diff --git a/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.nw b/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.nw index dc54c3a89d..d5d6300047 100644 --- a/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.nw +++ b/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.nw @@ -5,7 +5,7 @@ title "dmo_tddft_cd_velocity" start dmo_tddft_cd_velocity geometry units angstrom -symmetry c1 +#symmetry c1 C -1.0434290 0.6153280 -0.0615190 C 0.1515990 -0.0360920 0.4888630 H 0.1531120 -0.2526560 1.5570100 @@ -24,20 +24,11 @@ end charge 0 -scf - semidirect filesize 0 - maxiter 100 -end -set int:cando_txs f dft - tolerances tight grid fine - convergence energy 1d-10 nolevelshifting + convergence energy 1d-10 xc b3lyp - iterations 100 - direct - print medium end tddft diff --git a/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.out b/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.out index 9499f5307d..bb1f1706ac 100644 --- a/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.out +++ b/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.out @@ -1,5 +1,5 @@ - argument 1 = dmo_tddft_cd_velocity.nw - + argument 1 = /data/edo/nwchem/nwchem-symrot/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.nw + ============================== echo of input deck ============================== @@ -10,7 +10,7 @@ title "dmo_tddft_cd_velocity" start dmo_tddft_cd_velocity geometry units angstrom -symmetry c1 +#symmetry c1 C -1.0434290 0.6153280 -0.0615190 C 0.1515990 -0.0360920 0.4888630 H 0.1531120 -0.2526560 1.5570100 @@ -29,20 +29,11 @@ end charge 0 -scf - semidirect filesize 0 - maxiter 100 -end -set int:cando_txs f dft - tolerances tight grid fine - convergence energy 1d-10 nolevelshifting + convergence energy 1d-10 xc b3lyp - iterations 100 - direct - print medium end tddft @@ -60,26 +51,26 @@ task tddft energy - - - Northwest Computational Chemistry Package (NWChem) 6.6 - ------------------------------------------------------ - - + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2015 + + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -95,20 +86,21 @@ task tddft energy Job information --------------- - hostname = ja10 - program = /home/workspace/jochena/nwchem/nwchem-svn/bin/LINUX64/nwchem - date = Wed Feb 17 10:16:06 2016 + hostname = durian + program = /data/edo/nwchem/nwchem-symrot/bin/LINUX64/nwchem + date = Tue Sep 26 16:05:19 2023 - compiled = Tue_Feb_16_15:41:01_2016 - source = /home/workspace/jochena/nwchem/nwchem-svn - nwchem branch = Development - nwchem revision = 27992 - ga revision = 10629 - input = dmo_tddft_cd_velocity.nw + compiled = Tue_Sep_26_16:05:11_2023 + source = /data/edo/nwchem/nwchem-symrot + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-664-g1840480707 + ga revision = 5.8.0 + use scalapack = T + input = /data/edo/nwchem/nwchem-symrot/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.nw prefix = dmo_tddft_cd_velocity. data base = ./dmo_tddft_cd_velocity.db status = startup - nproc = 2 + nproc = 3 time left = -1s @@ -116,67 +108,67 @@ task tddft energy Memory information ------------------ - heap = 13107194 doubles = 100.0 Mbytes - stack = 13107199 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428793 doubles = 400.0 Mbytes + heap = 283383343 doubles = 2162.0 Mbytes + stack = 283383341 doubles = 2162.0 Mbytes + global = 161933340 doubles = 1235.5 Mbytes (distinct from heap & stack) + total = 728700024 doubles = 5559.5 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + dmo_tddft_cd_velocity --------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - Turning off AUTOSYM since - SYMMETRY directive was detected! - + C1 symmetry detected ------ auto-z ------ - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -1.04342912 0.61532784 -0.06151903 - 2 C 6.0000 0.15159887 -0.03609216 0.48886297 - 3 H 1.0000 0.15311187 -0.25265616 1.55700997 - 4 O 8.0000 -0.82577612 -0.78927316 -0.24151003 - 5 H 1.0000 -0.95220112 1.21862484 -0.96247503 - 6 H 1.0000 -1.87016313 0.87932584 0.59415297 - 7 C 6.0000 1.50907287 0.09979084 -0.14830003 - 8 H 1.0000 2.08328387 0.90003884 0.32869597 - 9 H 1.0000 1.41315287 0.32489784 -1.21275703 - 10 H 1.0000 2.07556887 -0.83020516 -0.04681003 - + 1 C 6.0000 0.65167851 1.01635689 -0.11615109 + 2 C 6.0000 0.01235937 -0.15927987 0.48759515 + 3 H 1.0000 -0.08218911 -0.17190107 1.57329380 + 4 O 8.0000 -0.77275723 0.86419327 -0.13857006 + 5 H 1.0000 1.14468505 0.91610965 -1.08098609 + 6 H 1.0000 1.02559045 1.81786364 0.51698919 + 7 C 6.0000 0.01309289 -1.50885480 -0.18010500 + 8 H 1.0000 0.83484379 -2.12680449 0.19473359 + 9 H 1.0000 0.12086794 -1.40238246 -1.26176608 + 10 H 1.0000 -0.92452485 -2.03576478 0.01826168 + Atomic Mass ----------- - + C 12.000000 H 1.007825 O 15.994910 - + Effective nuclear repulsion energy (a.u.) 124.5811637213 @@ -184,15 +176,15 @@ task tddft energy ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 -0.0000000000 -0.0000000000 + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.46811 @@ -245,23 +237,23 @@ task tddft energy 48 Torsion 4 2 7 10 -75.97985 49 Torsion 5 1 2 7 0.05987 50 Torsion 6 1 2 7 -152.82243 - - + + XYZ format geometry ------------------- 10 geometry - C -1.04342912 0.61532784 -0.06151903 - C 0.15159887 -0.03609216 0.48886297 - H 0.15311187 -0.25265616 1.55700997 - O -0.82577612 -0.78927316 -0.24151003 - H -0.95220112 1.21862484 -0.96247503 - H -1.87016312 0.87932584 0.59415297 - C 1.50907287 0.09979084 -0.14830003 - H 2.08328387 0.90003884 0.32869597 - H 1.41315287 0.32489784 -1.21275703 - H 2.07556887 -0.83020516 -0.04681003 - + C 0.65167851 1.01635689 -0.11615109 + C 0.01235937 -0.15927987 0.48759515 + H -0.08218911 -0.17190107 1.57329380 + O -0.77275723 0.86419327 -0.13857006 + H 1.14468505 0.91610965 -1.08098609 + H 1.02559045 1.81786364 0.51698919 + C 0.01309289 -1.50885480 -0.18010500 + H 0.83484379 -2.12680449 0.19473359 + H 0.12086794 -1.40238246 -1.26176608 + H -0.92452485 -2.03576478 0.01826168 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -313,10 +305,6 @@ task tddft energy - library name resolved from: environment - library file name is: < - /home/workspace/jochena/nwchem/nwchem-svn/src/basis/libraries/> - Summary of "ao basis" -> "" (cartesian) @@ -326,14 +314,14 @@ task tddft energy * sto-3g on all atoms - + NWChem DFT Module ----------------- - - + + dmo_tddft_cd_velocity - - + + Basis "ao basis" -> "ao basis" (cartesian) ----- C (Carbon) @@ -343,15 +331,15 @@ task tddft energy 1 S 7.16168370E+01 0.154329 1 S 1.30450960E+01 0.535328 1 S 3.53051220E+00 0.444635 - + 2 S 2.94124940E+00 -0.099967 2 S 6.83483100E-01 0.399513 2 S 2.22289900E-01 0.700115 - + 3 P 2.94124940E+00 0.155916 3 P 6.83483100E-01 0.607684 3 P 2.22289900E-01 0.391957 - + H (Hydrogen) ------------ Exponent Coefficients @@ -359,7 +347,7 @@ task tddft energy 1 S 3.42525091E+00 0.154329 1 S 6.23913730E-01 0.535328 1 S 1.68855400E-01 0.444635 - + O (Oxygen) ---------- Exponent Coefficients @@ -367,15 +355,15 @@ task tddft energy 1 S 1.30709320E+02 0.154329 1 S 2.38088610E+01 0.535328 1 S 6.44360830E+00 0.444635 - + 2 S 5.03315130E+00 -0.099967 2 S 1.16959610E+00 0.399513 2 S 3.80389000E-01 0.700115 - + 3 P 5.03315130E+00 0.155916 3 P 1.16959610E+00 0.607684 3 P 3.80389000E-01 0.391957 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -398,13 +386,12 @@ task tddft energy O sto-3g 3 5 2s1p - 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 ------------------- SCF calculation type: DFT @@ -416,14 +403,13 @@ task tddft energy Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. + Maximum number of iterations: 50 AO basis - number of functions: 26 number of shells: 18 Convergence on energy requested: 1.00D-10 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -432,7 +418,7 @@ task tddft energy Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: fine @@ -446,7 +432,7 @@ task tddft energy Grid pruning is: on Number of quadrature shells: 640 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -456,12 +442,12 @@ task tddft energy DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. - Damping( 0%) Levelshifting(0.0) DIIS + Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- - dE on: start N/A start - dE off: 2 iters N/A 100 iters + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + - Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-13 @@ -470,12 +456,12 @@ task tddft energy XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-11 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -188.11201330 - + Non-variational initial energy ------------------------------ @@ -484,316 +470,360 @@ task tddft energy 2-e energy = 192.426135 HOMO = -0.168284 LUMO = 0.396411 - + + WARNING: movecs_in_org=atomic not equal to movecs_in=./dmo_tddft_cd_velocity.movecs Time after variat. SCF: 0.1 Time prior to 1st pass: 0.1 + #quartets = 1.435D+04 #integrals = 6.515D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./dmo_tddft_cd_velocity.