2o-dz.aoscf Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 1 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 1 took 0.003 s Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 1 energy = 17.3705401848, convergence = 1.782e+00 Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 2 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 2 took 0.003 s Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 2 energy = -69.8950308074, convergence = 1.598e+00 Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 3 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 3 took 0.003 s Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 3 energy = -73.6284378826, convergence = 4.770e-01 Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 4 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 4 took 0.003 s Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 4 energy = -74.3714867893, convergence = 1.732e-01 Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 5 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 5 took 0.003 s Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 5 energy = -74.4757258563, convergence = 6.825e-02 Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 6 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 6 took 0.003 s Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 6 energy = -74.4897413123, convergence = 2.343e-02 Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 7 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 7 took 0.003 s Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 7 energy = -74.4915640093, convergence = 8.800e-03 Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 8 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 8 took 0.003 s Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 8 energy = -74.5130863322, convergence = 2.261e-03 Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 9 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 9 took 0.003 s Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 9 energy = -74.4917977647, convergence = 5.514e-06 Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 10 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 10 took 0.003 s Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 10 energy = -74.4918340964, convergence = 6.873e-07 Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 11 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 11 took 0.003 s Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 11 energy = -74.4918374183, convergence = 9.478e-08 Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 12 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 12 took 0.003 s Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 12 energy = -74.4918372939, convergence = 1.875e-08 Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 13 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 13 took 0.003 s Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 13 energy = -74.4918373034, convergence = 2.296e-09 Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 14 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 14 took 0.003 s Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 14 energy = -74.4918373035, convergence = 2.117e-10 Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 15 occupation = [5], [5] Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 15 took 0.003 s Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Iteration 15 energy = -74.4918373035, convergence = 5.124e-11 Fri Apr 11 14:09:26 2014: h2o-dz.aoscf: Dropping MOs: [0], [0] Fri Apr 11 14:09:26 2014: Finished task: h2o-dz.aoscf in 0.047 s Fri Apr 11 14:09:26 2014: Task: h2o-dz.aoscf achieved 0.066 Gflops/sec Fri Apr 11 14:09:26 2014: Starting task: ch2-pvdz.aoscf Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 1 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 1 took 0.005 s Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 1 energy = 13.1930345081, convergence = 6.908e+00 Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 2 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 2 took 0.005 s Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 2 energy = -34.0795030631, convergence = 5.975e+00 Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 3 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 3 took 0.005 s Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 3 energy = -36.9754307785, convergence = 3.553e-01 Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 4 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 4 took 0.005 s Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 4 energy = -37.0863334736, convergence = 1.025e-01 Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 5 