From b19a88836faf5331c85a63e28fd840db1ca4c046 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 10 Feb 2022 14:53:00 -0800 Subject: [PATCH] update --- QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw | 2 +- QA/tests/dft_he2p_wb97/dft_he2p_wb97.out | 540 +++++++++++------------ 2 files changed, 265 insertions(+), 277 deletions(-) diff --git a/QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw b/QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw index 9824730c1e..84f1c287cc 100644 --- a/QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw +++ b/QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw @@ -3,7 +3,7 @@ start he2p_wb97 charge +1 #table XI of doi:10.1063/1.2834918 -#De=E(X)+E(X+)−E(X2+,Re) +# De = E_X plus E_Xp minus E_X2p,re #aqz: 627.51*(5.013221096134-1.996190983271-2.902521085929)=71.855 #atz: 627.51*(5.012259194211-1.995410367049-2.902074114773)=72.022 diff --git a/QA/tests/dft_he2p_wb97/dft_he2p_wb97.out b/QA/tests/dft_he2p_wb97/dft_he2p_wb97.out index de12e4c478..b32632815d 100644 --- a/QA/tests/dft_he2p_wb97/dft_he2p_wb97.out +++ b/QA/tests/dft_he2p_wb97/dft_he2p_wb97.out @@ -1,4 +1,4 @@ - argument 1 = /Users/edo/nwchem/nwchem/QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw + argument 1 = /Users/edo/nwchem/nwchem-gw-merge/QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw NWChem w/ OpenMP: maximum threads = 1 @@ -9,9 +9,9 @@ start he2p_wb97 charge +1 #table XI of doi:10.1063/1.2834918 -#De=E(X)+E(X+)−E(X2+,Re) -#627.51*(5.013221096134-1.996190983271-2.902521085929)=71.855 - +# De = E_X plus E_Xp minus E_X2p,re +#aqz: 627.51*(5.013221096134-1.996190983271-2.902521085929)=71.855 +#atz: 627.51*(5.012259194211-1.995410367049-2.902074114773)=72.022 geometry he @@ -85,25 +85,24 @@ task dft Energy Sciences, and the Office of Advanced Scientific Computing. - NPNPNP 3 Job information --------------- hostname = WE40672 - program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem - date = Wed Jun 9 09:20:49 2021 + program = /Users/edo/nwchem/nwchem-gw-merge/bin/MACX64/nwchem + date = Thu Feb 10 14:51:25 2022 - compiled = Tue_Jun_08_23:30:09_2021 - source = /Users/edo/nwchem/nwchem + compiled = Thu_Feb_10_12:00:26_2022 + source = /Users/edo/nwchem/nwchem-gw-merge nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-2549-g9f062ecb1 - ga revision = v5.7.2-396-gda7a53ff - use scalapack = F - input = /Users/edo/nwchem/nwchem/QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw + nwchem revision = nwchem_on_git-3559-g2f74579b34 + ga revision = 5.8.1 + use scalapack = T + input = /Users/edo/nwchem/nwchem-gw-merge/QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw prefix = he2p_wb97. data base = ./he2p_wb97.db status = startup - nproc = 3 + nproc = 2 time left = -1s @@ -111,10 +110,10 @@ task dft Memory information ------------------ - heap = 48716013 doubles = 371.7 Mbytes - stack = 48716011 doubles = 371.7 Mbytes - global = 27837724 doubles = 212.4 Mbytes (distinct from heap & stack) - total = 125269748 doubles = 955.7 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no @@ -264,7 +263,7 @@ task dft fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 - maximum number of steps (nptopt) = 20 + maximum number of steps (nptopt) = 40 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 @@ -413,7 +412,7 @@ task dft Charge : 1 Spin multiplicity: 2 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 46 number of shells: 18 @@ -459,7 +458,7 @@ task dft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -531,31 +530,31 @@ task dft 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - Time after variat. SCF: 0.2 - Time prior to 1st pass: 0.2 + Time after variat. SCF: 1.1 + Time prior to 1st pass: 1.1 Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 337750284 + Max. records in memory = 9 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 29.22 29223197 - Stack Space remaining (MW): 48.72 48715516 + Heap Space remaining (MW): 0.00 58 + Stack Space remaining (MW): 26.21 26213908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0027204769 -6.77D+00 2.17D-03 5.00D-02 0.4 + d= 0,ls=0.0,diis 1 -5.0027204769 -6.77D+00 2.17D-03 5.00D-02 1.9 3.64D-04 2.88D-03 - d= 0,ls=0.0,diis 2 -5.0112197491 -8.50D-03 2.86D-04 3.20D-04 0.5 + d= 0,ls=0.0,diis 2 -5.0112197491 -8.50D-03 2.86D-04 3.20D-04 2.6 1.38D-04 5.19D-04 - d= 0,ls=0.0,diis 3 -5.0114124039 -1.93D-04 6.88D-05 1.43D-05 0.6 + d= 0,ls=0.0,diis 3 -5.0114124039 -1.93D-04 6.88D-05 1.43D-05 3.3 4.45D-05 2.01D-05 - d= 0,ls=0.0,diis 4 -5.0114222293 -9.83D-06 2.28D-06 2.05D-08 0.7 + d= 0,ls=0.0,diis 4 -5.0114222293 -9.83D-06 2.28D-06 2.05D-08 4.4 4.27D-06 7.39D-08 - d= 0,ls=0.0,diis 5 -5.0114222642 -3.49D-08 2.33D-07 8.90D-11 0.9 + d= 0,ls=0.0,diis 5 -5.0114222642 -3.49D-08 2.33D-07 8.90D-11 5.1 1.52D-07 2.24D-10 - d= 0,ls=0.0,diis 6 -5.0114222643 -1.27D-10 1.83D-08 2.14D-12 1.0 + d= 0,ls=0.0,diis 6 -5.0114222643 -1.27D-10 1.83D-08 2.14D-12 5.9 1.20D-08 1.78D-12 @@ -567,7 +566,7 @@ task dft Numeric. integr. density = 3.000000028203 - Total iterative time = 0.8s + Total iterative time = 4.8s @@ -593,28 +592,28 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 6 5 7 9 8 10 - overlap 0.999 0.998 0.999 0.998 0.861 0.861 0.999 0.894 0.894 0.998 + beta 1 2 3 4 6 5 7 8 9 10 + overlap 0.999 0.998 0.999 0.998 1.000 1.000 0.999 1.000 1.000 0.998 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 14 15 16 17 18 19 21 - overlap 0.999 0.999 1.000 1.000 0.924 0.924 0.999 1.000 1.000 0.942 + overlap 0.999 0.999 1.000 1.000 0.999 0.999 0.999 1.000 1.000 0.999 alpha 21 22 23 24 25 26 27 28 29 30 beta 22 20 23 24 25 26 27 28 29 30 - overlap 0.942 1.000 0.918 0.918 1.000 0.945 0.945 1.000 1.000 1.000 + overlap 0.999 1.000 0.999 0.999 1.000 0.999 0.999 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 35 34 36 37 39 38 40 - overlap 1.000 0.938 0.938 1.000 1.000 1.000 1.000 0.724 0.724 0.894 + overlap 1.000 0.781 0.781 1.000 1.000 1.000 1.000 0.999 0.999 1.000 alpha 41 42 43 44 45 46 - beta 41 42 44 43 45 46 - overlap 0.894 1.000 0.977 0.977 1.000 1.000 + beta 41 42 43 44 45 46 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: @@ -645,7 +644,7 @@ task dft Charge : 1 Spin multiplicity: 2 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 46 number of shells: 18 @@ -691,7 +690,7 @@ task dft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -729,15 +728,15 @@ task dft ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.42 | + | CPU | 0.01 | 1.89 | ---------------------------------------- - | WALL | 0.00 | 0.42 | + | WALL | 0.01 | 1.89 | ---------------------------------------- no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -5.01142226 0.0D+00 0.01418 0.01418 0.00000 0.00000 1.4 +@ 0 -5.01142226 0.0D+00 0.01418 0.01418 0.00000 0.00000 8.4 @@ -798,7 +797,7 @@ task dft Charge : 1 Spin multiplicity: 2 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 46 number of shells: 18 @@ -844,7 +843,7 @@ task dft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -890,41 +889,41 @@ task dft 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - Time after variat. SCF: 1.5 - Time prior to 1st pass: 1.5 + Time after variat. SCF: 9.1 + Time prior to 1st pass: 9.1 Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 337750284 + Max. records in memory = 9 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 29.22 29223197 - Stack Space remaining (MW): 48.72 48715516 + Heap Space remaining (MW): 0.00 58 + Stack Space remaining (MW): 26.21 26213908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0120384876 -6.83D+00 1.60D-04 2.73D-04 1.6 + d= 0,ls=0.0,diis 1 -5.0120384876 -6.83D+00 1.60D-04 2.73D-04 9.9 9.59D-05 1.88D-04 - d= 0,ls=0.0,diis 2 -5.0121221987 -8.37D-05 3.40D-05 5.80D-06 1.8 + d= 0,ls=0.0,diis 2 -5.0121221987 -8.37D-05 3.40D-05 5.80D-06 10.7 2.30D-05 3.14D-06 - d= 0,ls=0.0,diis 3 -5.0121248238 -2.63D-06 4.63D-06 8.87D-08 1.9 + d= 0,ls=0.0,diis 3 -5.0121248238 -2.63D-06 4.63D-06 8.87D-08 11.5 4.47D-06 1.08D-07 - d= 0,ls=0.0,diis 4 -5.0121248960 -7.22D-08 5.45D-07 9.71D-10 2.0 + d= 0,ls=0.0,diis 4 -5.0121248960 -7.22D-08 5.45D-07 9.71D-10 12.2 4.49D-07 1.03D-09 - d= 0,ls=0.0,diis 5 -5.0121248968 -8.04D-10 5.74D-08 6.59D-12 2.1 + d= 0,ls=0.0,diis 5 -5.0121248968 -8.04D-10 5.74D-08 6.59D-12 13.1 1.80D-08 3.01D-12 - Total DFT energy = -5.012124896774 + Total DFT energy = -5.012124896773 One electron energy = -8.761392593412 - Coulomb energy = 3.578737708854 + Coulomb energy = 3.578737708855 Exchange-Corr. energy = -1.647810788491 Nuclear repulsion energy = 1.818340776274 Numeric. integr. density = 