diff --git a/QA/tests/tddftgrad_n2/tddftgrad_n2.nw b/QA/tests/tddftgrad_n2/tddftgrad_n2.nw index 9460ed6d79..c6c24c4ff0 100644 --- a/QA/tests/tddftgrad_n2/tddftgrad_n2.nw +++ b/QA/tests/tddftgrad_n2/tddftgrad_n2.nw @@ -7,10 +7,9 @@ start tddftgrad_n2 title "N2 TDDFT Gradients with BNL/3-21G" -geometry nocenter +geometry noautosym N 0.00000000 0.00000000 -0.56556494 N 0.00000000 0.00000000 0.56556494 -symmetry c1 end basis spherical @@ -21,7 +20,7 @@ dft xc xbnl07 0.90 lyp 1.00 hfexch 1.00 cam 0.33 cam_alpha 0.0 cam_beta 1.0 direct - grid euler + convergence energy 1d-9 grid xfine end diff --git a/QA/tests/tddftgrad_n2/tddftgrad_n2.out b/QA/tests/tddftgrad_n2/tddftgrad_n2.out index 2eb007658a..d8bb6feb40 100644 --- a/QA/tests/tddftgrad_n2/tddftgrad_n2.out +++ b/QA/tests/tddftgrad_n2/tddftgrad_n2.out @@ -1,4 +1,4 @@ - argument 1 = tddftgrad_n2.nw + argument 1 = /home/edo/nwchem/mysette/QA/tests/tddftgrad_n2/tddftgrad_n2.nw @@ -12,10 +12,10 @@ start tddftgrad_n2 title "N2 TDDFT Gradients with BNL/3-21G" -geometry nocenter +geometry noautosym N 0.00000000 0.00000000 -0.56556494 N 0.00000000 0.00000000 0.56556494 -symmetry c1 +#symmetry c1 end basis spherical @@ -26,7 +26,8 @@ dft xc xbnl07 0.90 lyp 1.00 hfexch 1.00 cam 0.33 cam_alpha 0.0 cam_beta 1.0 direct - grid euler +# grid euler + convergence energy 1d-9 grid xfine end @@ -47,15 +48,15 @@ task tddft gradient - Northwest Computational Chemistry Package (NWChem) 6.5 - ------------------------------------------------------ + Northwest Computational Chemistry Package (NWChem) 7.0.0 + -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2014 + Copyright (c) 1994-2019 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -80,20 +81,21 @@ task tddft gradient Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Tue Sep 2 17:32:09 2014 + hostname = durian + program = /home/edo/nwchem/mysette/bin/LINUX64/nwchem.ga571 + date = Fri Feb 14 18:29:55 2020 - compiled = Sat_Aug_30_06:49:11_2014 - source = /home/niri/nwchem/nwchem-6.5 - nwchem branch = 6.5 - nwchem revision = 26025 - ga revision = 10501 - input = tddftgrad_n2.nw + compiled = Fri_Feb_14_13:56:13_2020 + source = /home/edo/nwchem/mysette + nwchem branch = 7.0.0 + nwchem revision = nwchem_on_git-1417-g98b072225 + ga revision = 5.7.1 + use scalapack = F + input = /home/edo/nwchem/mysette/QA/tests/tddftgrad_n2/tddftgrad_n2.nw prefix = tddftgrad_n2. data base = ./tddftgrad_n2.db status = startup - nproc = 4 + nproc = 2 time left = -1s @@ -101,10 +103,10 @@ task tddft gradient Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes + heap = 13107198 doubles = 100.0 Mbytes + stack = 13107195 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + total = 52428793 doubles = 400.0 Mbytes verify = yes hardfail = no @@ -128,13 +130,12 @@ task tddft gradient Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - Turning off AUTOSYM since - SYMMETRY directive was detected! - ------ auto-z ------ + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 Geometry "geometry" -> "" @@ -192,9 +193,6 @@ task tddft gradient - library name resolved from: environment - library file name is: - Summary of "ao basis" -> "" (spherical) @@ -253,6 +251,10 @@ task tddft gradient int_init: cando_txs set to always be F Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + tol_rho modified to match energy + convergence criterion. General Information ------------------- @@ -269,9 +271,9 @@ task tddft gradient This is a Direct SCF calculation. AO basis - number of functions: 18 number of shells: 10 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -289,13 +291,13 @@ task tddft gradient Grid Information ---------------- Grid used for XC integration: xfine - Radial quadrature: Euler-MacLaurin + Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - N 0.65 74 5.0 1454 + N 0.65 100 5.0 1454 Grid pruning is: on - Number of quadrature shells: 148 + Number of quadrature shells: 200 Spatial weights used: Erf1 Convergence Information @@ -303,7 +305,7 @@ task tddft gradient Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -315,11 +317,11 @@ task tddft gradient Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-10 Superposition of Atomic Density Guess @@ -336,41 +338,41 @@ task tddft gradient HOMO = -0.393662 LUMO = 0.047550 - Time after variat. SCF: 0.1 - Time prior to 1st pass: 0.1 + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 Grid_pts file = ./tddftgrad_n2.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 21 Max. recs in file = 90585 + Max. records in memory = 54 Max. recs in file = 382431 - Grid integrated density: 13.999999799949 + Grid integrated density: 13.999998904431 Requested integration accuracy: 0.10E-07 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.85 12848604 + Heap Space remaining (MW): 12.44 12443086 Stack Space remaining (MW): 13.11 13106980 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -106.7484021740 -1.30D+02 2.27D-02 5.47D-01 0.2 - Grid integrated density: 13.999999803154 + d= 0,ls=0.0,diis 1 -106.7484023083 -1.30D+02 2.27D-02 5.47D-01 0.7 + Grid integrated density: 13.999998914881 Requested integration accuracy: 0.10E-07 - d= 0,ls=0.0,diis 2 -106.7715170302 -2.31D-02 4.06D-03 1.07D-02 0.4 - d= 0,ls=0.0,diis 3 -106.7723227735 -8.06D-04 9.69D-04 1.12D-03 0.5 - d= 0,ls=0.0,diis 4 -106.7724311708 -1.08D-04 1.43D-04 4.02D-06 0.6 - d= 0,ls=0.0,diis 5 -106.7724316319 -4.61D-07 1.40D-05 5.17D-09 0.8 - d= 0,ls=0.0,diis 6 -106.7724316329 -9.88D-10 4.17D-07 8.36D-12 0.9 + d= 0,ls=0.0,diis 2 -106.7715171521 -2.31D-02 4.06D-03 1.07D-02 1.0 + d= 0,ls=0.0,diis 3 -106.7723227653 -8.06D-04 9.69D-04 1.12D-03 1.4 + d= 0,ls=0.0,diis 4 -106.7724311700 -1.08D-04 1.43D-04 4.02D-06 1.8 + d= 0,ls=0.0,diis 5 -106.7724316314 -4.61D-07 1.40D-05 5.18D-09 2.2 + d= 0,ls=0.0,diis 6 -106.7724316324 -9.88D-10 4.64D-07 2.57D-11 2.5 - Total DFT energy = -106.772431632854 - One electron energy = -191.861893046353 - Coulomb energy = 73.610611355848 - Exchange-Corr. energy = -11.444852745590 + Total DFT energy = -106.772431632350 + One electron energy = -191.861893088560 + Coulomb energy = 73.610611403157 + Exchange-Corr. energy = -11.444852750188 Nuclear repulsion energy = 22.923702803241 - Numeric. integr. density = 13.999999988203 + Numeric. integr. density = 13.999999994531 - Total iterative time = 0.8s + Total iterative time = 2.4s @@ -378,139 +380,169 @@ task tddft gradient ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.385518D+01 - MO Center= 2.3D-15, -1.6D-15, 1.8D-05, r^2= 3.4D-01 + MO Center= -4.0D-15, -2.9D-15, 5.5D-04, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.694367 1 N s 10 -0.694388 2 N s + 1 0.694042 1 N s 10 -0.694713 2 N s + 2 0.082958 1 N s 11 -0.083032 2 N s + 6 -0.063538 1 N s 15 0.063557 2 N s + 9 -0.025263 1 N pz 18 -0.025265 2 N pz Vector 2 Occ=2.000000D+00 E=-1.385248D+01 - MO Center= -8.6D-15, -2.1D-14, -1.8D-05, r^2= 3.4D-01 + MO Center= 1.3D-15, 1.8D-15, -5.5D-04, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.694257 1 N s 10 0.694235 2 N s + 1 0.694582 1 N s 10 0.693910 2 N s + 2 0.075666 1 N s 11 0.075586 2 N s Vector 3 Occ=2.000000D+00 E=-1.194800D+00 - MO Center= 4.1D-12, 4.5D-12, 1.4D-08, r^2= 4.7D-01 + MO Center= -5.3D-13, -2.3D-13, 4.5D-07, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.335840 1 N s 15 0.335840 2 N s + 6 0.335840 1 N s 15 0.335841 2 N s 5 0.222366 1 N pz 14 -0.222366 2 N pz 2 0.178234 1 N s 11 0.178234 2 N s 1 -0.169370 1 N s 10 -0.169370 2 N s + 9 0.080626 1 N pz 18 -0.080626 2 N pz Vector 4 Occ=2.000000D+00 E=-5.877774D-01 - MO Center= -7.6D-12, 1.2D-11, 2.5D-07, r^2= 1.3D+00 + MO Center= -3.4D-12, -3.4D-12, 7.6D-06, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.722302 1 N s 15 -0.722302 2 N s - 1 -0.170295 1 N s 10 0.170295 2 N s + 6 0.722300 1 N s 15 -0.722304 2 N s + 1 -0.170295 1 N s 10 0.170296 2 N s + 2 0.149679 1 N s 11 -0.149679 2 N s + 5 -0.146147 1 N pz 14 -0.146151 2 N pz + 9 -0.066991 1 N pz 18 -0.066994 2 N pz Vector 5 Occ=2.000000D+00 E=-5.332172D-01 - MO Center= 3.4D-12, 1.5D-11, 2.8D-08, r^2= 9.4D-01 + MO Center= -5.6D-12, -5.6D-12, 8.7D-07, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.361797 1 N py 13 0.361797 2 N py - 8 0.333821 1 N py 17 0.333821 2 N py + 3 0.262390 1 N px 4 0.261805 1 N py + 12 0.262390 2 N px 13 0.261806 2 N py + 7 0.242100 1 N px 8 0.241561 1 N py + 16 0.242101 2 N px 17 0.241562 2 N py Vector 6 Occ=2.000000D+00 E=-5.332172D-01 - MO Center= -1.4D-11, 3.0D-12, 2.8D-08, r^2= 9.4D-01 + MO Center= -1.7D-13, 1.8D-13, 8.7D-07, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.361797 1 N px 12 0.361797 2 N px - 7 0.333821 1 N px 16 0.333821 2 N px + 3 0.261805 1 N px 4 -0.262390 1 N py + 12 0.261806 2 N px 13 -0.262390 2 N py + 7 0.241561 1 N px 8 -0.242100 1 N py + 16 0.241562 2 N px 17 -0.242101 2 N py Vector 7 Occ=2.000000D+00 E=-4.620675D-01 - MO Center= 6.9D-12, -1.9D-11, -2.5D-07, r^2= 1.3D+00 + MO Center= 5.7D-12, 5.0D-12, -7.8D-06, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.405963 1 N s 15 -0.405962 2 N s - 5 0.394826 1 N pz 14 -0.394826 2 N pz + 6 -0.405966 1 N s 15 -0.405959 2 N s + 5 0.394826 1 N pz 14 -0.394825 2 N pz 9 0.283728 1 N pz 18 -0.283728 2 N pz + 1 