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 214513 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + Grid_pts file = ./dmo_tddft_cd_velocity.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 69 Max. recs in file = 2345858 + Max. records in memory = 47 Max. recs in file = 1143980 - Resetting Diis Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.26 12258634 - Stack Space remaining (MW): 13.11 13106812 + Heap Space remaining (MW): 282.61 282607399 + Stack Space remaining (MW): 283.38 283382956 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -190.5361807983 -3.15D+02 6.72D-02 6.56D-01 0.8 - d= 0,ls=0.0,diis 2 -190.4339642200 1.02D-01 8.53D-02 1.46D+00 1.1 - d= 0,ls=0.0,diis 3 -190.3316150121 1.02D-01 4.98D-02 1.77D+00 1.5 - d= 0,ls=0.0,diis 4 -190.6454895094 -3.14D-01 1.78D-03 2.99D-03 1.8 - d= 0,ls=0.0,diis 5 -190.6459244012 -4.35D-04 3.93D-04 8.52D-05 2.2 - d= 0,ls=0.0,diis 6 -190.6459369091 -1.25D-05 9.95D-05 6.36D-06 2.5 - d= 0,ls=0.0,diis 7 -190.6459378693 -9.60D-07 1.96D-05 2.89D-07 2.8 - d= 0,ls=0.0,diis 8 -190.6459379132 -4.40D-08 2.10D-06 1.77D-09 3.2 - d= 0,ls=0.0,diis 9 -190.6459379135 -3.29D-10 3.77D-07 8.86D-11 3.5 - d= 0,ls=0.0,diis 10 -190.6459379136 -1.26D-11 1.05D-07 7.00D-12 3.9 + d= 0,ls=0.0,diis 1 -190.5361787284 -3.15D+02 6.72D-02 6.56D-01 1.1 + d= 0,ls=0.0,diis 2 -190.4339633925 1.02D-01 4.11D-02 1.46D+00 1.4 + d= 0,ls=0.0,diis 3 -190.6456233620 -2.12D-01 2.42D-03 1.64D-03 1.6 + d= 0,ls=0.0,diis 4 -190.6458723452 -2.49D-04 8.46D-04 3.44D-04 1.9 + d= 0,ls=0.0,diis 5 -190.6459372616 -6.49D-05 9.86D-05 4.16D-06 2.2 + d= 0,ls=0.0,diis 6 -190.6459378240 -5.62D-07 2.85D-05 5.66D-07 2.5 + d= 0,ls=0.0,diis 7 -190.6459379132 -8.92D-08 1.39D-06 4.62D-10 2.7 + d= 0,ls=0.0,diis 8 -190.6459379133 -1.12D-10 1.40D-07 4.83D-12 3.1 + d= 0,ls=0.0,diis 9 -190.6459379133 -1.19D-12 1.81D-08 8.03D-14 3.4 - Total DFT energy = -190.645937913551 - One electron energy = -505.513434016649 - Coulomb energy = 217.428574393675 - Exchange-Corr. energy = -27.142242011865 + Total DFT energy = -190.645937913349 + One electron energy = -505.513427129712 + Coulomb energy = 217.428566925151 + Exchange-Corr. energy = -27.142241430076 Nuclear repulsion energy = 124.581163721287 - Numeric. integr. density = 31.999998813418 + Numeric. integr. density = 31.999998813465 + + Total iterative time = 3.2s - Total iterative time = 3.7s - DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.001815D+01 - MO Center= 1.5D+00, 1.0D-01, -1.5D-01, r^2= 2.8D-02 + + Vector 1 Occ=2.000000D+00 E=-1.889676D+01 + MO Center= -7.7D-01, 8.6D-01, -1.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.990178 7 C s - + 12 0.993619 4 O s 13 0.027871 4 O s + + Vector 2 Occ=2.000000D+00 E=-1.006384D+01 + MO Center= 1.3D-02, -1.6D-01, 4.9D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.989790 2 C s 7 0.044323 2 C s + 1 -0.033250 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.005314D+01 + MO Center= 6.5D-01, 1.0D+00, -1.2D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989932 1 C s 2 0.043809 1 C s + 6 0.034496 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.001815D+01 + MO Center= 1.3D-02, -1.5D+00, -1.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.990178 7 C s 20 0.046486 7 C s + Vector 5 Occ=2.000000D+00 E=-1.020613D+00 - MO Center= -6.7D-01, -3.7D-01, -6.6D-02, r^2= 6.8D-01 + MO Center= -3.5D-01, 6.8D-01, -1.4D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.663589 4 O s 7 0.228151 2 C s 2 0.221828 1 C s 12 -0.192789 4 O s - 15 0.167490 4 O py - + 14 0.171443 4 O px 3 -0.117858 1 C px + 9 0.105200 2 C py 6 -0.099842 2 C s + 1 -0.097499 1 C s 15 -0.068765 4 O py + Vector 6 Occ=2.000000D+00 E=-7.092902D-01 - MO Center= 1.1D+00, 5.5D-02, 1.5D-02, r^2= 1.5D+00 + MO Center= 5.1D-03, -1.1D+00, -6.8D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.550851 7 C s 7 0.315668 2 C s 13 -0.262388 4 O s 19 -0.198760 7 C s - + 24 0.142444 8 H s 9 -0.139986 2 C py + 26 0.137842 10 H s 25 0.136949 9 H s + 6 -0.112381 2 C s 11 0.082244 3 H s + Vector 7 Occ=2.000000D+00 E=-6.167691D-01 - MO Center= -8.5D-01, 4.6D-01, -2.3D-02, r^2= 1.8D+00 + MO Center= 4.9D-01, 8.3D-01, -6.