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increase accuracy to address numerical instability https://github.com/nwchemgit/nwchem/issues/180
This commit is contained in:
edoapra
parent
31372d565e
commit
4137b7e86b
2 changed files with 311 additions and 251 deletions
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@ -7,10 +7,9 @@ start tddftgrad_n2
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title "N2 TDDFT Gradients with BNL/3-21G"
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geometry nocenter
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geometry noautosym
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N 0.00000000 0.00000000 -0.56556494
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N 0.00000000 0.00000000 0.56556494
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symmetry c1
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end
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basis spherical
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@ -21,7 +20,7 @@ dft
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xc xbnl07 0.90 lyp 1.00 hfexch 1.00
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cam 0.33 cam_alpha 0.0 cam_beta 1.0
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direct
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grid euler
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convergence energy 1d-9
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grid xfine
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end
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@ -1,4 +1,4 @@
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argument 1 = tddftgrad_n2.nw
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argument 1 = /home/edo/nwchem/mysette/QA/tests/tddftgrad_n2/tddftgrad_n2.nw
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@ -12,10 +12,10 @@ start tddftgrad_n2
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title "N2 TDDFT Gradients with BNL/3-21G"
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geometry nocenter
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geometry noautosym
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N 0.00000000 0.00000000 -0.56556494
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N 0.00000000 0.00000000 0.56556494
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symmetry c1
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#symmetry c1
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end
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basis spherical
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@ -26,7 +26,8 @@ dft
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xc xbnl07 0.90 lyp 1.00 hfexch 1.00
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cam 0.33 cam_alpha 0.0 cam_beta 1.0
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direct
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grid euler
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# grid euler
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convergence energy 1d-9
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grid xfine
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end
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@ -47,15 +48,15 @@ task tddft gradient
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Northwest Computational Chemistry Package (NWChem) 6.5
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------------------------------------------------------
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Northwest Computational Chemistry Package (NWChem) 7.0.0
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--------------------------------------------------------
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Environmental Molecular Sciences Laboratory
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Pacific Northwest National Laboratory
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Richland, WA 99352
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Copyright (c) 1994-2014
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Copyright (c) 1994-2019
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Pacific Northwest National Laboratory
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Battelle Memorial Institute
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@ -80,20 +81,21 @@ task tddft gradient
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Job information
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---------------
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hostname = orion
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program = ../../../bin/LINUX64/nwchem
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date = Tue Sep 2 17:32:09 2014
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hostname = durian
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program = /home/edo/nwchem/mysette/bin/LINUX64/nwchem.ga571
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date = Fri Feb 14 18:29:55 2020
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compiled = Sat_Aug_30_06:49:11_2014
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source = /home/niri/nwchem/nwchem-6.5
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nwchem branch = 6.5
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nwchem revision = 26025
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ga revision = 10501
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input = tddftgrad_n2.nw
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compiled = Fri_Feb_14_13:56:13_2020
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source = /home/edo/nwchem/mysette
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nwchem branch = 7.0.0
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nwchem revision = nwchem_on_git-1417-g98b072225
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ga revision = 5.7.1
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use scalapack = F
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input = /home/edo/nwchem/mysette/QA/tests/tddftgrad_n2/tddftgrad_n2.nw
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prefix = tddftgrad_n2.
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data base = ./tddftgrad_n2.db
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status = startup
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nproc = 4
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nproc = 2
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time left = -1s
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@ -101,10 +103,10 @@ task tddft gradient
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Memory information
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------------------
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heap = 13107196 doubles = 100.0 Mbytes
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stack = 13107201 doubles = 100.0 Mbytes
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heap = 13107198 doubles = 100.0 Mbytes
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stack = 13107195 doubles = 100.0 Mbytes
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global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
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total = 52428797 doubles = 400.0 Mbytes
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total = 52428793 doubles = 400.0 Mbytes
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verify = yes
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hardfail = no
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@ -128,13 +130,12 @@ task tddft gradient
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Scaling coordinates for geometry "geometry" by 1.889725989
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(inverse scale = 0.529177249)
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Turning off AUTOSYM since
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SYMMETRY directive was detected!