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 5 took 0.006 s Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 5 energy = -37.0900880564, convergence = 1.931e-02 Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 6 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 6 took 0.006 s Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 6 energy = -37.0903530319, convergence = 5.534e-03 Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 7 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 7 took 0.005 s Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 7 energy = -37.0903973044, convergence = 1.927e-03 Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 8 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 8 took 0.006 s Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 8 energy = -37.0908257975, convergence = 1.682e-03 Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 9 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 9 took 0.006 s Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 9 energy = -37.0904084771, convergence = 5.935e-05 Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 10 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 10 took 0.006 s Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 10 energy = -37.0904089894, convergence = 1.079e-05 Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 11 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 11 took 0.006 s Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 11 energy = -37.0904093580, convergence = 4.082e-06 Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 12 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 12 took 0.006 s Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 12 energy = -37.0904092875, convergence = 5.655e-07 Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 13 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 13 took 0.006 s Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 13 energy = -37.0904093380, convergence = 9.249e-08 Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 14 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 14 took 0.006 s Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 14 energy = -37.0904093514, convergence = 2.016e-08 Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 15 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 15 took 0.006 s Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 15 energy = -37.0904093561, convergence = 2.246e-09 Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 16 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 16 took 0.006 s Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 16 energy = -37.0904093551, convergence = 7.956e-10 Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 17 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 17 took 0.006 s Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 17 energy = -37.0904093553, convergence = 1.304e-10 Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 18 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 18 took 0.006 s Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Iteration 18 energy = -37.0904093552, convergence = 3.159e-11 Fri Apr 11 14:09:26 2014: ch2-pvdz.aoscf: Dropping MOs: [0], [0] Fri Apr 11 14:09:26 2014: Finished task: ch2-pvdz.aoscf in 0.106 s Fri Apr 11 14:09:26 2014: Task: ch2-pvdz.aoscf achieved 0.192 Gflops/sec Fri Apr 11 14:09:26 2014: Starting task: ch2-dz.aoscf Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 1 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 1 took 0.003 s Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 1 energy = 13.1930345081, convergence = 7.795e+00 Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 2 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 2 took 0.003 s Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 2 energy = -36.0023926401, convergence = 6.920e+00 Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 3 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 3 took 0.003 s Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 3 energy = -37.0786539285, convergence = 2.727e-01 Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 4 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 4 took 0.003 s Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 4 energy = -37.0869284018, convergence = 5.691e-02 Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 5 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 5 took 0.003 s Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 5 energy = -37.0875679463, convergence = 1.901e-02 Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 6 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 6 took 0.003 s Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 6 