3.000000009773 - Total iterative time = 0.7s + Total iterative time = 4.0s @@ -951,27 +950,27 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 6 5 7 9 8 10 - overlap 0.999 0.998 0.999 0.998 0.973 0.973 0.999 1.000 1.000 0.998 + overlap 0.999 0.998 0.999 0.998 0.922 0.922 0.999 0.999 0.999 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 16 17 18 19 20 - overlap 0.999 0.999 1.000 1.000 0.999 0.999 0.999 1.000 1.000 0.999 + beta 11 12 14 13 15 16 17 18 19 21 + overlap 0.999 0.999 1.000 1.000 1.000 1.000 0.999 1.000 1.000 0.999 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 + beta 20 22 24 23 25 26 27 28 29 30 overlap 0.999 1.000 0.999 0.999 1.000 0.999 0.999 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 35 34 36 37 39 38 41 - overlap 1.000 0.719 0.719 1.000 1.000 1.000 1.000 0.999 0.999 1.000 + overlap 1.000 0.964 0.964 1.000 1.000 1.000 1.000 0.973 0.973 0.981 alpha 41 42 43 44 45 46 - beta 40 42 43 44 45 46 - overlap 1.000 1.000 0.999 0.999 1.000 1.000 + beta 40 42 44 43 45 46 + overlap 0.981 1.000 0.979 0.979 1.000 1.000 -------------------------- Expectation value of S2: @@ -985,8 +984,8 @@ task dft moments of inertia (a.u.) ------------------ - 9.684598536133 0.000000000000 0.000000000000 - 0.000000000000 9.684598536133 0.000000000000 + 9.684598536134 0.000000000000 0.000000000000 + 0.000000000000 9.684598536134 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Line search: step= 1.00 grad=-9.6D-04 hess= 2.6D-04 energy= -5.012125 mode=downhill @@ -1016,7 +1015,7 @@ task dft he 4.002600 - Effective nuclear repulsion energy (a.u.) 1.8674868893 + Effective nuclear repulsion energy (a.u.) 1.8674868892 Nuclear Dipole moment (a.u.) ---------------------------- @@ -1080,7 +1079,7 @@ task dft Charge : 1 Spin multiplicity: 2 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 46 number of shells: 18 @@ -1126,7 +1125,7 @@ task dft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -1172,41 +1171,41 @@ task dft 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - Time after variat. SCF: 2.2 - Time prior to 1st pass: 2.2 + Time after variat. SCF: 14.0 + Time prior to 1st pass: 14.0 Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 337750284 + Max. records in memory = 9 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 29.22 29223245 - Stack Space remaining (MW): 48.72 48715516 + Heap Space remaining (MW): 0.00 6 + Stack Space remaining (MW): 26.21 26213908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0121651554 -6.88D+00 1.56D-04 2.48D-04 2.3 + d= 0,ls=0.0,diis 1 -5.0121651554 -6.88D+00 1.56D-04 2.48D-04 15.1 8.73D-05 1.65D-04 - d= 0,ls=0.0,diis 2 -5.0122380653 -7.29D-05 3.32D-05 5.20D-06 2.5 + d= 0,ls=0.0,diis 2 -5.0122380653 -7.29D-05 3.32D-05 5.20D-06 15.9 2.12D-05 2.74D-06 - d= 0,ls=0.0,diis 3 -5.0122403883 -2.32D-06 4.52D-06 7.88D-08 2.6 + d= 0,ls=0.0,diis 3 -5.0122403883 -2.32D-06 4.52D-06 7.88D-08 16.7 4.16D-06 9.52D-08 - d= 0,ls=0.0,diis 4 -5.0122404521 -6.38D-08 5.27D-07 8.22D-10 2.7 + d= 0,ls=0.0,diis 4 -5.0122404521 -6.38D-08 5.27D-07 8.22D-10 17.7 4.12D-07 8.95D-10 - d= 0,ls=0.0,diis 5 -5.0122404528 -6.90D-10 5.96D-08 6.03D-12 2.8 + d= 0,ls=0.0,diis 5 -5.0122404528 -6.90D-10 5.96D-08 6.03D-12 18.5 1.99D-08 2.46D-12 - Total DFT energy = -5.012240452788 - One electron energy = -8.836986110535 - Coulomb energy = 3.610892460961 - Exchange-Corr. energy = -1.653633692527 - Nuclear repulsion energy = 1.867486889314 + Total DFT energy = -5.012240452787 + One electron energy = -8.836986110434 + Coulomb energy = 3.610892460918 + Exchange-Corr. energy = -1.653633692520 + Nuclear repulsion energy = 1.867486889248 Numeric. integr. density = 3.000000024899 - Total iterative time = 0.6s + Total iterative time = 4.5s @@ -1233,27 +1232,27 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 6 5 7 8 9 10 - overlap 0.999 0.998 0.999 0.998 0.780 0.780 0.999 0.972 0.972 0.998 + overlap 0.999 0.998 0.999 0.998 1.000 1.000 0.999 1.000 1.000 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 16 15 17 20 21 18 - overlap 0.999 0.999 1.000 1.000 0.993 0.993 0.999 0.984 0.984 1.000 + beta 11 12 14 13 16 15 17 21 20 18 + overlap 0.999 0.999 1.000 1.000 0.999 0.999 0.999 0.999 0.999 1.000 alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 22 23 24 25 26 27 28 29 30 - overlap 