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------
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auto-z
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------
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no constraints, skipping 0.0000000000000000
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no constraints, skipping 0.0000000000000000
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Geometry "geometry" -> ""
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@ -192,9 +193,6 @@ task tddft gradient
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library name resolved from: environment
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library file name is: </home/niri/nwchem/nwchem-6.5/src/basis/libraries/>
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Summary of "ao basis" -> "" (spherical)
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@ -253,6 +251,10 @@ task tddft gradient
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int_init: cando_txs set to always be F
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Caching 1-el integrals
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itol2e modified to match energy
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convergence criterion.
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tol_rho modified to match energy
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convergence criterion.
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General Information
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-------------------
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@ -269,9 +271,9 @@ task tddft gradient
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This is a Direct SCF calculation.
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AO basis - number of functions: 18
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number of shells: 10
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Convergence on energy requested: 1.00D-06
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Convergence on density requested: 1.00D-05
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Convergence on gradient requested: 5.00D-04
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Convergence on energy requested: 1.00D-09
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Convergence on density requested: 1.00D-05
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Convergence on gradient requested: 5.00D-04
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XC Information
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--------------
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@ -289,13 +291,13 @@ task tddft gradient
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Grid Information
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----------------
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Grid used for XC integration: xfine
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Radial quadrature: Euler-MacLaurin
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Radial quadrature: Mura-Knowles
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Angular quadrature: Lebedev.
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Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
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--- ---------- --------- --------- ---------
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N 0.65 74 5.0 1454
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N 0.65 100 5.0 1454
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Grid pruning is: on
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Number of quadrature shells: 148
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Number of quadrature shells: 200
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Spatial weights used: Erf1
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Convergence Information
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@ -303,7 +305,7 @@ task tddft gradient
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Convergence aids based upon iterative change in
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total energy or number of iterations.
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Levelshifting, if invoked, occurs when the
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HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
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HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
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DIIS, if invoked, will attempt to extrapolate
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using up to (NFOCK): 10 stored Fock matrices.
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@ -315,11 +317,11 @@ task tddft gradient
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Screening Tolerance Information
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-------------------------------
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Density screening/tol_rho: 1.00D-10
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AO Gaussian exp screening on grid/accAOfunc: 14
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Density screening/tol_rho: 1.00D-12
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AO Gaussian exp screening on grid/accAOfunc: 21
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CD Gaussian exp screening on grid/accCDfunc: 20
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XC Gaussian exp screening on grid/accXCfunc: 20
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Schwarz screening/accCoul: 1.00D-08
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Schwarz screening/accCoul: 1.00D-10
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Superposition of Atomic Density Guess
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@ -336,41 +338,41 @@ task tddft gradient
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HOMO = -0.393662
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LUMO = 0.047550
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Time after variat. SCF: 0.1
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Time prior to 1st pass: 0.1
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Time after variat. SCF: 0.2
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Time prior to 1st pass: 0.2