0.074574 1 N s 10 0.074572 2 N s Vector 8 Occ=0.000000D+00 E= 1.029667D-01 - MO Center= 6.3D-12, -7.6D-12, -2.9D-08, r^2= 1.1D+00 + MO Center= 2.2D-12, 2.2D-12, -9.2D-07, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.458840 1 N py 17 -0.458840 2 N py - 7 -0.381501 1 N px 16 0.381501 2 N px - 4 0.320306 1 N py 13 -0.320306 2 N py - 3 -0.266317 1 N px 12 0.266317 2 N px + 7 0.422391 1 N px 8 0.421502 1 N py + 16 -0.422390 2 N px 17 -0.421501 2 N py + 3 0.294861 1 N px 4 0.294241 1 N py + 12 -0.294861 2 N px 13 -0.294240 2 N py Vector 9 Occ=0.000000D+00 E= 1.029667D-01 - MO Center= -5.4D-13, -4.5D-13, -2.9D-08, r^2= 1.1D+00 + MO Center= -4.6D-14, 4.7D-14, -9.2D-07, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.458840 1 N px 16 -0.458840 2 N px - 8 0.381501 1 N py 17 -0.381501 2 N py - 3 0.320306 1 N px 12 -0.320306 2 N px - 4 0.266317 1 N py 13 -0.266317 2 N py + 7 0.421502 1 N px 8 -0.422391 1 N py + 16 -0.421501 2 N px 17 0.422390 2 N py + 3 0.294241 1 N px 4 -0.294861 1 N py + 12 -0.294240 2 N px 13 0.294861 2 N py Vector 10 Occ=0.000000D+00 E= 6.249691D-01 - MO Center= -1.3D-12, -9.7D-13, 4.0D-12, r^2= 1.8D+00 + MO Center= -1.7D-13, -1.9D-13, 2.6D-09, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.460295 1 N s 15 -2.460295 2 N s 9 1.872483 1 N pz 18 1.872483 2 N pz - 5 0.284717 1 N pz 14 0.284717 2 N pz + 5 0.284717 1 N pz 14 0.284716 2 N pz + 1 -0.142410 1 N s 10 0.142410 2 N s + 2 0.078301 1 N s 11 -0.078301 2 N s Vector 11 Occ=0.000000D+00 E= 1.096299D+00 - MO Center= 1.0D-11, 3.7D-11, 2.0D-07, r^2= 1.3D+00 + MO Center= 1.1D-11, 1.1D-11, 6.1D-06, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.707701 1 N py 13 0.707701 2 N py - 8 -0.571875 1 N py 17 -0.571875 2 N py - 3 0.199627 1 N px 12 0.199628 2 N px - 7 -0.161314 1 N px 16 -0.161314 2 N px + 3 0.521217 1 N px 4 0.518671 1 N py + 12 0.521222 2 N px 13 0.518676 2 N py + 7 -0.421181 1 N px 8 -0.419123 1 N py + 16 -0.421188 2 N px 17 -0.419130 2 N py Vector 12 Occ=0.000000D+00 E= 1.096299D+00 - MO Center= 6.4D-11, -1.8D-11, 2.0D-07, r^2= 1.3D+00 + MO Center= -5.3D-13, 5.4D-13, 6.1D-06, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.707701 1 N px 12 0.707701 2 N px - 7 -0.571875 1 N px 16 -0.571875 2 N px - 4 -0.199627 1 N py 13 -0.199628 2 N py - 8 0.161314 1 N py 17 0.161314 2 N py + 3 0.518671 1 N px 4 -0.521217 1 N py + 12 0.518676 2 N px 13 -0.521222 2 N py + 7 -0.419123 1 N px 8 0.421181 1 N py + 16 -0.419130 2 N px 17 0.421188 2 N py Vector 13 Occ=0.000000D+00 E= 1.104611D+00 - MO Center= -7.0D-11, -1.7D-11, 2.1D-07, r^2= 1.8D+00 + MO Center= -1.2D-11, -1.2D-11, 6.7D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.879046 1 N pz 18 -0.879046 2 N pz - 5 -0.657899 1 N pz 14 0.657899 2 N pz - 6 -0.154864 1 N s 15 -0.154864 2 N s + 9 0.879042 1 N pz 18 -0.879050 2 N pz + 5 -0.657895 1 N pz 14 0.657902 2 N pz + 6 -0.154867 1 N s 15 -0.154861 2 N s + 2 -0.099874 1 N s 11 -0.099874 2 N s + 1 -0.036943 1 N s 10 -0.036943 2 N s Vector 14 Occ=0.000000D+00 E= 1.212880D+00 - MO Center= -4.1D-11, 5.5D-11, -2.0D-07, r^2= 