1.000 1.000 0.982 0.982 1.000 0.989 0.989 1.000 1.000 1.000 + beta 19 22 23 24 25 27 26 28 29 30 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 33 32 34 35 37 36 38 39 41 - overlap 1.000 0.827 0.827 1.000 1.000 1.000 1.000 0.922 0.922 0.961 + beta 31 33 32 34 35 37 36 38 39 40 + overlap 1.000 0.807 0.807 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 41 42 43 44 45 46 - beta 40 42 43 44 45 46 - overlap 0.961 0.923 0.923 1.000 1.000 1.000 + beta 41 42 43 44 45 46 + overlap 1.000 0.999 0.999 1.000 1.000 1.000 -------------------------- Expectation value of S2: @@ -1267,8 +1266,8 @@ task dft moments of inertia (a.u.) ------------------ - 9.181572227094 0.000000000000 0.000000000000 - 0.000000000000 9.181572227094 0.000000000000 + 9.181572227744 0.000000000000 0.000000000000 + 0.000000000000 9.181572227744 0.000000000000 0.000000000000 0.000000000000 0.000000000000 itol2e modified to match energy convergence criterion. @@ -1284,7 +1283,7 @@ task dft Charge : 1 Spin multiplicity: 2 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 46 number of shells: 18 @@ -1330,7 +1329,7 @@ task dft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -1368,15 +1367,15 @@ task dft ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.50 | + | CPU | 0.01 | 2.01 | ---------------------------------------- - | WALL | 0.00 | 0.50 | + | WALL | 0.01 | 2.01 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -5.01224045 -8.2D-04 0.00245 0.00245 0.03630 0.06288 3.4 +@ 1 -5.01224045 -8.2D-04 0.00245 0.00245 0.03630 0.06288 21.2 @@ -1437,7 +1436,7 @@ task dft Charge : 1 Spin multiplicity: 2 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 46 number of shells: 18 @@ -1483,7 +1482,7 @@ task dft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -1529,41 +1528,41 @@ task dft 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - Time after variat. SCF: 3.4 - Time prior to 1st pass: 3.4 + Time after variat. SCF: 22.0 + Time prior to 1st pass: 22.0 Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 337750284 + Max. records in memory = 9 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 29.22 29223197 - Stack Space remaining (MW): 48.72 48715516 + Heap Space remaining (MW): 0.00 6 + Stack Space remaining (MW): 26.21 26213908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0122502733 -6.86D+00 5.17D-05 2.74D-05 3.6 + d= 0,ls=0.0,diis 1 -5.0122502733 -6.86D+00 5.17D-05 2.74D-05 23.5 2.87D-05 1.79D-05 - d= 0,ls=0.0,diis 2 -5.0122581909 -7.92D-06 1.10D-05 5.63D-07 3.7 + d= 0,ls=0.0,diis 2 -5.0122581909 -7.92D-06 1.10D-05 5.63D-07 24.9 7.02D-06 3.01D-07 - d= 0,ls=0.0,diis 3 -5.0122584437 -2.53D-07 1.49D-06 8.58D-09 3.8 + d= 0,ls=0.0,diis 3 -5.0122584437 -2.53D-07 1.49D-06 8.58D-09 25.7 1.38D-06 1.03D-08 - d= 0,ls=0.0,diis 4 -5.0122584506 -6.92D-09 1.70D-07 8.63D-11 3.9 + d= 0,ls=0.0,diis 4 -5.0122584506 -6.92D-09 1.70D-07 8.63D-11 26.5 1.33D-07 9.39D-11 - d= 0,ls=0.0,diis 5 -5.0122584507 -7.25D-11 1.93D-08 6.46D-13 4.0 + d= 0,ls=0.0,diis 5 -5.0122584507 -7.25D-11 1.93D-08 6.46D-13 27.5 6.47D-09 2.64D-13 - Total DFT energy = -5.012258450675 - One electron energy = -8.812461177398 - Coulomb energy = 3.600450841232 - Exchange-Corr. energy = -1.651728989050 - Nuclear repulsion energy = 1.851480874540 + Total DFT energy = -5.012258450673 + One electron energy = -8.812461177418 + Coulomb energy = 3.600450841246 + Exchange-Corr. energy = -1.651728989053 + Nuclear repulsion energy = 1.851480874552 Numeric. integr. density = 3.000000021664 - Total iterative time = 0.6s + Total iterative time = 5.5s @@ -1589,28 +1588,28 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 6 5 7 9 8 10 - overlap 0.999 0.998 0.999 0.998 1.000 1.000 0.999 1.000 1.000 0.998 + beta 1 2 3 4 6 5 7 8 9 10 + overlap 0.999 0.998 0.999 0.998 0.991 0.991 0.999 0.806 0.806 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 16 15 17 18 19 20 - overlap 0.999 0.999 1.000 1.000 0.999 0.999 0.999 1.000 1.000 0.999 + beta 11 12 14 13 16 15 17 18 19 21 + overlap 0.999 0.999 1.000 1.000 0.763 0.763 0.999 1.000 1.000 0.781 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 24 23 25 27 26 28 29 30 - overlap 0.999 1.000 0.999 0.999 1.000 0.999 0.999 1.000 1.000 1.000 + beta 20 22 24 23 25 27 26 28 29 30 + overlap 0.781 1.000 0.727 0.727 1.000 0.807 