diff --git a/.gitignore b/.gitignore index 1ccd21ed..9a680274 100644 --- a/.gitignore +++ b/.gitignore @@ -15,6 +15,7 @@ output/ *.swo *.swp *~ +**/qchem_input.in #* dockerfiles/manylinux/wheelhouse gpu4pyscf/lib/bin diff --git a/examples/density.npz b/examples/density.npz deleted file mode 100644 index 3c044d03..00000000 Binary files a/examples/density.npz and /dev/null differ diff --git a/examples/log.out b/examples/log.out deleted file mode 100644 index 7bca1cc9..00000000 --- a/examples/log.out +++ /dev/null @@ -1,2646 +0,0 @@ -/usr/local/lib/python3.9/dist-packages/pyscf/dft/libxc.py:771: UserWarning: Since PySCF-2.3, B3LYP (and B3P86) are changed to the VWN-RPA variant, corresponding to the original definition by Stephens et al. (issue 1480) and the same as the B3LYP functional in Gaussian. To restore the VWN5 definition, you can put the setting "B3LYP_WITH_VWN5 = True" in pyscf_conf.py - warnings.warn('Since PySCF-2.3, B3LYP (and B3P86) are changed to the VWN-RPA variant, ' - - -******** ******** -method = DFRKS -initial guess = minao -damping factor = 0 -level_shift factor = 0 -DIIS = -diis_start_cycle = 1 -diis_space = 8 -SCF conv_tol = 1e-09 -SCF conv_tol_grad = None -SCF max_cycles = 50 -direct_scf = 1e-14 -direct_scf_tol = 1e-14 -chkfile to save SCF result = /tmp/tmp7otjvqpy -max_memory 32000 MB (current use 2144 MB) -XC library pyscf.dft.libxc version 6.1.0 - S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) -XC functionals = B3LYP - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) -radial grids: - Treutler-Ahlrichs [JCP 102, 346 (1995); DOI:10.1063/1.469408] (M4) radial grids - -becke partition: Becke, JCP 88, 2547 (1988); DOI:10.1063/1.454033 -pruning grids: -grids dens level: 3 -symmetrized grids: False -atomic radii adjust function: -User specified grid scheme (99, 590) -small_rho_cutoff = 1e-07 -Overwritten attributes screen_tol of - does not have attributes rhoj rhok disp -Set gradient conv threshold to 3.16228e-05 -Initial guess from minao. -Nelec from initial guess = 267.9879618320408 -num shells = 1042, num cGTOs = 3158 - CPU time for 2c2e 1.66 sec, wall time 0.09 sec, GPU time for 96.98 ms -Number of shells for each [l, nctr] group - [0 1] : 166 - [0 2] : 34 - [0 3] : 32 - [0 6] : 34 - [1 1] : 132 - [1 4] : 34 - [2 1] : 100 - [3 1] : 34 -Number of shells for each [l, nctr] group - [0 1] : 338 - [0 3] : 32 - [0 5] : 34 - [1 1] : 302 - [1 3] : 34 - [2 1] : 184 - [2 2] : 18 - [2 3] : 16 - [3 1] : 32 - [3 2] : 18 - [4 1] : 34 - CPU time for Initialize q_cond 2.29 sec, wall time 0.13 sec, GPU time for 125.90 ms -atom C rad-grids = 99, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 - 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 86 - 86 86 86 86 86 86 86 434 434 434 434 434 434 434 434 434 590 590 - 590 590 590 590 590 590 590 590 590 590 590 590 590 590 590 590 590 590 - 590 590 590 590 590 590 590 434 434 434 434 434 434 434 434 434 434 434 - 434 434 434 434 434 434 434 434 434] -atom H rad-grids = 99, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 - 50 50 50 50 50 50 50 50 50 50 86 86 86 86 86 86 86 434 - 434 434 434 434 434 434 434 590 590 590 590 590 590 590 590 590 590 590 - 590 590 590 590 590 590 590 590 590 590 590 590 590 590 590 434 434 434 - 434 434 434 434 434 434 434 434 434 434 434 434 434 434 434 434 434 434 - 434 434 434 434 434 434 434 434 434] -atom O rad-grids = 99, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 - 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 86 86 86 - 86 86 86 86 86 434 434 434 434 434 434 434 434 434 590 590 590 590 - 590 590 590 590 590 590 590 590 590 590 590 590 590 590 590 590 590 590 - 590 590 590 434 434 434 434 434 434 434 434 434 434 434 434 434 434 434 - 434 434 434 434 434 434 434 434 434] - CPU time for Initialize GPU cache 0.55 sec, wall time 0.40 sec, GPU time for 397.11 ms - CPU time for prepare intopt 2.93 sec, wall time 0.53 sec, GPU time for 529.99 ms -tot_boxes 14421, boxes in each direction [17 31 21] -size of aux basis 3158 - CPU time for solve 0 / 78 0.05 sec, wall time 0.03 sec, GPU time for 28.62 ms - CPU time for solve 1 / 78 0.00 sec, wall time 0.00 sec, GPU time for 7.19 ms - CPU time for solve 2 / 78 0.00 sec, wall time 0.00 sec, GPU time for 3.56 ms - CPU time for solve 3 / 78 0.00 sec, wall time 0.00 sec, GPU time for 7.30 ms - CPU time for solve 4 / 78 0.00 sec, wall time 0.00 sec, GPU time for 3.53 ms - CPU time for solve 5 / 78 0.00 sec, wall time 0.00 sec, GPU time for 3.60 ms - CPU time for solve 6 / 78 0.01 sec, wall time 0.00 sec, GPU time for 7.74 ms - CPU time for solve 7 / 78 0.00 sec, wall time 0.00 sec, GPU time for 3.14 ms - CPU time for solve 8 / 78 0.00 sec, wall time 0.00 sec, GPU time for 3.46 ms - CPU time for solve 9 / 78 0.00 sec, wall time 0.00 sec, GPU time for 3.90 ms - CPU time for solve 10 / 78 0.02 sec, wall time 0.01 sec, GPU time for 50.96 ms - CPU time for solve 11 / 78 0.00 sec, wall time 0.00 sec, GPU time for 9.44 ms - CPU time for solve 12 / 78 0.00 sec, wall time 0.00 sec, GPU time for 8.91 ms - CPU time for solve 13 / 78 0.00 sec, wall time 0.00 sec, GPU time for 9.23 ms - CPU time for solve 14 / 78 0.03 sec, wall time 0.01 sec, GPU time for 47.86 ms - CPU time for solve 15 / 78 0.01 sec, wall time 0.00 sec, GPU time for 24.75 ms - CPU time for solve 16 / 78 0.00 sec, wall time 0.00 sec, GPU time for 5.70 ms -Padding 12 grids -tot grids = 2147328 - CPU time for solve 17 / 78 0.01 sec, wall time 0.00 sec, GPU time for 6.62 ms - CPU time for solve 18 / 78 0.00 sec, wall time 0.00 sec, GPU time for 4.92 ms -Number of shells for each [l, nctr] group - [0 1] : 166 - [0 2] : 34 - [0 3] : 32 - [0 6] : 34 - [1 1] : 132 - [1 4] : 34 - [2 1] : 100 - [3 1] : 34 -Padding 2 basis for l=0 -Padding 2 basis for l=1 -Padding 2 basis for l=3 - CPU time for solve 19 / 78 0.06 sec, wall time 0.01 sec, GPU time for 40.71 ms - CPU time for solve 20 / 78 0.80 sec, wall time 0.01 sec, GPU time for 202.18 ms - CPU time for solve 21 / 78 0.01 sec, wall time 0.01 sec, GPU time for 21.45 ms - CPU time for solve 22 / 78 0.00 sec, wall time 0.00 sec, GPU time for 5.08 ms - CPU time for solve 23 / 78 0.00 sec, wall time 0.00 sec, GPU time for 5.05 ms - CPU time for solve 24 / 78 0.01 sec, wall time 0.00 sec, GPU time for 5.30 ms - CPU time for solve 25 / 78 0.01 sec, wall time 0.01 sec, GPU time for 27.85 ms - CPU time for solve 26 / 78 0.01 sec, wall time 0.00 sec, GPU time for 13.51 ms - CPU time for solve 27 / 78 0.01 sec, wall time 0.00 sec, GPU time for 9.64 ms - CPU time for solve 28 / 78 0.01 sec, wall time 0.01 sec, GPU time for 42.80 ms - CPU time for solve 29 / 78 0.00 sec, wall time 0.00 sec, GPU time for 7.64 ms - CPU time for solve 30 / 78 0.00 sec, wall time 0.00 sec, GPU time for 7.43 ms - CPU time for solve 31 / 78 0.01 sec, wall time 0.00 sec, GPU time for 7.07 ms - CPU time for solve 32 / 78 0.02 sec, wall time 0.01 sec, GPU time for 65.03 ms -Drop grids 411306 - CPU time for solve 33 / 78 0.01 sec, wall time 0.01 sec, GPU time for 30.90 ms -prune_by_density_: 10 padding grids - CPU time for setting up grids 7.96 sec, wall time 3.96 sec, GPU time for 3962.95 ms - CPU time for solve 34 / 78 0.01 sec, wall time 0.01 sec, GPU time for 25.05 ms -Number of shells for each [l, nctr] group - [0 1] : 166 - [0 2] : 34 - [0 3] : 32 - [0 6] : 34 - [1 1] : 132 - [1 4] : 34 - [2 1] : 100 - [3 1] : 34 -Padding 2 basis for l=0 -Padding 2 basis for l=1 -Padding 2 basis for l=3 - CPU time for solve 35 / 78 1.04 sec, wall time 0.02 sec, GPU time for 39.56 ms - CPU time for solve 36 / 78 0.01 sec, wall time 0.01 sec, GPU time for 39.48 ms - CPU time for solve 37 / 78 0.00 sec, wall time 0.00 sec, GPU time for 5.90 ms - CPU time for solve 38 / 78 0.00 sec, wall time 0.00 sec, GPU time for 5.88 ms - CPU time for solve 39 / 78 0.00 sec, wall time 0.00 sec, GPU time for 5.48 ms - CPU time for solve 40 / 78 0.01 sec, wall time 0.01 sec, GPU time for 54.62 ms - CPU time for solve 41 / 78 0.01 sec, wall time 0.01 sec, GPU time for 25.26 ms - CPU time for solve 42 / 78 0.01 sec, wall time 0.01 sec, GPU time for 18.93 ms - CPU time for solve 43 / 78 0.01 sec, wall time 0.01 sec, GPU time for 44.17 ms - CPU time for solve 44 / 78 0.01 sec, wall time 0.01 sec, GPU time for 25.39 ms - CPU time for solve 45 / 78 0.00 sec, wall time 0.00 sec, GPU time for 14.37 ms - CPU time for solve 46 / 78 0.00 sec, wall time 0.00 sec, GPU time for 3.76 ms - CPU time for solve 47 / 78 0.00 sec, wall time 0.00 sec, GPU time for 4.03 ms - CPU time for solve 48 / 78 0.00 sec, wall time 0.00 sec, GPU time for 3.97 ms - CPU time for solve 49 / 78 0.00 sec, wall time 0.00 sec, GPU time for 20.22 ms - CPU time for solve 50 / 78 0.00 sec, wall time 0.00 sec, GPU time for 11.63 ms - CPU time for solve 51 / 78 0.00 sec, wall time 0.00 sec, GPU time for 9.78 ms - CPU time for solve 52 / 78 0.01 sec, wall time 0.01 sec, GPU time for 16.44 ms - CPU time for solve 53 / 78 0.00 sec, wall time 0.00 sec, GPU time for 13.85 ms - CPU time for solve 54 / 78 0.00 sec, wall time 0.00 sec, GPU time for 7.95 ms - CPU time for solve 55 / 78 0.01 sec, wall time 0.01 sec, GPU time for 43.43 ms - CPU time for solve 56 / 78 0.00 sec, wall time 0.00 sec, GPU time for 8.14 ms - CPU time for solve 57 / 78 0.00 sec, wall time 0.00 sec, GPU time for 8.37 ms - CPU time for solve 58 / 78 0.00 sec, wall time 0.00 sec, GPU time for 9.00 ms - CPU time for solve 59 / 78 0.01 sec, wall time 0.01 sec, GPU time for 66.27 ms - CPU time for solve 60 / 78 0.01 sec, wall time 0.01 sec, GPU time for 32.21 ms - CPU time for solve 61 / 78 0.01 sec, wall time 0.01 sec, GPU time for 30.50 ms - CPU time for solve 62 / 78 0.01 sec, wall time 0.01 sec, GPU time for 56.13 ms - CPU time for solve 63 / 78 0.01 sec, wall time 0.01 sec, GPU time for 47.10 ms - CPU time for solve 64 / 78 0.01 sec, wall time 0.01 sec, GPU time for 19.57 ms - CPU time for solve 65 / 78 0.02 sec, wall time 0.02 sec, GPU time for 52.94 ms - CPU time for solve 66 / 78 0.00 sec, wall time 0.00 sec, GPU time for 16.76 ms - CPU time for solve 67 / 78 0.00 sec, wall time 0.00 sec, GPU time for 4.70 ms - CPU time for solve 68 / 78 0.00 sec, wall time 0.00 sec, GPU time for 4.90 ms - CPU time for solve 69 / 78 0.00 sec, wall time 0.00 sec, GPU time for 5.79 ms - CPU time for solve 70 / 78 0.01 sec, wall time 0.01 sec, GPU time for 23.55 ms - CPU time for solve 71 / 78 0.00 sec, wall time 0.00 sec, GPU time for 13.56 ms - CPU time for solve 72 / 78 0.01 sec, wall time 0.01 sec, GPU time for 15.06 ms - CPU time for solve 73 / 78 0.01 sec, wall time 0.01 sec, GPU time for 20.69 ms - CPU time for solve 74 / 78 0.01 sec, wall time 0.01 sec, GPU time for 17.70 ms - CPU time for solve 75 / 78 0.01 sec, wall time 0.01 sec, GPU time for 11.51 ms - CPU time for solve 76 / 78 0.01 sec, wall time 0.01 sec, GPU time for 21.46 ms - CPU time for solve 77 / 78 0.01 sec, wall time 0.01 sec, GPU time for 12.70 ms - CPU time for cholesky_eri 14.91 sec, wall time 5.44 sec, GPU time for 5438.43 ms -Available GPU mem 61029.695385 Mb, block_size 65536 - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.90 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 16.29 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.02 sec, GPU time for 16.33 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 7.04 ms - CPU time for eval vxc 0.02 sec, wall time 0.03 sec, GPU time for 26.30 ms - CPU time for integration 0.01 sec, wall time 0.01 sec, GPU time for 6.53 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 7.29 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 12.27 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 12.31 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 8.46 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 13.65 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.41 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.83 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 11.40 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 11.44 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 9.38 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 11.68 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 12.80 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 10.21 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 10.25 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.97 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.97 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.40 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 8.44 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 11.40 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 11.43 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 9.37 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 11.14 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 12.80 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 11.20 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 11.23 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 8.96 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 10.89 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.22 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 11.55 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 11.59 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 9.76 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 11.37 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 14.39 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 11.19 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 11.23 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 8.96 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 10.95 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.20 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 10.66 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 10.69 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 7.98 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 9.95 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 9.10 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.78 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 10.93 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 10.96 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 8.36 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 10.64 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.39 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.78 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 10.22 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 10.25 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.98 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.97 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.40 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 11.10 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 11.13 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 8.74 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 10.52 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.15 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 10.53 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 10.57 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 7.62 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 9.47 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.45 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 10.99 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 11.03 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 8.43 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 9.44 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.47 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 10.70 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 10.74 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 8.05 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 9.08 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 9.19 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 11.12 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 11.15 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 8.76 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 9.82 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.14 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.82 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 11.21 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 11.24 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 8.99 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 10.09 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.21 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 9.61 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 9.64 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.03 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.04 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 