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.576122 1 C s 13 -0.479449 4 O s - 18 0.212247 6 H s 17 0.203287 5 H s - 1 -0.192215 1 C s 9 0.166837 2 C py - - Vector 8 Occ=2.000000D+00 E=-5.580712D-01 - MO Center= 1.7D-01, 4.0D-02, 2.7D-01, r^2= 2.6D+00 + 18 0.212247 6 H s 17 0.203288 5 H s + 1 -0.192215 1 C s 8 0.173766 2 C px + 20 -0.128578 7 C s 3 0.117465 1 C px + 12 0.112713 4 O s 7 0.095795 2 C s + + Vector 8 Occ=2.000000D+00 E=-5.580713D-01 + MO Center= 6.3D-02, -1.8D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.508797 2 C s 11 0.267319 3 H s 20 -0.257589 7 C s 13 -0.215330 4 O s - 2 -0.212460 1 C s 10 0.172510 2 C pz - 5 0.159207 1 C pz 6 -0.158293 2 C s - + 2 -0.212460 1 C s 10 0.176822 2 C pz + 5 0.158351 1 C pz 6 -0.158293 2 C s + 25 -0.148374 9 H s 17 -0.139778 5 H s + Vector 9 Occ=2.000000D+00 E=-4.648790D-01 - MO Center= -2.9D-01, 2.1D-01, 1.5D-01, r^2= 2.6D+00 + MO Center= 2.4D-01, 2.8D-01, 1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.333614 1 C px 10 -0.322232 2 C pz - 18 -0.270038 6 H s 5 -0.236941 1 C pz - 21 -0.234140 7 C px 14 0.192552 4 O px - 13 -0.181472 4 O s 11 -0.165798 3 H s - - Vector 10 Occ=2.000000D+00 E=-4.162589D-01 - MO Center= -9.2D-02, 2.1D-01, -1.5D-01, r^2= 2.5D+00 + 10 0.332227 2 C pz 4 0.329667 1 C py + 18 0.270038 6 H s 5 0.242745 1 C pz + 22 -0.233824 7 C py 15 0.194653 4 O py + 13 0.181472 4 O s 11 0.165798 3 H s + 26 0.146267 10 H s 17 -0.134784 5 H s + + Vector 10 Occ=2.000000D+00 E=-4.162590D-01 + MO Center= 1.9D-01, 8.5D-02, -1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.333661 2 C px 5 0.309311 1 C pz + 5 0.332709 1 C pz 9 0.327634 2 C py 17 -0.287143 5 H s 13 -0.271330 4 O s - 4 -0.243621 1 C py 15 0.212032 4 O py - 23 -0.198825 7 C pz 22 0.185132 7 C py - 25 0.183006 9 H s 9 0.163732 2 C py - + 14 0.229128 4 O px 23 -0.220430 7 C pz + 3 -0.214125 1 C px 25 0.183006 9 H s + 8 0.168729 2 C px 21 0.155225 7 C px + Vector 11 Occ=2.000000D+00 E=-3.892399D-01 - MO Center= 1.2D+00, 1.8D-01, -6.9D-03, r^2= 2.3D+00 + MO Center= 1.2D-01, -1.2D+00, -4.4D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.427047 7 C py 24 0.398888 8 H s - 23 0.291857 7 C pz 26 -0.255720 10 H s - 9 0.171456 2 C py 25 -0.167561 9 H s - 14 -0.164073 4 O px 13 0.150323 4 O s - + 21 0.453713 7 C px 24 0.398888 8 H s + 26 -0.255720 10 H s 23 0.240499 7 C pz + 8 0.178935 2 C px 25 -0.167561 9 H s + 15 0.165232 4 O py 13 0.150323 4 O s + 18 -0.141748 6 H s 5 -0.122930 1 C pz + Vector 12 Occ=2.000000D+00 E=-3.611016D-01 - MO Center= 8.5D-01, -9.0D-02, -2.2D-01, r^2= 2.8D+00 + MO Center= -1.5D-01, -8.4D-01, -2.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.376285 10 H s 25 -0.317757 9 H s - 21 0.307389 7 C px 22 -0.283333 7 C py - 23 0.272124 7 C pz 15 0.261382 4 O py - 13 -0.228826 4 O s 3 0.206112 1 C px - 18 -0.201064 6 H s 4 -0.151038 1 C py - + 22 -0.299832 7 C py 23 0.298138 7 C pz + 21 -0.264634 7 C px 14 0.260768 4 O px + 13 -0.228826 4 O s 18 -0.201064 6 H s + 4 -0.196960 1 C py 3 -0.172636 1 C px + Vector 13 Occ=2.000000D+00 E=-3.364854D-01 - MO Center= 1.7D-01, 2.6D-01, 1.2D-01, r^2= 2.7D+00 + MO Center= 2.7D-01, -1.8D-01, 8.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.344075 2 C pz 11 0.320420 3 H s - 23 -0.313539 7 C pz 17 0.280344 5 H s - 25 0.268111 9 H s 21 0.256620 7 C px - 5 -0.253256 1 C pz 8 -0.247813 2 C px - 18 -0.243884 6 H s - + 10 0.356966 2 C pz 23 -0.322572 7 C pz + 11 0.320420 3 H s 17 0.280344 5 H s + 25 0.268111 9 H s 5 -0.265430 1 C pz + 22 -0.253151 7 C py 9 0.245384 2 C py + 18 -0.243884 6 H s 4 -0.139103 1 C py + Vector 14 Occ=2.000000D+00 E=-3.056767D-01 - MO Center= -2.7D-01, -1.5D-01, -1.0D-02, r^2= 2.2D+00 + MO Center= -1.4D-01, 2.7D-01, 1.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.492937 4 O px 4 0.371535 1 C py - 15 -0.284195 4 O py 24 0.241480 8 H s - 16 0.232486 4 O pz 8 -0.217247 2 C px - 9 -0.198520 2 C py 10 -0.199237 2 C pz - 21 0.192047 7 C px 11 -0.177480 3 H s - + 15 0.484362 4 O py 3 -0.379166 1 C px + 14 0.278472 4 O px 16 -0.256221 4 O pz + 24 -0.241480 8 H s 9 -0.229574 2 C py + 8 0.209548 2 C px 22 0.199377 7 C py + 11 0.177480 3 H s 10 0.172300 2 C pz + Vector 15 Occ=2.000000D+00 E=-2.325406D-01 - MO Center= -4.6D-01, -1.9D-01, -1.4D-03, r^2= 1.8D+00 + MO Center= -1.7D-01, 4.7D-01, 2.