0.807 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 33 32 34 35 37 36 38 39 40 - overlap 1.000 0.716 0.716 1.000 1.000 1.000 1.000 0.999 0.999 1.000 + beta 31 32 33 34 35 37 36 39 38 41 + overlap 1.000 0.930 0.930 1.000 1.000 1.000 1.000 0.864 0.864 0.995 alpha 41 42 43 44 45 46 - beta 41 43 42 44 45 46 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 + beta 40 42 43 44 45 46 + overlap 0.995 0.997 0.997 1.000 1.000 1.000 -------------------------- Expectation value of S2: @@ -1624,8 +1623,8 @@ task dft moments of inertia (a.u.) ------------------ - 9.341007431110 0.000000000000 0.000000000000 - 0.000000000000 9.341007431110 0.000000000000 + 9.341007430986 0.000000000000 0.000000000000 + 0.000000000000 9.341007430986 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Line search: step= 1.00 grad=-4.5D-05 hess= 2.7D-05 energy= -5.012258 mode=downhill @@ -1655,7 +1654,7 @@ task dft he 4.002600 - Effective nuclear repulsion energy (a.u.) 1.8541957581 + Effective nuclear repulsion energy (a.u.) 1.8541957590 Nuclear Dipole moment (a.u.) ---------------------------- @@ -1719,7 +1718,7 @@ task dft Charge : 1 Spin multiplicity: 2 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 46 number of shells: 18 @@ -1765,7 +1764,7 @@ task dft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -1811,39 +1810,39 @@ task dft 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - Time after variat. SCF: 4.1 - Time prior to 1st pass: 4.1 + Time after variat. SCF: 28.3 + Time prior to 1st pass: 28.3 Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 337750284 + Max. records in memory = 9 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 29.22 29223197 - Stack Space remaining (MW): 48.72 48715516 + Heap Space remaining (MW): 0.00 58 + Stack Space remaining (MW): 26.21 26213908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0122589608 -6.87D+00 8.71D-06 7.75D-07 4.2 + d= 0,ls=0.0,diis 1 -5.0122589608 -6.87D+00 8.71D-06 7.75D-07 29.1 4.85D-06 5.10D-07 - d= 0,ls=0.0,diis 2 -5.0122591865 -2.26D-07 1.86D-06 1.61D-08 4.4 + d= 0,ls=0.0,diis 2 -5.0122591865 -2.26D-07 1.86D-06 1.61D-08 29.8 1.18D-06 8.56D-09 - d= 0,ls=0.0,diis 3 -5.0122591937 -7.20D-09 2.51D-07 2.44D-10 4.5 + d= 0,ls=0.0,diis 3 -5.0122591937 -7.20D-09 2.51D-07 2.44D-10 30.4 2.33D-07 2.94D-10 - d= 0,ls=0.0,diis 4 -5.0122591939 -1.97D-10 2.89D-08 2.49D-12 4.6 + d= 0,ls=0.0,diis 4 -5.0122591939 -1.97D-10 2.89D-08 2.49D-12 31.0 2.26D-08 2.70D-12 - Total DFT energy = -5.012259193884 - One electron energy = -8.816627515495 - Coulomb energy = 3.602224248356 - Exchange-Corr. energy = -1.652051684879 - Nuclear repulsion energy = 1.854195758134 + Total DFT energy = -5.012259193880 + One electron energy = -8.816627516820 + Coulomb energy = 3.602224248925 + Exchange-Corr. energy = -1.652051684982 + Nuclear repulsion energy = 1.854195758997 Numeric. integr. density = 3.000000022512 - Total iterative time = 0.5s + Total iterative time = 2.6s @@ -1869,28 +1868,28 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 9 8 10 - overlap 0.999 0.998 0.999 0.998 0.998 0.998 0.999 0.802 0.802 0.998 + beta 1 2 3 4 6 5 7 8 9 10 + overlap 0.999 0.998 0.999 0.998 0.821 0.821 0.999 0.713 0.713 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 16 17 18 19 20 - overlap 0.999 0.999 1.000 1.000 0.915 0.915 0.999 1.000 1.000 0.830 + beta 11 12 14 13 15 16 17 18 19 21 + overlap 0.999 0.999 1.000 1.000 0.857 0.857 0.999 1.000 1.000 0.799 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.830 1.000 0.926 0.926 1.000 0.998 0.998 1.000 1.000 1.000 + beta 20 22 23 24 25 27 26 28 29 30 + overlap 0.799 1.000 0.724 0.724 1.000 0.719 0.719 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 39 38 41 - overlap 1.000 0.775 0.775 1.000 1.000 1.000 1.000 1.000 1.000 0.928 + beta 31 32 33 34 35 37 36 38 39 41 + overlap 1.000 0.718 0.718 1.000 1.000 1.000 1.000 0.915 0.915 0.997 alpha 41 42 43 44 45 46 beta 40 42 43 44 45 46 - overlap 0.928 0.767 0.767 1.000 1.000 1.000 + overlap 0.997 0.925 0.925 1.000 1.000 1.000 -------------------------- Expectation value of S2: @@ -1904,8 +1903,8 @@ task dft moments of inertia (a.u.) ------------------ - 9.313673551120 0.000000000000 0.000000000000 - 0.000000000000 9.313673551120 0.000000000000 + 9.313673542451 0.000000000000 0.000000000000 + 0.000000000000 9.313673542451 0.000000000000 0.000000000000 0.000000000000 0.000000000000 itol2e modified to match energy convergence criterion. @@ -1921,7 +1920,7 @@ task dft Charge : 1 Spin multiplicity: 2 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 46 number of shells: 18 @@ -1967,7 +1966,7 @@ task dft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -2000,20 +1999,20 @@ task dft atom coordinates gradient x y z x y z 1 he 0.000000 0.000000 1.078635 0.000000 0.000000 -0.000010 - 2 he 0.000000 0.000000 -1.078635 0.000000 0.000000 0.000010 + 2 he 0.000000 0.000000 -1.078635 0.000000 -0.000000 0.000010 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.48 | + | CPU | 0.00 | 1.13 | ---------------------------------------- - | WALL | 0.00 | 0.48 | + | WALL | 0.00 | 1.13 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -5.01225919 -1.9D-05 0.00001 0.00001 0.00443 0.00768 5.1 +@ 2 -5.01225919 -1.9D-05 0.00001 0.00001 0.00443 0.00768 32.5 ok ok @@ -2074,7 +2073,7 @@ task dft Charge : 1 Spin multiplicity: 2 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 46 number of shells: 18 @@ -2120,7 +2119,7 @@ task dft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -2166,35 +2165,35 @@ task dft 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - Time after variat. SCF: 5.2 - Time prior to 1st pass: 5.2 + Time after variat. SCF: 32.9 + Time prior to 1st pass: 32.9 Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 337750284 + Max. records in memory = 9 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 29.22 29223197 - Stack Space remaining (MW): 48.72 48715516 + Heap Space remaining (MW): 0.00 58 + Stack Space remaining (MW): 26.21 26213908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0122591941 -6.87D+00 1.79D-07 3.19D-10 5.3 + d= 0,ls=0.0,diis 1 -5.0122591941 -6.87D+00 1.79D-07 3.19D-10 33.5 9.76D-08 2.07D-10 - d= 0,ls=0.0,diis 2 -5.0122591942 -9.26D-11 3.80D-08 6.61D-12 5.4 + d= 0,ls=0.0,diis 2 -5.0122591942 -9.27D-11 3.80D-08 6.61D-12 34.0 2.37D-08 3.43D-12 - Total DFT energy = -5.012259194211 - One electron energy = -8.816543414575 - Coulomb energy = 3.602188295530 - Exchange-Corr. energy = -1.652044918388 - Nuclear repulsion energy = 1.854140843222 + Total DFT energy = -5.012259194219 + One electron energy = -8.816543414605 + Coulomb energy = 3.602188295536 + Exchange-Corr. energy = -1.652044918389 + Nuclear repulsion energy = 1.854140843239 Numeric. integr. density = 3.000000022496 - Total iterative time = 0.3s + Total iterative time = 1.1s @@ -2220,28 +2219,28 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 0.999 0.998 0.999 0.998 0.903 0.903 0.999 0.718 0.718 0.998 + beta 1 2 3 4 6 5 7 9 8 10 + overlap 0.999 0.998 0.999 0.998 1.000 1.000 0.999 1.000 1.000 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 16 15 17 18 19 21 - overlap 0.999 0.999 1.000 1.000 0.868 0.868 0.999 1.000 1.000 0.750 + beta 11 12 14 13 16 15 17 18 19 20 + overlap 0.999 0.999 1.000 1.000 0.999 0.999 0.999 1.000 1.000 0.999 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 24 23 25 27 26 28 29 30 - overlap 0.750 1.000 0.969 0.969 1.000 0.933 0.933 1.000 1.000 1.000 + beta 21 22 23 24 25 27 26 28 29 30 + overlap 0.999 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 33 32 34 35 37 36 38 39 40 - overlap 1.000 0.854 0.854 1.000 1.000 1.000 1.000 1.000 1.000 0.997 + beta 31 32 33 34 35 37 36 39 38 40 + overlap 1.000 0.718 0.718 1.000 1.000 1.000 1.000 0.999 0.999 1.000 alpha 41 42 43 44 45 46 beta 41 43 42 44 45 46 - overlap 0.997 0.987 0.987 1.000 1.000 1.000 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: @@ -2255,11 +2254,11 @@ task dft moments of inertia (a.u.) ------------------ - 9.314225253695 0.000000000000 0.000000000000 - 0.000000000000 9.314225253695 0.000000000000 + 9.314225253530 0.000000000000 0.000000000000 + 0.000000000000 9.314225253530 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Line search: - step= 1.00 grad=-6.5D-10 hess= 3.2D-10 energy= -5.012259 mode=accept + step= 1.00 grad=-6.5D-10 hess= 3.1D-10 energy= -5.012259 mode=accept new step= 1.00 predicted energy= -5.012259 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -2337,7 +2336,7 @@ task dft The DFT is already converged - Total DFT energy = -5.012259194211 + Total DFT energy = -5.012259194219 itol2e modified to match energy convergence criterion. @@ -2353,7 +2352,7 @@ task dft Charge : 1 Spin multiplicity: 2 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 46 number of shells: 18 @@ -2399,7 +2398,7 @@ task dft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -2432,20 +2431,20 @@ task dft atom coordinates gradient x y z x y z 1 he 0.000000 0.000000 1.078667 0.000000 0.000000 -0.000000 - 2 he 0.000000 0.000000 -1.078667 0.000000 -0.000000 0.000000 + 2 he 0.000000 0.000000 -1.078667 0.000000 0.000000 0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.44 | + | CPU | 0.00 | 1.11 | ---------------------------------------- - | WALL | 0.00 | 0.44 | + | WALL | 0.00 | 1.11 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -5.01225919 -3.3D-10 0.00000 0.00000 0.00002 0.00003 5.9 +@ 3 -5.01225919 -3.4D-10 0.00000 0.00000 0.00002 0.00003 35.6 ok ok ok ok @@ -2467,7 +2466,7 @@ task dft Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -5.01225919 -3.3D-10 0.00000 0.00000 0.00002 0.00003 5.9 +@ 3 -5.01225919 -3.4D-10 0.00000 0.00000 0.00002 0.00003 35.6 ok ok ok ok @@ -2535,7 +2534,7 @@ task dft 1 Stretch 1 2 1.14161 -0.05839 - Task times cpu: 5.9s wall: 5.9s + Task times cpu: 35.5s wall: 35.5s NWChem Input Module @@ -2572,7 +2571,7 @@ task dft Charge : 1 Spin multiplicity: 2 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 23 number of shells: 9 @@ -2618,7 +2617,7 @@ task dft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -2662,29 +2661,29 @@ task dft HOMO = -1.998921 LUMO = -0.495551 - Time after variat. SCF: 6.0 - Time prior to 1st pass: 6.0 + Time after variat. SCF: 35.8 + Time prior to 1st pass: 35.8 Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 337750284 + Max. records in memory = 9 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 29.22 29223341 - Stack Space remaining (MW): 48.72 48715692 + Heap Space remaining (MW): 0.00 50 + Stack Space remaining (MW): 26.21 26214084 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9948984179 -1.99D+00 1.59D-03 2.65D-03 6.0 + d= 0,ls=0.0,diis 1 -1.9948984179 -1.99D+00 1.59D-03 2.65D-03 36.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9953994205 -5.01D-04 2.32D-04 4.61D-05 6.0 + d= 0,ls=0.0,diis 2 -1.9953994205 -5.01D-04 2.32D-04 4.61D-05 36.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9954103545 -1.09D-05 4.53D-06 3.38D-08 6.1 + d= 0,ls=0.0,diis 3 -1.9954103545 -1.09D-05 4.53D-06 3.38D-08 36.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9954103670 -1.25D-08 1.48D-07 1.23D-11 6.1 + d= 0,ls=0.0,diis 4 -1.9954103670 -1.25D-08 1.48D-07 1.23D-11 36.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9954103670 -3.90D-12 2.81D-09 1.01D-14 6.1 + d= 0,ls=0.0,diis 5 -1.9954103670 -3.89D-12 2.81D-09 1.01D-14 36.6 0.00D+00 0.00D+00 @@ -2696,7 +2695,7 @@ task dft Numeric. integr. density = 1.000000000000 - Total iterative time = 0.2s + Total iterative time = 0.8s @@ -2705,18 +2704,18 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 8 7 11 10 - overlap 1.000 0.961 0.868 0.950 0.911 0.961 0.582 0.770 0.578 0.598 + beta 1 2 3 5 4 6 7 9 9 8 + overlap 1.000 0.961 0.801 0.653 0.780 0.961 0.784 0.730 0.615 0.871 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 15 19 16 20 18 17 - overlap 0.752 0.925 0.920 0.976 1.000 0.596 0.913 0.683 0.736 0.846 + beta 11 14 13 12 15 20 16 19 20 17 + overlap 0.765 0.860 0.924 0.843 1.000 0.697 0.770 0.724 0.670 0.861 alpha 21 22 23 - beta 22 23 21 - overlap 0.918 0.788 0.716 + beta 23 21 22 + overlap 0.874 0.938 0.936 -------------------------- Expectation value of S2: @@ -2724,7 +2723,7 @@ task dft = 0.7500 (Exact = 0.7500) - Task times cpu: 0.2s wall: 0.2s + Task times cpu: 1.0s wall: 1.0s NWChem Input Module @@ -2761,7 +2760,7 @@ task dft Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 23 number of shells: 9 @@ -2807,7 +2806,7 @@ task dft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -2823,33 +2822,33 @@ task dft - Time after variat. SCF: 6.2 - Time prior to 1st pass: 6.2 + Time after variat. SCF: 36.8 + Time prior to 1st pass: 36.8 Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 337750284 + Max. records in memory = 9 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 29.22 29223341 - Stack Space remaining (MW): 48.72 48715692 + Heap