4.23 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 10.93 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 10.97 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 8.36 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 9.98 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.44 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 11.15 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 11.18 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 8.76 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 10.79 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.13 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 9.63 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 9.66 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.00 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.99 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 4.21 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 10.50 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 10.54 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 7.58 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 9.20 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.38 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 10.59 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 10.63 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 7.78 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 9.79 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.43 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 11.02 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 11.05 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 8.58 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 10.58 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.09 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 10.92 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 10.96 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 8.41 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 10.00 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.39 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 10.92 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 10.96 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 8.37 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 10.36 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.39 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 1.83 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 6.87 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 6.91 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 3.74 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 5.74 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 3.20 ms - CPU time for vxc tot 1.02 sec, wall time 1.04 sec, GPU time for 1042.54 ms - CPU time for init jk 0.00 sec, wall time 0.00 sec, GPU time for 0.32 ms -GPU Memory 60.983 GB available, block size = 256 - CPU time for vj and vk 0.54 sec, wall time 0.54 sec, GPU time for 544.86 ms - CPU time for jk total 0.55 sec, wall time 0.55 sec, GPU time for 550.20 ms -E1 = -10898.704328267939 Ecoul = 5062.838287469599 Exc = -255.73103596807357 -init E= -1923.60341213732 - CPU time for total prep 25.49 sec, wall time 7.71 sec, GPU time for 7709.23 ms - CPU time for DIIS 0.00 sec, wall time 0.00 sec, GPU time for 0.04 ms - CPU time for eig 0.03 sec, wall time 0.03 sec, GPU time for 33.07 ms - CPU time for dm 0.00 sec, wall time 0.01 sec, GPU time for 4.30 ms -Available GPU mem 60878.934425 Mb, block_size 65536 - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.94 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.30 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.11 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.87 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.39 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.22 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.25 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.41 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.52 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.88 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.86 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 12.81 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.37 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.25 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.85 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.53 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.57 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 7.00 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 9.00 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 13.05 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.37 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.70 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.63 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.37 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.74 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 7.26 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.25 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 14.63 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.40 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.74 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.76 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.46 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.84 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.97 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.98 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 9.26 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.84 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.11 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.26 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.32 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.49 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.38 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.25 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.27 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.45 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.52 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.50 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.26 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.65 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.64 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.24 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.42 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.19 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.20 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.44 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.82 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.92 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.87 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 9.14 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.26 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.50 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.08 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.19 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.35 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.65 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.64 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.31 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.76 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 5.76 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 4.25 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.09 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.22 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.51 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.48 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.28 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.52 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.18 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.15 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.78 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.75 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 3.74 ms - CPU time for eval vxc 0.00 sec, wall time 0.01 sec, GPU time for 5.56 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 4.21 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.63 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.59 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.23 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.38 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.78 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.72 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.73 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.56 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.44 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.83 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.15 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.33 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.27 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.07 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.09 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.24 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.18 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.49 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.09 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.22 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.22 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.48 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 1.84 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 2.74 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 3.22 ms - CPU time for vxc tot 0.63 sec, wall time 0.64 sec, GPU time for 642.04 ms - CPU time for init jk 0.00 sec, wall time 0.00 sec, GPU time for 0.24 ms -GPU Memory 60.838 GB available, block size = 256 - CPU time for vj and vk 0.43 sec, wall time 0.43 sec, GPU time for 427.76 ms - CPU time for jk total 0.43 sec, wall time 0.43 sec, GPU time for 429.02 ms - CPU time for veff 1.06 sec, wall time 1.07 sec, GPU time for 1071.17 ms -E1 = -10955.162711337603 Ecoul = 5130.273711712046 Exc = -251.31918978943236 - CPU time for energy 0.00 sec, wall time 0.00 sec, GPU time for 1.04 ms - CPU time for total 1.10 sec, wall time 1.11 sec, GPU time for 1112.83 ms -cycle= 1 E= -1908.21452478589 delta_E= 15.4 |ddm|= 7.39 -diis-norm(errvec)=6.333 -diis-c [-40.1068363 1. ] - CPU time for DIIS 0.01 sec, wall time 0.01 sec, GPU time for 10.88 ms - CPU time for eig 0.03 sec, wall time 0.03 sec, GPU time for 33.19 ms - CPU time for dm 0.00 sec, wall time 0.00 sec, GPU time for 1.09 ms -Available GPU mem 60836.679065 Mb, block_size 65536 - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.30 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.07 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.14 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.39 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.09 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.24 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.26 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.49 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.52 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.88 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.86 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 12.79 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.36 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.16 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.83 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.41 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.53 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.92 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.97 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 12.82 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.38 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.73 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.69 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.37 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.73 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 7.23 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.84 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 14.53 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.37 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.70 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.74 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.37 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.82 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.83 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.97 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.93 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 9.22 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.11 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.25 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.87 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.53 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.38 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.24 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.24 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.49 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.78 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.28 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.54 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.50 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.25 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.82 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.64 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.68 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.38 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.44 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.09 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.28 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.43 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.50 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.82 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.97 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.78 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 9.17 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.51 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.38 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.11 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.36 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.65 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.68 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.27 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.76 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 4.77 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 4.22 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.21 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.22 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.44 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.54 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.56 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.27 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.82 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.77 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 3.82 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 4.87 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 4.28 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.66 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.75 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.78 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.46 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.73 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.79 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.79 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.50 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.77 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.19 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.36 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.34 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.17 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.23 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.21 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.48 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.09 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.21 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.18 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.48 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 1.83 