energy = -37.0876736760, convergence = 6.624e-03 Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 7 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 7 took 0.003 s Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 7 energy = -37.0876926189, convergence = 2.502e-03 Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 8 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 8 took 0.003 s Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 8 energy = -37.0880864526, convergence = 1.649e-03 Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 9 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 9 took 0.003 s Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 9 energy = -37.0876970757, convergence = 9.469e-06 Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 10 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 10 took 0.003 s Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 10 energy = -37.0876972265, convergence = 1.895e-06 Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 11 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 11 took 0.003 s Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 11 energy = -37.0876969363, convergence = 2.614e-07 Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 12 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 12 took 0.003 s Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 12 energy = -37.0876969676, convergence = 1.354e-07 Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 13 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 13 took 0.003 s Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 13 energy = -37.0876969474, convergence = 1.688e-08 Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 14 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 14 took 0.003 s Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 14 energy = -37.0876969463, convergence = 2.499e-09 Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 15 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 15 took 0.004 s Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 15 energy = -37.0876969463, convergence = 4.138e-10 Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 16 occupation = [5], [3] Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 16 took 0.003 s Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Iteration 16 energy = -37.0876969463, convergence = 3.417e-11 Fri Apr 11 14:09:26 2014: ch2-dz.aoscf: Dropping MOs: [0], [0] Fri Apr 11 14:09:26 2014: Finished task: ch2-dz.aoscf in 0.052 s Fri Apr 11 14:09:26 2014: Task: ch2-dz.aoscf achieved 0.064 Gflops/sec Fri Apr 11 14:09:26 2014: Starting task: h2o-pvdz.aomoints Fri Apr 11 14:09:27 2014: Finished task: h2o-pvdz.aomoints in 0.327 s Fri Apr 11 14:09:27 2014: Task: h2o-pvdz.aomoints achieved 0.301 Gflops/sec Fri Apr 11 14:09:27 2014: Starting task: h2o-pvdz.scftest Fri Apr 11 14:09:27 2014: h2o-pvdz.scftest: passed Fri Apr 11 14:09:27 2014: Finished task: h2o-pvdz.scftest in 0.000 s Fri Apr 11 14:09:27 2014: Task: h2o-pvdz.scftest achieved 0.000 Gflops/sec Fri Apr 11 14:09:27 2014: Starting task: h2o-dz.aomoints Fri Apr 11 14:09:27 2014: Finished task: h2o-dz.aomoints in 0.046 s Fri Apr 11 14:09:27 2014: Task: h2o-dz.aomoints achieved 0.136 Gflops/sec Fri Apr 11 14:09:27 2014: Starting task: h2o-dz.scftest Fri Apr 11 14:09:27 2014: h2o-dz.scftest: passed Fri Apr 11 14:09:27 2014: Finished task: h2o-dz.scftest in 0.000 s Fri Apr 11 14:09:27 2014: Task: h2o-dz.scftest achieved 0.000 Gflops/sec Fri Apr 11 14:09:27 2014: Starting task: ch2-pvdz.aomoints Fri Apr 11 14:09:27 2014: Finished task: ch2-pvdz.aomoints in 0.346 s Fri Apr 11 14:09:27 2014: Task: ch2-pvdz.aomoints achieved 0.300 Gflops/sec Fri Apr 11 14:09:27 2014: Starting task: ch2-pvdz.scftest Fri Apr 11 14:09:27 2014: ch2-pvdz.scftest: passed Fri Apr 11 14:09:27 2014: Finished task: ch2-pvdz.scftest in 0.000 s Fri Apr 11 14:09:27 2014: Task: ch2-pvdz.scftest achieved 0.000 Gflops/sec Fri Apr 11 14:09:27 2014: Starting task: ch2-dz.aomoints Fri Apr 11 14:09:27 2014: Finished task: ch2-dz.aomoints in 0.048 s Fri Apr 11 14:09:27 2014: Task: ch2-dz.aomoints achieved 0.137 Gflops/sec Fri Apr 11 14:09:27 2014: Starting task: ch2-dz.scftest Fri Apr 11 14:09:27 2014: ch2-dz.scftest: passed Fri Apr 11 14:09:27 2014: Finished task: ch2-dz.scftest in 0.000 s Fri Apr 11 14:09:27 2014: Task: ch2-dz.scftest achieved 0.000 Gflops/sec Fri Apr 11 14:09:27 2014: Starting task: h2o-pvdz.ccd Fri Apr 11 14:09:27 2014: MP2 energy = -0.171348679567509 Fri Apr 11 14:09:27 2014: h2o-pvdz.ccd: Iteration 1 took 0.058 s Fri Apr 11 14:09:27 2014: h2o-pvdz.ccd: Iteration 1 energy = -0.178249233, convergence = 2.816e-03 Fri Apr 11 14:09:27 2014: h2o-pvdz.ccd: Iteration 2 took 0.065 s Fri Apr 