1.6D+00 + MO Center= -3.3D-11, -3.2D-11, -6.1D-06, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.818065 1 N py 17 -0.818065 2 N py - 7 -0.611280 1 N px 16 0.611280 2 N px - 4 -0.584586 1 N py 13 0.584586 2 N py - 3 0.436819 1 N px 12 -0.436819 2 N px + 7 0.723793 1 N px 8 0.720432 1 N py + 16 -0.723789 2 N px 17 -0.720429 2 N py + 3 -0.517221 1 N px 4 -0.514819 1 N py + 12 0.517216 2 N px 13 0.514814 2 N py Vector 15 Occ=0.000000D+00 E= 1.212880D+00 - MO Center= -7.2D-12, -5.4D-12, -2.0D-07, r^2= 1.6D+00 + MO Center= -7.8D-13, 7.8D-13, -6.1D-06, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.818065 1 N px 16 -0.818065 2 N px - 8 0.611280 1 N py 17 -0.611280 2 N py - 3 -0.584586 1 N px 12 0.584586 2 N px - 4 -0.436819 1 N py 13 0.436819 2 N py + 7 0.720432 1 N px 8 -0.723793 1 N py + 16 -0.720429 2 N px 17 0.723789 2 N py + 3 -0.514819 1 N px 4 0.517221 1 N py + 12 0.514814 2 N px 13 -0.517216 2 N py Vector 16 Occ=0.000000D+00 E= 1.229455D+00 - MO Center= 4.9D-11, -4.8D-11, -2.1D-07, r^2= 1.4D+00 + MO Center= 3.3D-11, 3.1D-11, -6.4D-06, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.131217 1 N pz 18 1.131216 2 N pz - 5 -0.830075 1 N pz 14 -0.830075 2 N pz + 9 1.131220 1 N pz 18 1.131213 2 N pz + 5 -0.830077 1 N pz 14 -0.830072 2 N pz 6 0.821239 1 N s 15 -0.821239 2 N s + 2 0.063603 1 N s 11 -0.063605 2 N s Vector 17 Occ=0.000000D+00 E= 1.728170D+00 - MO Center= -5.0D-12, -5.2D-12, 7.1D-09, r^2= 1.1D+00 + MO Center= 1.9D-12, 1.4D-12, 2.2D-07, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.099025 1 N s 11 1.099025 2 N s - 6 -0.788927 1 N s 15 -0.788927 2 N s + 2 1.099024 1 N s 11 1.099026 2 N s + 6 -0.788923 1 N s 15 -0.788930 2 N s + 1 -0.066855 1 N s 10 -0.066855 2 N s + 9 -0.064612 1 N pz 18 0.064617 2 N pz + 5 -0.045959 1 N pz 14 0.045958 2 N pz + + Vector 18 Occ=0.000000D+00 E= 2.350997D+00 + MO Center= 2.1D-12, 2.0D-12, -7.5D-07, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.387323 1 N s 15 -3.387322 2 N s + 9 1.620787 1 N pz 18 1.620787 2 N pz + 2 -1.280070 1 N s 11 1.280068 2 N s + 5 -0.096581 1 N pz 14 -0.096581 2 N pz center of mass @@ -528,17 +560,17 @@ task tddft gradient L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000008 -0.000004 -0.000004 0.000000 2 2 0 0 -7.487141 -3.743571 -3.743571 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -7.487141 -3.743571 -3.743571 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -9.219791 -12.605673 -12.605673 15.991554 int_init: cando_txs set to always be F @@ -551,18 +583,18 @@ task tddft gradient General Information ------------------- - No. of orbitals : 36 - Alpha orbitals : 18 - Beta orbitals : 18 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 18 + No. of orbitals : 36 + Alpha orbitals : 18 + Beta orbitals : 18 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 18 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 + Schwarz screening : 0.10D-09 XC Information -------------- @@ -577,22 +609,22 @@ task tddft gradient ----------------- Calculation type : TDDFT Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 6 - Max subspacesize : 5200 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 + Davidson threshold : 0.10D-03 Memory Information ------------------ - Available GA space size is 104857276 doubles - Available MA space size is 26214004 doubles + Available GA space size is 52428476 doubles + Available MA space size is 26214012 doubles Length of a trial vector is 77 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 1619372 doubles @@ -615,103 +647,110 @@ task tddft gradient Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 6 0 0.69E+00 0.10+100 1.3 - 2 15 3 0.82E-01 0.12E+00 1.6 - 3 21 3 0.14E-01 0.32E-02 1.2 - 4 27 5 0.21E-02 0.33E-04 1.2 - 5 29 5 0.12E-03 0.33E-06 0.7 - 6 31 6 0.16E-04 0.26E-08 0.6 + 1 6 0 0.69E+00 0.10+100 4.8 + 2 15 3 0.82E-01 0.12E+00 6.6 + 3 21 3 0.14E-01 0.32E-02 5.0 + 4 27 5 0.21E-02 0.33E-04 4.0 + 5 29 5 0.12E-03 0.33E-06 2.1 + 6 31 6 0.16E-04 0.26E-08 1.7 ---- ------ ------ --------- --------- --------- Convergence criterion met - Ground state a -106.772431632854 a.u. + Ground state a -106.772431632350 a.u. ---------------------------------------------------------------------------- - Root 1 singlet a 0.314677475 a.u. 8.5628 eV + Root 1 singlet a 0.314677476 a.u. 8.5628 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 1.05012 - Transition Moments YY 0.00000 YZ -0.54397 ZZ 0.00000 - Dipole Oscillator Strength 0.00000 + Transition Moments X -0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.83700 + Transition Moments YY -0.00000 YZ 0.83552 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000002321 + Magnetic Dipole 0.0000081607 + Total Oscillator Strength 0.0000083928 - Occ. 3 a --- Virt. 8 a 0.05159 X - Occ. 7 a --- Virt. 8 a 0.92241 X - Occ. 7 a --- Virt. 8 a -0.06590 Y - Occ. 7 a --- Virt. 9 a -0.38915 X + Occ. 3 a --- Virt. 8 a -0.05599 X + Occ. 7 a --- Virt. 8 a -1.00114 X + Occ. 7 a --- Virt. 8 a 0.07152 Y ---------------------------------------------------------------------------- - Root 2 singlet a 0.314677475 a.u. 8.5628 eV + Root 2 singlet a 0.314677476 a.u. 8.5628 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.54397 - Transition Moments YY 0.00000 YZ 1.05012 ZZ 0.00000 - Dipole Oscillator Strength 0.00000 + Transition Moments X 0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.83552 + Transition Moments YY 0.00000 YZ 0.83700 ZZ 0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000002321 + Magnetic Dipole 0.0000081607 + Total Oscillator Strength 0.0000083928 - Occ. 3 a --- Virt. 9 a -0.05159 X - Occ. 7 a --- Virt. 8 a -0.38915 X - Occ. 7 a --- Virt. 9 a -0.92241 X - Occ. 7 a --- Virt. 9 a 0.06590 Y + Occ. 3 a --- Virt. 9 a 0.05599 X + Occ. 7 a --- Virt. 9 a 1.00114 X + Occ. 7 a --- Virt. 9 a -0.07152 Y ---------------------------------------------------------------------------- - Root 3 singlet a 0.335515069 a.u. 9.1298 eV + Root 3 singlet a 0.335515062 a.u. 9.1298 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0000000000 + + Occ. 5 a --- Virt. 9 a 0.70735 X + Occ. 6 a --- Virt. 8 a -0.70735 