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 2.71 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 4.33 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 3.23 ms - CPU time for vxc tot 0.64 sec, wall time 0.65 sec, GPU time for 645.88 ms - CPU time for init jk 0.00 sec, wall time 0.00 sec, GPU time for 0.26 ms -GPU Memory 60.796 GB available, block size = 256 - CPU time for vj and vk 0.43 sec, wall time 0.43 sec, GPU time for 427.14 ms - CPU time for jk total 0.43 sec, wall time 0.43 sec, GPU time for 428.48 ms - CPU time for veff 1.06 sec, wall time 1.07 sec, GPU time for 1074.47 ms -E1 = -10870.505995105135 Ecoul = 5037.948004201548 Exc = -241.90949711751878 - CPU time for energy 0.00 sec, wall time 0.00 sec, GPU time for 1.03 ms - CPU time for total 1.11 sec, wall time 1.12 sec, GPU time for 1120.81 ms -cycle= 2 E= -1906.47382339201 delta_E= 1.74 |ddm|= 26.3 -diis-norm(errvec)=11.2259 -diis-c [-2.24045656 0.64387493 0.35612507] - CPU time for DIIS 0.00 sec, wall time 0.00 sec, GPU time for 2.28 ms - CPU time for eig 0.03 sec, wall time 0.03 sec, GPU time for 33.40 ms - CPU time for dm 0.00 sec, wall time 0.00 sec, GPU time for 1.12 ms -Available GPU mem 60800.582041 Mb, block_size 65536 - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.31 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.06 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.16 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.40 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.09 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.24 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.40 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.49 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.54 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.92 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.53 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 12.91 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.37 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.21 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.17 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.48 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.54 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.93 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.88 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 12.91 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.36 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.64 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.20 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.32 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.72 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 7.20 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 9.19 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 14.53 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.38 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.70 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.45 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.35 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.82 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.92 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.83 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 9.18 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.07 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.21 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.78 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.47 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.38 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.20 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.18 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.45 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.26 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.50 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.40 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.24 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.63 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.59 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.56 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.37 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.06 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.17 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.18 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.45 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.78 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.82 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.92 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.92 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 9.17 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.52 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.52 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.24 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.35 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.64 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.63 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.31 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.75 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 4.81 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 4.25 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.20 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.16 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.48 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.51 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.98 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.24 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.75 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 3.77 ms - CPU time for eval vxc 0.00 sec, wall time 0.01 sec, GPU time for 5.59 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 4.25 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.64 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.65 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.31 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.44 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.73 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.77 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.78 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.52 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.18 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.42 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.07 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.16 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.09 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.27 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.16 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.49 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.09 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.23 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.06 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.47 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 1.82 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 2.74 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 4.72 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 3.23 ms - CPU time for vxc tot 0.63 sec, wall time 0.64 sec, GPU time for 643.54 ms - CPU time for init jk 0.00 sec, wall time 0.00 sec, GPU time for 0.26 ms -GPU Memory 60.759 GB available, block size = 256 - CPU time for vj and vk 0.43 sec, wall time 0.43 sec, GPU time for 427.16 ms - CPU time for jk total 0.43 sec, wall time 0.43 sec, GPU time for 428.56 ms - CPU time for veff 1.06 sec, wall time 1.07 sec, GPU time for 1072.22 ms -E1 = -10917.52218310707 Ecoul = 5087.603547254785 Exc = -247.31110144481005 - CPU time for energy 0.00 sec, wall time 0.00 sec, GPU time for 1.06 ms - CPU time for total 1.10 sec, wall time 1.11 sec, GPU time for 1110.23 ms -cycle= 3 E= -1909.236072668 delta_E= -2.76 |ddm|= 20.1 -diis-norm(errvec)=0.939013 -diis-c [-0.29014755 0.23057407 0.1237623 0.64566363] - CPU time for DIIS 0.00 sec, wall time 0.00 sec, GPU time for 2.51 ms - CPU time for eig 0.03 sec, wall time 0.03 sec, GPU time for 33.74 ms - CPU time for dm 0.00 sec, wall time 0.00 sec, GPU time for 1.11 ms -Available GPU mem 60764.485017 Mb, block_size 65536 - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.82 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.31 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.08 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.21 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.41 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.10 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.23 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.31 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.44 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.52 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.90 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.15 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 12.80 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.78 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.36 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.22 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.26 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.46 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.54 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.92 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.94 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 12.89 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.38 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.70 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.73 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.42 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.75 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 7.28 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.28 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 14.65 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.42 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.77 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.77 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.53 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.83 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.00 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.97 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 9.24 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.10 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.28 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.27 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.48 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.78 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.38 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.21 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.16 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.46 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.50 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.10 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.24 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.64 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.64 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.63 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.44 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.84 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.09 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.21 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.17 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.48 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.82 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.94 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.52 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 9.18 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.48 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.47 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.15 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.35 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.65 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.60 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.33 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.76 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 5.38 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 4.25 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.21 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.20 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.49 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.49 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.46 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.23 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.85 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.81 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 3.86 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 5.49 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 4.23 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.63 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.63 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.63 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.40 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.73 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.79 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.81 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.47 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.17 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.33 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.53 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.02 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.05 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.19 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.20 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.43 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.11 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.25 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.25 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.55 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 1.83 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 2.71 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 3.75 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 3.23 ms - CPU time for vxc tot 0.63 sec, wall time 0.64 sec, GPU time for 642.56 ms - CPU time for init jk 0.00 sec, wall time 0.00 sec, GPU time for 0.24 ms -GPU Memory 60.723 GB available, block size = 256 - CPU time for vj and vk 0.43 sec, wall time 0.43 sec, GPU time for 428.36 ms - CPU time for jk total 0.43 sec, wall time 0.43 sec, GPU time for 429.64 ms - CPU time for veff 1.06 sec, wall time 1.07 sec, GPU time for 1072.31 ms -E1 = -10923.232502236997 Ecoul = 5093.55006008588 Exc = -247.55765046243755 - CPU time for energy 0.00 sec, wall time 0.00 sec, GPU time for 1.10 ms - CPU time for total 1.10 sec, wall time 1.11 sec, GPU time for 1110.93 ms -cycle= 4 E= -1909.24642798446 delta_E= -0.0104 |ddm|= 1.08 -diis-norm(errvec)=0.585672 -diis-c [-0.02949794 0.0649048 0.02582194 0.37429736 0.53497589] - CPU time for DIIS 0.00 sec, wall time 0.00 sec, GPU time for 2.61 ms - CPU time for eig 0.03 sec, wall time 0.03 sec, GPU time for 33.86 ms - CPU time for dm 0.00 sec, wall time 0.00 sec, GPU time for 1.09 ms -Available GPU mem 60728.387993 Mb, block_size 65536 - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.82 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.62 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.09 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.15 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.39 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.09 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.21 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.25 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.49 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.78 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.54 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.92 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.91 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 12.79 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.37 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.22 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.83 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.45 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.54 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.93 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.93 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 