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.482068 2 C py 15 -0.446353 4 O py - 13 0.348481 4 O s 3 0.346467 1 C px - 5 0.254042 1 C pz 16 -0.239112 4 O pz - 4 0.222810 1 C py 14 -0.191700 4 O px - 26 0.178023 10 H s - + 8 0.487594 2 C px 14 -0.461206 4 O px + 4 -0.360772 1 C py 13 0.348481 4 O s + 3 0.233911 1 C px 5 0.222150 1 C pz + 15 0.215724 4 O py 16 -0.184137 4 O pz + 26 0.178023 10 H s 21 -0.130379 7 C px + Vector 16 Occ=2.000000D+00 E=-1.526757D-01 - MO Center= -7.5D-01, -6.1D-01, -1.6D-01, r^2= 1.1D+00 + MO Center= -5.9D-01, 7.8D-01, -8.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.797089 4 O pz 14 -0.473107 4 O px + 16 0.819364 4 O pz 15 0.465214 4 O py 11 -0.193931 3 H s 18 -0.193577 6 H s - 17 0.189696 5 H s 15 -0.183071 4 O py - 21 -0.154770 7 C px - + 17 0.189696 5 H s 22 0.154219 7 C py + 20 0.102496 7 C s 23 0.073167 7 C pz + 14 -0.070103 4 O px 24 -0.059967 8 H s + Vector 17 Occ=0.000000D+00 E= 2.311575D-01 - MO Center= -3.9D-01, 4.0D-02, 1.1D-01, r^2= 1.7D+00 + MO Center= 7.0D-02, 3.9D-01, 1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.735574 2 C py 14 0.518794 4 O px - 3 -0.474922 1 C px 4 -0.422615 1 C py - 5 -0.380613 1 C pz 15 -0.267962 4 O py - 16 0.250247 4 O pz 26 0.232516 10 H s - 24 -0.206142 8 H s - + 8 0.744776 2 C px 15 -0.511247 4 O py + 4 0.500309 1 C py 3 -0.440612 1 C px + 5 -0.323378 1 C pz 16 0.271655 4 O pz + 14 -0.261543 4 O px 26 0.232516 10 H s + 24 -0.206142 8 H s 2 -0.145902 1 C s + Vector 18 Occ=0.000000D+00 E= 3.106691D-01 - MO Center= -4.5D-01, -1.6D-01, -4.6D-02, r^2= 1.5D+00 + MO Center= -1.4D-01, 4.5D-01, -2.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.755042 4 O py 13 0.620568 4 O s - 4 0.554898 1 C py 7 -0.349303 2 C s - 10 0.336378 2 C pz 9 0.328351 2 C py - 2 -0.325530 1 C s 8 0.312443 2 C px - 24 -0.308798 8 H s 16 0.283178 4 O pz - + 14 0.769586 4 O px 13 0.620568 4 O s + 3 0.570000 1 C px 7 -0.349303 2 C s + 8 0.349514 2 C px 9 -0.333018 2 C py + 2 -0.325530 1 C s 24 -0.308798 8 H s + 15 -0.295089 4 O py 10 0.292446 2 C pz + Vector 19 Occ=0.000000D+00 E= 3.803588D-01 - MO Center= 1.2D-01, 1.3D-01, 2.6D-01, r^2= 2.9D+00 + MO Center= 1.5D-01, -1.3D-01, 2.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -0.664904 3 H s 10 0.608808 2 C pz - 23 0.550986 7 C pz 25 0.528796 9 H s - 18 -0.511174 6 H s 5 0.433367 1 C pz + 11 -0.664904 3 H s 10 0.627528 2 C pz + 23 0.573789 7 C pz 25 0.528796 9 H s + 18 -0.511174 6 H s 5 0.465871 1 C pz 2 0.356604 1 C s 26 -0.342466 10 H s - 17 0.335032 5 H s 4 -0.292767 1 C py - + 17 0.335032 5 H s 3 -0.234905 1 C px + Vector 20 Occ=0.000000D+00 E= 4.109588D-01 - MO Center= 5.8D-01, 2.2D-01, 3.9D-02, r^2= 2.3D+00 + MO Center= 1.9D-01, -5.9D-01, 6.0D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.883107 7 C px 7 0.834788 2 C s - 17 -0.580406 5 H s 8 0.573816 2 C px + 22 -0.878809 7 C py 7 0.834788 2 C s + 17 -0.580406 5 H s 9 -0.571835 2 C py 2 0.456625 1 C s 11 -0.437811 3 H s - 26 -0.348894 10 H s 5 -0.306278 1 C pz + 26 -0.348894 10 H s 5 -0.328089 1 C pz 24 -0.262778 8 H s 20 -0.235426 7 C s - - Vector 21 Occ=0.000000D+00 E= 4.370189D-01 - MO Center= -8.8D-01, 6.7D-01, -2.8D-02, r^2= 2.3D+00 + + Vector 21 Occ=0.000000D+00 E= 4.370188D-01 + MO Center= 7.1D-01, 8.5D-01, -9.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.215241 1 C s 18 -0.783366 6 H s 17 -0.771828 5 H s 7 -0.719494 2 C s - 11 0.373004 3 H s 21 -0.328414 7 C px - 4 0.302418 1 C py 20 0.267795 7 C s - 14 0.245515 4 O px 3 -0.202844 1 C px - - Vector 22 Occ=0.000000D+00 E= 4.425217D-01 - MO Center= 8.4D-03, 2.3D-01, 3.4D-02, r^2= 2.8D+00 + 11 0.373004 3 H s 22 0.333962 7 C py + 3 0.303150 1 C px 20 0.267796 7 C s + 15 -0.244855 4 O py 1 -0.196117 1 C s + + Vector 22 Occ=0.000000D+00 E= 4.425216D-01 + MO Center= 2.3D-01, -1.9D-02, 8.0D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.798781 2 C s 3 -0.662041 1 C px - 25 -0.639037 9 H s 23 -0.565455 7 C pz - 18 -0.549558 6 H s 11 -0.510277 3 H s - 4 0.359448 1 C py 8 -0.283861 2 C px - 26 0.276294 10 H s 22 0.260031 7 C py - + 7 0.798781 2 C s 4 0.640897 1 C py + 25 -0.639037 9 H s 23 -0.589638 7 C pz + 18 -0.549558 6 H s 11 -0.510278 3 H s + 3 0.413855 1 C px 9 0.279766 2 C py + 26 0.276293 10 H s 16 -0.222210 4 O pz + Vector 23 Occ=0.000000D+00 E= 4.683224D-01 - MO Center= 1.5D+00, 2.0D-01, 4.7D-02, r^2= 1.6D+00 + MO Center= 1.4D-01, -1.5D+00, 1.6D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.010541 7 C py 24 -0.890331 8 H s - 26 0.680557 10 H s 9 -0.375055 2 C py - 23 0.349187 7 C pz 2 0.297149 1 C s + 21 1.041477 7 C px 24 -0.890330 8 H s + 26 0.680558 10 H s 8 -0.375563 2 C px + 2 0.297149 1 C s 23 0.231865 7 C pz 13 -0.164278 4 O s 17 -0.160091 5 H s - 20 0.155059 7 C s - + 20 0.155057 7 C s 14 -0.146186 4 O px + Vector 24 Occ=0.000000D+00 E= 4.859826D-01 - MO Center= 1.7D+00, 7.3D-02, -2.5D-01, r^2= 1.9D+00 + MO Center= -3.1D-02, -1.6D+00, -2.