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Grid_pts file = ./tddftgrad_n2.gridpts.0
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Record size in doubles = 12289 No. of grid_pts per rec = 3070
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Max. records in memory = 21 Max. recs in file = 90585
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Max. records in memory = 54 Max. recs in file = 382431
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Grid integrated density: 13.999999799949
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Grid integrated density: 13.999998904431
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Requested integration accuracy: 0.10E-07
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Memory utilization after 1st SCF pass:
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Heap Space remaining (MW): 12.85 12848604
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Heap Space remaining (MW): 12.44 12443086
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Stack Space remaining (MW): 13.11 13106980
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convergence iter energy DeltaE RMS-Dens Diis-err time
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---------------- ----- ----------------- --------- --------- --------- ------
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d= 0,ls=0.0,diis 1 -106.7484021740 -1.30D+02 2.27D-02 5.47D-01 0.2
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Grid integrated density: 13.999999803154
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d= 0,ls=0.0,diis 1 -106.7484023083 -1.30D+02 2.27D-02 5.47D-01 0.7
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Grid integrated density: 13.999998914881
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Requested integration accuracy: 0.10E-07
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d= 0,ls=0.0,diis 2 -106.7715170302 -2.31D-02 4.06D-03 1.07D-02 0.4
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d= 0,ls=0.0,diis 3 -106.7723227735 -8.06D-04 9.69D-04 1.12D-03 0.5
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d= 0,ls=0.0,diis 4 -106.7724311708 -1.08D-04 1.43D-04 4.02D-06 0.6
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d= 0,ls=0.0,diis 5 -106.7724316319 -4.61D-07 1.40D-05 5.17D-09 0.8
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d= 0,ls=0.0,diis 6 -106.7724316329 -9.88D-10 4.17D-07 8.36D-12 0.9
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d= 0,ls=0.0,diis 2 -106.7715171521 -2.31D-02 4.06D-03 1.07D-02 1.0
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d= 0,ls=0.0,diis 3 -106.7723227653 -8.06D-04 9.69D-04 1.12D-03 1.4
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d= 0,ls=0.0,diis 4 -106.7724311700 -1.08D-04 1.43D-04 4.02D-06 1.8
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d= 0,ls=0.0,diis 5 -106.7724316314 -4.61D-07 1.40D-05 5.18D-09 2.2
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d= 0,ls=0.0,diis 6 -106.7724316324 -9.88D-10 4.64D-07 2.57D-11 2.5
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Total DFT energy = -106.772431632854
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One electron energy = -191.861893046353
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Coulomb energy = 73.610611355848
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Exchange-Corr. energy = -11.444852745590
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Total DFT energy = -106.772431632350
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One electron energy = -191.861893088560
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Coulomb energy = 73.610611403157
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Exchange-Corr. energy = -11.444852750188
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Nuclear repulsion energy = 22.923702803241
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Numeric. integr. density = 13.999999988203
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Numeric. integr. density = 13.999999994531
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Total iterative time = 0.8s
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Total iterative time = 2.4s
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@ -378,139 +380,169 @@ task tddft gradient
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------------------------------------
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Vector 1 Occ=2.000000D+00 E=-1.385518D+01
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MO Center= 2.3D-15, -1.6D-15, 1.8D-05, r^2= 3.4D-01
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MO Center= -4.0D-15, -2.9D-15, 5.5D-04, r^2= 3.4D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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1 0.694367 1 N s 10 -0.694388 2 N s
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1 0.694042 1 N s 10 -0.694713 2 N s
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2 0.082958 1 N s 11 -0.083032 2 N s
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6 -0.063538 1 N s 15 0.063557 2 N s
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9 -0.025263 1 N pz 18 -0.025265 2 N pz
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Vector 2 Occ=2.000000D+00 E=-1.385248D+01
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MO Center= -8.6D-15, -2.1D-14, -1.8D-05, r^2= 3.4D-01
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MO Center= 1.3D-15, 1.8D-15, -5.5D-04, r^2= 3.4D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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1 0.694257 1 N s 10 0.694235 2 N s
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1 0.694582 1 N s 10 0.693910 2 N s
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2 0.075666 1 N s 11 0.075586 2 N s
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Vector 3 Occ=2.000000D+00 E=-1.194800D+00
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MO Center= 4.1D-12, 4.5D-12, 1.4D-08, r^2= 4.7D-01
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MO Center= -5.3D-13, -2.3D-13, 4.5D-07, r^2= 4.7D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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6 0.335840 1 N s 15 0.335840 2 N s
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6 0.335840 1 N s 15 0.335841 2 N s
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5 0.222366 1 N pz 14 -0.222366 2 N pz
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2 0.178234 1 N s 11 0.178234 2 N s