12.92 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.36 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.65 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.62 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.42 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.75 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 7.29 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.91 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 14.66 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.39 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.72 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.71 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.43 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.84 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.97 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.94 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 9.18 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.11 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.25 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.55 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.49 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.38 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.20 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.21 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.46 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.50 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.41 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.29 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.65 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.66 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.61 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.51 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.11 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.27 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.47 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.48 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.83 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.92 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.84 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 9.17 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.52 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.51 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.24 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.83 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.39 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.76 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.77 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.42 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.77 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 3.83 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 4.78 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 4.29 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.21 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.17 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.48 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.50 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.46 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.34 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.77 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 5.77 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 4.29 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.65 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.71 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.70 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.43 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.73 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.78 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.75 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.51 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.17 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.37 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.93 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.14 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.84 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.09 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.22 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.21 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.47 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.22 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.18 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.56 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 1.83 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.28 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 2.71 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 4.32 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 3.25 ms - CPU time for vxc tot 0.63 sec, wall time 0.65 sec, GPU time for 646.28 ms - CPU time for init jk 0.00 sec, wall time 0.00 sec, GPU time for 0.25 ms -GPU Memory 60.687 GB available, block size = 256 - CPU time for vj and vk 0.43 sec, wall time 0.43 sec, GPU time for 427.83 ms - CPU time for jk total 0.43 sec, wall time 0.43 sec, GPU time for 431.03 ms - CPU time for veff 1.07 sec, wall time 1.08 sec, GPU time for 1077.44 ms -E1 = -10921.671290803164 Ecoul = 5091.974415094033 Exc = -247.54963384903286 - CPU time for energy 0.00 sec, wall time 0.00 sec, GPU time for 1.07 ms - CPU time for total 1.11 sec, wall time 1.12 sec, GPU time for 1116.22 ms -cycle= 5 E= -1909.25284492907 delta_E= -0.00642 |ddm|= 0.384 -diis-norm(errvec)=0.179098 -diis-c [-0.00375265 0.01486629 0.00110054 0.13961497 0.29694379 0.54747441] - CPU time for DIIS 0.00 sec, wall time 0.00 sec, GPU time for 2.81 ms - CPU time for eig 0.03 sec, wall time 0.03 sec, GPU time for 33.20 ms - CPU time for dm 0.00 sec, wall time 0.00 sec, GPU time for 1.06 ms -Available GPU mem 60692.290969 Mb, block_size 65536 - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.31 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.26 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.33 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.40 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.78 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.20 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.16 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.48 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.54 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.86 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.41 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 12.80 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.39 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.24 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.23 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.53 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.54 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.93 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.67 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 12.91 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.36 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.65 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.57 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.30 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.74 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 7.28 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.87 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 14.60 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.36 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.63 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.62 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.32 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.81 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.90 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.77 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 9.16 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.11 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.26 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.26 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.58 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.39 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.23 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.22 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.52 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.78 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.49 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.46 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.25 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.64 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.64 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.64 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.52 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.11 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.27 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.24 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.49 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.81 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.89 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.88 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 9.19 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.26 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.49 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.42 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.24 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.35 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.63 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.61 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.32 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.76 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 3.77 ms - CPU time for eval vxc 0.00 sec, wall time 0.01 sec, GPU time for 5.70 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 4.25 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.21 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.77 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.48 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.26 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.50 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.47 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.25 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.79 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 3.78 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 5.74 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 4.24 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.66 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.68 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.43 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.51 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.73 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.79 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.79 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.51 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.17 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.37 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.30 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.15 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.78 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.06 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.17 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.77 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.40 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.06 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.16 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.14 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.38 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 1.83 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 2.69 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 4.65 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 3.20 ms - CPU time for vxc tot 0.63 sec, wall time 0.64 sec, GPU time for 644.25 ms - CPU time for init jk 0.00 sec, wall time 0.00 sec, GPU time for 0.23 ms -GPU Memory 60.651 GB available, block size = 256 - CPU time for vj and vk 0.43 sec, wall time 0.43 sec, GPU time for 427.52 ms - CPU time for jk total 0.43 sec, wall time 0.43 sec, GPU time for 428.74 ms - CPU time for veff 1.06 sec, wall time 1.07 sec, GPU time for 1073.09 ms -E1 = -10921.558111075849 Ecoul = 5091.862638861266 Exc = -247.5516614201335 - CPU time for energy 0.00 sec, wall time 0.00 sec, GPU time for 0.96 ms - CPU time for total 1.10 sec, wall time 1.11 sec, GPU time for 1111.26 ms -cycle= 6 E= -1909.25346900562 delta_E= -0.000624 |ddm|= 0.098 -diis-norm(errvec)=0.0689944 -diis-c [-1.82514027e-04 -6.89627384e-04 -3.73518026e-03 2.95145264e-02 - 1.01532309e-01 3.31594871e-01 5.41783102e-01] - CPU time for DIIS 0.00 sec, wall time 0.00 sec, GPU time for 2.91 ms - CPU time for eig 0.03 sec, wall time 0.03 sec, GPU time for 34.03 ms - CPU time for dm 0.00 sec, wall time 0.00 sec, GPU time for 1.06 ms -Available GPU mem 60656.193945 Mb, block_size 65536 - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.30 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.06 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.71 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.37 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.07 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.19 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.21 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.44 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.78 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.53 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.90 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.85 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 12.86 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.38 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.22 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.39 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.49 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.56 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.97 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.89 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 13.08 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.41 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.73 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.64 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.48 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 7.38 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.33 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 14.89 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.41 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.74 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.69 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.36 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.78 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.84 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.95 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.91 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 9.23 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.10 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.24 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.20 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.52 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.37 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.20 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.19 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.44 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.26 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.50 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.48 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.25 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.83 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.64 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.65 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.24 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.45 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.21 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.21 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.49 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.81 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.92 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.87 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 