11 14:09:27 2014: h2o-pvdz.ccd: Iteration 2 energy = -0.179403812, convergence = 1.018e-03 Fri Apr 11 14:09:27 2014: h2o-pvdz.ccd: Iteration 3 took 0.069 s Fri Apr 11 14:09:27 2014: h2o-pvdz.ccd: Iteration 3 energy = -0.179726869, convergence = 1.594e-04 Fri Apr 11 14:09:27 2014: h2o-pvdz.ccd: Iteration 4 took 0.069 s Fri Apr 11 14:09:27 2014: h2o-pvdz.ccd: Iteration 4 energy = -0.179752523, convergence = 2.079e-05 Fri Apr 11 14:09:28 2014: h2o-pvdz.ccd: Iteration 5 took 0.073 s Fri Apr 11 14:09:28 2014: h2o-pvdz.ccd: Iteration 5 energy = -0.179753164, convergence = 4.008e-06 Fri Apr 11 14:09:28 2014: h2o-pvdz.ccd: Iteration 6 took 0.073 s Fri Apr 11 14:09:28 2014: h2o-pvdz.ccd: Iteration 6 energy = -0.179753097, convergence = 6.198e-07 Fri Apr 11 14:09:28 2014: h2o-pvdz.ccd: Iteration 7 took 0.074 s Fri Apr 11 14:09:28 2014: h2o-pvdz.ccd: Iteration 7 energy = -0.179753102, convergence = 1.321e-07 Fri Apr 11 14:09:28 2014: h2o-pvdz.ccd: Iteration 8 took 0.076 s Fri Apr 11 14:09:28 2014: h2o-pvdz.ccd: Iteration 8 energy = -0.179753104, convergence = 2.007e-08 Fri Apr 11 14:09:28 2014: h2o-pvdz.ccd: Iteration 9 took 0.075 s Fri Apr 11 14:09:28 2014: h2o-pvdz.ccd: Iteration 9 energy = -0.179753104, convergence = 1.557e-09 Fri Apr 11 14:09:28 2014: h2o-pvdz.ccd: Iteration 10 took 0.075 s Fri Apr 11 14:09:28 2014: h2o-pvdz.ccd: Iteration 10 energy = -0.179753104, convergence = 3.874e-10 Fri Apr 11 14:09:28 2014: Finished task: h2o-pvdz.ccd in 0.720 s Fri Apr 11 14:09:28 2014: Task: h2o-pvdz.ccd achieved 0.683 Gflops/sec Fri Apr 11 14:09:28 2014: Starting task: h2o-pvdz.ccsd Fri Apr 11 14:09:28 2014: MP2 energy = -0.171348679567509 Fri Apr 11 14:09:28 2014: h2o-pvdz.ccsd: Iteration 1 took 0.109 s Fri Apr 11 14:09:28 2014: h2o-pvdz.ccsd: Iteration 1 energy = -0.178218828, convergence = 5.933e-03 Fri Apr 11 14:09:28 2014: h2o-pvdz.ccsd: Iteration 2 took 0.113 s Fri Apr 11 14:09:28 2014: h2o-pvdz.ccsd: Iteration 2 energy = -0.179710177, convergence = 1.216e-03 Fri Apr 11 14:09:28 2014: h2o-pvdz.ccsd: Iteration 3 took 0.122 s Fri Apr 11 14:09:28 2014: h2o-pvdz.ccsd: Iteration 3 energy = -0.180064540, convergence = 4.526e-04 Fri Apr 11 14:09:28 2014: h2o-pvdz.ccsd: Iteration 4 took 0.119 s Fri Apr 11 14:09:28 2014: h2o-pvdz.ccsd: Iteration 4 energy = -0.180144620, convergence = 1.512e-04 Fri Apr 11 14:09:28 2014: h2o-pvdz.ccsd: Iteration 5 took 0.126 s Fri Apr 11 14:09:28 2014: h2o-pvdz.ccsd: Iteration 5 energy = -0.180145934, convergence = 5.370e-05 Fri Apr 11 14:09:29 2014: h2o-pvdz.ccsd: Iteration 6 took 0.122 s Fri Apr 11 14:09:29 2014: h2o-pvdz.ccsd: Iteration 6 energy = -0.180145471, convergence = 1.209e-05 Fri Apr 11 14:09:29 2014: h2o-pvdz.ccsd: Iteration 7 took 0.125 s Fri Apr 11 14:09:29 2014: h2o-pvdz.ccsd: Iteration 7 energy = -0.180145536, convergence = 1.412e-06 Fri Apr 11 14:09:29 2014: h2o-pvdz.ccsd: Iteration 8 took 0.121 s Fri Apr 11 14:09:29 2014: h2o-pvdz.ccsd: Iteration 8 energy = -0.180145513, convergence = 1.620e-07 Fri Apr 11 14:09:29 2014: h2o-pvdz.ccsd: Iteration 9 took 0.119 s Fri Apr 11 14:09:29 2014: h2o-pvdz.ccsd: Iteration 9 energy = -0.180145524, convergence = 5.128e-08 Fri Apr 11 14:09:29 2014: h2o-pvdz.ccsd: Iteration 10 took 0.123 s Fri Apr 11 14:09:29 2014: h2o-pvdz.ccsd: Iteration 10 energy = -0.180145525, convergence = 6.511e-09 Fri Apr 11 14:09:29 2014: h2o-pvdz.ccsd: Iteration 11 took 0.123 s Fri Apr 11 14:09:29 2014: h2o-pvdz.ccsd: Iteration 11 energy = -0.180145525, convergence = 2.755e-09 Fri Apr 11 14:09:29 2014: h2o-pvdz.ccsd: Iteration 12 took 0.122 s Fri Apr 11 14:09:29 2014: h2o-pvdz.ccsd: Iteration 12 energy = -0.180145525, convergence = 7.520e-10 Fri Apr 11 14:09:29 2014: Finished task: h2o-pvdz.ccsd in 1.610 s Fri Apr 11 14:09:29 2014: Task: h2o-pvdz.ccsd achieved 0.557 Gflops/sec Fri Apr 11 14:09:29 2014: Starting task: h2o-dz.ccsdt Fri Apr 11 14:09:30 2014: MP2 energy = -0.089766142430803 Fri Apr 11 14:09:30 2014: h2o-dz.ccsdt: Iteration 1 took 0.603 s Fri Apr 11 14:09:30 2014: h2o-dz.ccsdt: Iteration 1 energy = -0.094730858, convergence = 1.094e-02 Fri Apr 11 14:09:31 2014: h2o-dz.ccsdt: Iteration 2 took 0.642 s Fri Apr 11 14:09:31 2014: h2o-dz.ccsdt: Iteration 2 energy = -0.097472274, convergence = 2.940e-03 Fri Apr 11 14:09:31 2014: h2o-dz.ccsdt: Iteration 3 took 0.667 s Fri Apr 11 14:09:31 2014: h2o-dz.ccsdt: Iteration 3 energy = -0.097749367, convergence = 7.752e-04 Fri Apr 11 14:09:32 2014: h2o-dz.ccsdt: Iteration 4 took 0.692 s Fri Apr 11 14:09:32 2014: h2o-dz.ccsdt: Iteration 4 energy = -0.098011307, convergence = 2.150e-04 Fri Apr 11 14:09:33 2014: h2o-dz.ccsdt: Iteration 5 took 0.727 s Fri Apr 11 14:09:33 2014: h2o-dz.ccsdt: Iteration 5 energy = -0.098022814, convergence = 7.765e-05 Fri Apr 11 14:09:34 