X + ---------------------------------------------------------------------------- + Root 4 singlet a 0.370616049 a.u. 10.0850 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0000000000 + + Occ. 5 a --- Virt. 9 a 0.70719 X + Occ. 6 a --- Virt. 8 a 0.70719 X + ---------------------------------------------------------------------------- + Root 5 singlet a 0.370616049 a.u. 10.0850 eV ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0000000000 - Occ. 5 a --- Virt. 8 a 0.55965 X - Occ. 5 a --- Virt. 9 a -0.43258 X - Occ. 6 a --- Virt. 8 a 0.43258 X - Occ. 6 a --- Virt. 9 a 0.55965 X + Occ. 5 a --- Virt. 8 a -0.70719 X + Occ. 6 a --- Virt. 9 a 0.70719 X ---------------------------------------------------------------------------- - Root 4 singlet a 0.370616061 a.u. 10.0850 eV + Root 6 singlet a 0.590793769 a.u. 16.0763 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.00000 + Transition Moments X -0.00000 Y -0.00000 Z -1.17632 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.5449949340 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.5449949340 - Occ. 5 a --- Virt. 8 a -0.59273 X - Occ. 5 a --- Virt. 9 a -0.38573 X - Occ. 6 a --- Virt. 8 a -0.38573 X - Occ. 6 a --- Virt. 9 a 0.59273 X - ---------------------------------------------------------------------------- - Root 5 singlet a 0.370616061 a.u. 10.0850 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.00000 - - Occ. 5 a --- Virt. 8 a -0.38573 X - Occ. 5 a --- Virt. 9 a 0.59273 X - Occ. 6 a --- Virt. 8 a 0.59273 X - Occ. 6 a --- Virt. 9 a 0.38573 X - ---------------------------------------------------------------------------- - Root 6 singlet a 0.590793790 a.u. 16.0763 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 1.17632 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.54499 - - Occ. 3 a --- Virt. 10 a -0.09418 X - Occ. 5 a --- Virt. 8 a 0.42190 X - Occ. 5 a --- Virt. 8 a -0.10406 Y - Occ. 5 a --- Virt. 9 a 0.54584 X - Occ. 5 a --- Virt. 9 a -0.13463 Y - Occ. 6 a --- Virt. 8 a -0.54584 X - Occ. 6 a --- Virt. 8 a 0.13463 Y - Occ. 6 a --- Virt. 9 a 0.42190 X - Occ. 6 a --- Virt. 9 a -0.10406 Y - Occ. 7 a --- Virt. 10 a -0.29440 X - Occ. 7 a --- Virt. 16 a 0.10867 X + Occ. 3 a --- Virt. 10 a 0.09418 X + Occ. 5 a --- Virt. 8 a -0.68988 X + Occ. 5 a --- Virt. 8 a 0.17016 Y + Occ. 6 a --- Virt. 9 a -0.68988 X + Occ. 6 a --- Virt. 9 a 0.17016 Y + Occ. 7 a --- Virt. 10 a 0.29440 X + Occ. 7 a --- Virt. 16 a -0.10867 X Target root = 1 Target symmetry = none - Ground state energy = -106.772431632854 - Excitation energy = 0.314677474634 - Excited state energy = -106.457754158221 + Ground state energy = -106.772431632350 + Excitation energy = 0.314677476413 + Excited state energy = -106.457754155937 + stored tddft:energy -106.45775415593749 fn_civecs: ./tddftgrad_n2.civecs_singlet CI vectors are stored in ./tddftgrad_n2.civecs_singlet @@ -730,9 +769,10 @@ task tddft gradient Number of Singlet roots 1 Singlet roots 1 - Start at time cpu: 7.6s wall: 10.2s + Start at time cpu: 13.0s wall: 27.0s -TDDFT Energy Check( 1) = 