9.17 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.50 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.07 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.23 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.35 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.63 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.61 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.42 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.77 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 3.83 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 5.80 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 4.28 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.10 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.27 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.84 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.48 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.49 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.48 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.25 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.82 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.78 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 3.83 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 5.56 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 4.30 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.66 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.64 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.57 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.44 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.73 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.78 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.36 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.50 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.17 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.35 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.33 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.16 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.21 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.08 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.48 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.21 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.20 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.48 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 1.82 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 2.70 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 3.72 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 3.22 ms - CPU time for vxc tot 0.63 sec, wall time 0.64 sec, GPU time for 643.45 ms - CPU time for init jk 0.00 sec, wall time 0.00 sec, GPU time for 0.24 ms -GPU Memory 60.615 GB available, block size = 256 - CPU time for vj and vk 0.43 sec, wall time 0.43 sec, GPU time for 428.24 ms - CPU time for jk total 0.43 sec, wall time 0.43 sec, GPU time for 429.46 ms - CPU time for veff 1.06 sec, wall time 1.07 sec, GPU time for 1073.02 ms -E1 = -10921.789758976813 Ecoul = 5092.105235771018 Exc = -247.56271430212462 - CPU time for energy 0.00 sec, wall time 0.00 sec, GPU time for 0.99 ms - CPU time for total 1.10 sec, wall time 1.11 sec, GPU time for 1112.16 ms -cycle= 7 E= -1909.25357287882 delta_E= -0.000104 |ddm|= 0.0385 -diis-norm(errvec)=0.0100344 -diis-c [-2.12734301e-05 -8.58540501e-04 -1.72135690e-03 6.59989103e-03 - 3.14372466e-02 1.20448554e-01 2.28050551e-01 6.16043655e-01] - CPU time for DIIS 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eig 0.03 sec, wall time 0.03 sec, GPU time for 34.19 ms - CPU time for dm 0.00 sec, wall time 0.00 sec, GPU time for 1.08 ms -Available GPU mem 60620.096921 Mb, block_size 65536 - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.29 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.07 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.98 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.40 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.22 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.24 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.49 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.78 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.54 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.94 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.90 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 12.93 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.37 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.21 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.78 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.52 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.57 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.98 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.99 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 13.04 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.78 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.38 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.70 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.66 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.42 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.76 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 7.29 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.88 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 14.80 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.42 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.72 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 9.92 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.43 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.82 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.93 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.97 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 9.17 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.22 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.85 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.48 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.38 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.21 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.21 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.47 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.84 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.50 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.29 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.26 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.66 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.69 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.65 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.53 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.11 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.27 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.59 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.56 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.81 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.92 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.94 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 9.19 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.50 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.53 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.24 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.36 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.66 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.69 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.30 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.77 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 4.82 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 4.28 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.11 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.22 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.21 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.48 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.30 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.54 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.57 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.29 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.77 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 3.82 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.68 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 4.27 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.63 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.60 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.26 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.41 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.73 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.77 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.85 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.47 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.16 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.34 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.93 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.11 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.21 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.08 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.49 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.21 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.85 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.47 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 1.83 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 2.70 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 4.57 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 3.22 ms - CPU time for vxc tot 0.64 sec, wall time 0.65 sec, GPU time for 647.99 ms - CPU time for init jk 0.00 sec, wall time 0.00 sec, GPU time for 0.24 ms -GPU Memory 60.579 GB available, block size = 256 - CPU time for vj and vk 0.43 sec, wall time 0.43 sec, GPU time for 427.98 ms - CPU time for jk total 0.43 sec, wall time 0.43 sec, GPU time for 429.25 ms - CPU time for veff 1.07 sec, wall time 1.08 sec, GPU time for 1077.34 ms -E1 = -10921.798699253273 Ecoul = 5092.114914393011 Exc = -247.5634541960764 - CPU time for energy 0.00 sec, wall time 0.00 sec, GPU time for 1.03 ms - CPU time for total 1.11 sec, wall time 1.12 sec, GPU time for 1116.88 ms -cycle= 8 E= -1909.25357442724 delta_E= -1.55e-06 |ddm|= 0.00602 -diis-norm(errvec)=0.00495512 -diis-c [-1.83585845e-06 -3.65024374e-04 -5.70775864e-04 6.25801809e-04 - 7.08709957e-03 3.22576256e-02 6.77284069e-02 3.58195122e-01 - 5.35041744e-01] - CPU time for DIIS 0.00 sec, wall time 0.00 sec, GPU time for 3.42 ms - CPU time for eig 0.03 sec, wall time 0.03 sec, GPU time for 33.34 ms - CPU time for dm 0.00 sec, wall time 0.00 sec, GPU time for 1.08 ms -Available GPU mem 60583.999897 Mb, block_size 65536 - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.30 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.06 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.95 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.39 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.78 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.09 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.20 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.18 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.48 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.54 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.93 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 9.07 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 13.08 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.39 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.26 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.24 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.51 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.57 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.93 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.12 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 12.91 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.82 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.38 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.71 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.70 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.41 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.75 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 7.28 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.29 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 14.63 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.40 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.74 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.81 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.46 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.85 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.01 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.01 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 9.30 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.13 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.31 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.32 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.55 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.38 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.23 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.19 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.47 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.28 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.53 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.54 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.29 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.66 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.71 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.66 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.55 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.12 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.30 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.86 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.62 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.83 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.94 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.93 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 9.27 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.29 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.57 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.50 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.23 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.36 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.65 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.35 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.31 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.77 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 5.94 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 4.26 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.21 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.96 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.47 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.50 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.45 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.34 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.77 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 3.83 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 5.42 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 4.24 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.64 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.63 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.67 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.43 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.72 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.77 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.75 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.50 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.17 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.39 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.68 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.15 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.06 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.16 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.13 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.39 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.07 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.22 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.22 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.48 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 