Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor operations. Aquarius is primarily focused on iterative methods such as CC, CI, and EOMCC.
License: BSD 3-Clause "New" or "Revised" License
It would be convenient and would save many cpu hours to have unit benchmarks for integrals, SCF, and CCSD/T/Q.
When configuring on Edison with an Intel environment, AQ includes the -lgomp link flag, yielding to both Intel and GNU OpenMP symbols being linked in, and causing errors when running with threads. We dealt with a similar problem before, I don't remember how/whether it was resolved.
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 Solver
================================================================================
Running 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
I get the following error when I run aquarius with any of the given test input files.
Running on 1 process with 1 thread
terminate called after throwing an instance of 'std::logic_error'
what(): Task type molecule not found
Aborted
@solomonik mentioned that he has seen this error before, but couldn't remember the solution. Any ideas?
Here is config.log.
The wiki is not cloned with the source, so users won't get any docs offline if they clone the repo.
I recommend that you move most of the wiki page to README.md to start, then split things off into components.
I'm happy to work on this, since I enjoy writing documentation as part of learning how things work.
Can you tell me how/where to use basis.basis_set to override the basis set directory? TOPDIR is different on the login and compute nodes of my system, so I need to replace /storage/home_intel/jrhammo with /home. Of course I can do this manually and recompile, but then I cannot run on the login node for debugging.
Tue Nov 3 23:03:38 2015: Starting task: h2o-pvdz.molecule
terminate called after throwing an instance of 'aquarius::input::BasisSetNotFoundError'
what(): /storage/home_intel/jrhammo/AQ-CTF/aquarius/basis/cc-pVDZ
Thanks!
When running w20 cc-pVDZ ccsd on 1024 processes, 6 threads per process on Edison, 1eints takes 8.4 seconds, in March 2013, it took 0.36. Subsequently for w25 cc-pVDZ ccsd on 4096 process, 6 threads per process on Edison, 1eints takes 1836 seconds, which seems completely unreasonable.
All the iterative CC methods appear to use MP2 as an initial guess. I'd really like to be able to telescope out e.g. MP2 ➡️ CCSD ➡️ CCSDT ➡️ CCSDTQ.
Any chance this is implemented already? If not, this issue serves as a feature request. I'll try to implement it over the holiday if I can find time.
(gdb) run c60.aq
Starting program: /home/jrhammon/Work/CHEMISTRY/AQUARIUS/install/bin/aquarius c60.aq
[Thread debugging using libthread_db enabled]
Using host libthread_db library "/lib/x86_64-linux-gnu/libthread_db.so.1".
warning: File "/opt/gcc/6.2.0/lib64/libstdc++.so.6.0.22-gdb.py" auto-loading has been declined by your `auto-load safe-path' set to "$debugdir:$datadir/auto-load".
To enable execution of this file add
add-auto-load-safe-path /opt/gcc/6.2.0/lib64/libstdc++.so.6.0.22-gdb.py
line to your configuration file "/home/jrhammon/.gdbinit".
To completely disable this security protection add
set auto-load safe-path /
line to your configuration file "/home/jrhammon/.gdbinit".
For more information about this security protection see the
"Auto-loading safe path" section in the GDB manual. E.g., run from the shell:
info "(gdb)Auto-loading safe path"
================================================================================
\ \ /\ / /
---- /__\ ----
---- /|_O|\ ---- ||
--- /______\ ---
/ __________ \ /==\ || || /==\ \/=\ || || || /==\
/_|____|___\ || || || || || || || || || || |\
/____|____|__\ \==|| \|=|/ \==/\\ || || \|=|/ \=\
/__|____|____|_\ // \|
/|____|____|____|\ \=/ \==/
/___|____|____|____\
/___|____|____|____|_\
/_|____|____|____|____|\
/____|____|____|____|____\ Novus Ordo Seclorum
/_|____|____|____|____|____\
/|___|____|____|____|____|___\
/__|____|____|____|____|____|__\
/__|____|____|____|____|____|____\
/|____|____|____|____|____|____|___\
================================================================================
Running on 1 process with 1 thread
Tue Dec 13 08:34:44 2016: Starting task: c60-pvdz.molecule
Program received signal SIGSEGV, Segmentation fault.