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.435602 7 C s 26 -0.787063 10 H s - 25 -0.710566 9 H s 24 -0.672093 8 H s - 21 0.373474 7 C px 7 -0.353474 2 C s + 20 1.435602 7 C s 26 -0.787062 10 H s + 25 -0.710566 9 H s 24 -0.672094 8 H s + 22 -0.367923 7 C py 7 -0.353474 2 C s 17 0.239147 5 H s 11 0.228712 3 H s - 19 -0.228712 7 C s 23 -0.158994 7 C pz - + 19 -0.228712 7 C s 23 -0.157966 7 C pz + Vector 25 Occ=0.000000D+00 E= 5.466315D-01 - MO Center= -2.0D-01, 2.5D-01, 1.5D-01, r^2= 2.0D+00 + MO Center= 2.8D-01, 1.8D-01, 1.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.946375 2 C px 5 0.724914 1 C pz - 17 0.559401 5 H s 4 -0.527129 1 C py - 20 -0.470371 7 C s 23 -0.470429 7 C pz - 2 0.368497 1 C s 18 -0.309030 6 H s - 7 -0.296254 2 C s 26 0.265335 10 H s - + 9 0.939891 2 C py 5 -0.777519 1 C pz + 17 -0.559401 5 H s 23 0.491398 7 C pz + 20 0.470371 7 C s 3 0.449467 1 C px + 2 -0.368497 1 C s 18 0.309030 6 H s + 7 0.296254 2 C s 26 -0.265335 10 H s + Vector 26 Occ=0.000000D+00 E= 5.682174D-01 - MO Center= -2.3D-02, 2.2D-01, 2.1D-01, r^2= 2.3D+00 + MO Center= 2.5D-01, 9.0D-03, 1.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.907062 2 C pz 11 -0.670571 3 H s - 3 0.660290 1 C px 18 0.535411 6 H s - 25 -0.460845 9 H s 23 -0.428411 7 C pz - 21 -0.392687 7 C px 5 -0.385782 1 C pz - 17 -0.296453 5 H s 20 0.245885 7 C s - + 10 0.925575 2 C pz 11 -0.670571 3 H s + 4 -0.644011 1 C py 18 0.535411 6 H s + 25 -0.460845 9 H s 23 -0.429206 7 C pz + 22 0.396950 7 C py 5 -0.371806 1 C pz + 17 -0.296453 5 H s 3 -0.255858 1 C px + center of mass -------------- - x = -0.09363142 y = -0.07222925 z = -0.00828829 + x = -0.06833129 y = 0.09685946 z = 0.00129810 moments of inertia (a.u.) ------------------ - 99.813555097785 -7.505678713032 -3.786791443876 - -7.505678713032 271.609884526384 -3.870407638705 - -3.786791443876 -3.870407638705 304.037353549283 - + 271.516984625276 0.000000000000 0.000000000001 + 0.000000000000 99.409912166667 -0.000000000000 + 0.000000000001 -0.000000000000 304.533896381510 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 0.237574 0.118787 0.118787 -0.000000 - 1 0 1 0 0.408150 0.204075 0.204075 0.000000 - 1 0 0 1 0.160837 0.080418 0.080418 0.000000 - - 2 2 0 0 -16.922967 -81.422102 -81.422102 145.921237 - 2 1 1 0 -1.049255 -0.524616 -0.524616 -0.000023 - 2 1 0 1 -0.275586 -0.137803 -0.137803 0.000019 - 2 0 2 0 -18.006962 -29.090569 -29.090569 40.174177 - 2 0 1 1 -0.581286 -0.290648 -0.290648 0.000011 - 2 0 0 2 -16.763299 -21.487226 -21.487226 26.211153 - - int_init: cando_txs set to always be F + + 1 1 0 0 0.412354 0.206177 0.206177 0.000000 + 1 0 1 0 -0.258353 -0.129176 -0.129176 -0.000000 + 1 0 0 1 0.110061 0.055031 0.055031 -0.000000 + + 2 2 0 0 -18.020602 -29.119854 -29.119854 40.219106 + 2 1 1 0 1.129921 -1.873046 -1.873046 4.876014 + 2 1 0 1 -0.403333 0.546108 0.546108 -1.495550 + 2 0 2 0 -17.028791 -81.350453 -81.350453 145.672115 + 2 0 1 1 0.169371 -0.799899 -0.799899 1.769169 + 2 0 0 2 -16.643833 -21.529589 -21.529589 26.415346 + + + Parallel integral file used 3 records with 0 large values + NWChem TDDFT Module ------------------- - - + + dmo_tddft_cd_velocity - - + + General Information ------------------- - No. of orbitals : 52 - Alpha orbitals : 26 - Beta orbitals : 26 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 26 + No. of orbitals : 52 + Alpha orbitals : 26 + Beta orbitals : 26 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 26 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-10 - + Schwarz screening : 0.10D-10 + XC Information -------------- B3LYP Method XC Potential @@ -802,32 +832,32 @@ task tddft energy Becke 1988 Exchange Functional 0.72 non-local Lee-Yang-Parr Correlation Functional 0.81 VWN I RPA Correlation Functional 0.19 local - + TDDFT Information ----------------- Calculation type : TDDFT Wavefunction type : Restricted singlets - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-05 - + Davidson threshold : 0.10D-05 + Memory Information ------------------ - Available GA space size is 52428124 doubles - Available MA space size is 26213884 doubles + Available GA space size is 485799344 doubles + Available MA space size is 566765060 doubles Length of a trial vector is 160 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2696432 doubles Estimated peak MA usage is 800 doubles - + 1 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -840,75 +870,88 @@ task tddft energy Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 1 0 0.26E-01 0.10+100 1.1 - 2 3 0 0.93E-02 0.15E-02 1.5 - 3 5 0 0.29E-02 0.48E-04 1.5 - 4 7 0 0.14E-02 0.48E-05 1.5 - 5 9 0 0.46E-03 0.88E-06 1.5 - 6 11 0 0.13E-03 0.98E-07 1.5 - 7 13 0 0.31E-04 0.86E-08 1.5 - 8 15 0 0.13E-04 0.23E-09 1.5 - 9 17 0 0.31E-05 0.20E-10 1.5 - 10 19 1 0.47E-06 0.19E-11 1.5 + fock_xcd3d: ctype 2 + fock_xcd3d: ctype 2 + 1 1 0 0.26E-01 0.10+100 1.2 + fock_xcd3d: ctype 2 + fock_xcd3d: ctype 2 + 2 3 0 0.93E-02 0.15E-02 1.6 + fock_xcd3d: ctype 2 + fock_xcd3d: ctype 2 + 3 5 0 0.29E-02 0.48E-04 1.6 + fock_xcd3d: ctype 2 + fock_xcd3d: ctype 2 + 4 7 0 0.14E-02 0.48E-05 1.6 + fock_xcd3d: ctype 2 + fock_xcd3d: ctype 2 + 5 9 0 0.46E-03 0.88E-06 1.6 + fock_xcd3d: ctype 2 + fock_xcd3d: ctype 2 + 6 11 0 0.13E-03 0.98E-07 1.6 + fock_xcd3d: ctype 2 + fock_xcd3d: ctype 2 + 7 13 0 0.31E-04 0.86E-08 1.7 + fock_xcd3d: ctype 2 + fock_xcd3d: ctype 2 + 8 15 0 0.13E-04 0.23E-09 1.8 + fock_xcd3d: ctype 2 + fock_xcd3d: ctype 2 + 9 17 0 0.31E-05 0.20E-10 1.6 + fock_xcd3d: ctype 2 + fock_xcd3d: ctype 2 + 10 19 1 0.47E-06 0.19E-11 1.6 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -190.645937913551 a.u. - + + Ground state a -190.645937913349 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.309531795 a.u. 8.4228 eV + Root 1 singlet a 0.309531770 a.u. 8.4228 eV ---------------------------------------------------------------------------- - Transition Moments X 0.02712 Y 0.00013 Z 0.00431 - Transition Moments XX -0.13921 XY 0.08588 XZ 0.12048 - Transition Moments YY 0.03454 YZ -0.08784 ZZ 0.13197 - Dipole Oscillator Strength 0.00016 - + Transition Moments X 0.00063 Y 0.02718 Z -0.00388 + Transition Moments XX -0.00668 XY 0.10449 XZ 0.08113 + Transition Moments YY 0.12673 YZ 0.11042 ZZ -0.14735 + Dipole Oscillator Strength 0.0001555858 + Electric Quadrupole 0.0000000077 + Magnetic Dipole 0.0000013129 + Total Oscillator Strength 0.0001569064 + Electric Transition Dipole: - X 0.0271175 Y 0.0001305 Z 0.0043123 + X 0.0006282 Y 0.0271753 Z -0.0038837 Magnetic Transition Dipole (Length): - X 0.1037395 Y 0.3006937 Z 0.1352845 + X -0.3089557 Y 0.1194547 Z -0.0987796 Magnetic Transition Dipole * 1/c : - X 0.0007570 Y 0.0021943 Z 0.0009872 - Rotatory Strength (1E-40 esu**2cm**2): 1.6198056 - + X -0.0022546 Y 0.0008717 Z -0.0007208 + Rotatory Strength (1E-40 esu**2cm**2): 1.6198068 + Electric Transition Dipole (velocity representation): - X 0.0133995 Y 0.0015458 Z 0.0070198 + X -0.0017113 Y 0.0135876 Z -0.0066077 Oscillator Strength (velocity repr.) : 0.0000477 Oscillator Strength (mixed repr. ) : 0.0000813 - Rotatory Strength (velocity repr.) : 1.3222052 - - Occ. 16 a --- Virt. 17 a -0.99717 X - + Rotatory Strength (velocity repr.) : 1.3222002 + + Occ. 16 a --- Virt. 17 a 0.99717 X + Target root = 1 Target symmetry = none - Ground state energy = -190.645937913551 - Excitation energy = 0.309531794759 - Excited state energy = -190.336406118792 - + Ground state energy = -190.645937913349 + Excitation energy = 0.309531770494 + Excited state energy = -190.336406142855 + + stored tddft:energy -190.33640614285483 + + Task times cpu: 19.4s wall: 19.4s + - Task times cpu: 18.3s wall: 18.3s - - NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 687 687 3.89e+05 9600 3.05e+05 107 0 1540 -number of processes/call 1.01e+00 1.21e+00 1.08e+00 0.00e+00 0.00e+00 -bytes total: 3.07e+07 2.68e+06 2.12e+07 2.70e+03 0.00e+00 1.23e+04 -bytes remote: 4.45e+05 2.70e+05 6.57e+06 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 8146400 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -917,45 +960,64 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 17 51 + maximum number of blocks 21 53 current total bytes 0 0 - maximum total bytes 6788368 22511896 - maximum total K-bytes 6789 22512 + maximum total bytes 6207424 22511880 + maximum total K-bytes 6208 22512 maximum total M-bytes 7 23 - - + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - + + 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. 