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1 -0.169370 1 N s 10 -0.169370 2 N s
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9 0.080626 1 N pz 18 -0.080626 2 N pz
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Vector 4 Occ=2.000000D+00 E=-5.877774D-01
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MO Center= -7.6D-12, 1.2D-11, 2.5D-07, r^2= 1.3D+00
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MO Center= -3.4D-12, -3.4D-12, 7.6D-06, r^2= 1.3D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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6 0.722302 1 N s 15 -0.722302 2 N s
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1 -0.170295 1 N s 10 0.170295 2 N s
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6 0.722300 1 N s 15 -0.722304 2 N s
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1 -0.170295 1 N s 10 0.170296 2 N s
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2 0.149679 1 N s 11 -0.149679 2 N s
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5 -0.146147 1 N pz 14 -0.146151 2 N pz
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9 -0.066991 1 N pz 18 -0.066994 2 N pz
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Vector 5 Occ=2.000000D+00 E=-5.332172D-01
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MO Center= 3.4D-12, 1.5D-11, 2.8D-08, r^2= 9.4D-01
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MO Center= -5.6D-12, -5.6D-12, 8.7D-07, r^2= 9.4D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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4 0.361797 1 N py 13 0.361797 2 N py
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8 0.333821 1 N py 17 0.333821 2 N py
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3 0.262390 1 N px 4 0.261805 1 N py
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12 0.262390 2 N px 13 0.261806 2 N py
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7 0.242100 1 N px 8 0.241561 1 N py
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16 0.242101 2 N px 17 0.241562 2 N py
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Vector 6 Occ=2.000000D+00 E=-5.332172D-01
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MO Center= -1.4D-11, 3.0D-12, 2.8D-08, r^2= 9.4D-01
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MO Center= -1.7D-13, 1.8D-13, 8.7D-07, r^2= 9.4D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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3 0.361797 1 N px 12 0.361797 2 N px
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7 0.333821 1 N px 16 0.333821 2 N px
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3 0.261805 1 N px 4 -0.262390 1 N py
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12 0.261806 2 N px 13 -0.262390 2 N py
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7 0.241561 1 N px 8 -0.242100 1 N py
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16 0.241562 2 N px 17 -0.242101 2 N py
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Vector 7 Occ=2.000000D+00 E=-4.620675D-01
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MO Center= 6.9D-12, -1.9D-11, -2.5D-07, r^2= 1.3D+00
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MO Center= 5.7D-12, 5.0D-12, -7.8D-06, r^2= 1.3D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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6 -0.405963 1 N s 15 -0.405962 2 N s
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5 0.394826 1 N pz 14 -0.394826 2 N pz
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6 -0.405966 1 N s 15 -0.405959 2 N s
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5 0.394826 1 N pz 14 -0.394825 2 N pz
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9 0.283728 1 N pz 18 -0.283728 2 N pz
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1 0.074574 1 N s 10 0.074572 2 N s
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Vector 8 Occ=0.000000D+00 E= 1.029667D-01
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MO Center= 6.3D-12, -7.6D-12, -2.9D-08, r^2= 1.1D+00
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MO Center= 2.2D-12, 2.2D-12, -9.2D-07, r^2= 1.1D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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8 0.458840 1 N py 17 -0.458840 2 N py
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7 -0.381501 1 N px 16 0.381501 2 N px
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4 0.320306 1 N py 13 -0.320306 2 N py
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3 -0.266317 1 N px 12 0.266317 2 N px
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7 0.422391 1 N px 8 0.421502 1 N py
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16 -0.422390 2 N px 17 -0.421501 2 N py
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3 0.294861 1 N px 4 0.294241 1 N py
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12 -0.294861 2 N px 13 -0.294240 2 N py
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Vector 9 Occ=0.000000D+00 E= 1.029667D-01
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MO Center= -5.4D-13, -4.5D-13, -2.9D-08, r^2= 1.1D+00
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MO Center= -4.6D-14, 4.7D-14, -9.2D-07, r^2= 1.1D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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7 0.458840 1 N px 16 -0.458840 2 N px
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8 0.381501 1 N py 17 -0.381501 2 N py
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3 0.320306 1 N px 12 -0.320306 2 N px
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4 0.266317 1 N py 13 -0.266317 2 N py
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7 0.421502 1 N px 8 -0.422391 1 N py
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16 -0.421501 2 N px 17 0.422390 2 N py
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3 0.294241 1 N px 4 -0.294861 1 N py
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12 -0.294240 2 N px 13 0.294861 2 N py
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Vector 10 Occ=0.000000D+00 E= 6.249691D-01
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MO Center= -1.3D-12, -9.7D-13, 4.0D-12, r^2= 1.8D+00
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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
|
||||
|
|
|
|||
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Add table
Add a link
Reference in a new issue