0x00000000009ec143 in aquarius::input::Molecule::initSymmetry (this=0x7fffffffc418, config=..., cartpos=...)
at ../src/input/molecule.cxx:1211
1211 for (int op = 0;op < group->getOrder();op++)
(gdb) bt
#0 0x00000000009ec143 in aquarius::input::Molecule::initSymmetry (this=0x7fffffffc418, config=..., cartpos=...)
at ../src/input/molecule.cxx:1211
#1 0x00000000009e8d4a in aquarius::input::Molecule::Molecule (this=0x7fffffffc418, config=..., arena=...)
at ../src/input/molecule.cxx:151
#2 0x00000000009e85a4 in aquarius::input::MoleculeTask::run (this=0x7fffffffc418, dag=..., arena=...)
at ../src/input/molecule.cxx:140
#3 0x0000000000b1291a in aquarius::task::TaskDAG::execute (this=0x7fffffffc418, world=...) at ../src/task/task.cxx:539
#4 0x0000000000a510f4 in main (argc=2, argv=0x7fffffffd0c8) at ../src/main/main.cxx:153
section c60-pvdz
{
molecule
{
coords cartesian,
units angstrom,
atom { C, 0.00000000, 6.57765970, 1.31474480 },
atom { C, 0.00000000, -6.57765970, 1.31474480 },
atom { C, 0.00000000, 6.57765970, -1.31474480 },
atom { C, 0.00000000, -6.57765970, -1.31474480 },
atom { C, 2.22517900, 5.72771700, 2.68998110 },
atom { C, -2.22517900, -5.72771700, 2.68998110 },
atom { C, -2.22517900, 5.72771700, -2.68998110 },
atom { C, 2.22517900, -5.72771700, -2.68998110 },
atom { C, -2.22517900, -5.72771700, -2.68998110 },
atom { C, 2.22517900, 5.72771700, -2.68998110 },
atom { C, 2.22517900, -5.72771700, 2.68998110 },
atom { C, -2.22517900, 5.72771700, 2.68998110 },
atom { C, 1.37523630, 4.35248070, 4.91516010 },
atom { C, -1.37523630, -4.35248070, 4.91516010 },
atom { C, -1.37523630, 4.35248070, -4.91516010 },
atom { C, 1.37523630, -4.35248070, -4.91516010 },
atom { C, -1.37523630, -4.35248070, -4.91516010 },
atom { C, 1.37523630, 4.35248070, -4.91516010 },
atom { C, 1.37523630, -4.35248070, 4.91516010 },
atom { C, -1.37523630, 4.35248070, 4.91516010 },
atom { C, 4.35248070, 4.91516010, 1.37523630 },
atom { C, -4.35248070, -4.91516010, 1.37523630 },
atom { C, -4.35248070, 4.91516010, -1.37523630 },
atom { C, 4.35248070, -4.91516010, -1.37523630 },
atom { C, -4.35248070, -4.91516010, -1.37523630 },
atom { C, 4.35248070, 4.91516010, -1.37523630 },
atom { C, 4.35248070, -4.91516010, 1.37523630 },
atom { C, -4.35248070, 4.91516010, 1.37523630 },
atom { C, 2.68998110, 2.22517900, 5.72771700 },
atom { C, -2.68998110, -2.22517900, 5.72771700 },
atom { C, -2.68998110, 2.22517900, -5.72771700 },
atom { C, 2.68998110, -2.22517900, -5.72771700 },
atom { C, -2.68998110, -2.22517900, -5.72771700 },
atom { C, 2.68998110, 2.22517900, -5.72771700 },
atom { C, 2.68998110, -2.22517900, 5.72771700 },
atom { C, -2.68998110, 2.22517900, 5.72771700 },
atom { C, 4.91516010, 1.37523630, 4.35248070 },
atom { C, -4.91516010, -1.37523630, 4.35248070 },
atom { C, -4.91516010, 1.37523630, -4.35248070 },
atom { C, 4.91516010, -1.37523630, -4.35248070 },
atom { C, -4.91516010, -1.37523630, -4.35248070 },
atom { C, 4.91516010, 1.37523630, -4.35248070 },
atom { C, 4.91516010, -1.37523630, 4.35248070 },
atom { C, -4.91516010, 1.37523630, 4.35248070 },
atom { C, 5.72771700, 2.68998110, 2.22517900 },
atom { C, -5.72771700, -2.68998110, 2.22517900 },
atom { C, -5.72771700, 2.68998110, -2.22517900 },
atom { C, 5.72771700, -2.68998110, -2.22517900 },
atom { C, -5.72771700, -2.68998110, -2.22517900 },
atom { C, 5.72771700, 2.68998110, -2.22517900 },
atom { C, 5.72771700, -2.68998110, 2.22517900 },
atom { C, -5.72771700, 2.68998110, 2.22517900 },
atom { C, 6.57765970, 1.31474480, 0.00000000 },
atom { C, -6.57765970, -1.31474480, 0.00000000 },
atom { C, -6.57765970, 1.31474480, 0.00000000 },
atom { C, 6.57765970, -1.31474480, 0.00000000 },
atom { C, 1.31474480, 0.00000000, 6.57765970 },
atom { C, -1.31474480, 0.00000000, 6.57765970 },
atom { C, -1.31474480, 0.00000000, -6.57765970 },
atom { C, 1.31474480, 0.00000000, -6.57765970 },
basis
basis_set cc-pVDZ
},
1eints,
#2eints,
#localaoscf,
#aomoints,
#ccsd,
#ccsd(t),
},
I'm trying to compile Aquarius on my Fedora 30 laptop, which comes with GCC 9.2.1.