0.31467747463357 + nroot: 1 +TDDFT Energy Check( 1) = 0.31467747641207 Iterative solution of linear equations @@ -741,18 +781,36 @@ Iterative solution of linear equations Maximum subspace 40 Iterations 250 Convergence 1.0D-04 - Start time 13.3 + Start time 33.4 iter nsub residual time ---- ------ -------- --------- - 1 1 1.16D-02 13.9 - 2 2 4.09D-03 14.5 - 3 3 1.39D-04 15.1 - 4 4 9.03D-06 15.6 + 1 1 1.16D-02 35.0 + 2 2 4.10D-03 36.5 + 3 3 1.39D-04 38.2 + 4 4 2.11D-05 39.5 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - Dipole Moment X 0.00000 Y 0.00000 Z 0.00000 + + Multipole analysis of the density + --------------------------------- + + L x y z total + - - - - ----- + 0 0 0 0 -0.000000 + + 1 1 0 0 -0.000000 + 1 0 1 0 -0.000000 + 1 0 0 1 -0.000041 + + 2 2 0 0 -7.864627 + 2 1 1 0 -0.458826 + 2 1 0 1 -0.000000 + 2 0 2 0 -7.862996 + 2 0 1 1 -0.000000 + 2 0 0 2 -7.935710 + No. of electrons (tr(P*S)): 0.1400000E+02 @@ -767,9 +825,9 @@ Iterative solution of linear equations 1 N 0.000000 0.000000 -1.068763 0.000000 0.000000 0.271267 2 N 0.000000 0.000000 1.068763 0.000000 0.000000 -0.271267 - TDDFT Gradient time cpu: 7.2s wall: 8.9s + TDDFT Gradient time cpu: 10.5s wall: 21.6s - Task times cpu: 14.7s wall: 18.9s + Task times cpu: 23.4s wall: 48.5s NWChem Input Module @@ -786,11 +844,11 @@ Iterative solution of linear equations ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1395 1398 4.96e+04 1.06e+04 1.27e+04 198 0 3476 -number of processes/call 1.06e+00 1.26e+00 1.03e+00 1.63e+00 0.00e+00 -bytes total: 1.71e+07 2.13e+06 6.40e+06 1.21e+05 0.00e+00 2.78e+04 -bytes remote: 4.18e+05 2.98e+05 2.89e+06 -7.30e+04 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 2589944 bytes +calls: 1078 1078 7.25e+04 1.65e+04 3.29e+04 234 0 811 +number of processes/call -1.15e+14 -2.99e+14 -1.83e+14 0.00e+00 0.00e+00 +bytes total: 3.14e+07 3.80e+06 1.82e+07 1.30e+03 0.00e+00 6.49e+03 +bytes remote: 2.02e+06 3.72e+05 8.79e+06 -1.30e+03 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 4991472 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -800,11 +858,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 19 104 + maximum number of blocks 17 106 current total bytes 0 0 - maximum total bytes 2068344 22510376 - maximum total K-bytes 2069 22511 - maximum total M-bytes 3 23 + maximum total bytes 5312352 22510328 + maximum total K-bytes 5313 22511 + maximum total M-bytes 6 23 CITATION @@ -820,23 +878,26 @@ MA usage statistics: Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - AUTHORS & CONTRIBUTORS - ---------------------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, W. Ma, - M. Klemm, O. Villa, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, - M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, - R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, R. J. Harrison, + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, + O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, 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: 14.7s wall: 19.1s + Total times cpu: 23.4s wall: 48.6s