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. 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. 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, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + 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, + 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 + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + AUTHORS ------- - 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, - S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, - V. Anisimov, 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, M. 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, + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + 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, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, 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, 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: 18.3s wall: 18.4s + Total times cpu: 19.4s wall: 19.4s diff --git a/travis/build_env.sh b/travis/build_env.sh index 931a498d01..85f4a9e98f 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -174,6 +174,15 @@ if [[ "$os" == "Linux" ]]; then # sh ./"$hpc".sh -a -c -s --action remove --install-dir $IONEAPI_ROOT --eula accept sh ./"$base".sh -a -c -s --action install --components intel.oneapi.lin.mkl.devel --install-dir $IONEAPI_ROOT --eula accept + if [[ "$?" != 0 ]]; then + df -h + echo "base kit install failed: exit code " "${?}" + exit 1 + fi + rm -rf $IONEAPI_ROOT/mkl/latest/lib/ia32 + rm -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*sycl* + rm -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*_pgi_* + rm -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*_gf_* intel_components="intel.oneapi.lin.ifort-compiler:intel.oneapi.lin.dpcpp-cpp-compiler-pro" if [[ "$MPI_IMPL" == "intel" ]]; then intel_components+=":intel.oneapi.lin.mpi.devel" @@ -186,6 +195,7 @@ if [[ "$os" == "Linux" ]]; then echo "hpc kit install failed: exit code " "${?}" exit 1 fi + rm -rf $IONEAPI_ROOT/compiler/latest/linux/lib/oclfpga rm -f ./"$hpc".sh ./"$base".sh #Critical updates for 2023.2 # wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/0d65c8d4-f245-4756-80c4-6712b43cf835/l_fortran-compiler_p_2023.2.1.8.sh @@ -248,11 +258,12 @@ if [[ "$os" == "Linux" ]]; then if [[ "$FC" == "nvfortran" ]]; then $MYSUDO apt-get -y install lmod g++ libtinfo5 libncursesw5 lua-posix lua-filesystem lua-lpeg lua-luaossl nv_major=23 - nv_minor=3 + nv_minor=7 nverdot="$nv_major"."$nv_minor" nverdash="$nv_major"-"$nv_minor" arch_dpkg=`dpkg --print-architecture` - echo 'deb [trusted=yes] https://developer.download.nvidia.com/hpc-sdk/ubuntu/'$arch_dpkg' /' | $MYSUDO tee /etc/apt/sources.list.d/nvhpc.list + curl https://developer.download.nvidia.com/hpc-sdk/ubuntu/DEB-GPG-KEY-NVIDIA-HPC-SDK | sudo gpg --yes --dearmor -o /usr/share/keyrings/nvidia-hpcsdk-archive-keyring.gpg + echo 'deb [signed-by=/usr/share/keyrings/nvidia-hpcsdk-archive-keyring.gpg] https://developer.download.nvidia.com/hpc-sdk/ubuntu/'$arch_dpkg' /' | sudo tee /etc/apt/sources.list.d/nvhpc.list echo '*** added hpc-sdk source to /etc/aps ***' ls -lrt /etc/apt/sources.list.d/ || true ls -lrt /etc/apt/sources.list.d/nvhpc.list || true @@ -266,7 +277,10 @@ if [[ "$os" == "Linux" ]]; then export PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin:$PATH export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/lib:$LD_LIBRARY_PATH $MYSUDO /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin/makelocalrc -x - + #clean stuff we do not use + $MYSUDO rm -rf /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/profilers + $MYSUDO rm -rf /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/comm_libs + $MYSUDO rm -rf /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/math_libs export FC=nvfortran export CC=gcc nvfortran -V ;if [[ $? != 0 ]]; then echo "nvfortran install failed"; exit 1; fi diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc index 10ec46598a..bd39f52b92 100644 --- a/travis/nwchem.bashrc +++ b/travis/nwchem.bashrc @@ -42,7 +42,7 @@ fi if [[ "$FC" == "nvfortran" ]]; then nv_major=23 - nv_minor=3 + nv_minor=7 nverdot="$nv_major"."$nv_minor" export PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin:$PATH export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/lib:$LD_LIBRARY_PATH