1.82 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 2.71 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 3.75 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 3.22 ms - CPU time for vxc tot 0.64 sec, wall time 0.64 sec, GPU time for 645.12 ms - CPU time for init jk 0.00 sec, wall time 0.00 sec, GPU time for 0.24 ms -GPU Memory 60.543 GB available, block size = 256 - CPU time for vj and vk 0.43 sec, wall time 0.43 sec, GPU time for 428.17 ms - CPU time for jk total 0.43 sec, wall time 0.43 sec, GPU time for 429.53 ms - CPU time for veff 1.07 sec, wall time 1.07 sec, GPU time for 1074.77 ms -E1 = -10921.794543837292 Ecoul = 5092.110789892958 Exc = -247.56348561404877 - CPU time for energy 0.00 sec, wall time 0.00 sec, GPU time for 1.07 ms - CPU time for total 1.10 sec, wall time 1.11 sec, GPU time for 1113.86 ms -cycle= 9 E= -1909.25357492929 delta_E= -5.02e-07 |ddm|= 0.00233 -diis-norm(errvec)=0.00128601 -diis-c [-2.32474412e-07 5.89920055e-01 -7.95796497e-05 -3.08442857e-05 - 9.17221870e-04 4.56052925e-03 1.05286177e-02 1.22584492e-01 - 2.71599509e-01] - CPU time for DIIS 0.00 sec, wall time 0.00 sec, GPU time for 3.41 ms - CPU time for eig 0.03 sec, wall time 0.03 sec, GPU time for 33.34 ms - CPU time for dm 0.00 sec, wall time 0.00 sec, GPU time for 1.11 ms -Available GPU mem 60583.999897 Mb, block_size 65536 - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.82 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.31 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.07 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.23 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.40 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.09 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.22 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.26 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.48 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.55 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.94 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.95 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 12.83 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.39 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.26 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.88 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.54 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.57 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.94 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.98 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 12.92 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.37 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.65 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.45 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.42 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.82 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.76 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 7.30 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 9.29 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 14.64 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.37 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.68 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.31 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.37 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.83 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.96 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.97 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 9.14 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.78 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.20 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.93 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.43 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.37 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.23 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.24 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.49 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.28 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.55 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.18 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.30 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.66 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.66 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.69 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.55 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.11 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.28 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.25 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.53 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.83 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.94 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.11 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 9.18 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.26 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.50 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.47 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.25 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.39 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.70 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.70 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.35 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.76 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 4.80 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 4.24 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.09 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.21 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.21 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.49 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.26 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.49 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.48 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.25 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.89 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.79 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 3.95 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 4.98 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 4.25 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.64 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.64 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.64 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.44 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.73 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.77 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.73 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.51 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.18 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.36 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.37 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.15 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.23 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.24 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.48 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.21 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.81 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.56 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 1.83 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.28 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 2.73 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 4.63 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 3.26 ms - CPU time for vxc tot 0.63 sec, wall time 0.64 sec, GPU time for 644.93 ms - CPU time for init jk 0.00 sec, wall time 0.00 sec, GPU time for 0.28 ms -GPU Memory 60.543 GB available, block size = 256 - CPU time for vj and vk 0.43 sec, wall time 0.43 sec, GPU time for 428.84 ms - CPU time for jk total 0.43 sec, wall time 0.43 sec, GPU time for 430.17 ms - CPU time for veff 1.07 sec, wall time 1.08 sec, GPU time for 1075.21 ms -E1 = -10921.796386438766 Ecoul = 5092.112687001129 Exc = -247.56354015018923 - CPU time for energy 0.00 sec, wall time 0.00 sec, GPU time for 1.09 ms - CPU time for total 1.11 sec, wall time 1.11 sec, GPU time for 1114.29 ms -cycle= 10 E= -1909.25357495873 delta_E= -2.94e-08 |ddm|= 0.00074 -diis-norm(errvec)=0.000547107 -diis-c [-1.70912323e-08 3.48670839e-01 5.34406818e-01 -2.61873147e-04 - -5.36780272e-04 -1.55385053e-03 -2.37883986e-03 2.82902725e-02 - 9.33634144e-02] - CPU time for DIIS 0.00 sec, wall time 0.00 sec, GPU time for 3.40 ms - CPU time for eig 0.03 sec, wall time 0.03 sec, GPU time for 33.82 ms - CPU time for dm 0.00 sec, wall time 0.00 sec, GPU time for 1.08 ms -Available GPU mem 60583.999897 Mb, block_size 65536 - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.30 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.06 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.88 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.41 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.78 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.22 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.19 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.48 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.54 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.88 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.90 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 12.81 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.38 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.22 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.20 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.45 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.54 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.94 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.53 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 12.93 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.35 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.64 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.64 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.31 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.75 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 7.29 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 9.06 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 14.58 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.35 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.64 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.62 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.31 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.82 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.94 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.15 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 9.17 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.10 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.27 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.26 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.57 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.39 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.25 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.27 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.52 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.26 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.50 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.51 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.25 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.83 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.64 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.63 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.65 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.50 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.84 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.12 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.33 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.56 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.49 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.81 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.91 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.93 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 9.13 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.25 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.47 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 9.32 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.18 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.35 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.62 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.26 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.34 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.76 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 5.75 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 4.26 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.09 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.21 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.80 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.54 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.29 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.52 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.50 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.23 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.78 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.76 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 5.79 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 4.28 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.65 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.65 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.28 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.44 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.73 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.83 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.85 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.50 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.17 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.33 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.37 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.16 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.78 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.22 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.50 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.40 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.78 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.06 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.15 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.15 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.39 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 1.83 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.26 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 2.67 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 4.43 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 3.20 ms - CPU time for vxc tot 0.63 sec, wall time 0.64 sec, GPU time for 645.39 ms - CPU time for init jk 0.00 sec, wall time 0.00 sec, GPU time for 0.24 ms -GPU Memory 60.543 GB available, block size = 256 - CPU time for vj and vk 0.43 sec, wall time 0.43 sec, GPU time for 427.84 ms - CPU time for jk total 0.43 sec, wall time 0.43 sec, GPU time for 429.08 ms - CPU time for veff 1.06 sec, wall time 1.07 sec, GPU time for 1074.57 ms -E1 = -10921.796976723152 Ecoul = 5092.113339785221 Exc = -247.5636026560398 - CPU time for energy 0.00 sec, wall time 0.00 sec, GPU time for 1.01 ms - CPU time for total 1.10 sec, wall time 1.11 sec, GPU time for 1114.03 ms -cycle= 11 E= -1909.25357496487 delta_E= -6.14e-09 |ddm|= 0.000258 -diis-norm(errvec)=0.000146701 -diis-c [-4.53630080e-09 1.16511289e-01 2.67916601e-01 5.96408688e-01 - -5.54358710e-05 -5.22314218e-04 -1.26038600e-03 2.35624601e-03 - 1.86453127e-02] - CPU time for DIIS 0.00 sec, wall time 0.00 sec, GPU time for 3.31 ms - CPU time for eig 0.03 sec, wall time 0.03 sec, GPU time for 34.15 ms - CPU time for dm 0.00 sec, wall time 0.00 sec, GPU time for 1.11 ms -Available GPU mem 60583.999897 Mb, block_size 65536 - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.82 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.29 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.07 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.84 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.40 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.23 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.33 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.48 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.54 