After #22 there's no problem finding ctf; instead the compile fails with errors about ambiguities. For instance
In file included from ./src/convergence/complex_linear_krylov.hpp:10,
from src/cc/ccsdipgf.hpp:6,
from src/cc/ccsdipgf.cxx:1:
./src/convergence/davidson.hpp: At global scope:
./src/convergence/davidson.hpp:398:9: error: reference to ‘enable_if_t’ is ambiguous
398 | enable_if_t<is_same<typename decay_t<c_container>::value_type, T>::value, vector<dtype>>
| ^~~~~~~~~~~
In file included from ./external/stl_ext/include/algorithm.hpp:8,
from ./src/util/stl_ext.hpp:37,
from ./src/util/global.hpp:22,
from src/cc/ccsdipgf.hpp:4,
from src/cc/ccsdipgf.cxx:1:
./external/stl_ext/include/type_traits.hpp:31:7: note: candidates are: ‘template<bool T, class U> using enable_if_t = typename std::enable_if::type’
31 | using enable_if_t = typename enable_if<T,U>::type;
| ^~~~~~~~~~~
In file included from /usr/include/c++/9/bits/move.h:55,
from /usr/include/c++/9/bits/nested_exception.h:40,
from /usr/include/c++/9/exception:144,
from /usr/include/c++/9/ios:39,
from /usr/include/c++/9/istream:38,
from /usr/include/c++/9/sstream:38,
from /usr/include/c++/9/complex:45,
from ./external/lawrap/fortran.h:13,
from ./src/util/lawrap.hpp:16,
from ./src/util/global.hpp:12,
from src/cc/ccsdipgf.hpp:4,
from src/cc/ccsdipgf.cxx:1:
/usr/include/c++/9/type_traits:2384:11: note: ‘template<bool _Cond, class _Tp> using enable_if_t = typename std::enable_if::type’
2384 | using enable_if_t = typename enable_if<_Cond, _Tp>::type;
| ^~~~~~~~~~~
I'm having trouble converging a CCSDT wave function with the standard guess. Is it possible use converged CCSD amplitudes as the starting point for CCSDT?
does not correspond to previous measurements
Memory usage spikes during calculation of aomoints, outside of CTF write calls (which are now buffered based on available memory). From my email on 2.10.2015,
When running w15-cc-pVDZ on 384 cores with 1 process/core (which used to work in the past), my debugging output is telling me the following (first explanation then output below).
Here tot_mem_used keeps track of how much memory is used to store all CTF tensors on processor 0. The code successfully executes the write on line 920 of aomoints.cxx, but crashes immediately thereafter. Previously, the crash was inside the write, but with buffering the write works. However, the memory used is for some reason really high when the write occurs. It seems to be that Aquarius allocates something of size 1.5GB, while the write is of size (max over all processes) of .27 GB. My guess is that aomoints then runs out of memory right after the write, but I am not sure (getting a valgrind trace would take forever for this).