2014: h2o-dz.ccsdt: Iteration 6 took 0.724 s Fri Apr 11 14:09:34 2014: h2o-dz.ccsdt: Iteration 6 energy = -0.098023940, convergence = 2.318e-05 Fri Apr 11 14:09:34 2014: h2o-dz.ccsdt: Iteration 7 took 0.722 s Fri Apr 11 14:09:34 2014: h2o-dz.ccsdt: Iteration 7 energy = -0.098023731, convergence = 5.873e-06 Fri Apr 11 14:09:35 2014: h2o-dz.ccsdt: Iteration 8 took 0.720 s Fri Apr 11 14:09:35 2014: h2o-dz.ccsdt: Iteration 8 energy = -0.098023536, convergence = 1.167e-06 Fri Apr 11 14:09:36 2014: h2o-dz.ccsdt: Iteration 9 took 0.720 s Fri Apr 11 14:09:36 2014: h2o-dz.ccsdt: Iteration 9 energy = -0.098023594, convergence = 1.805e-07 Fri Apr 11 14:09:37 2014: h2o-dz.ccsdt: Iteration 10 took 0.725 s Fri Apr 11 14:09:37 2014: h2o-dz.ccsdt: Iteration 10 energy = -0.098023608, convergence = 5.971e-08 Fri Apr 11 14:09:37 2014: h2o-dz.ccsdt: Iteration 11 took 0.738 s Fri Apr 11 14:09:37 2014: h2o-dz.ccsdt: Iteration 11 energy = -0.098023618, convergence = 1.820e-08 Fri Apr 11 14:09:38 2014: h2o-dz.ccsdt: Iteration 12 took 0.719 s Fri Apr 11 14:09:38 2014: h2o-dz.ccsdt: Iteration 12 energy = -0.098023620, convergence = 8.889e-09 Fri Apr 11 14:09:39 2014: h2o-dz.ccsdt: Iteration 13 took 0.725 s Fri Apr 11 14:09:39 2014: h2o-dz.ccsdt: Iteration 13 energy = -0.098023620, convergence = 3.382e-09 Fri Apr 11 14:09:39 2014: h2o-dz.ccsdt: Iteration 14 took 0.736 s Fri Apr 11 14:09:39 2014: h2o-dz.ccsdt: Iteration 14 energy = -0.098023621, convergence = 1.077e-09 Fri Apr 11 14:09:40 2014: h2o-dz.ccsdt: Iteration 15 took 0.724 s Fri Apr 11 14:09:40 2014: h2o-dz.ccsdt: Iteration 15 energy = -0.098023621, convergence = 3.709e-10 Fri Apr 11 14:09:40 2014: Finished task: h2o-dz.ccsdt in 10.665 s Fri Apr 11 14:09:40 2014: Task: h2o-dz.ccsdt achieved 0.276 Gflops/sec Fri Apr 11 14:09:40 2014: Starting task: ch2-pvdz.ccd Fri Apr 11 14:09:40 2014: MP2 energy = -0.085465008792348 Fri Apr 11 14:09:40 2014: ch2-pvdz.ccd: Iteration 1 took 0.053 s Fri Apr 11 14:09:40 2014: ch2-pvdz.ccd: Iteration 1 energy = -0.096595278, convergence = 4.982e-03 Fri Apr 11 14:09:40 2014: ch2-pvdz.ccd: Iteration 2 took 0.057 s Fri Apr 11 14:09:40 2014: ch2-pvdz.ccd: Iteration 2 energy = -0.098433187, convergence = 1.484e-03 Fri Apr 11 14:09:40 2014: ch2-pvdz.ccd: Iteration 3 took 0.060 s Fri Apr 11 14:09:40 2014: ch2-pvdz.ccd: Iteration 3 energy = -0.098934880, convergence = 5.706e-04 Fri Apr 11 14:09:40 2014: ch2-pvdz.ccd: Iteration 4 took 0.061 s Fri Apr 11 14:09:40 2014: ch2-pvdz.ccd: Iteration 4 energy = -0.098995051, convergence = 2.064e-04 Fri Apr 11 14:09:40 2014: ch2-pvdz.ccd: Iteration 5 took 0.065 s Fri Apr 11 14:09:40 2014: ch2-pvdz.ccd: Iteration 5 energy = -0.098998356, convergence = 3.927e-05 Fri Apr 11 14:09:41 2014: ch2-pvdz.ccd: Iteration 6 took 0.068 s Fri Apr 11 14:09:41 2014: ch2-pvdz.ccd: Iteration 6 energy = -0.098998389, convergence = 9.182e-06 Fri Apr 11 14:09:41 2014: ch2-pvdz.ccd: Iteration 7 took 0.067 s Fri Apr 11 14:09:41 2014: ch2-pvdz.ccd: Iteration 7 energy = -0.098998472, convergence = 3.379e-06 Fri Apr 11 14:09:41 2014: ch2-pvdz.ccd: Iteration 8 took 0.066 s Fri Apr 11 14:09:41 2014: ch2-pvdz.ccd: Iteration 8 energy = -0.098998482, convergence = 1.072e-06 Fri Apr 11 14:09:41 2014: ch2-pvdz.ccd: Iteration 9 took 0.066 s Fri Apr 11 14:09:41 2014: ch2-pvdz.ccd: Iteration 9 energy = -0.098998476, convergence = 2.400e-07 Fri Apr 11 14:09:41 2014: ch2-pvdz.ccd: Iteration 10 took 0.066 s Fri Apr 11 14:09:41 2014: ch2-pvdz.ccd: Iteration 10 energy = -0.098998469, convergence = 5.918e-08 Fri Apr 11 14:09:41 2014: ch2-pvdz.ccd: Iteration 11 took 0.067 s Fri Apr 11 14:09:41 2014: ch2-pvdz.ccd: Iteration 11 energy = -0.098998466, convergence = 2.919e-08 Fri Apr 11 14:09:41 2014: ch2-pvdz.ccd: Iteration 12 took 0.065 s Fri Apr 11 14:09:41 2014: ch2-pvdz.ccd: Iteration 12 energy = -0.098998465, convergence = 1.001e-08 Fri Apr 11 14:09:41 2014: ch2-pvdz.ccd: Iteration 13 took 0.066 s Fri Apr 11 14:09:41 2014: ch2-pvdz.ccd: Iteration 13 energy = -0.098998465, convergence = 2.990e-09 Fri Apr 11 14:09:41 2014: ch2-pvdz.ccd: Iteration 14 took 0.065 s Fri Apr 11 14:09:41 2014: ch2-pvdz.ccd: Iteration 14 energy = -0.098998464, convergence = 6.963e-10 Fri Apr 11 14:09:41 2014: Finished task: ch2-pvdz.ccd in 0.902 s Fri Apr 11 14:09:41 2014: Task: ch2-pvdz.ccd achieved 0.469 Gflops/sec Fri Apr 11 14:09:41 2014: Starting task: ch2-pvdz.ccsd Fri Apr 11 14:09:41 2014: MP2 energy = -0.085465008792348 Fri Apr 11 14:09:41 2014: ch2-pvdz.ccsd: Iteration 1 took 0.096 s Fri Apr 11 14:09:41 2014: ch2-pvdz.ccsd: Iteration 1 energy = -0.096580084, convergence = 6.538e-03 Fri Apr 11 14:09:41 2014: ch2-pvdz.ccsd: Iteration 2 took 0.101 s Fri Apr 11 14:09:41 2014: ch2-pvdz.ccsd: Iteration 2 energy = -0.098699459, convergence = 2.494e-03 Fri Apr 11 14:09:41 2014: ch2-pvdz.ccsd: Iteration 3 took 0.102 s Fri Apr 11 14:09:41 2014: ch2-pvdz.ccsd: Iteration 3 energy = -0.099408770, convergence = 9.628e-04 Fri Apr 11 14:09:41 2014: ch2-pvdz.ccsd: Iteration 4 took 0.105 s Fri Apr 11 14:09:41 2014: ch2-pvdz.ccsd: Iteration 4 energy = -0.099492449, convergence = 2.297e-04 Fri Apr 11 14:09:42 2014: ch2-pvdz.ccsd: Iteration 5 took 0.114 s Fri Apr 11 14:09:42 2014: ch2-pvdz.ccsd: Iteration 5 energy = -0.099498815, convergence = 5.666e-05 Fri Apr 11 14:09:42 2014: ch2-pvdz.ccsd: Iteration 6 took 0.109 s Fri Apr 11 14:09:42 2014: ch2-pvdz.ccsd: Iteration 6 energy = -0.099500288, convergence = 1.440e-05 Fri Apr 11 14:09:42 2014: ch2-pvdz.ccsd: Iteration 7 took 0.120 s Fri Apr 11 14:09:42 2014: ch2-pvdz.ccsd: Iteration 7 energy = -0.099500235, convergence = 4.953e-06 Fri Apr 11 14:09:42 2014: ch2-pvdz.ccsd: Iteration 8 took 0.109 s Fri Apr 11 14:09:42 2014: ch2-pvdz.ccsd: Iteration 8 energy = -0.099500286, convergence = 1.286e-06 Fri Apr 11 14:09:42 2014: ch2-pvdz.ccsd: Iteration 9 took 0.118 s Fri Apr 11 14:09:42 2014: ch2-pvdz.ccsd: Iteration 9 energy = -0.099500270, convergence = 4.258e-07 Fri Apr 11 14:09:42 2014: ch2-pvdz.ccsd: Iteration 10 took 0.109 s Fri Apr 11 14:09:42 2014: ch2-pvdz.ccsd: Iteration 10 energy = -0.099500258, convergence = 1.756e-07 Fri Apr 11 14:09:42 2014: ch2-pvdz.ccsd: Iteration 11 took 0.119 s Fri Apr 11 14:09:42 2014: ch2-pvdz.ccsd: Iteration 11 energy = -0.099500251, convergence = 5.967e-08 Fri Apr 11 14:09:42 2014: ch2-pvdz.ccsd: Iteration 12 took 0.108 s Fri Apr 11 14:09:42 2014: ch2-pvdz.ccsd: Iteration 12 energy = -0.099500249, convergence = 2.042e-08 Fri Apr 11 14:09:43 2014: ch2-pvdz.ccsd: Iteration 13 took 0.115 s Fri Apr 11 14:09:43 2014: ch2-pvdz.ccsd: Iteration 13 energy = -0.099500249, convergence = 5.341e-09 Fri Apr 11 14:09:43 2014: ch2-pvdz.ccsd: Iteration 14 took 0.123 s Fri Apr 11 14:09:43 2014: ch2-pvdz.ccsd: Iteration 14 energy = -0.099500249, convergence = 1.908e-09 Fri Apr 11 14:09:43 2014: ch2-pvdz.ccsd: Iteration 15 took 0.116 s Fri Apr 11 14:09:43 2014: ch2-pvdz.ccsd: Iteration 15 energy = -0.099500249, convergence = 5.635e-10 Fri Apr 11 14:09:43 2014: Finished task: ch2-pvdz.ccsd in 1.821 s Fri Apr 11 14:09:43 2014: Task: ch2-pvdz.ccsd achieved 0.378 Gflops/sec Fri Apr 11 14:09:43 2014: Starting task: ch2-dz.ccsdt Fri Apr 11 14:09:43 2014: MP2 energy = -0.041773370616656 Fri Apr 11 14:09:43 2014: ch2-dz.ccsdt: Iteration 1 took 0.501 s Fri Apr 11 14:09:43 2014: ch2-dz.ccsdt: Iteration 1 energy = -0.048011440, convergence = 7.080e-03 Fri Apr 11 14:09:44 2014: ch2-dz.ccsdt: Iteration 2 took 0.532 s Fri Apr 11 14:09:44 2014: ch2-dz.ccsdt: Iteration 2 energy = -0.049705219, convergence = 1.696e-03 Fri Apr 11 14:09:45 2014: ch2-dz.ccsdt: Iteration 3 took 0.541 s Fri Apr 11 14:09:45 2014: ch2-dz.ccsdt: Iteration 3 energy = -0.050385163, convergence = 5.996e-04 Fri Apr 11 14:09:45 2014: ch2-dz.ccsdt: Iteration 4 took 0.581 s Fri Apr 11 14:09:45 2014: ch2-dz.ccsdt: Iteration 4 energy = -0.050462293, convergence = 2.660e-04 Fri Apr 11 14:09:46 2014: ch2-dz.ccsdt: Iteration 5 took 0.600 s Fri Apr 11 14:09:46 2014: ch2-dz.ccsdt: Iteration 5 energy = -0.050469034, convergence = 7.486e-05 Fri Apr 11 14:09:46 2014: ch2-dz.ccsdt: Iteration 6 took 0.600 s Fri Apr 11 14:09:46 2014: ch2-dz.ccsdt: Iteration 6 energy = -0.050470503, convergence = 1.690e-05 Fri Apr 11 14:09:47 2014: ch2-dz.ccsdt: Iteration 7 took 0.595 s Fri Apr 11 14:09:47 2014: ch2-dz.ccsdt: Iteration 7 energy = -0.050470900, convergence = 6.591e-06 Fri Apr 11 14:09:47 2014: ch2-dz.ccsdt: Iteration 8 took 0.604 s Fri Apr 11 14:09:47 2014: ch2-dz.ccsdt: Iteration 8 energy = -0.050470930, convergence = 2.974e-06 Fri Apr 11 14:09:48 2014: ch2-dz.ccsdt: Iteration 9 took 0.609 s Fri Apr 11 14:09:48 2014: ch2-dz.ccsdt: Iteration 9 energy = -0.050470937, convergence = 9.928e-07 Fri Apr 11 14:09:49 2014: ch2-dz.ccsdt: Iteration 10 took 0.602 s Fri Apr 11 14:09:49 2014: ch2-dz.ccsdt: Iteration 10 energy = -0.050470930, convergence = 2.199e-07 Fri Apr 11 14:09:49 2014: ch2-dz.ccsdt: Iteration 11 took 0.605 s Fri Apr 11 14:09:49 2014: ch2-dz.ccsdt: Iteration 11 energy = -0.050470927, convergence = 5.747e-08 Fri Apr 11 14:09:50 2014: ch2-dz.ccsdt: Iteration 12 took 0.608 s Fri Apr 11 14:09:50 2014: ch2-dz.ccsdt: Iteration 12 energy = -0.050470924, convergence = 2.143e-08 Fri Apr 11 14:09:51 2014: ch2-dz.ccsdt: Iteration 13 took 0.598 s Fri Apr 11 14:09:51 2014: ch2-dz.ccsdt: Iteration 13 energy = -0.050470923, convergence = 7.302e-09 Fri Apr 11 14:09:51 2014: ch2-dz.ccsdt: Iteration 14 took 0.601 s Fri Apr 11 14:09:51 2014: ch2-dz.ccsdt: Iteration 14 energy = -0.050470923, convergence = 