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.92 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.92 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 12.96 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.40 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.24 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.25 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.52 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.57 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.98 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.99 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 13.16 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.82 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.41 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.73 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.74 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.42 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.78 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 7.35 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.36 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 14.73 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.38 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.73 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.75 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.31 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.81 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.93 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.54 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 9.18 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.11 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.26 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.28 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.55 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.38 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.21 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.97 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 6.47 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.82 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.49 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.45 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.25 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.64 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.63 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.22 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.44 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.21 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.25 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.47 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.78 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.82 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.91 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.90 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 9.18 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.26 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.51 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.11 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.26 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.35 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.64 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.66 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.32 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.76 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 3.77 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 5.75 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 4.24 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.21 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.51 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.46 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.26 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.50 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 8.50 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.23 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.76 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 3.77 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 5.53 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 4.25 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.64 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.64 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.46 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.45 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 2.72 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 5.79 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 6.79 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 8.49 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.80 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.17 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.36 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.32 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 11.14 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.81 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.21 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.23 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.48 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 3.79 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 3.08 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 6.21 ms - CPU time for eval vxc 0.01 sec, wall time 0.01 sec, GPU time for 7.23 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 10.48 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 1.83 ms - CPU time for extract sparse ao 0.00 sec, wall time 0.00 sec, GPU time for 1.27 ms - CPU time for eval rho 0.00 sec, wall time 0.00 sec, GPU time for 2.70 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 3.71 ms - CPU time for integration 0.00 sec, wall time 0.00 sec, GPU time for 3.22 ms - CPU time for vxc tot 0.63 sec, wall time 0.64 sec, GPU time for 641.36 ms - CPU time for init jk 0.00 sec, wall time 0.00 sec, GPU time for 0.24 ms -GPU Memory 60.543 GB available, block size = 256 - CPU time for vj and vk 0.43 sec, wall time 0.43 sec, GPU time for 428.72 ms - CPU time for jk total 0.43 sec, wall time 0.43 sec, GPU time for 429.96 ms - CPU time for veff 1.06 sec, wall time 1.07 sec, GPU time for 1071.43 ms -E1 = -10921.796996835985 Ecoul = 5092.113377556503 Exc = -247.56362031484622 - CPU time for energy 0.00 sec, wall time 0.00 sec, GPU time for 0.98 ms - CPU time for total 1.10 sec, wall time 1.11 sec, GPU time for 1111.12 ms -cycle= 12 E= -1909.25357496523 delta_E= -3.57e-10 |ddm|= 8.58e-05 - CPU time for SCF 38.79 sec, wall time 21.13 sec, GPU time for 21131.08 ms -converged SCF energy = -1909.25357496523 -compute time for energy: 21.271 s - - -******** for ******** -unit = Eh/Bohr -max_memory 32000 MB (current use 2796 MB) -grid_response = False -Number of shells for each [l, nctr] group - [0 1] : 166 - [0 2] : 34 - [0 3] : 32 - [0 6] : 34 - [1 1] : 132 - [1 4] : 34 - [2 1] : 100 - [3 1] : 34 - CPU time for Initialize q_cond 9.24 sec, wall time 0.49 sec, GPU time for 493.06 ms - CPU time for Initialize GPU cache 0.69 sec, wall time 0.13 sec, GPU time for 147.00 ms - CPU time for get_dh1e 10.17 sec, wall time 0.83 sec, GPU time for 834.61 ms -Available GPU mem 60857.729945 Mb, block_size 65536 - CPU time for eval ao 0.01 sec, wall time 0.01 sec, GPU time for 28.96 ms - CPU time for init ao sparsity 0.03 sec, wall time 0.03 sec, GPU time for 32.11 ms - CPU time for extract sparse ao 0.03 sec, wall time 0.03 sec, GPU time for 32.15 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 22.57 ms - CPU time for init ao sparsity 0.02 sec, wall time 0.02 sec, GPU time for 27.31 ms - CPU time for extract sparse ao 0.03 sec, wall time 0.03 sec, GPU time for 27.36 ms - CPU time for eval ao 0.01 sec, wall time 0.01 sec, GPU time for 22.39 ms - CPU time for init ao sparsity 0.02 sec, wall time 0.02 sec, GPU time for 28.37 ms - CPU time for extract sparse ao 0.03 sec, wall time 0.03 sec, GPU time for 28.41 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 22.49 ms - CPU time for init ao sparsity 0.02 sec, wall time 0.02 sec, GPU time for 25.74 ms - CPU time for extract sparse ao 0.03 sec, wall time 0.03 sec, GPU time for 25.78 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 22.30 ms - CPU time for init ao sparsity 0.02 sec, wall time 0.02 sec, GPU time for 28.34 ms - CPU time for extract sparse ao 0.03 sec, wall time 0.03 sec, GPU time for 28.38 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 22.33 ms - CPU time for init ao sparsity 0.02 sec, wall time 0.02 sec, GPU time for 27.90 ms - CPU time for extract sparse ao 0.03 sec, wall time 0.03 sec, GPU time for 27.94 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 22.74 ms - CPU time for init ao sparsity 0.02 sec, wall time 0.02 sec, GPU time for 28.79 ms - CPU time for extract sparse ao 0.03 sec, wall time 0.03 sec, GPU time for 28.83 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 22.47 ms - CPU time for init ao sparsity 0.02 sec, wall time 0.02 sec, GPU time for 28.11 ms - CPU time for extract sparse ao 0.03 sec, wall time 0.03 sec, GPU time for 28.16 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 22.52 ms - CPU time for init ao sparsity 0.02 sec, wall time 0.02 sec, GPU time for 26.29 ms - CPU time for extract sparse ao 0.03 sec, wall time 0.03 sec, GPU time for 26.33 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 22.55 ms - CPU time for init ao sparsity 0.02 sec, wall time 0.02 sec, GPU time for 27.35 ms - CPU time for extract sparse ao 0.03 sec, wall time 0.03 sec, GPU time for 27.41 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 22.44 ms - CPU time for init ao sparsity 0.02 sec, wall time 0.02 sec, GPU time for 25.60 ms - CPU time for extract sparse ao 0.03 sec, wall time 0.03 sec, GPU time for 25.64 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 22.58 ms - CPU time for init ao sparsity 0.02 sec, wall time 0.02 sec, GPU time for 27.69 ms - CPU time for extract sparse ao 0.03 sec, wall time 0.03 sec, GPU time for 27.73 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 22.67 ms - CPU time for init ao sparsity 0.02 sec, wall time 0.02 sec, GPU time for 26.60 ms - CPU time for extract sparse ao 0.03 sec, wall time 0.03 sec, GPU time for 26.65 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 22.58 ms - CPU time for init ao sparsity 0.02 sec, wall time 0.02 sec, GPU time for 27.01 ms - CPU time for extract sparse ao 0.03 sec, wall time 0.03 sec, GPU time for 27.06 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 22.48 ms - CPU time for init ao sparsity 0.02 sec, wall time 0.02 sec, GPU time for 26.60 ms - CPU time for extract sparse ao 0.03 sec, wall time 0.03 sec, GPU time for 26.64 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 22.68 ms - CPU time for init ao sparsity 0.02 sec, wall time 0.02 sec, GPU time for 27.85 ms - CPU time for extract sparse ao 0.03 sec, wall time 0.03 sec, GPU time for 27.90 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 22.65 ms - CPU time for init ao sparsity 0.02 sec, wall time 0.02 sec, GPU time for 28.19 ms - CPU time for extract sparse ao 0.03 sec, wall time 0.03 sec, GPU time for 28.23 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 22.53 ms - CPU time for init ao sparsity 0.02 sec, wall time 0.02 sec, GPU time for 23.91 ms - CPU time for extract sparse ao 0.02 sec, wall time 0.02 sec, GPU time for 23.95 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 22.26 ms - CPU time for init ao sparsity 0.02 sec, wall time 0.02 sec, GPU time for 27.16 ms - CPU time for extract sparse ao 0.03 sec, wall time 0.03 sec, GPU time for 27.20 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 22.46 ms - CPU time for init ao sparsity 0.02 sec, wall time 0.02 sec, GPU time for 27.80 ms - CPU time for extract sparse ao 0.03 sec, wall time 0.03 sec, GPU time for 27.84 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 22.67 ms - CPU time for init ao sparsity 0.02 sec, wall time 0.02 sec, GPU time for 23.96 ms - CPU time for extract sparse ao 0.02 sec, wall time 0.02 sec, GPU time for 24.00 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 22.25 ms - CPU time for init ao sparsity 0.02 sec, wall time 0.02 sec, GPU time for 26.29 ms - CPU time for extract sparse ao 0.03 sec, wall time 0.03 sec, GPU time for 26.33 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 22.78 ms - CPU time for init ao sparsity 0.02 sec, wall time 0.02 sec, GPU time for 26.62 ms - CPU time for extract sparse ao 0.03 sec, wall time 0.03 sec, GPU time for 26.66 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 22.56 ms - CPU time for init ao sparsity 0.02 sec, wall time 0.02 sec, GPU time for 27.51 ms - CPU time for extract sparse ao 0.03 sec, wall time 0.03 sec, GPU time for 27.55 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 22.57 ms - CPU time for init ao sparsity 0.02 sec, wall time 0.02 sec, GPU time for 27.29 ms - CPU time for extract sparse ao 0.03 sec, wall time 0.03 sec, GPU time for 27.33 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 22.60 ms - CPU time for init ao sparsity 0.02 sec, wall time 0.02 sec, GPU time for 27.28 ms - CPU time for extract sparse ao 0.03 sec, wall time 0.03 sec, GPU time for 27.32 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 11.29 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 13.58 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 13.62 ms - CPU time for vxc total 3.01 sec, wall time 3.03 sec, GPU time for 3027.93 ms -GPU Memory 60.919 GB available, block size = 256 - CPU time for rhoj and rhok 1.44 sec, wall time 0.64 sec -GPU Memory 60.388 GB available, block size = 256 -Number of shells for each [l, nctr] group - [0 1] : 166 - [0 2] : 34 - [0 3] : 32 - [0 6] : 34 - [1 1] : 132 - [1 4] : 34 - [2 1] : 100 - [3 1] : 34 -Number of shells for each [l, nctr] group - [0 1] : 338 - [0 3] : 32 - [0 5] : 34 - [1 1] : 302 - [1 3] : 34 - [2 1] : 184 - [2 2] : 18 - [2 3] : 16 - [3 1] : 32 - [3 2] : 18 - [4 1] : 34 - CPU time for Initialize q_cond 0.27 sec, wall time 0.06 sec, GPU time for 55.23 ms - CPU time for Initialize GPU cache 0.06 sec, wall time 0.06 sec, GPU time for 59.04 ms - CPU time for calculate 0 / 21, 256 slices 0.28 sec, wall time 0.47 sec, GPU time for 472.11 ms - CPU time for calculate 1 / 21, 82 slices 0.08 sec, wall time 0.08 sec, GPU time for 82.83 ms - CPU time for calculate 2 / 21, 32 slices 0.06 sec, wall time 0.06 sec, GPU time for 57.45 ms - CPU time for calculate 3 / 21, 34 slices 0.10 sec, wall time 0.10 sec, GPU time for 101.19 ms - CPU time for calculate 4 / 21, 255 slices 0.23 sec, wall time 0.23 sec, GPU time for 227.16 ms - CPU time for calculate 5 / 21, 255 slices 0.21 sec, wall time 0.21 sec, GPU time for 210.35 ms - CPU time for calculate 6 / 21, 255 slices 0.21 sec, wall time 0.21 sec, GPU time for 211.11 ms - CPU time for calculate 7 / 21, 141 slices 0.11 sec, wall time 0.11 sec, GPU time for 113.16 ms - CPU time for calculate 8 / 21, 102 slices 0.20 sec, wall time 0.20 sec, GPU time for 197.39 ms - CPU time for calculate 9 / 21, 252 slices 0.20 sec, wall time 0.20 sec, GPU time for 201.19 ms - CPU time for calculate 10 / 21, 252 slices 0.20 sec, wall time 0.20 sec, GPU time for 201.62 ms - CPU time for calculate 11 / 21, 252 slices 0.20 sec, wall time 0.20 sec, GPU time for 201.55 ms - CPU time for calculate 12 / 21, 252 slices 0.20 sec, wall time 0.20 sec, GPU time for 201.47 ms - CPU time for calculate 13 / 21, 96 slices 0.08 sec, wall time 0.08 sec, GPU time for 75.07 ms - CPU time for calculate 14 / 21, 108 slices 0.17 sec, wall time 0.17 sec, GPU time for 166.32 ms - CPU time for calculate 15 / 21, 96 slices 0.19 sec, wall time 0.19 sec, GPU time for 185.29 ms - CPU time for calculate 16 / 21, 250 slices 0.24 sec, wall time 0.24 sec, GPU time for 243.06 ms - CPU time for calculate 17 / 21, 70 slices 0.08 sec, wall time 0.08 sec, GPU time for 78.95 ms - CPU time for calculate 18 / 21, 180 slices 0.29 sec, wall time 0.29 sec, GPU time for 294.39 ms - CPU time for calculate 19 / 21, 255 slices 0.26 sec, wall time 0.26 sec, GPU time for 259.19 ms - CPU time for calculate 20 / 21, 255 slices 0.26 sec, wall time 0.26 sec, GPU time for 259.55 ms - CPU time for (di,j|P) and (i,j|dP) 4.30 sec, wall time 4.29 sec -sum(auxbasis response) [-0.00169772 0.00111153 -0.00517685] - CPU time for gradients of h1e 18.95 sec, wall time 8.81 sec, GPU time for 8808.26 ms -Computing Gradients of NR-HF Coulomb repulsion - CPU time for gradients of 2e part 0.00 sec, wall time 0.00 sec, GPU time for 1.19 ms - CPU time for gradients of electronic part 19.03 sec, wall time 8.82 sec, GPU time for 8815.58 ms - CPU time for SCF gradients 19.04 sec, wall time 8.82 sec ---------------- DFRKS gradients --------------- - x y z -0 C -0.0064541030 0.0145094119 0.0002747798 -1 C 0.0080166770 -0.0173865330 0.0170410125 -2 C -0.0185255394 -0.0026824336 -0.0012475628 -3 C 0.0206666338 0.0213353167 -0.0164541097 -4 C -0.0239314862 -0.0037092793 -0.0092169599 -5 H 0.0163011069 0.0062678054 -0.0025339003 -6 H 0.0094107708 -0.0116901889 0.0020475857 -7 H -0.0166976958 0.0130996943 0.0098586877 -8 H -0.0150046728 -0.0067607029 0.0062261149 -9 H 0.0149142278 0.0067929347 0.0038221022 -10 O 0.0692245837 0.0713297623 0.0134988385 -11 C 0.0287323901 0.0169454159 0.0032221384 -12 C 0.0177482163 0.0085076784 -0.0243987040 -13 H -0.0097929532 -0.0095561900 0.0056693366 -14 C -0.0274397672 0.0421631226 0.0140241867 -15 C -0.0112163136 -0.0169125475 -0.0004689927 -16 H -0.0075693780 -0.0156583674 0.0062554007 -17 C 0.0090789158 0.0151425954 -0.0144719467 -18 H -0.0490931678 0.0529532589 -0.0250726587 -19 H 0.0118067266 0.0122173398 0.0033833928 -20 H -0.0142734136 -0.0065417814 0.0064595304 -21 O 0.0216312489 -0.0004031509 0.0149417929 -22 C -0.0088738094 0.0088549736 0.0243419098 -23 C 0.0021091459 -0.0174282636 -0.0267027257 -24 C 0.0026056289 -0.0238954859 0.0022623054 -25 H -0.0127911458 0.0007465504 0.0140200797 -26 C -0.0030732527 0.0193068733 0.0145576524 -27 H 0.0100735751 0.0121733127 0.0063259525 -28 H -0.0032902434 0.0146874625 -0.0130244756 -29 C 0.0254544015 -0.0556162710 0.0361646395 -30 H 0.0071935013 -0.0004604948 0.0237539857 -31 H 0.0091921181 -0.0082740314 -0.0101699025 -32 O -0.0268939755 -0.0117919811 -0.0427554016 -33 C 0.0092254220 -0.0491787240 0.0454662208 -34 H -0.0500827455 -0.0418155544 0.0106530657 -35 H -0.0024624864 0.0221101345 -0.0192006385 -36 C 0.0149860678 -0.0282353670 0.0078125992 -37 H -0.0147045038 0.0079417035 -0.0062230035 -38 H 0.0104777875 0.0092892325 -0.0035364482 -39 C 0.0112539438 -0.0005993349 0.0071798266 -40 H -0.0027239198 0.0105880031 0.0103200494 -41 H -0.0089662614 0.0075234928 -0.0114419436 -42 O -0.0033038329 -0.0042120268 -0.0020900103 -43 H 0.0007345616 0.0011754076 -0.0015213989 -44 O 0.0020740870 0.0037706803 0.0029369859 -45 H 0.0015254766 -0.0034911465 -0.0024232488 -46 O 0.0059124898 -0.0003977469 -0.0025463776 -47 H 0.0001520239 -0.0020671252 0.0004523739 -48 O 0.0034170549 -0.0035984434 0.0043631104 -49 H -0.0026893555 0.0022023924 0.0013329207 -50 O -0.0082515594 0.0004654966 0.0115433871 -51 H 0.0060401026 0.0002296991 -0.0008559814 -52 O -0.0021255063 0.0056968172 -0.0072663703 -53 H 0.0020322382 -0.0001010137 0.0026026825 -54 O 0.0068149424 -0.0012722890 -0.0003997479 -55 H -0.0022650294 0.0026239323 -0.0000114216 -56 O -0.0093579128 -0.0325977127 -0.0392887238 -57 O -0.0064556868 -0.0066163848 0.0002121130 -58 H -0.0017286658 0.0012448405 -0.0011022137 -59 O 0.0041899646 -0.0277243362 -0.0473409195 -60 O -0.0083209771 0.0039483596 0.0041069443 -61 H 0.0039284563 -0.0016325272 0.0021399744 -62 O 0.0055455461 -0.0027285935 -0.0056304384 -63 H -0.0009941323 0.0015787211 0.0021893222 -64 O 0.0058102415 -0.0038050983 -0.0025913799 -65 H 0.0010732171 0.0014187056 -0.0014753951 ----------------------------------------------- -compute time for gradient: 8.830 s -num shells = 1042, num cGTOs = 3158 - CPU time for intermediate variables with int2c2e and int2c2e_ip1 22.26 sec, wall time 3.10 sec, GPU time for 3105.08 ms -Number of shells for each [l, nctr] group - [0 1] : 166 - [0 2] : 34 - [0 3] : 32 - [0 6] : 34 - [1 1] : 132 - [1 4] : 34 - [2 1] : 100 - [3 1] : 34 -Number of shells for each [l, nctr] group - [0 1] : 338 - [0 3] : 32 - [0 5] : 34 - [1 1] : 302 - [1 3] : 34 - [2 1] : 184 - [2 2] : 18 - [2 3] : 16 - [3 1] : 32 - [3 2] : 18 - [4 1] : 34 - CPU time for Initialize q_cond 0.27 sec, wall time 0.05 sec, GPU time for 54.98 ms - CPU time for Initialize GPU cache 0.12 sec, wall time 0.08 sec, GPU time for 84.65 ms -Number of shells for each [l, nctr] group - [0 1] : 166 - [0 2] : 34 - [0 3] : 32 - [0 6] : 34 - [1 1] : 132 - [1 4] : 34 - [2 1] : 100 - [3 1] : 34 -Number of shells for each [l, nctr] group - [0 1] : 338 - [0 3] : 32 - [0 5] : 34 - [1 1] : 302 - [1 3] : 34 - [2 1] : 184 - [2 2] : 18 - [2 3] : 16 - [3 1] : 32 - [3 2] : 18 - [4 1] : 34 - CPU time for Initialize q_cond 0.27 sec, wall time 0.06 sec, GPU time for 49.06 ms - CPU time for Initialize GPU cache 0.08 sec, wall time 0.05 sec, GPU time for 46.23 ms - CPU time for intermediate variables with int3c2e 4.87 sec, wall time 4.34 sec, GPU time for 4365.54 ms - CPU time for interdeidate variables with int3c2e_ip2 12.97 sec, wall time 12.97 sec, GPU time for 12944.31 ms - CPU time for intermediate variables with int3c2e_ip1 19.92 sec, wall time 19.92 sec, GPU time for 21767.66 ms - CPU time for intermediate variables with int3c2e_ipip1 36.03 sec, wall time 36.36 sec, GPU time for 34517.57 ms - CPU time for intermediate variables with int3c2e_ipvip1 34.62 sec, wall time 34.61 sec, GPU time for 34615.27 ms - CPU time for intermediate variables with int3c2e_ip1ip2 33.75 sec, wall time 33.74 sec, GPU time for 33743.98 ms - CPU time for intermediate variables with int3c2e_ipip2 30.78 sec, wall time 30.78 sec, GPU time for 30776.73 ms - CPU time for intermediate variables with int2c_* 5.45 sec, wall time 1.55 sec, GPU time for 1577.61 ms - CPU time for RHF partial hessian 396.30 sec, wall time 213.89 sec, GPU time for 213889.80 ms - CPU time for computing ej, ek 396.32 sec, wall time 213.91 sec, GPU time for 213906.59 ms -Available GPU mem 75982.957977 Mb, block_size 59264 - CPU time for eval ao 0.04 sec, wall time 0.04 sec, GPU time for 51.96 ms - CPU time for init ao sparsity 0.05 sec, wall time 0.05 sec, GPU time for 61.37 ms - CPU time for extract sparse ao 0.06 sec, wall time 0.06 sec, GPU time for 61.40 ms - CPU time for eval ao 0.01 sec, wall time 0.01 sec, GPU time for 49.37 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 52.37 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 52.40 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.30 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 53.76 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 53.88 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.05 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 52.40 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 52.47 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.47 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 54.71 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 54.76 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.42 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 52.76 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 52.80 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.15 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 50.58 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 50.62 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.58 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 53.77 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 53.81 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.29 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 53.66 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 53.71 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.09 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 50.13 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 50.18 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.44 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 52.42 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 52.46 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.44 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 48.14 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 48.17 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.08 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 53.29 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 53.33 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.61 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 50.21 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 50.26 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.33 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 52.77 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 52.81 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.05 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 46.35 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 46.39 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.34 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 53.33 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 53.37 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.60 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 52.53 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 52.58 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.05 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 52.19 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 52.24 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.32 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 45.95 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 45.99 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.00 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 52.08 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 52.12 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.31 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 52.12 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 52.17 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.54 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 50.60 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 50.65 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.25 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 49.51 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 49.56 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.38 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 52.04 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 52.09 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.32 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 50.26 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 50.30 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.31 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 49.98 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 50.02 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.11 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 54.40 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 54.46 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 49.60 ms - CPU time for init ao sparsity 0.04 sec, wall time 0.04 sec, GPU time for 52.48 ms - CPU time for extract sparse ao 0.05 sec, wall time 0.05 sec, GPU time for 52.52 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 14.70 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 13.84 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 13.87 ms - CPU time for computing veff_diag 6.51 sec, wall time 6.52 sec, GPU time for 6529.12 ms -Available GPU mem 65047.569817 Mb, block_size 17664 - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 6.13 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 6.86 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 6.89 ms - CPU time for eval rho 0.02 sec, wall time 0.02 sec, GPU time for 21.34 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 1.91 ms - CPU time for integration 1.04 sec, wall time 1.04 sec, GPU time for 1234.28 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 6.20 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 7.29 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 7.33 ms - CPU time for eval rho 0.02 sec, wall time 0.02 sec, GPU time for 26.51 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 3.02 ms - CPU time for integration 1.43 sec, wall time 1.43 sec, GPU time for 1707.61 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 6.23 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 6.82 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 6.86 ms - CPU time for eval rho 0.02 sec, wall time 0.02 sec, GPU time for 20.58 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 2.99 ms - CPU time for integration 0.88 sec, wall time 0.88 sec, GPU time for 1040.93 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 6.17 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 7.50 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 7.54 ms - CPU time for eval rho 0.03 sec, wall time 0.03 sec, GPU time for 30.26 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 2.79 ms - CPU time for integration 1.88 sec, wall time 1.88 sec, GPU time for 2244.89 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 6.29 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 7.17 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 7.21 ms - CPU time for eval rho 0.02 sec, wall time 0.02 sec, GPU time for 23.62 ms - CPU time for eval vxc 0.00 sec, wall time 0.01 sec, GPU time for 3.34 ms - CPU time for integration 1.16 sec, wall time 1.16 sec, GPU time for 1445.81 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 6.13 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 7.91 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 7.94 ms - CPU time for eval rho 0.04 sec, wall time 0.04 sec, GPU time for 37.13 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 2.55 ms - CPU time for integration 2.98 sec, wall time 2.98 sec, GPU time for 3563.34 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 6.33 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 7.36 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 7.40 ms - CPU time for eval rho 0.02 sec, wall time 0.02 sec, GPU time for 26.57 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 3.09 ms - CPU time for integration 1.43 sec, wall time 1.43 sec, GPU time for 1708.56 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 6.38 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 7.32 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 7.36 ms - CPU time for eval rho 0.02 sec, wall time 0.02 sec, GPU time for 24.66 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 2.99 ms - CPU time for integration 1.18 sec, wall time 1.18 sec, GPU time for 1464.97 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 6.20 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 7.27 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 7.31 ms - CPU time for eval rho 0.02 sec, wall time 0.02 sec, GPU time for 26.15 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 2.58 ms - CPU time for integration 1.43 sec, wall time 1.43 sec, GPU time for 1706.03 ms - CPU time for eval ao 0.00 sec, wall time 0.00 sec, GPU time for 6.26 ms - CPU time for init ao sparsity 0.01 sec, wall time 0.01 sec, GPU time for 7.98 ms - CPU time for extract sparse ao 0.01 sec, wall time 0.01 sec, GPU time for 8.02 ms - CPU time for eval rho 0.03 sec, wall time 0.03 sec, GPU time for 35.81 ms - CPU time for eval vxc 0.00 sec, wall time 0.00 sec, GPU time for 3.06 ms -Exception ignored in: -Traceback (most recent call last): - File "/mlx_devbox/users/xiaojie.wu/playground/gpu4pyscf/gpu4pyscf/dft/numint.py", line 1151, in _block_loop - yield ao_mask, idx, weight, coords - File "/usr/lib/python3.9/contextlib.py", line 135, in __exit__ - self.gen.throw(type, value, traceback) - File "/mlx_devbox/users/xiaojie.wu/playground/gpu4pyscf/gpu4pyscf/dft/numint.py", line 1504, in gdft_envs_cache - libgdft.GDFTdel_envs(ctypes.byref(self.envs_cache)) -KeyboardInterrupt: -Traceback (most recent call last): - File "/mlx_devbox/users/xiaojie.wu/playground/gpu4pyscf/examples/dft_driver.py", line 62, in - h_dft = h.kernel() - File "/mlx_devbox/users/xiaojie.wu/playground/gpu4pyscf/gpu4pyscf/hessian/rhf.py", line 588, in kernel - de = self.hess_elec(mo_energy, mo_coeff, mo_occ, atmlst=atmlst) - File "/mlx_devbox/users/xiaojie.wu/playground/gpu4pyscf/gpu4pyscf/hessian/rhf.py", line 58, in hess_elec - de2 = hessobj.partial_hess_elec(mo_energy, mo_coeff, mo_occ, atmlst, - File "/mlx_devbox/users/xiaojie.wu/playground/gpu4pyscf/gpu4pyscf/df/hessian/rks.py", line 72, in partial_hess_elec - vxc = rks_hess._get_vxc_deriv2(hessobj, mo_coeff, mo_occ, max_memory) - File "/mlx_devbox/users/xiaojie.wu/playground/gpu4pyscf/gpu4pyscf/hessian/rks.py", line 448, in _get_vxc_deriv2 - dR_rho1 = _make_dR_rho1(ao, ao_dm0, ia, aoslices, xctype) - File "/mlx_devbox/users/xiaojie.wu/playground/gpu4pyscf/gpu4pyscf/hessian/rks.py", line 335, in _make_dR_rho1 - rho1[2,2]+= numint._contract_rho(ao[ZY,p0:p1], ao_dm0_0) - File "/mlx_devbox/users/xiaojie.wu/playground/gpu4pyscf/gpu4pyscf/dft/numint.py", line 1229, in _contract_rho - err = libgdft.GDFTcontract_rho( -KeyboardInterrupt