...
tot_mem_used = 4.61970E+08/5.20561E+08, proc_bytes_available() = 1.59376E+09
tot_mem_used = 4.68126E+08/5.26718E+08, proc_bytes_available() = 1.58760E+09
Performing write of 102600 (max 102600) elements (max mem 1.6E+06) in 1 parts 1.58550E+09 memory available, 5.28815E+08 used
max received elements is 270, mine are 270
Completed write of 102600 elements
Performing write of 102600 (max 102600) elements (max mem 1.6E+06) in 1 parts 1.58468E+09 memory available, 5.29636E+08 used
max received elements is 270, mine are 270
Completed write of 102600 elements
Performing write of 21600 (max 21600) elements (max mem 3.5E+05) in 1 parts 1.58543E+09 memory available, 5.28884E+08 used
max received elements is 60, mine are 60
Completed write of 21600 elements
Performing write of 21600 (max 21600) elements (max mem 3.5E+05) in 1 parts 1.58526E+09 memory available, 5.29057E+08 used
max received elements is 60, mine are 60
Completed write of 21600 elements
... // printfs from aomoints.cxx:920 here, most processes writing about 1.7M elements.
Performing write of 0 (max 17099072) elements (max mem 2.7E+08) in 4088 parts 4.87430E+07 memory available, 2.06557E+09 used
Completed write of 0 elements
// segfault here
aomoints is also clearly using more memory than before
For instance, in 2014 for w20 cc-pVDZ on 256 nodes of Edison with 1024 processes 6 threads/process,
Wed Mar 26 02:05:31 2014: Starting task: aomoints
Wed Mar 26 02:06:17 2014: Finished task: aomoints in 46.402 s
Wed Mar 26 02:06:17 2014: Task: aomoints achieved 5203.736 Gflops/sec
and now
Sun Jan 10 20:25:49 2016: Starting task: aomoints
Sun Jan 10 20:26:46 2016: Finished task: aomoints in 56.492 s
Sun Jan 10 20:26:46 2016: Task: aomoints achieved 1.133 Gflops/sec
For some reason, I do not get libkiss_fft with Elemental (git master as of two hours ago) on NERSC Edison. Because of this, AQUARIUS configure fails. Since AQUARIUS does not need this library, perhaps there is a way to not look for it.
libcint https://github.com/sunqm/libcint is an option to deal with GTO integrals.
I am creating this issue for tracking and posterity. I expect to solve it soon enough. If I've missed something obvious that solves this, please let me know.
jhammond@thetalogin1:~/AQUARIUS/aquarius$ ./configure MPIF77=ftn MPICC=cc MPICXX=CC --with-blas="-mkl" --with-lapack=="-mkl"
checking for a BSD-compatible install... /usr/bin/install -c
checking whether build environment is sane... yes
checking for a thread-safe mkdir -p... /usr/bin/mkdir -p
checking for gawk... gawk
checking whether make sets $(MAKE)... yes
checking whether make supports nested variables... yes
checking whether make supports nested variables... (cached) yes
checking whether to enable maintainer-specific portions of Makefiles... no
checking whether to compile using MPI... yes
checking whether the Fortran 77 compiler works... yes
checking for Fortran 77 compiler default output file name... a.out
checking for suffix of executables...
checking whether we are cross compiling... configure: error: in `/home/jhammond/AQUARIUS/aquarius':
configure: error: cannot run Fortran 77 compiled programs.
If you meant to cross compile, use `--host'.
See `config.log' for more details
The cause is obvious but to be explicit:
configure:3257: checking whether the Fortran 77 compiler works
configure:3279: ftn conftest.f >&5
configure:3283: $? = 0
configure:3331: result: yes
configure:3334: checking for Fortran 77 compiler default output file name
configure:3336: result: a.out
configure:3342: checking for suffix of executables
configure:3349: ftn -o conftest conftest.f >&5
configure:3353: $? = 0
configure:3375: result:
configure:3391: checking whether we are cross compiling
configure:3399: ftn -o conftest conftest.f >&5
configure:3403: $? = 0
configure:3410: ./conftest
Please verify that both the operating system and the processor support Intel(R) AVX512F, ADX, RDSEED, AVX512ER, AVX512PF and AVX512CD instructions.
configure:3414: $? = 1
configure:3421: error: in `/home/jhammond/AQUARIUS/aquarius':
configure:3423: error: cannot run Fortran 77 compiled programs.
If you meant to cross compile, use `--host'.
See `config.log' for more details
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