2.566e-09 Fri Apr 11 14:09:52 2014: ch2-dz.ccsdt: Iteration 15 took 0.600 s Fri Apr 11 14:09:52 2014: ch2-dz.ccsdt: Iteration 15 energy = -0.050470923, convergence = 6.621e-10 Fri Apr 11 14:09:52 2014: Finished task: ch2-dz.ccsdt in 8.828 s Fri Apr 11 14:09:52 2014: Task: ch2-dz.ccsdt achieved 0.217 Gflops/sec Fri Apr 11 14:09:52 2014: Starting task: h2o-pvdz.lambdaccsd Fri Apr 11 14:09:52 2014: h2o-pvdz.lambdaccsd: Iteration 1 took 0.093 s Fri Apr 11 14:09:52 2014: h2o-pvdz.lambdaccsd: Iteration 1 energy = -0.351329420, convergence = 3.847e-02 Fri Apr 11 14:09:52 2014: h2o-pvdz.lambdaccsd: Iteration 2 took 0.096 s Fri Apr 11 14:09:52 2014: h2o-pvdz.lambdaccsd: Iteration 2 energy = -0.199962975, convergence = 4.980e-03 Fri Apr 11 14:09:52 2014: h2o-pvdz.lambdaccsd: Iteration 3 took 0.101 s Fri Apr 11 14:09:52 2014: h2o-pvdz.lambdaccsd: Iteration 3 energy = -0.183393226, convergence = 1.526e-03 Fri Apr 11 14:09:52 2014: h2o-pvdz.lambdaccsd: Iteration 4 took 0.104 s Fri Apr 11 14:09:52 2014: h2o-pvdz.lambdaccsd: Iteration 4 energy = -0.180154467, convergence = 5.088e-04 Fri Apr 11 14:09:52 2014: h2o-pvdz.lambdaccsd: Iteration 5 took 0.106 s Fri Apr 11 14:09:52 2014: h2o-pvdz.lambdaccsd: Iteration 5 energy = -0.180115619, convergence = 2.001e-04 Fri Apr 11 14:09:52 2014: h2o-pvdz.lambdaccsd: Iteration 6 took 0.110 s Fri Apr 11 14:09:52 2014: h2o-pvdz.lambdaccsd: Iteration 6 energy = -0.180149956, convergence = 6.950e-05 Fri Apr 11 14:09:52 2014: h2o-pvdz.lambdaccsd: Iteration 7 took 0.109 s Fri Apr 11 14:09:52 2014: h2o-pvdz.lambdaccsd: Iteration 7 energy = -0.180145616, convergence = 1.184e-05 Fri Apr 11 14:09:53 2014: h2o-pvdz.lambdaccsd: Iteration 8 took 0.110 s Fri Apr 11 14:09:53 2014: h2o-pvdz.lambdaccsd: Iteration 8 energy = -0.180145060, convergence = 8.106e-07 Fri Apr 11 14:09:53 2014: h2o-pvdz.lambdaccsd: Iteration 9 took 0.108 s Fri Apr 11 14:09:53 2014: h2o-pvdz.lambdaccsd: Iteration 9 energy = -0.180145402, convergence = 2.373e-07 Fri Apr 11 14:09:53 2014: h2o-pvdz.lambdaccsd: Iteration 10 took 0.109 s Fri Apr 11 14:09:53 2014: h2o-pvdz.lambdaccsd: Iteration 10 energy = -0.180145510, convergence = 5.761e-08 Fri Apr 11 14:09:53 2014: h2o-pvdz.lambdaccsd: Iteration 11 took 0.107 s Fri Apr 11 14:09:53 2014: h2o-pvdz.lambdaccsd: Iteration 11 energy = -0.180145520, convergence = 1.416e-08 Fri Apr 11 14:09:53 2014: h2o-pvdz.lambdaccsd: Iteration 12 took 0.110 s Fri Apr 11 14:09:53 2014: h2o-pvdz.lambdaccsd: Iteration 12 energy = -0.180145524, convergence = 3.098e-09 Fri Apr 11 14:09:53 2014: h2o-pvdz.lambdaccsd: Iteration 13 took 0.108 s Fri Apr 11 14:09:53 2014: h2o-pvdz.lambdaccsd: Iteration 13 energy = -0.180145525, convergence = 1.573e-09 Fri Apr 11 14:09:53 2014: h2o-pvdz.lambdaccsd: Iteration 14 took 0.107 s Fri Apr 11 14:09:53 2014: h2o-pvdz.lambdaccsd: Iteration 14 energy = -0.180145525, convergence = 5.019e-10 Fri Apr 11 14:09:53 2014: Finished task: h2o-pvdz.lambdaccsd in 1.496 s Fri Apr 11 14:09:53 2014: Task: h2o-pvdz.lambdaccsd achieved 0.341 Gflops/sec Fri Apr 11 14:09:53 2014: Starting task: h2o-pvdz.mp2test Fri Apr 11 14:09:53 2014: h2o-pvdz.mp2test: passed Fri Apr 11 14:09:53 2014: Finished task: h2o-pvdz.mp2test in 0.000 s Fri Apr 11 14:09:53 2014: Task: h2o-pvdz.mp2test achieved 0.000 Gflops/sec Fri Apr 11 14:09:53 2014: Starting task: h2o-pvdz.ccdtest Fri Apr 11 14:09:53 2014: h2o-pvdz.ccdtest: passed Fri Apr 11 14:09:53 2014: Finished task: h2o-pvdz.ccdtest in 0.000 s Fri Apr 11 14:09:53 2014: Task: h2o-pvdz.ccdtest achieved 0.000 Gflops/sec Fri Apr 11 14:09:53 2014: Starting task: h2o-pvdz.ccsdtest Fri Apr 11 14:09:53 2014: h2o-pvdz.ccsdtest: passed Fri Apr 11 14:09:53 2014: Finished task: h2o-pvdz.ccsdtest in 0.000 s Fri Apr 11 14:09:53 2014: Task: h2o-pvdz.ccsdtest achieved 0.000 Gflops/sec Fri Apr 11 14:09:53 2014: Starting task: h2o-dz.mp2test Fri Apr 11 14:09:53 2014: h2o-dz.mp2test: passed Fri Apr 11 14:09:53 2014: Finished task: h2o-dz.mp2test in 0.000 s Fri Apr 11 14:09:53 2014: Task: h2o-dz.mp2test achieved 0.000 Gflops/sec Fri Apr 11 14:09:53 2014: Starting task: h2o-dz.ccsdttest Fri Apr 11 14:09:53 2014: h2o-dz.ccsdttest: passed Fri Apr 11 14:09:53 2014: Finished task: h2o-dz.ccsdttest in 0.000 s Fri Apr 11 14:09:53 2014: Task: h2o-dz.ccsdttest achieved 0.000 Gflops/sec Fri Apr 11 14:09:53 2014: Starting task: ch2-pvdz.lambdaccsd Fri Apr 11 14:09:53 2014: ch2-pvdz.lambdaccsd: Iteration 1 took 0.084 s Fri Apr 11 14:09:53 2014: ch2-pvdz.lambdaccsd: Iteration 1 energy = -0.192643853, convergence = 2.848e-02 Fri Apr 11 14:09:53 2014: ch2-pvdz.lambdaccsd: Iteration 2 took 0.083 s Fri Apr 11 14:09:53 2014: ch2-pvdz.lambdaccsd: Iteration 2 energy = -0.126364054, convergence = 7.374e-03 Fri Apr 11 14:09:53 2014: ch2-pvdz.lambdaccsd: Iteration 3 took 0.091 s Fri Apr 11 14:09:53 2014: ch2-pvdz.lambdaccsd: Iteration 3 energy = -0.102039355, convergence = 3.147e-03 Fri Apr 11 14:09:54 2014: ch2-pvdz.lambdaccsd: Iteration 4 took 0.092 s Fri Apr 11 14:09:54 2014: ch2-pvdz.lambdaccsd: Iteration 4 energy = -0.099562358, convergence = 1.169e-03 Fri Apr 11 14:09:54 2014: ch2-pvdz.lambdaccsd: Iteration 5 took 0.104 s Fri Apr 11 14:09:54 2014: ch2-pvdz.lambdaccsd: Iteration 5 energy = -0.099527163, convergence = 2.853e-04 Fri Apr 11 14:09:54 2014: ch2-pvdz.lambdaccsd: Iteration 6 took 0.098 s Fri Apr 11 14:09:54 2014: ch2-pvdz.lambdaccsd: Iteration 6 energy = -0.099505595, convergence = 7.172e-05 Fri Apr 11 14:09:54 2014: ch2-pvdz.lambdaccsd: Iteration 7 took 0.107 s Fri Apr 11 14:09:54 2014: ch2-pvdz.lambdaccsd: Iteration 7 energy = -0.099499264, convergence = 1.932e-05 Fri Apr 11 14:09:54 2014: ch2-pvdz.lambdaccsd: Iteration 8 took 0.096 s Fri Apr 11 14:09:54 2014: ch2-pvdz.lambdaccsd: Iteration 8 energy = -0.099499536, convergence = 5.803e-06 Fri Apr 11 14:09:54 2014: ch2-pvdz.lambdaccsd: Iteration 9 took 0.102 s Fri Apr 11 14:09:54 2014: ch2-pvdz.lambdaccsd: Iteration 9 energy = -0.099500106, convergence = 1.419e-06 Fri Apr 11 14:09:54 2014: ch2-pvdz.lambdaccsd: Iteration 10 took 0.110 s Fri Apr 11 14:09:54 2014: ch2-pvdz.lambdaccsd: Iteration 10 energy = -0.099500208, convergence = 5.846e-07 Fri Apr 11 14:09:54 2014: ch2-pvdz.lambdaccsd: Iteration 11 took 0.094 s Fri Apr 11 14:09:54 2014: ch2-pvdz.lambdaccsd: Iteration 11 energy = -0.099500222, convergence = 2.324e-07 Fri Apr 11 14:09:54 2014: ch2-pvdz.lambdaccsd: Iteration 12 took 0.095 s Fri Apr 11 14:09:54 2014: ch2-pvdz.lambdaccsd: Iteration 12 energy = -0.099500235, convergence = 8.904e-08 Fri Apr 11 14:09:54 2014: ch2-pvdz.lambdaccsd: Iteration 13 took 0.101 s Fri Apr 11 14:09:54 2014: ch2-pvdz.lambdaccsd: Iteration 13 energy = -0.099500245, convergence = 2.487e-08 Fri Apr 11 14:09:55 2014: ch2-pvdz.lambdaccsd: Iteration 14 took 0.100 s Fri Apr 11 14:09:55 2014: ch2-pvdz.lambdaccsd: Iteration 14 energy = -0.099500248, convergence = 8.775e-09 Fri Apr 11 14:09:55 2014: ch2-pvdz.lambdaccsd: Iteration 15 took 0.095 s Fri Apr 11 14:09:55 2014: ch2-pvdz.lambdaccsd: Iteration 15 energy = -0.099500249, convergence = 2.512e-09 Fri Apr 11 14:09:55 2014: ch2-pvdz.lambdaccsd: Iteration 16 took 0.095 s Fri Apr 11 14:09:55 2014: ch2-pvdz.lambdaccsd: Iteration 16 energy = -0.099500249, convergence = 7.704e-10 Fri Apr 11 14:09:55 2014: Finished task: ch2-pvdz.lambdaccsd in 1.565 s Fri Apr 11 14:09:55 2014: Task: ch2-pvdz.lambdaccsd achieved 0.242 Gflops/sec Fri Apr 11 14:09:55 2014: Starting task: ch2-pvdz.mp2test Fri Apr 11 14:09:55 2014: ch2-pvdz.mp2test: passed Fri Apr 11 14:09:55 2014: Finished task: ch2-pvdz.mp2test in 0.000 s Fri Apr 11 14:09:55 2014: Task: ch2-pvdz.mp2test achieved 0.000 Gflops/sec Fri Apr 11 14:09:55 2014: Starting task: ch2-pvdz.ccdtest Fri Apr 11 14:09:55 2014: ch2-pvdz.ccdtest: passed Fri Apr 11 14:09:55 2014: Finished task: ch2-pvdz.ccdtest in 0.000 s Fri Apr 11 14:09:55 2014: Task: ch2-pvdz.ccdtest achieved 0.000 Gflops/sec Fri Apr 11 14:09:55 2014: Starting task: ch2-pvdz.ccsdtest Fri Apr 11 14:09:55 2014: ch2-pvdz.ccsdtest: passed Fri Apr 11 14:09:55 2014: Finished task: ch2-pvdz.ccsdtest in 0.000 s Fri Apr 11 14:09:55 2014: Task: ch2-pvdz.ccsdtest achieved 0.000 Gflops/sec Fri Apr 11 14:09:55 2014: Starting task: ch2-dz.mp2test Fri Apr 11 14:09:55 2014: ch2-dz.mp2test: passed Fri Apr 11 14:09:55 2014: Finished task: ch2-dz.mp2test in 0.000 s Fri Apr 11 14:09:55 2014: Task: ch2-dz.mp2test achieved 0.000 Gflops/sec Fri Apr 11 14:09:55 2014: Starting task: ch2-dz.ccsdttest Fri Apr 11 14:09:55 2014: ch2-dz.ccsdttest: passed Fri Apr 11 14:09:55 2014: Finished task: ch2-dz.ccsdttest in 0.000 s Fri Apr 11 14:09:55 2014: Task: ch2-dz.ccsdttest achieved 0.000 Gflops/sec Fri Apr 11 14:09:55 2014: Starting task: h2o-pvdz.lambdatest Fri Apr 11 14:09:55 2014: h2o-pvdz.lambdatest: passed Fri Apr 11 14:09:55 2014: Finished task: h2o-pvdz.lambdatest in 0.000 s Fri Apr 11 14:09:55 2014: Task: h2o-pvdz.lambdatest achieved 0.000 Gflops/sec Fri Apr 11 14:09:55 2014: Starting task: ch2-pvdz.lambdatest Fri Apr 11 14:09:55 2014: ch2-pvdz.lambdatest: passed Fri Apr 11 14:09:55 2014: Finished task: ch2-pvdz.lambdatest in 0.000 s Fri Apr 11 14:09:55 2014: Task: ch2-pvdz.lambdatest achieved 0.000 Gflops/sec |
— Reply to this email directly or view it on GitHub https://github.com/devinamatthews/aquarius/issues/1.
jeffhammond
solomonik
I am curious if the timer resolution is too low or if something is wrong with my build. I see 0.000s and 0.000 GF/s at the bottom of my output. If the time really is 0 then GF/s should be infinite.
Thanks,
Jeff