Space remaining (MW): 0.00 50 + Stack Space remaining (MW): 26.21 26214084 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.7893473813 -2.79D+00 1.05D-02 2.87D-01 6.2 + d= 0,ls=0.0,diis 1 -2.7893473813 -2.79D+00 1.05D-02 2.87D-01 37.0 1.16D-02 2.70D-01 - d= 0,ls=0.0,diis 2 -2.9007814018 -1.11D-01 7.82D-04 6.06D-03 6.3 + d= 0,ls=0.0,diis 2 -2.9007814018 -1.11D-01 7.82D-04 6.06D-03 37.2 9.02D-04 6.68D-03 - d= 0,ls=0.0,diis 3 -2.9020556739 -1.27D-03 1.69D-04 4.03D-05 6.3 + d= 0,ls=0.0,diis 3 -2.9020556739 -1.27D-03 1.69D-04 4.03D-05 37.4 2.67D-04 6.55D-05 - d= 0,ls=0.0,diis 4 -2.9020739405 -1.83D-05 1.05D-05 2.22D-07 6.4 + d= 0,ls=0.0,diis 4 -2.9020739405 -1.83D-05 1.05D-05 2.22D-07 37.6 1.40D-05 1.10D-07 - d= 0,ls=0.0,diis 5 -2.9020741025 -1.62D-07 3.52D-06 6.99D-09 6.4 + d= 0,ls=0.0,diis 5 -2.9020741025 -1.62D-07 3.52D-06 6.99D-09 37.8 4.59D-06 1.27D-08 - d= 0,ls=0.0,diis 6 -2.9020741147 -1.22D-08 3.51D-07 3.60D-11 6.5 + d= 0,ls=0.0,diis 6 -2.9020741147 -1.22D-08 3.51D-07 3.60D-11 38.0 2.79D-07 1.93D-11 - d= 0,ls=0.0,diis 7 -2.9020741148 -3.45D-11 6.72D-09 1.13D-14 6.6 + d= 0,ls=0.0,diis 7 -2.9020741148 -3.45D-11 6.72D-09 1.13D-14 38.2 3.73D-09 1.32D-14 @@ -2861,7 +2860,7 @@ task dft Numeric. integr. density = 1.999999999975 - Total iterative time = 0.4s + Total iterative time = 1.4s @@ -2870,26 +2869,26 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 5 3 6 7 8 9 10 - overlap 1.000 1.000 0.708 0.701 0.875 1.000 0.944 0.668 0.819 0.627 + beta 1 2 4 3 5 6 11 7 10 8 + overlap 1.000 1.000 0.887 0.738 0.828 1.000 0.673 0.639 0.630 0.622 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 18 20 19 17 16 - overlap 0.740 0.932 0.923 0.965 1.000 0.835 0.832 0.698 0.934 0.848 + beta 9 14 14 12 15 20 16 17 18 19 + overlap 0.737 0.739 0.647 0.696 1.000 0.674 0.870 0.736 0.898 0.740 alpha 21 22 23 - beta 22 23 21 - overlap 0.627 0.855 0.760 + beta 21 22 23 + overlap 0.845 0.899 0.792 -------------------------- Expectation value of S2: -------------------------- - = -0.0000 (Exact = 0.0000) + = 0.0000 (Exact = 0.0000) - Task times cpu: 0.4s wall: 0.4s + Task times cpu: 1.6s wall: 1.6s NWChem Input Module @@ -2901,24 +2900,13 @@ task dft No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 2196 2102 6.73e+04 1.38e+04 7842 0 0 4508 -number of processes/call 8.02e+13 -5.37e+14 -1.17e+15 0.00e+00 0.00e+00 -bytes total: 8.56e+07 2.48e+07 4.88e+07 0.00e+00 0.00e+00 3.61e+04 -bytes remote: 1.48e+07 3.31e+06 8.83e+06 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 1066464 bytes - MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 6, address 0x7f8349c00f98: +heap block 'gridpts', handle 95, address 0x7fde97400f98: type of elements: double precision - number of elements: 19418328 - address of client space: 0x7f8349c01000 - index for client space: 17524670498409 - total number of bytes: 155346736 + number of elements: 33554432 + address of client space: 0x7fde97401000 + index for client space: 17573687164573 + total number of bytes: 268435568 MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: @@ -2927,10 +2915,10 @@ MA usage statistics: ---- ----- current number of blocks 1 0 maximum number of blocks 24 57 - current total bytes 155346736 0 - maximum total bytes 155944664 22512568 - maximum total K-bytes 155945 22513 - maximum total M-bytes 156 23 + current total bytes 268435568 0 + maximum total bytes 269328408 22512552 + maximum total K-bytes 269329 22513 + maximum total M-bytes 270 23 CITATION @@ -2938,16 +2926,16 @@ MA usage statistics: Please cite the following reference when publishing results obtained with NWChem: - E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, - J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, - K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, - J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, - B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, @@ -2956,8 +2944,8 @@ MA usage statistics: R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, - Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, - D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison "NWChem: Past, present, and future @@ -2986,4 +2974,4 @@ MA usage statistics: T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 6.6s wall: 6.6s + Total times cpu: 38.3s wall: 38.3s